/usr/share/openbabel/2.3.2/gaff.dat is in libopenbabel4v5 2.3.2+dfsg-2.2build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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5822 5823 5824 5825 5826 5827 5828 5829 5830 5831 5832 5833 5834 5835 5836 5837 5838 | AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end
c 12.01 0.616 Sp2 C carbonyl group
c1 12.01 0.360 Sp C
c2 12.01 0.360 Sp2 C
c3 12.01 0.878 Sp3 C
ca 12.01 0.360 Sp2 C in pure aromatic systems
cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys.
cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp
cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems
cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc
ce 12.01 0.360 Inner Sp2 carbons in conjugated systems
cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce
cg 12.01 0.360 Inner Sp carbons in conjugated systems
ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg
cx 12.01 0.360 Sp3 carbons in triangle systems
cy 12.01 0.360 Sp3 carbons in square systems
cu 12.01 0.360 Sp2 carbons in triangle systems
cv 12.01 0.360 Sp2 carbons in square systems
cz 12.01 0.360 Sp2 carbon in guanidine group
h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group
h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group
h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group
h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group
h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group
ha 1.008 0.135 H bonded to aromatic carbon
hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group
hn 1.008 0.161 H bonded to nitrogen atoms
ho 1.008 0.135 Hydroxyl group
hp 1.008 0.135 H bonded to phosphate
hs 1.008 0.135 Hydrogen bonded to sulphur
hw 1.008 0.135 Hydrogen in water
hx 1.008 0.135 H bonded to C next to positively charged group
f 19.00 0.320 Fluorine
cl 35.45 1.910 Chlorine
br 79.90 2.880 Bromine
i 126.9 4.690 Iodine
n 14.01 0.530 Sp2 nitrogen in amide groups
n1 14.01 0.530 Sp N
n2 14.01 0.530 aliphatic Sp2 N with two connected atoms
n3 14.01 0.530 Sp3 N with three connected atoms
n4 14.01 0.530 Sp3 N with four connected atoms
na 14.01 0.530 Sp2 N with three connected atoms
nb 14.01 0.530 Sp2 N in pure aromatic systems
nc 14.01 0.530 Sp2 N in non-pure aromatic systems
nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc
ne 14.01 0.530 Inner Sp2 N in conjugated systems
nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne
nh 14.01 0.530 Amine N connected one or more aromatic rings
no 14.01 0.530 Nitro N
o 16.00 0.434 Oxygen with one connected atom
oh 16.00 0.465 Oxygen in hydroxyl group
os 16.00 0.465 Ether and ester oxygen
ow 16.00 0.465 Oxygen in water
p2 30.97 1.538 Phosphate with two connected atoms
p3 30.97 1.538 Phosphate with three connected atoms, such as PH3
p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2
p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3
pb 30.97 1.538 Sp2 P in pure aromatic systems
pc 30.97 1.538 Sp2 P in non-pure aromatic systems
pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc
pe 30.97 1.538 Inner Sp2 P in conjugated systems
pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe
px 30.97 1.538 Special p4 in conjugated systems
py 30.97 1.538 Special p5 in conjugated systems
s 32.06 2.900 S with one connected atom
s2 32.06 2.900 S with two connected atom, involved at least one double bond
s4 32.06 2.900 S with three connected atoms
s6 32.06 2.900 S with four connected atoms
sh 32.06 2.900 Sp3 S connected with hydrogen
ss 32.06 2.900 Sp3 S in thio-ester and thio-ether
sx 32.06 2.900 Special s4 in conjugated systems
sy 32.06 2.900 Special s6 in conjugated systems
hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss
ow-hw 553.0 0.9572 TIP3P_Water 1
br-br 123.2 2.5420 SOURCE1 4 0.0000
br-c1 352.7 1.7870 SOURCE2 4 0.0024
br-c2 278.7 1.8830 SOURCE1 31 0.0000
br-c 240.3 1.9460 SOURCE2 2 0.0285
br-c3 229.5 1.9660 SOURCE1 100 0.0000
br-ca 269.6 1.8970 SOURCE1 127 0.0058
br-cc 277.6 1.8847 SOURCE4 39 0.0068
br-cx 261.4 1.9100 SOURCE1 8 0.0000
br-i 142.4 2.6710 SOURCE1 2 0.0245
br-n1 330.4 1.8600 SOUECE3 1
br-n2 219.0 2.0380 SOURCE3 5 0.1082
br-n 320.2 1.8730 SOURCE3 4 0.0046
br-n3 265.9 1.9520 SOURCE3 2 0.0000
br-n4 282.4 1.9260 SOURCE3 3 0.0013
br-na 237.3 2.0020 SOURCE3 7 0.2156
br-nh 270.9 1.9440 SOURCE3 1 0.0000
br-no 191.0 2.1010 SOURCE3 1 0.0000
br-o 278.9 1.8000 SOUECE3 1
br-oh 237.2 1.8660 SOURCE3 1 0.0000
br-os 225.6 1.8870 SOURCE3 2 0.0000
br-p2 174.3 2.2100 SOURCE3 9 0.0510
br-p3 167.0 2.2310 SOURCE3 3 0.0101
br-p4 188.8 2.1710 SOUECE3 1
br-p5 179.3 2.1960 SOURCE3 3 0.0099
br-s 170.6 2.2200 SOUECE3 1
br-s4 134.3 2.3410 SOURCE3 1 0.0000
br-s6 172.7 2.2140 SOURCE3 3 0.0443
br-sh 174.4 2.2090 SOURCE3 1 0.0000
br-ss 176.6 2.2030 SOURCE3 3 0.0035
c1-c1 986.2 1.1810 SOURCE1 265 0.0031
c1-c2 625.0 1.3070 SOURCE1 18 0.0000
c1-c3 368.3 1.4700 SOURCE1 215 0.0017
c1-ca 404.1 1.4400 SOUECE3 1
c1-ce 607.4 1.3153 SOURCE4 6 0.0086
c1-cg 845.8 1.2220 SOURCE3 22 0.0101
c1-ch 845.8 1.2220 SOURCE3 22 same_as_c1-cg
c1-cl 419.7 1.6310 SOURCE2 6 0.0050
c1-cx 399.1 1.4440 SOURCE1 38 0.0000
c1-f 469.4 1.2700 SOURCE2 2 0.0085
c1-ha 375.9 1.0660 SOURCE3 63 0.0035
c1-hc 385.6 1.0600 SOUECE3 1
c1-i 318.8 1.9890 SOURCE2 4 0.0032
c1-n1 1014.5 1.1380 SOURCE1 170 0.0055
c1-n2 769.8 1.2100 SOURCE3 5 0.0115
c1-n3 409.8 1.3920 SOURCE2 1 0.0000
c1-n4 378.2 1.4170 SOURCE3 3 0.0032
c1-n 503.0 1.3300 SOUECE3 1
c1-na 452.0 1.3620 SOURCE3 8 0.0034
c1-ne 803.3 1.1986 SOURCE4 10 0.0088
c1-nf 803.3 1.1986 SOURCE4 10 same_as_c1-ne
c1-nh 485.0 1.3408 SOURCE4 11 0.0037
c1-no 393.0 1.4050 SOURCE3 3 0.0005
c1-o 777.0 1.1660 SOURCE2 9 0.0052
c1-oh 435.6 1.3260 SOURCE3 1 0.0000
c1-os 437.1 1.3250 SOURCE3 3 0.0148
c1-p2 289.3 1.7700 SOUECE3 1
c1-p3 275.1 1.7900 SOUECE3 1
c1-p4 275.1 1.7900 SOUECE3 1
c1-p5 302.2 1.7530 SOURCE3 2 0.0000
c1-s2 410.0 1.5950 SOURCE3 1 0.0000
c1-s 371.8 1.6300 SOURCE1 14 0.0000
c1-s4 272.9 1.7460 SOURCE3 2 0.0000
c1-s6 290.4 1.7220 SOURCE3 2 0.0000
c1-sh 324.5 1.6800 SOUECE3 1
c1-ss 325.4 1.6790 SOURCE1 10 0.0000
c2-c2 589.7 1.3240 SOURCE1 974 0.0096
c2-c3 328.3 1.5080 SOURCE1 2536 0.0021
c2-ca 357.2 1.4800 SOUECE3 1
c2-cc 522.6 1.3600 SOURCE1 771 0.0185
c2-cd 522.6 1.3600 SOURCE1 771 0.0185
c2-ce 560.5 1.3390 SOURCE3 62 0.0128
c2-cf 560.5 1.3390 SOURCE3 62 same_as_c2-ce
c2-cl 328.8 1.7220 SOURCE1 163 0.0098
c2-cu 573.9 1.3320 SOURCE2 1 0.0000
c2-cx 353.3 1.4836 SOURCE4 26 0.0064
c2-cy 331.7 1.5046 SOURCE4 9 0.0053
c2-f 368.7 1.3400 SOURCE1 34 0.0000
c2-h4 348.6 1.0840 SOURCE3 40 0.0058
c2-h5 338.0 1.0915 SOURCE4 42 0.0017
c2-ha 344.3 1.0870 SOURCE3 797 0.0046
c2-hc 344.3 1.0870 SOURCE3 789 0.0046
c2-hx 350.1 1.0830 SOURCE3 3 0.0008
c2-i 223.2 2.1530 SOURCE3 2 0.0000
c2-n1 546.0 1.3060 SOURCE3 4 0.0161
c2-n2 581.1 1.2880 SOURCE1 103 0.0100
c2-n3 486.3 1.3400 SOUECE3 1
c2-n 390.5 1.4070 SOURCE3 9 0.0124
c2-n4 309.1 1.4820 SOURCE3 5 0.0064
c2-na 411.1 1.3910 SOURCE3 31 0.0289
c2-nc 533.0 1.3130 SOURCE1 99 0.0095
c2-nd 533.0 1.3130 SOURCE1 99 same_as_c2-nc
c2-ne 597.7 1.2800 SOURCE3 37 0.0110
c2-nf 597.7 1.2800 SOURCE3 37 same_as_c2-ne
c2-nh 462.6 1.3550 SOURCE3 38 0.0413
c2-no 345.6 1.4457 SOURCE4 7 0.0087
c2-o 623.6 1.2244 SOURCE4 15 0.0036
c2-oh 425.4 1.3330 SOURCE1 53 0.0000
c2-os 392.6 1.3570 SOURCE1 315 0.0097
c2-p2 375.9 1.6700 SOURCE3 62 0.0147
c2-p3 246.6 1.8340 SOURCE3 5 0.0042
c2-p4 254.0 1.8220 SOUECE3 1
c2-p5 228.2 1.8658 SOURCE4 5 0.0025
c2-pe 355.3 1.6910 SOURCE3 52 0.0542
c2-pf 355.3 1.6910 SOURCE3 52 same_as_c2-pe
c2-s2 393.1 1.6100 SOURCE2 1 0.0000
c2-s 281.5 1.7340 SOURCE3 4 0.0034
c2-s4 263.2 1.7600 SOUECE3 1
c2-s6 263.2 1.7600 SOUECE3 1
c2-sh 252.0 1.7771 SOURCE4 5 0.0037
c2-ss 280.0 1.7360 SOURCE1 209 0.0155
c3-c3 303.1 1.5350 SOURCE1 14664 0.0048
c3-ca 323.5 1.5130 SOURCE1 1813 0.0000
c3-cc 337.3 1.4990 SOURCE3 50 0.0096
c3-cd 337.3 1.4990 SOURCE3 50 0.0096
c3-ce 331.3 1.5050 SOURCE3 9 0.0024
c3-cf 331.3 1.5050 SOURCE3 9 same_as_c3-ce
c3-cl 279.0 1.7860 SOURCE1 267 0.0194
c3-cu 359.4 1.4780 SOURCE1 7 0.0000
c3-cv 347.6 1.4890 SOURCE1 11 0.0000
c3-cx 322.5 1.5140 SOURCE1 712 0.0045
c3-cy 308.5 1.5290 SOURCE1 376 0.0000
c3-f 363.8 1.3440 SOURCE1 617 0.0281
c3-h1 335.9 1.0930 SOURCE3 2175 0.0082
c3-h2 326.4 1.1000 SOURCE3 66 0.0280
c3-h3 333.4 1.0948 SOURCE4 25 0.0026
c3-hc 337.3 1.0920 SOURCE3 2815 0.0059
c3-hx 338.7 1.0910 SOURCE3 146 0.0066
c3-i 219.1 2.1620 SOURCE1 15 0.0000
c3-n1 325.1 1.4700 SOURCE3 0
c3-n2 313.8 1.4770 SOURCE1 129 0.0138
c3-n 330.6 1.4600 SOURCE1 187 0.0079
c3-n3 320.6 1.4700 SOURCE1 1678 0.0017
c3-n4 293.6 1.4990 SOURCE1 1370 0.0000
c3-na 334.7 1.4560 SOURCE3 23 0.0119
c3-nc 334.7 1.4560 SOURCE3 9 0.0109
c3-nd 334.7 1.4560 SOURCE3 9 same_as_c3-nc
c3-nh 332.7 1.4580 SOURCE3 27 0.0085
c3-no 265.4 1.5330 SOURCE1 83 0.0212
c3-o 449.9 1.3165 SOURCE4 8 0.0193
c3-oh 314.1 1.4260 SOURCE1 914 0.0129
c3-os 301.5 1.4390 SOURCE1 3123 0.0126
c3-p2 234.3 1.8550 SOURCE3 9 0.0125
c3-p3 240.6 1.8440 SOURCE3 109 0.0107
c3-p4 247.2 1.8330 SOURCE3 29 0.0138
c3-p5 259.7 1.8130 SOURCE1 84 0.0000
c3-px 252.7 1.8240 SOURCE3 28 0.0098
c3-py 259.7 1.8130 SOURCE3 13 0.0163
c3-s 212.9 1.8450 SOURCE3 4 0.0185
c3-s4 233.8 1.8070 SOURCE1 139 0.0023
c3-s6 254.0 1.7740 SOURCE1 118 0.0103
c3-sh 225.3 1.8220 SOURCE3 12 0.0051
c3-ss 225.8 1.8210 SOURCE1 358 0.0075
c3-sx 232.6 1.8090 SOURCE3 30 0.0067
c3-sy 248.9 1.7820 SOURCE3 31 0.0039
ca-ca 478.4 1.3870 SOURCE1 6228 0.0147
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n4-oh 408.2 1.4000 SOURCE3 3 0.0115
n4-os 381.8 1.4210 SOURCE3 5 0.0249
n4-p2 185.9 1.9420 SOURCE3 10 0.0643
n4-p3 215.1 1.8800 SOURCE3 5 0.0146
n4-p4 187.6 1.9380 SOURCE3 1 0.0000
n4-p5 242.9 1.8300 SOURCE3 5 0.0087
n4-py 204.2 1.9020 SOURCE3 4 0.0000
n4-s 210.3 1.8320 SOURCE3 3 0.0004
n4-s4 151.0 1.9720 SOURCE3 3 0.0198
n4-s6 172.7 1.9140 SOURCE3 5 0.0432
n4-sh 221.5 1.8110 SOURCE3 3 0.0027
n4-ss 221.0 1.8120 SOURCE3 5 0.0064
na-na 453.3 1.4010 SOURCE1 40 0.0000
na-nb 546.5 1.3440 SOURCE4 5 0.0070
na-nc 535.7 1.3500 SOURCE3 152 0.0180
na-nd 535.7 1.3500 SOURCE3 152 0.0180
na-nh 453.3 1.4010 SOURCE1 40 0.0000
na-no 401.9 1.4390 SOURCE3 9 0.0289
na-o 644.3 1.2650 SOURCE1 25 0.0347
na-oh 412.2 1.3970 SOURCE3 9 0.0217
na-os 355.2 1.4440 SOURCE3 45 0.0423
na-p2 297.8 1.7490 SOURCE3 11 0.0192
na-p3 288.0 1.7620 SOURCE3 8 0.0113
na-p4 492.4 1.5640 SOURCE3 5 0.2161
na-p5 325.3 1.7150 SOURCE3 11 0.0238
na-pc 311.1 1.7320 SOURCE3 81 0.0207
na-pd 311.1 1.7320 SOURCE3 81 same_as_na-pc
na-py 327.8 1.7120 SOURCE3 2 0.0000
na-s 248.7 1.7650 SOURCE3 8 0.0095
na-s4 231.7 1.7930 SOURCE3 10 0.0421
na-s6 274.3 1.7270 SOURCE3 10 0.0201
na-sh 278.6 1.7210 SOURCE3 9 0.0113
na-ss 270.1 1.7330 SOURCE3 38 0.0412
na-sy 274.3 1.7270 SOURCE3 1
nb-nb 550.2 1.3420 SOURCE1 15 0.0314
nb-pb 461.1 1.5870 SOURCE1 162 0.0091
nc-nc 486.8 1.3790 SOURCE3 9 0.0164
nc-nd 602.9 1.3150 SOURCE3 9 0.0221
nc-os 414.9 1.3950 SOURCE1 46 0.0188
nc-ss 433.5 1.5600 SOURCE1 74 0.0000
nc-sy 439.8 1.5550 SOURCE3 2
nd-nd 486.8 1.3790 SOURCE3 9 0.0164
nd-os 414.9 1.3950 SOURCE1 46 0.0188
nd-ss 433.5 1.5600 SOURCE1 74 0.0000
nd-sy 439.8 1.5550 SOURCE3 2
ne-ne 355.3 1.4790 SOURCE3 19 0.1705
ne-nf 721.6 1.2635 SOURCE4 25 0.0034
ne-o 736.4 1.2280 SOURCE3 40 0.0255
ne-p2 493.9 1.5630 SOURCE3 14 0.1325
ne-pe 327.8 1.7120 SOURCE3 28 0.1076
ne-px 336.6 1.7020 SOURCE3 11 0.0883
ne-py 425.4 1.6157 SOURCE4 10 0.0094
ne-s 463.5 1.5370 SOURCE3 22 0.1708
ne-sx 207.3 1.8380 SOURCE3 7 0.1060
ne-sy 257.1 1.7520 SOURCE3 7 0.0814
nf-nf 355.3 1.4790 SOURCE3 19 same_as_ne-ne
nf-o 736.4 1.2280 SOURCE3 40 same_as_ne-o
nf-p2 493.9 1.5630 SOURCE3 14 same_as_ne-p2
nf-pf 327.8 1.7120 SOURCE3 28 same_as_ne-pe
nf-px 336.6 1.7020 SOURCE3 11 same_as_ne-px
nf-py 425.4 1.6157 SOURCE4 10 same_as_ne-py
nf-s 463.5 1.5370 SOURCE3 22 same_as_ne-s
nf-sx 207.3 1.8380 SOURCE3 7 same_as_ne-sx
nf-sy 257.1 1.7520 SOURCE3 7 same_as_ne-sy
nh-nh 453.3 1.4010 SOURCE1 40 0.0000
nh-no 477.4 1.3850 SOURCE4 7 0.0036
nh-o 596.2 1.2870 SOURCE3 3 0.0450
nh-oh 389.9 1.4144 SOURCE4 19 0.0064
nh-os 387.8 1.4161 SOURCE4 6 0.0039
nh-p2 357.8 1.6790 SOURCE3 17 0.0872
nh-p3 312.8 1.7300 SOURCE3 3 0.0016
nh-p4 333.1 1.7060 SOURCE3 3 0.0008
nh-p5 365.6 1.6710 SOURCE3 3 0.0007
nh-s 237.0 1.7840 SOURCE3 3 0.0076
nh-s4 259.1 1.7490 SOURCE3 3 0.0203
nh-s6 297.2 1.6965 SOURCE4 33 0.0062
nh-sh 288.3 1.7080 SOURCE3 1 0.0000
nh-ss 288.3 1.7080 SOURCE1 52 0.0015
nh-sy 283.5 1.7144 SOURCE4 80 0.0066
n -n1 553.9 1.3400 SOUECE3 1
n -n2 499.7 1.3710 SOURCE3 9 0.0200
n -n3 443.3 1.4080 SOURCE3 5 0.0087
n -n4 410.8 1.4320 SOURCE3 5 0.0098
n -n 469.7 1.3900 SOURCE3 5 0.0038
n -na 486.8 1.3790 SOURCE3 11 0.0071
n -nc 524.9 1.3561 SOURCE4 63 0.0104
n -nd 517.7 1.3603 SOURCE4 13 0.0122
n -nh 451.2 1.4025 SOURCE4 20 0.0074
n -no 381.2 1.4560 SOURCE3 4 0.0327
n -o 646.6 1.2640 SOURCE3 9 0.0381
n -oh 395.4 1.4100 SOURCE3 6 0.0106
no-no 138.3 1.8240 SOURCE3 1 0.0000
no-o 761.2 1.2190 SOURCE1 1838 0.0049
no-oh 400.5 1.4060 SOURCE2 1 0.0000
no-os 379.5 1.4229 SOURCE4 53 0.0076
no-os 379.5 1.4229 SOURCE4 53 0.0076
no-p2 306.3 1.7380 SOURCE3 10 0.2231
no-p3 234.7 1.8440 SOURCE3 3 0.0005
no-p4 220.4 1.8700 SOURCE3 3 0.0006
no-p5 240.5 1.8340 SOURCE3 4 0.0020
no-s 263.8 1.7420 SOURCE3 2 0.0000
n -os 395.0 1.4103 SOURCE4 30 0.0112
no-s4 143.0 1.9960 SOURCE3 3 0.0313
no-s6 149.6 1.9760 SOURCE3 3 0.0520
no-sh 225.4 1.8040 SOURCE3 1 0.0000
no-ss 212.4 1.8280 SOURCE3 3 0.0244
n -p2 310.3 1.7330 SOURCE3 8 0.0217
n -p3 282.2 1.7700 SOURCE3 9 0.0118
n -p4 309.5 1.7340 SOURCE3 1 0.0000
n -p5 331.3 1.7080 SOURCE4 6 0.0022
n -pc 304.8 1.7400 SOURCE3 3 0.0010
n -pd 304.8 1.7400 SOURCE3 3 same_as_n-pc
n -s 247.5 1.7670 SOURCE3 3 0.0011
n -s4 238.2 1.7820 SOURCE3 4 0.0214
n -s6 283.0 1.7151 SOURCE4 13 0.0138
n -sh 273.6 1.7280 SOURCE3 4 0.0128
n -ss 281.6 1.7170 SOURCE3 7 0.0133
n -sy 282.9 1.7152 SOURCE4 51 0.0079
oh-oh 340.5 1.4690 SOURCE3 1 0.0000
oh-os 355.8 1.4547 SOURCE4 19 0.0050
oh-p2 316.8 1.6300 SOURCE3 8 0.0916
oh-p3 278.8 1.6770 SOURCE3 3 0.0148
oh-p4 307.4 1.6410 SOURCE3 4 0.0092
oh-p5 321.2 1.6250 SOURCE3 92 0.0451
oh-py 332.1 1.6130 SOURCE3 79 0.0138
oh-s 190.0 1.8120 SOURCE3 2 0.0000
oh-s4 256.3 1.6954 SOURCE4 10 0.0091
oh-s6 344.1 1.5880 SOURCE3 13 0.0091
oh-sh 258.6 1.6920 SOURCE3 2 0.0003
oh-ss 265.6 1.6820 SOURCE3 4 0.0131
oh-sy 290.4 1.6490 SOURCE4 33 0.0044
o -o 384.3 1.4300 SOURCE3 2 0.0500
o -oh 294.6 1.5170 SOURCE3 2 0.0000
o -os 306.3 1.5040 SOURCE3 3 0.0117
o -p2 449.7 1.5080 SOURCE3 17 0.0306
o -p3 440.4 1.5150 SOURCE3 35 0.0297
o -p4 456.4 1.5030 SOURCE3 42 0.0749
o -p5 487.7 1.4810 SOURCE1 263 0.0205
o -pe 432.6 1.5210 SOURCE3 20 0.0171
o -pf 432.6 1.5210 SOURCE3 20 same_as_o-pe
o -px 459.2 1.5010 SOURCE3 37 0.0160
o -py 477.5 1.4880 SOURCE3 63 0.0091
o -s 194.8 1.8020 SOURCE3 2 0.0000
o -s2 333.6 1.5990 SOURCE3 3 0.0707
o -s4 448.7 1.4970 SOURCE1 90 0.0000
o -s6 541.1 1.4360 SOURCE1 1038 0.0128
o -sh 328.0 1.6050 SOURCE3 2 0.0000
os-os 343.6 1.4660 SOURCE1 20 0.0067
os-p2 371.9 1.5730 SOURCE1 16 0.0000
os-p3 272.2 1.6860 SOURCE3 6 0.0201
os-p4 311.6 1.6360 SOURCE3 4 0.0057
os-p5 342.5 1.6020 SOURCE1 248 0.0400
os-py 328.5 1.6170 SOURCE3 17 0.0139
os-s 195.8 1.8000 SOURCE3 3 0.0052
o -ss 398.5 1.5370 SOURCE3 3 0.0501
os-s4 253.9 1.6990 SOURCE3 8 0.0223
os-s6 355.0 1.5770 SOURCE1 75 0.0030
os-sh 273.6 1.6710 SOURCE3 3 0.0106
os-ss 250.5 1.7040 SOURCE3 9 0.0277
os-sy 253.9 1.6990 SOURCE3 1 0.0000
o -sx 434.2 1.5080 SOURCE3 40 0.0130
o -sy 493.0 1.4660 SOURCE3 92 0.0114
p2-p2 490.3 1.7860 SOURCE3 25 0.3488
p2-p3 211.9 2.1520 SOURCE3 9 0.1777
p2-p4 200.4 2.1790 SOUECE3 1
p2-p5 199.9 2.1800 SOUECE3 1
p2-pe 401.6 1.8670 SOURCE3 16 0.3571
p2-pf 401.6 1.8670 SOURCE3 16 same_as_p2-pe
p2-s 361.6 1.7720 SOURCE3 26 0.3014
p2-s4 139.4 2.1900 SOUECE3 1
p2-s6 142.3 2.1800 SOUECE3 1
p2-sh 224.0 1.9710 SOURCE3 10 0.2829
p2-ss 226.6 1.9660 SOURCE3 10 0.2739
p3-p3 186.5 2.2140 SOURCE1 41 0.0000
p3-p4 185.7 2.2160 SOURCE3 3 0.0011
p3-p5 186.9 2.2130 SOURCE3 9 0.0265
p3-s 179.7 2.0700 SOUECE3 1
p3-s4 173.2 2.0870 SOURCE3 8 0.2235
p3-s6 176.9 2.0770 SOURCE3 11 0.1420
p3-sh 157.3 2.1320 SOURCE3 3 0.0078
p3-ss 161.0 2.1210 SOURCE3 3 0.0059
p4-p4 273.1 2.0340 SOURCE1 1 0.0000
p4-p5 178.0 2.2370 SOUECE3 1
p4-s 152.7 2.1460 SOURCE3 5 0.0601
p4-s4 123.2 2.2510 SOUECE3 1
p4-s6 118.9 2.2690 SOUECE3 1
p4-sh 163.1 2.1150 SOURCE3 4 0.0008
p4-ss 167.0 2.1040 SOURCE3 4 0.0044
p5-p5 261.4 2.0540 SOURCE1 1 0.0000
p5-s 250.8 1.9220 SOURCE1 89 0.0140
p5-s4 191.9 2.0400 SOUECE3 1
p5-s6 191.9 2.0400 SOUECE3 1
p5-sh 175.0 2.0820 SOURCE3 3 0.0035
p5-ss 163.1 2.1149 SOURCE4 24 0.0106
pe-pe 240.7 2.0920 SOURCE3 7 0.1369
pe-pf 260.8 2.0550 SOURCE3 1 0.0000
pe-px 291.4 2.0050 SOURCE3 12 0.2609
pe-py 278.6 2.0250 SOURCE3 12 0.2617
pe-s 374.7 1.7580 SOURCE3 31 0.3197
pe-sx 145.9 2.1680 SOURCE3 9 0.1743
pe-sy 133.0 2.2130 SOURCE3 6 0.0127
pf-pf 240.7 2.0920 SOURCE3 7 same_as_pe-pe
pf-px 291.4 2.0050 SOURCE3 12 same_as_pe-px
pf-py 278.6 2.0250 SOURCE3 12 same_as_pe-py
pf-s 374.7 1.7580 SOURCE3 31 same_as_pe-s
pf-sx 145.9 2.1680 SOURCE3 9 same_as_pe-sx
pf-sy 133.0 2.2130 SOURCE3 6 same_as_pe-sy
px-py 192.3 2.1990 SOURCE3 5 0.0238
px-sx 125.4 2.2420 SOURCE3 3 0.0119
px-sy 123.7 2.2490 SOURCE3 3 0.0272
py-py 197.5 2.1860 SOURCE3 8 0.0132
py-sx 121.2 2.2590 SOURCE3 7 0.0603
py-sy 141.7 2.1820 SOURCE3 5 0.0047
s4-s4 151.5 2.0800 SOUECE3 1
s4-s6 151.5 2.0800 SOUECE3 1
s4-sh 125.7 2.1680 SOURCE3 3 0.0227
s4-ss 126.2 2.1660 SOURCE3 5 0.0247
s6-s6 151.5 2.0800 SOUECE3 1
s6-sh 142.6 2.1080 SOURCE3 3 0.0144
s6-ss 139.6 2.1180 SOURCE3 5 0.0209
sh-sh 158.9 2.0580 SOURCE2 1 0.0000
sh-ss 155.8 2.0670 SOURCE3 3 0.0029
s -s 169.0 2.0300 SOURCE3 1 0.0000
s -s2 229.2 1.8970 SOURCE1 5 0.0000
s -s4 152.8 2.0760 SOURCE3 4 0.0345
s -s6 166.0 2.0380 SOURCE3 3 0.0311
s -sh 142.0 2.1100 SOURCE3 2 0.0000
s -ss 148.5 2.0890 SOURCE3 1 0.0000
ss-ss 161.7 2.0500 SOURCE1 225 0.0015
sx-sx 80.9 2.3910 SOURCE3 3 0.0185
sx-sy 105.3 2.2550 SOURCE3 5 0.0737
sy-sy 106.4 2.2500 SOURCE3 3 0.0289
hw-ow-hw 42.730 104.520 AMBER 1 TIP3P_water
hw-hw-ow 0.000 127.740 AMBER 1 (found_in_crystallographic_water_with_3_bonds)
br-c1-br 57.760 180.000 Guess 0
br-c1-c1 54.930 180.000 SOURCE3 1 0.0000
c1-c1-c1 64.410 180.000 SOURCE3 1 0.0000
c1-c1-c2 60.840 180.000 SOURCE3 2 0.0000
c1-c1-c3 56.280 178.460 SOURCE4 188 0.6631
c1-c1-ca 56.920 180.000 SOURCE3 1
c1-c1-cl 55.270 180.000 SOURCE3 1
c1-c1-f 61.020 180.000 SOURCE3 1
c1-c1-ha 44.840 178.380 SOURCE3 41 2.0683
c1-c1-hc 44.730 180.000 SOURCE3 1
c1-c1-i 49.800 180.000 SOURCE3 1 0.0000
c1-c1-n1 67.170 180.000 SOURCE3 1
c1-c1-n2 65.170 180.000 SOURCE3 1
c1-c1-n3 59.770 180.000 SOURCE3 1
c1-c1-n4 59.090 179.560 SOURCE3 3 0.3096
c1-c1-n 62.130 177.180 SOURCE3 1 0.0000
c1-c1-na 61.230 176.750 SOURCE3 8 2.9328
c1-c1-nh 61.440 179.270 SOURCE3 3 0.2357
c1-c1-no 59.380 180.000 SOURCE3 3 0.0000
c1-c1-o 66.790 180.000 SOURCE3 1 0.0000
c1-c1-oh 62.700 176.650 SOURCE3 1 0.0000
c1-c1-os 62.770 176.420 SOURCE3 2 0.0000
c1-c1-p2 51.510 180.000 SOURCE3 1
c1-c1-p3 52.470 169.630 SOURCE3 2 0.0000
c1-c1-p4 50.940 180.000 SOURCE3 1
c1-c1-p5 52.560 176.170 SOURCE3 2 0.0000
c1-c1-s4 68.490 167.470 SOURCE3 2 0.0000
c1-c1-s6 68.020 174.380 SOURCE3 2 0.0000
c1-c1-s 70.430 179.970 SOURCE3 1 0.0000
c1-c1-sh 68.520 180.000 SOURCE3 1
c1-c1-ss 69.890 173.220 SOURCE3 2 0.0000
c2-c1-c2 58.200 180.000 SOURCE3 1 0.0000
c2-c1-ce 58.180 179.010 SOURCE4 6 0.4656
c2-c1-n1 63.140 180.000 HF/6-31G* 1
c2-c1-o 63.070 179.500 SOURCE2 1 0.0000
c2-c1-s2 71.800 172.980 SOURCE3 1 0.0000
c3-c1-c3 51.750 180.000 Guess 0
c3-c1-cg 55.790 178.520 SOURCE4 39 0.5063
c3-c1-n1 58.100 178.500 SOURCE4 77 0.5443
ca-c1-ca 52.830 180.000 Guess 0
c -c1-c1 56.330 180.000 SOURCE3 1
cg-c1-ha 43.980 177.410 SOURCE3 22 2.4947
ch-c1-ha 43.980 177.410 SOURCE3 22 same_as_cg-c1-ha
cl-c1-cl 53.920 180.000 Guess 0
f -c1-f 58.190 180.000 Guess 0
i -c1-i 53.410 180.000 Guess 0
n1-c1-n1 93.200 102.010 SOURCE3 1
n1-c1-n3 63.710 169.700 SOURCE2 1 0.0000
n1-c1-nh 64.020 177.430 SOURCE4 7 0.7877
n1-c1-os 64.720 178.590 SOURCE3 1 0.0000
n1-c1-p3 53.480 171.200 SOURCE2 1 0.0000
n1-c1-ss 70.640 178.680 SOURCE3 1 0.0000
n2-c1-n2 65.990 180.000 Guess 0
n2-c1-o 69.150 171.790 SOURCE3 2 0.3594
n2-c1-s 72.750 176.010 SOURCE4 9 0.1123
n3-c1-n3 57.360 180.000 Guess 0
n4-c1-n4 56.350 180.000 Guess 0
na-c1-na 58.620 180.000 Guess 0
ne-c1-o 69.390 172.330 SOURCE3 1 0.0000
ne-c1-s 72.880 175.810 SOURCE4 8 0.2356
nf-c1-o 69.390 172.330 SOURCE3 1 same_as_ne-c1-o
nh-c1-nh 59.550 180.000 Guess 0
n -c1-n 60.030 180.000 Guess 0
no-c1-no 56.830 180.000 Guess 0
oh-c1-oh 60.910 180.000 Guess 0
o -c1-o 69.270 180.000 Guess 0
os-c1-os 60.960 180.000 Guess 0
p2-c1-p2 50.310 180.000 Guess 0
p3-c1-p3 49.750 180.000 Guess 0
p4-c1-p4 49.750 180.000 Guess 0
p5-c1-p5 50.800 180.000 Guess 0
s2-c1-s2 89.430 180.000 Guess 0
s4-c1-s4 81.700 180.000 Guess 0
s6-c1-s6 82.840 180.000 Guess 0
sh-c1-sh 84.910 180.000 Guess 0
s -c1-s 87.510 180.000 Guess 0
ss-c1-ss 84.960 180.000 Guess 0
br-c2-br 68.560 115.060 SOURCE3 1 0.0000
br-c2-c2 63.970 118.960 SOURCE4 6 0.4902
br-c2-c3 63.710 115.330 SOURCE4 6 0.5872
br-c2-ce 63.210 121.590 SOURCE4 7 0.7078
br-c2-h4 43.040 113.940 SOURCE4 6 0.4017
br-c2-ha 43.180 113.280 SOURCE3 1 0.0000
c1-c2-c1 72.260 116.770 SOURCE3 1
c1-c2-c2 70.340 121.620 SOURCE3 1
c1-c2-c3 64.220 124.920 SOURCE4 17 0.7576
c1-c2-f 67.990 124.900 SOURCE2 1 0.0000
c1-c2-ha 50.430 121.370 SOURCE3 8 0.0055
c2-c2-c2 69.840 121.810 SOURCE3 10 0.3843
c2-c2-c3 64.330 123.420 SOURCE3 41 2.6057
c2-c2-ca 66.880 117.000 SOURCE3 1
c2-c2-cc 70.220 117.210 SOURCE3 2 0.3418
c2-c2-cd 70.220 117.210 SOURCE3 2 same_as_c2-c2-cc
c2-c2-cl 62.820 122.850 SOURCE4 23 0.6711
c2-c2-cx 64.500 125.400 SOURCE4 12 1.8494
c2-c2-cy 70.420 103.300 SOURCE2 1 0.0000
c2-c2-f 68.110 122.920 SOURCE4 12 0.5301
c2-c2-h4 49.750 122.540 SOURCE4 69 1.1900
c2-c2-ha 50.040 120.940 SOURCE3 254 1.3150
c2-c2-hc 50.300 119.700 SOURCE3 1
c2-c2-hx 48.980 126.450 SOURCE3 3 0.0219
c2-c2-i 56.280 121.030 SOURCE3 2 0.0000
c2-c2-n1 71.690 122.980 HF/6-31G* 1
c2-c2-n2 71.290 126.010 SOURCE3 1 0.0000
c2-c2-n3 70.330 124.550 SOURCE3 1
c2-c2-n4 67.180 121.520 SOURCE3 5 1.2656
c2-c2-n 68.860 123.200 SOURCE4 15 1.8657
c2-c2-na 69.830 121.380 SOURCE3 26 6.9463
c2-c2-nh 69.800 124.990 SOURCE3 7 0.9929
c2-c2-no 67.520 124.090 SOURCE4 6 1.2772
c2-c2-o 71.920 130.890 SOURCE3 2 0.0201
c2-c2-oh 71.640 122.070 SOURCE4 6 1.0883
c2-c2-os 71.040 121.890 SOURCE4 33 1.3457
c2-c2-p2 66.940 115.100 SOURCE3 1
c2-c2-p3 59.410 124.830 SOURCE3 5 2.1222
c2-c2-p4 61.010 119.760 SOURCE3 1
c2-c2-p5 58.230 125.970 SOURCE3 1
c2-c2-s4 79.550 119.840 SOURCE3 1
c2-c2-s6 79.490 120.010 SOURCE3 1
c2-c2-s 77.520 129.370 SOURCE3 2 0.0000
c2-c2-sh 77.030 125.700 SOURCE3 3 1.3390
c2-c2-ss 79.470 122.860 SOURCE4 13 1.7467
c3-c2-c3 62.700 116.520 SOURCE3 15 3.1001
c3-c2-cc 63.220 125.380 SOURCE4 26 1.8978
c3-c2-cd 63.160 125.640 SOURCE3 1 same_as_c3-c2-cc
c3-c2-ce 64.190 123.020 SOURCE4 1189 1.9006
c3-c2-cf 63.960 123.870 SOURCE4 99 1.2875
c3-c2-h4 45.300 119.250 SOURCE4 22 2.1707
c3-c2-ha 45.660 117.300 SOURCE3 33 1.7453
c3-c2-hc 45.150 120.000 SOURCE3 1
c3-c2-n2 66.470 123.520 SOURCE4 141 2.2935
c3-c2-n 66.790 114.800 SOURCE4 12 1.8112
c3-c2-na 64.950 122.540 SOURCE3 1 0.0000
c3-c2-ne 66.960 122.150 SOURCE3 4 0.2197
c3-c2-nf 66.960 122.150 SOURCE3 4 same_as_c3-c2-ne
c3-c2-nh 66.690 118.590 SOURCE3 6 2.2622
c3-c2-o 67.880 123.180 SOURCE4 5 0.9226
c3-c2-oh 68.500 115.040 SOURCE4 36 2.0110
c3-c2-os 68.770 112.690 SOURCE4 50 2.4254
c3-c2-p2 62.400 122.740 SOURCE3 2 0.0000
c3-c2-s 79.470 115.440 SOURCE3 2 0.0115
c3-c2-ss 77.990 119.660 SOURCE4 45 1.9732
ca-c2-ca 63.510 117.880 SOURCE3 1
ca-c2-hc 45.280 123.300 SOURCE3 1
c -c2-c2 67.930 120.700 SOURCE3 1
c -c2-c3 63.870 119.700 SOURCE3 1
c -c2-c 66.570 118.880 SOURCE3 1
cc-c2-h4 49.190 120.330 SOURCE4 7 0.0865
cc-c2-ha 49.070 120.760 SOURCE3 11 1.4155
cc-c2-nh 69.460 122.960 SOURCE4 10 0.7347
cc-c2-o 72.800 123.590 SOURCE4 6 0.0560
cd-c2-ha 49.070 120.760 SOURCE3 11 1.4155
ce-c2-cl 62.430 123.900 SOURCE4 11 0.3570
ce-c2-h4 49.380 122.290 SOURCE4 75 1.4008
ce-c2-ha 49.570 121.190 SOURCE3 122 0.5318
ce-c2-na 68.820 123.710 SOURCE4 6 2.0109
ce-c2-nh 70.640 120.720 SOURCE4 93 2.2537
ce-c2-no 68.450 119.650 SOURCE4 5 0.9817
ce-c2-o 73.660 123.080 SOURCE4 5 0.2391
ce-c2-oh 70.900 123.270 SOURCE4 42 1.8111
ce-c2-os 70.470 122.520 SOURCE4 51 2.4680
cf-c2-ha 49.570 121.190 SOURCE3 122 same_as_ce-c2-ha
c -c2-ha 47.670 121.330 SOURCE3 4 0.2462
c -c2-hc 48.000 119.700 SOURCE3 1
cl-c2-cl 64.100 114.270 SOURCE4 10 0.5850
cl-c2-h4 43.820 113.770 SOURCE4 9 0.6228
cl-c2-ha 43.940 113.200 SOURCE3 1 0.0000
cx-c2-ha 46.610 115.890 SOURCE4 15 0.3682
f -c2-f 70.670 109.600 SOURCE2 2 0.6000
f -c2-ha 51.250 110.000 SOURCE2 1 0.0000
h4-c2-n2 52.400 120.690 SOURCE4 13 1.3105
h4-c2-n 50.480 113.570 SOURCE4 26 1.0283
h4-c2-na 51.030 113.220 SOURCE4 9 0.6345
h4-c2-ne 52.870 119.630 SOURCE4 10 1.6786
h4-c2-nh 51.550 115.640 SOURCE4 31 1.0081
h4-c2-no 49.390 113.380 SOURCE4 6 0.1240
h4-c2-os 52.230 113.700 SOURCE3 13 2.0464
h4-c2-ss 54.230 118.470 SOURCE3 9 2.5335
h5-c2-n2 52.410 120.160 SOURCE4 27 1.8999
h5-c2-na 48.230 126.390 SOURCE3 4 0.3299
h5-c2-ne 52.760 119.620 SOURCE4 17 1.3235
h5-c2-nh 51.850 113.930 SOURCE4 50 0.8394
ha-c2-ha 38.020 117.650 SOURCE3 349 1.3426
ha-c2-n1 51.830 120.760 SOURCE3 8 0.6632
ha-c2-n2 52.390 120.540 SOURCE3 92 1.4571
ha-c2-n3 52.440 113.540 SOURCE3 1
ha-c2-n 50.490 113.400 SOURCE3 4 1.2182
ha-c2-na 51.180 112.420 SOURCE3 8 0.6507
ha-c2-ne 52.480 121.180 SOURCE3 68 0.6824
ha-c2-nf 52.480 121.180 SOURCE3 68 same_as_ha-c2-ne
ha-c2-nh 51.290 116.680 SOURCE3 13 2.5734
ha-c2-no 49.640 112.140 SOURCE3 2 0.0264
ha-c2-o 55.300 117.230 SOURCE3 2 0.0201
ha-c2-oh 52.340 116.180 SOURCE3 2 0.0000
ha-c2-os 52.430 112.690 SOURCE3 13 2.5851
ha-c2-p2 44.050 121.480 SOURCE3 122 0.4329
ha-c2-p3 41.120 114.310 SOURCE3 3 0.0000
ha-c2-p4 40.790 117.860 SOURCE3 1
ha-c2-p5 39.360 120.100 SOURCE3 2 0.0000
ha-c2-pe 43.490 121.460 SOURCE3 104 0.7821
ha-c2-pf 43.490 121.460 SOURCE3 104 same_as_ha-c2-pe
ha-c2-s2 58.460 118.740 SOURCE3 2 0.0000
ha-c2-s4 54.190 115.300 SOURCE3 2 0.0000
ha-c2-s 54.950 115.700 SOURCE3 2 0.0000
ha-c2-s6 53.880 116.600 SOURCE3 2 0.0000
ha-c2-sh 54.480 111.740 SOURCE3 1 0.0000
ha-c2-ss 54.640 116.720 SOURCE3 7 2.7543
hc-c2-hc 37.810 118.920 SOURCE3 1
hc-c2-n2 52.420 120.400 SOURCE3 1
hc-c2-n 50.350 114.040 SOURCE3 1
hc-c2-na 49.730 119.100 SOURCE3 1
hc-c2-nh 52.030 113.360 SOURCE3 1
hc-c2-no 49.640 112.120 SOURCE3 1
hc-c2-oh 52.330 116.220 SOURCE3 1
hc-c2-os 51.650 116.110 SOURCE3 1
hc-c2-p3 40.610 117.190 SOURCE3 1
hc-c2-p5 39.440 119.580 SOURCE3 1
hc-c2-s4 54.000 116.120 SOURCE3 1
hc-c2-s6 54.150 115.450 SOURCE3 1
hc-c2-sh 53.550 115.630 SOURCE3 1
hc-c2-ss 54.900 115.620 SOURCE3 1
hx-c2-n4 48.420 113.030 SOURCE3 3 0.3873
i -c2-i 60.960 117.940 SOURCE3 1 0.0000
n1-c2-n1 73.610 124.150 HF/6-31G* 1
n2-c2-n2 77.960 113.820 SOURCE3 1 0.0000
n2-c2-n4 72.030 113.050 SOURCE4 6 0.3318
n2-c2-na 71.710 123.620 SOURCE3 1 0.0000
n2-c2-nh 72.620 124.270 SOURCE3 12 2.4114
n2-c2-oh 74.360 122.080 SOURCE3 1 0.0000
n2-c2-os 74.320 119.820 SOURCE4 20 1.2664
n2-c2-ss 79.560 129.770 SOURCE3 1 0.0000
n3-c2-n3 73.450 118.470 SOURCE3 1
n4-c2-n4 67.720 113.930 SOURCE3 1 0.0000
n4-c2-ss 81.510 116.260 SOURCE4 7 2.4226
na-c2-na 73.650 109.330 SOURCE3 3 3.0187
ne-c2-nh 73.020 123.570 SOURCE4 126 2.4468
ne-c2-os 74.860 118.760 SOURCE4 5 0.3382
ne-c2-ss 82.780 120.060 SOURCE4 9 1.3423
nf-c2-nh 73.280 122.720 SOURCE3 2 same_as_ne-c2-nh
nh-c2-nh 74.460 112.720 SOURCE4 257 1.8176
nh-c2-oh 74.050 117.160 SOURCE4 7 0.8698
nh-c2-os 74.320 114.290 SOURCE4 18 1.0900
nh-c2-ss 85.090 111.550 SOURCE4 37 1.1778
n -c2-n2 70.560 125.950 SOURCE3 2 5.0202
n -c2-n 71.550 113.230 SOURCE3 1 0.0000
n -c2-na 74.570 105.420 SOURCE3 1 0.0000
n -c2-ne 70.890 125.380 SOURCE4 10 1.6819
n -c2-nh 74.200 109.140 SOURCE4 22 1.5634
no-c2-no 69.430 113.900 SOURCE3 1 0.0000
n -c2-ss 84.580 111.060 SOURCE4 9 0.5522
oh-c2-oh 76.030 114.330 SOURCE3 1 0.0000
o -c2-o 80.230 121.690 SOURCE3 1
o -c2-oh 76.690 121.230 SOURCE4 6 0.0958
o -c2-s 81.200 127.680 SOURCE3 2 0.0547
os-c2-os 74.210 115.800 SOURCE3 1 0.0000
p2-c2-p2 62.800 129.800 SOURCE3 1
p3-c2-p3 60.610 115.540 SOURCE3 1 0.0000
p5-c2-p5 58.010 121.850 SOURCE3 1
s4-c2-s4 99.130 120.320 SOURCE3 1
s4-c2-s6 99.290 119.950 SOURCE3 1
s6-c2-s6 99.280 119.970 SOURCE3 1
sh-c2-sh 102.460 110.480 SOURCE3 1 0.0000
sh-c2-ss 100.350 117.820 SOURCE3 1
s -c2-s 100.060 121.670 SOURCE3 1
ss-c2-ss 100.540 120.240 SOURCE3 1 0.0000
br-c3-br 67.460 109.030 SOURCE4 6 0.5435
br-c3-c1 62.770 111.800 SOURCE2 3 0.2160
br-c3-c3 63.030 109.250 SOURCE3 10 0.5685
br-c3-c 62.920 110.370 SOURCE4 13 2.4747
br-c3-h1 43.120 103.040 SOURCE3 5 0.3092
br-c3-h2 42.340 107.100 SOURCE4 7 0.2378
br-c3-hc 42.400 106.500 SOURCE3 1
c1-c3-c1 66.500 109.000 SOURCE2 1 0.0000
c1-c3-c2 65.000 111.110 SOURCE4 12 0.7366
c1-c3-c3 64.290 111.420 SOURCE4 197 1.2106
c1-c3-ca 64.930 110.950 SOURCE4 28 1.1203
c1-c3-cc 64.290 114.290 SOURCE4 8 0.1535
c1-c3-cd 64.360 114.060 SOURCE4 5 0.0462
c1-c3-cl 62.890 110.630 SOURCE2 3 1.2257
c1-c3-h1 48.350 109.290 SOURCE4 133 0.5701
c1-c3-hc 48.250 109.750 SOURCE3 12 0.8436
c1-c3-hx 47.760 112.050 SOURCE4 17 0.2587
c1-c3-n3 67.030 112.590 SOURCE4 28 0.9555
c1-c3-n4 66.530 112.040 SOURCE4 11 0.5701
c1-c3-n 67.410 112.080 SOURCE4 18 0.9568
c1-c3-nh 67.250 112.790 SOURCE4 8 0.9453
c1-c3-oh 69.490 109.140 SOURCE4 39 0.6500
c1-c3-os 69.270 108.880 SOURCE4 31 0.9597
c2-c3-c2 63.930 112.080 SOURCE4 153 0.7742
c2-c3-c3 63.530 111.440 SOURCE4 2891 1.7167
c2-c3-ca 63.710 112.450 SOURCE4 141 1.6755
c2-c3-cc 64.000 112.490 SOURCE4 15 1.7250
c2-c3-cd 64.460 110.890 SOURCE4 17 2.1339
c2-c3-ce 64.080 111.750 SOURCE4 28 1.5646
c2-c3-cf 63.960 112.190 SOURCE4 10 2.4554
c2-c3-cl 62.050 112.070 SOURCE4 6 0.9936
c2-c3-cx 63.650 112.620 SOURCE4 17 1.3287
c2-c3-cy 66.760 101.330 SOURCE4 58 0.9262
c2-c3-f 66.520 110.960 SOURCE4 25 0.2829
c2-c3-h1 47.030 110.460 SOURCE3 17 1.1525
c2-c3-h2 46.840 111.190 SOURCE4 17 0.8311
c2-c3-hc 47.030 110.490 SOURCE3 159 0.7479
c2-c3-hx 46.830 111.450 SOURCE4 20 0.9004
c2-c3-n2 67.090 108.990 SOURCE4 10 1.2025
c2-c3-n3 66.470 111.520 SOURCE4 158 1.4012
c2-c3-n 66.730 111.380 SOURCE4 67 1.7559
c2-c3-na 66.240 113.300 SOURCE4 27 1.2945
c2-c3-nh 67.100 110.270 SOURCE4 56 1.8018
c2-c3-oh 68.180 110.210 SOURCE4 220 1.4197
c2-c3-os 68.450 108.480 SOURCE4 204 1.6082
c2-c3-s4 79.190 109.730 SOURCE4 6 0.1722
c2-c3-ss 80.520 104.970 SOURCE3 2 2.2248
c3-c3-c3 63.210 110.630 SOURCE3 507 2.7845
c3-c3-ca 63.250 112.090 SOURCE4 3859 1.5523
c3-c3-cc 63.570 111.920 SOURCE4 695 1.6368
c3-c3-cd 64.690 108.100 SOURCE3 5 same_as_c3-c3-cc
c3-c3-ce 63.650 111.220 SOURCE4 395 1.7751
c3-c3-cf 63.900 110.370 SOURCE4 95 1.5467
c3-c3-cl 62.200 110.330 SOURCE3 20 1.1495
c3-c3-cx 63.300 111.820 SOURCE4 179 2.4814
c3-c3-cy 63.630 109.620 SOURCE3 5 2.0747
c3-c3-f 66.220 109.410 SOURCE3 18 1.1878
c3-c3-h1 46.360 110.070 SOURCE3 457 1.1542
c3-c3-h2 46.020 111.590 SOURCE3 8 1.1217
c3-c3-hc 46.370 110.050 SOURCE3 2092 0.6991
c3-c3-hx 46.020 111.740 SOURCE3 15 1.2365
c3-c3-i 58.480 110.960 SOURCE3 2 0.0000
c3-c3-n1 66.640 108.860 SOURCE4 9 0.8093
c3-c3-n2 66.400 109.160 SOURCE3 8 1.4079
c3-c3-n3 66.180 110.380 SOURCE3 69 2.9054
c3-c3-n4 64.450 114.320 SOURCE4 567 2.4412
c3-c3-n 65.850 112.130 SOURCE3 31 2.0700
c3-c3-na 65.730 112.810 SOURCE4 595 1.5050
c3-c3-nh 66.390 110.450 SOURCE4 1514 1.3881
c3-c3-no 65.210 109.270 SOURCE4 25 1.1817
c3-c3-o 68.590 112.970 SOURCE4 14 1.0277
c3-c3-oh 67.720 109.430 SOURCE3 48 1.5023
c3-c3-os 67.780 108.420 SOURCE3 122 1.6759
c3-c3-p3 60.410 113.190 SOURCE4 15 0.2974
c3-c3-p5 61.390 112.320 SOURCE4 106 1.1753
c3-c3-s4 78.670 110.070 SOURCE4 38 0.8510
c3-c3-s6 79.700 110.000 SOURCE4 152 1.4278
c3-c3-sh 77.180 113.020 SOURCE4 80 1.3442
c3-c3-ss 77.330 112.690 SOURCE3 24 2.1842
c3-c3-sy 79.490 109.910 SOURCE4 22 0.9248
ca-c3-ca 63.660 112.260 SOURCE4 385 1.7047
ca-c3-cc 63.760 112.940 SOURCE4 61 1.2579
ca-c3-cd 65.180 108.080 SOURCE3 8 same_as_ca-c3-cc
ca-c3-ce 63.810 112.330 SOURCE4 51 1.1929
ca-c3-cl 62.200 111.310 SOURCE4 16 0.8077
ca-c3-cx 63.690 112.100 SOURCE4 5 2.1117
ca-c3-f 66.140 111.760 SOURCE4 449 0.3492
ca-c3-h1 46.780 110.950 SOURCE3 12 1.1170
ca-c3-h2 47.030 109.660 SOURCE4 29 1.2184
ca-c3-hc 46.960 110.150 SOURCE3 47 1.2602
ca-c3-hx 46.690 111.440 SOURCE4 33 0.4691
ca-c3-n2 65.920 112.490 SOURCE4 22 1.1043
ca-c3-n3 66.180 112.130 SOURCE4 387 1.2309
ca-c3-n4 64.870 114.540 SOURCE4 22 2.3986
ca-c3-n 66.290 112.430 SOURCE4 201 1.5133
ca-c3-na 66.270 112.810 SOURCE4 104 1.5807
ca-c3-nc 68.200 106.510 SOURCE3 1 0.0000
ca-c3-nd 68.200 106.510 SOURCE3 1 same_as_ca-c3-nc
ca-c3-nh 66.640 111.410 SOURCE4 147 1.0074
ca-c3-oh 67.940 110.550 SOURCE4 348 1.2310
ca-c3-os 68.190 108.890 SOURCE4 411 1.0102
ca-c3-p5 61.350 113.410 SOURCE4 19 1.4444
ca-c3-s6 79.570 111.360 SOURCE4 15 1.4775
ca-c3-ss 78.350 110.660 SOURCE4 78 1.4797
ca-c3-sx 78.680 110.800 SOURCE4 16 0.5396
c -c3-c1 64.560 112.640 SOURCE4 11 1.0678
c -c3-c2 64.140 111.320 SOURCE4 92 1.8522
c -c3-c3 63.790 110.530 SOURCE3 62 1.9636
c -c3-c 64.060 111.610 SOURCE4 151 2.1872
c -c3-ca 64.130 110.990 SOURCE4 481 1.7257
c -c3-cc 63.940 112.690 SOURCE4 61 1.4162
cc-c3-cc 63.640 114.440 SOURCE4 9 0.7894
cc-c3-cd 67.300 102.350 SOURCE3 1 0.0000
cc-c3-cx 63.850 112.550 SOURCE4 5 1.4317
c -c3-cd 63.810 113.170 SOURCE4 43 1.3583
c -c3-ce 64.020 111.980 SOURCE4 16 2.1388
cc-c3-f 66.730 111.130 SOURCE4 60 0.4791
cc-c3-h1 47.030 111.620 SOURCE3 20 1.0215
cc-c3-hc 47.200 110.860 SOURCE3 85 1.0276
cc-c3-hx 47.170 111.020 SOURCE4 9 0.7503
c -c3-cl 62.300 111.160 SOURCE4 41 1.2257
cc-c3-n2 66.850 110.470 SOURCE4 11 0.5153
cc-c3-n3 66.670 111.570 SOURCE4 66 1.2287
cc-c3-n4 64.880 115.580 SOURCE4 6 1.1723
cc-c3-n 66.740 112.050 SOURCE4 23 1.5593
cc-c3-na 66.430 113.390 SOURCE4 8 0.8010
cc-c3-nc 68.370 107.040 SOURCE3 2 0.0000
cc-c3-nh 66.500 113.020 SOURCE4 14 1.6083
cc-c3-oh 68.010 111.510 SOURCE4 61 1.4663
cc-c3-os 68.570 108.820 SOURCE4 84 1.2451
cc-c3-p5 60.750 116.230 SOURCE4 6 0.7766
cc-c3-sh 77.340 114.020 SOURCE3 1 same_as_cd-c3-sh
cc-c3-ss 78.390 111.090 SOURCE4 35 0.8623
c -c3-cx 64.080 111.090 SOURCE4 9 1.2357
cd-c3-cd 65.520 107.990 SOURCE3 10 5.1937
cd-c3-f 66.530 111.800 SOURCE4 9 0.4528
cd-c3-h1 47.030 111.620 SOURCE3 20 1.0215
cd-c3-hc 47.200 110.860 SOURCE3 85 1.0276
cd-c3-n3 66.960 110.590 SOURCE4 45 1.4707
cd-c3-n 67.110 110.830 SOURCE4 9 1.3462
cd-c3-nd 68.370 107.040 SOURCE3 2 same_as_cc-c3-nc
cd-c3-nh 67.060 111.110 SOURCE4 7 2.0959
cd-c3-oh 68.280 110.640 SOURCE4 55 1.5008
cd-c3-os 67.810 111.280 SOURCE3 7 same_as_cc-c3-os
cd-c3-sh 77.340 114.020 SOURCE3 1 0.0000
cd-c3-ss 78.450 110.910 SOURCE4 8 0.8705
ce-c3-ce 64.240 111.440 SOURCE4 18 0.3695
ce-c3-cy 66.340 102.820 SOURCE4 6 0.1191
ce-c3-h1 47.280 109.650 SOURCE4 98 0.9337
ce-c3-hc 47.000 110.980 SOURCE3 27 0.1559
ce-c3-n3 66.430 111.900 SOURCE4 20 0.5035
ce-c3-n 67.090 110.410 SOURCE4 6 1.1405
ce-c3-oh 68.000 111.050 SOURCE4 17 1.5159
ce-c3-os 68.640 108.100 SOURCE4 16 1.9583
ce-c3-ss 78.300 111.100 SOURCE4 7 2.0156
c -c3-f 66.820 109.980 SOURCE4 38 0.9895
cf-c3-cy 66.330 102.850 SOURCE4 49 0.2818
cf-c3-h1 47.350 109.340 SOURCE4 21 0.7788
cf-c3-hc 47.000 110.980 SOURCE3 27 same_as_ce-c3-hc
cf-c3-n3 66.510 111.640 SOURCE4 8 1.1575
c -c3-h1 47.630 107.660 SOURCE3 66 1.4015
c -c3-h2 47.160 109.690 SOURCE4 38 1.0614
c -c3-hc 47.200 109.680 SOURCE3 614 0.6426
c -c3-hx 47.230 109.540 SOURCE4 47 0.6627
cl-c3-cl 62.700 111.030 SOURCE2 6 1.1324
cl-c3-f 63.600 109.020 SOURCE4 15 0.3609
cl-c3-h1 43.710 105.930 SOURCE3 19 1.1883
cl-c3-h2 43.490 107.140 SOURCE4 50 0.5973
cl-c3-hc 43.360 107.650 SOURCE2 2 2.2500
cl-c3-os 64.920 111.400 SOURCE4 8 0.8275
cl-c3-ss 78.390 112.940 SOURCE4 10 1.4625
c -c3-n2 66.920 109.550 SOURCE4 55 1.4579
c -c3-n3 66.590 111.140 SOURCE4 629 1.6673
c -c3-n4 65.070 114.210 SOURCE4 27 1.5388
c -c3-n 66.670 111.560 SOURCE3 28 1.7981
c -c3-na 66.810 111.370 SOURCE4 31 1.6229
c -c3-nh 67.360 109.430 SOURCE4 42 1.7022
c -c3-oh 68.650 108.700 SOURCE4 299 1.3415
c -c3-os 68.030 109.820 SOURCE3 10 2.0612
c -c3-p5 62.230 110.410 SOURCE4 15 2.2683
c -c3-s6 80.060 110.220 SOURCE4 5 2.0076
c -c3-sh 79.050 108.820 SOURCE4 12 0.8354
c -c3-ss 78.090 111.580 SOURCE3 5 1.9506
cx-c3-cx 63.530 112.580 SOURCE4 7 1.2211
cx-c3-h1 47.040 109.640 SOURCE4 175 0.8822
cx-c3-hc 46.920 110.200 SOURCE4 356 0.8798
cx-c3-hx 46.380 112.810 SOURCE4 12 0.0977
cx-c3-n3 65.830 113.220 SOURCE4 33 1.3978
cx-c3-n4 68.880 101.510 SOURCE4 12 0.0760
cx-c3-n 66.220 112.590 SOURCE4 22 0.8034
cx-c3-oh 68.100 109.970 SOURCE4 25 1.3176
cx-c3-os 68.400 108.160 SOURCE4 26 1.0162
cy-c3-h1 47.000 107.880 SOURCE4 162 0.9624
cy-c3-hc 46.510 110.170 SOURCE3 16 0.5693
cy-c3-n3 65.630 112.720 SOURCE4 7 1.0639
cy-c3-oh 67.220 111.560 SOURCE4 138 0.5051
cy-c3-os 68.450 106.790 SOURCE4 5 1.0955
f -c3-f 71.260 107.160 SOURCE2 10 1.1324
f -c3-h1 51.570 107.850 SOURCE3 14 0.9537
f -c3-h2 51.360 108.410 SOURCE3 6 0.5081
f -c3-h3 51.050 110.010 SOURCE4 19 0.6811
f -c3-hc 51.330 108.920 SOURCE2 5 3.0534
f -c3-n2 69.230 110.400 SOURCE2 3 2.6470
f -c3-os 70.660 110.610 SOURCE4 45 1.1755
f -c3-p5 63.700 107.250 SOURCE4 11 1.1735
f -c3-s6 81.220 109.670 SOURCE4 24 0.4116
f -c3-ss 78.640 111.890 SOURCE4 11 0.9479
h1-c3-h1 39.180 109.550 SOURCE3 1888 1.1205
h1-c3-n1 49.990 107.310 HF/6-31G* 1
h1-c3-n2 49.260 109.610 SOURCE3 63 1.0452
h1-c3-n3 49.390 109.920 SOURCE3 313 1.1810
h1-c3-n 49.820 109.320 SOURCE3 91 1.0325
h1-c3-na 49.900 109.450 SOURCE3 53 0.9555
h1-c3-nc 50.110 108.570 SOURCE3 6 0.0764
h1-c3-nd 50.110 108.570 SOURCE3 6 same_as_h1-c3-nc
h1-c3-nh 49.730 109.960 SOURCE3 70 0.7000
h1-c3-no 48.660 105.150 SOURCE4 16 0.4950
h1-c3-o 52.530 117.190 SOURCE3 6 0.0003
h1-c3-oh 50.970 109.880 SOURCE3 63 1.3172
h1-c3-os 50.840 108.820 SOURCE3 541 0.8042
h1-c3-p5 42.870 107.990 SOURCE4 72 1.1862
h1-c3-s4 54.280 108.660 SOURCE3 201 0.3834
h1-c3-s 52.120 112.600 SOURCE3 6 0.0026
h1-c3-s6 55.510 108.110 SOURCE3 160 0.5518
h1-c3-sh 53.660 109.210 SOURCE3 22 1.2028
h1-c3-ss 53.660 109.340 SOURCE3 356 0.6573
h1-c3-sx 54.210 108.690 SOURCE3 90 0.2749
h1-c3-sy 55.250 108.090 SOURCE3 93 0.2556
h2-c3-h2 39.000 109.190 SOURCE3 29 3.1352
h2-c3-i 38.690 104.990 SOURCE3 2 0.0000
h2-c3-n2 49.080 110.220 SOURCE3 6 0.2133
h2-c3-n3 49.370 109.800 SOURCE4 189 1.2893
h2-c3-n 50.220 107.380 SOURCE4 258 1.3140
h2-c3-na 50.270 107.660 SOURCE3 6 1.4096
h2-c3-nc 49.850 109.470 SOURCE3 10 0.3133
h2-c3-nd 49.850 109.470 SOURCE3 10 same_as_h2-c3-nc
h2-c3-nh 49.600 110.330 SOURCE4 102 1.0596
h2-c3-no 47.830 108.690 SOURCE3 4 0.0000
h2-c3-o 54.380 108.970 SOURCE3 4 0.0000
h2-c3-oh 51.290 108.300 SOURCE3 6 0.5715
h2-c3-os 50.840 108.580 SOURCE3 44 1.2773
h2-c3-s4 54.330 108.580 SOURCE3 8 0.2408
h2-c3-s 53.560 106.750 SOURCE3 4 0.0000
h2-c3-s6 55.940 106.540 SOURCE4 27 0.9934
h2-c3-sh 54.020 107.870 SOURCE3 6 0.4376
h2-c3-ss 53.590 109.750 SOURCE3 10 0.3442
h3-c3-n3 49.730 108.390 SOURCE4 12 1.7932
h3-c3-nc 49.910 109.370 SOURCE3 1 0.0000
h3-c3-nd 49.910 109.370 SOURCE3 1 same_as_h3-c3-nc
h3-c3-nh 49.530 110.780 SOURCE4 5 1.5993
h3-c3-os 50.090 112.030 SOURCE4 17 1.0957
h3-c3-ss 53.680 109.270 SOURCE4 8 0.8367
hc-c3-hc 39.430 108.350 SOURCE3 2380 0.9006
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hc-c3-n3 49.420 109.800 SOURCE2 5 2.0070
hc-c3-n4 49.010 107.900 SOURCE3 1
hc-c3-n 49.780 109.500 SOURCE3 1
hc-c3-na 49.900 109.500 SOURCE3 1
hc-c3-nh 49.380 111.540 SOURCE3 1
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hc-c3-oh 51.070 109.500 SOURCE3 1
hc-c3-os 50.870 108.700 SOURCE2 13 2.3739
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hc-c3-p3 41.660 110.140 SOURCE3 325 0.5126
hc-c3-p4 42.040 109.590 SOURCE3 87 0.3196
hc-c3-p5 42.540 109.640 SOURCE3 69 0.8112
hc-c3-px 42.240 109.740 SOURCE3 84 0.3474
hc-c3-py 42.560 109.540 SOURCE3 39 0.1999
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hc-c3-ss 53.800 108.760 SOURCE2 3 1.6891
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hx-c3-n4 49.020 107.910 SOURCE3 148 0.5899
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n1-c3-n1 71.090 105.070 HF/6-31G* 1
n2-c3-n2 69.890 107.700 SOURCE3 1 0.0000
n2-c3-nh 69.260 111.060 SOURCE4 5 0.7868
n2-c3-oh 70.150 111.820 SOURCE4 10 0.3451
n2-c3-os 70.040 111.230 SOURCE4 6 1.0463
n3-c3-n3 69.610 109.590 SOURCE4 27 1.8125
n3-c3-nc 68.790 113.290 SOURCE3 1 0.0000
n3-c3-nd 68.790 113.290 SOURCE3 1 same_as_n3-c3-nc
n3-c3-nh 69.740 110.080 SOURCE4 21 1.0686
n3-c3-oh 70.710 110.630 SOURCE4 20 1.0177
n3-c3-os 71.150 108.330 SOURCE4 17 1.9545
n3-c3-p5 64.440 109.510 SOURCE4 10 1.5002
n3-c3-ss 81.950 107.730 SOURCE4 18 1.7621
n4-c3-n4 67.130 113.320 SOURCE3 1 0.0000
na-c3-na 69.060 113.490 SOURCE3 1 0.0000
na-c3-os 71.270 109.060 SOURCE4 170 0.5450
nc-c3-nc 69.960 110.610 SOURCE3 1 0.0000
nc-c3-nh 69.340 112.430 SOURCE3 1 0.0000
nc-c3-os 69.280 115.410 SOURCE3 3 1.0288
nd-c3-nd 69.960 110.610 SOURCE3 1 same_as_nc-c3-nc
nd-c3-nh 69.340 112.430 SOURCE3 1 same_as_nc-c3-nh
nd-c3-os 69.280 115.410 SOURCE3 3 same_as_nc-c3-os
nh-c3-nh 71.410 105.870 SOURCE3 1 0.0000
nh-c3-oh 70.470 112.360 SOURCE4 12 0.7775
nh-c3-os 71.260 108.930 SOURCE4 17 1.3775
nh-c3-p5 63.700 112.500 SOURCE4 5 1.7371
nh-c3-ss 81.670 108.880 SOURCE4 8 2.1521
n -c3-n2 68.820 112.340 SOURCE4 5 1.1443
n -c3-n3 69.390 111.030 SOURCE4 15 1.8216
n -c3-n 68.780 113.810 SOURCE3 1 0.0000
n -c3-nh 70.540 108.340 SOURCE4 11 2.1727
n -c3-oh 70.360 112.540 SOURCE4 31 1.1295
no-c3-no 68.370 104.470 SOURCE4 5 0.9726
n -c3-os 71.140 109.160 SOURCE4 153 0.8778
n -c3-p5 64.380 110.050 SOURCE4 5 1.2965
oh-c3-oh 72.710 109.230 SOURCE4 8 1.4978
oh-c3-os 72.380 109.210 SOURCE4 85 1.1964
oh-c3-p5 65.440 108.860 SOURCE4 33 1.2025
oh-c3-sh 80.110 115.460 SOURCE3 1 0.0000
o -c3-o 74.430 122.300 SOURCE3 1 0.0000
os-c3-os 71.720 110.240 SOURCE3 17 2.1340
os-c3-p5 65.470 108.360 SOURCE4 22 2.1937
os-c3-ss 82.720 107.980 SOURCE4 20 1.7464
p2-c3-p2 61.280 110.480 SOURCE3 1 0.0000
p3-c3-p3 61.730 110.160 SOURCE3 1 0.0000
p5-c3-p5 62.800 110.130 SOURCE4 33 2.4116
p5-c3-ss 78.880 111.300 SOURCE4 5 2.0560
s4-c3-s4 99.950 112.290 SOURCE3 2 1.2724
s4-c3-s6 100.300 113.520 SOURCE3 1
s6-c3-s6 102.050 111.750 SOURCE3 1 0.0000
sh-c3-sh 97.420 116.260 SOURCE3 1 0.0000
sh-c3-ss 99.850 110.730 SOURCE3 1
s -c3-s 93.400 123.350 SOURCE3 1 0.0000
ss-c3-ss 99.950 110.570 SOURCE4 15 1.4311
br-ca-br 67.310 117.600 SOURCE3 1
br-ca-ca 63.480 118.130 SOURCE3 8 0.6041
c1-ca-c1 64.700 120.000 SOURCE3 1
c1-ca-ca 65.860 120.000 SOURCE3 1
c2-ca-c2 62.950 120.000 SOURCE3 1
c2-ca-ca 64.690 120.600 SOURCE3 1
c3-ca-c2 62.240 120.000 SOURCE3 1
c3-ca-c3 62.410 116.800 SOURCE3 1
c3-ca-ca 63.840 120.630 SOURCE3 60 0.7175
c3-ca-cp 63.700 120.630 SOURCE3 60 0.7175
c3-ca-cq 63.590 120.630 SOURCE3 60 0.7175
c3-ca-na 66.590 118.780 SOURCE4 59 1.1184
c3-ca-nb 67.330 116.660 SOURCE4 408 0.9380
ca-ca-ca 67.180 119.970 SOURCE3 1969 0.3480
ca-ca-cc 65.990 120.100 SOURCE3 103 0.3451
ca-ca-cd 65.990 120.100 SOURCE3 103 0.3451
ca-ca-ce 64.880 120.660 SOURCE3 14 0.1564
ca-ca-cf 64.880 120.660 SOURCE3 14 same_as_ca-ca-ce
ca-ca-cg 65.900 120.050 SOURCE3 6 0.2397
ca-ca-ch 65.900 120.050 SOURCE3 6 same_as_ca-ca-cg
ca-ca-cl 62.920 119.400 SOURCE4 2459 0.5283
ca-ca-cp 67.240 119.070 SOURCE3 14 2.3077
ca-ca-cq 67.090 119.070 SOURCE3 14 2.3077
ca-ca-cx 64.480 120.830 SOURCE4 71 1.3062
ca-ca-cy 63.770 120.860 SOURCE4 17 2.0287
ca-ca-f 67.510 118.950 SOURCE4 967 0.3369
ca-ca-h4 48.240 121.090 SOURCE3 57 1.4696
ca-ca-ha 48.460 120.010 SOURCE3 2980 0.2511
ca-ca-i 58.590 118.470 SOURCE3 10 0.6181
ca-ca-n1 68.920 118.500 HF/6-31G* 1
ca-ca-n2 70.950 119.570 SOURCE3 1
ca-ca-n4 67.280 118.410 SOURCE3 6 0.1691
ca-ca-n 67.970 119.890 SOURCE3 18 0.2095
ca-ca-na 70.210 118.340 SOURCE3 54 3.6168
ca-ca-nb 69.160 122.630 SOURCE3 83 1.1249
ca-ca-nc 70.140 119.720 SOURCE3 22 3.3994
ca-ca-nd 70.140 119.720 SOURCE3 22 3.3994
ca-ca-ne 67.740 119.880 SOURCE3 24 0.3637
ca-ca-nf 67.740 119.880 SOURCE3 24 0.3637
ca-ca-nh 69.340 120.130 SOURCE3 193 0.6341
ca-ca-no 66.880 119.540 SOURCE3 10 1.3187
ca-ca-o 71.850 123.290 SOURCE4 11 1.2526
ca-ca-oh 69.850 119.940 SOURCE3 14 0.1627
ca-ca-os 69.790 119.200 SOURCE3 52 0.5240
ca-ca-p2 61.520 114.360 SOURCE3 1
ca-ca-p3 60.320 120.730 SOURCE3 6 0.1273
ca-ca-p4 60.930 120.300 SOURCE3 1
ca-ca-p5 61.240 120.280 SOURCE4 5 0.0177
ca-ca-pe 60.250 120.450 SOURCE3 20 0.2719
ca-ca-pf 60.250 120.450 SOURCE3 20 0.2719
ca-ca-px 60.340 120.530 SOURCE3 10 0.4509
ca-ca-py 61.180 119.980 SOURCE3 6 0.0670
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ca-ca-s6 78.690 120.540 SOURCE4 36 1.2154
ca-ca-s 78.750 122.550 SOURCE3 4 0.0000
ca-ca-sh 77.610 121.780 SOURCE4 17 1.2849
ca-ca-ss 78.500 119.930 SOURCE3 16 0.3901
ca-ca-sx 76.800 119.180 SOURCE3 6 0.0434
ca-ca-sy 78.020 119.890 SOURCE3 24 1.8813
c -ca-c3 62.610 118.060 SOURCE3 1
c -ca-c 62.650 120.000 SOURCE3 1
c -ca-ca 64.640 120.140 SOURCE3 40 0.4788
cc-ca-cp 64.690 124.300 SOURCE4 10 0.6423
cc-ca-nb 69.060 118.450 SOURCE4 35 1.6594
cd-ca-nb 69.340 117.500 SOURCE4 29 1.8623
ce-ca-na 67.440 119.850 SOURCE4 9 0.7001
ce-ca-nb 68.300 117.380 SOURCE4 32 0.6890
cf-ca-nb 68.080 118.140 SOURCE4 12 1.1775
cg-ca-cp 65.330 121.530 SOURCE4 12 0.1831
c -ca-ha 46.510 115.900 SOURCE3 1
cl-ca-cl 62.630 118.720 SOURCE3 1
cl-ca-cp 62.600 120.310 SOURCE4 18 0.5607
cl-ca-nb 65.810 116.150 SOURCE4 50 0.6047
c -ca-nb 67.710 117.940 SOURCE4 91 1.0536
c -ca-nc 64.400 130.800 SOURCE3 1
c -ca-nd 64.400 130.800 SOURCE3 1 same_as_c-ca-nc
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cp-ca-h4 48.230 120.030 SOURCE4 27 0.4431
cp-ca-ha 48.030 121.080 SOURCE3 12 1.7484
cp-ca-na 73.000 108.790 SOURCE4 165 0.5166
cp-ca-nb 68.640 123.720 SOURCE4 50 0.8176
cp-ca-nh 68.740 121.520 SOURCE4 11 0.5438
cp-ca-oh 69.340 120.960 SOURCE4 12 1.1400
cp-ca-ss 80.870 112.750 SOURCE4 8 0.6216
cp-ca-sy 80.930 111.180 SOURCE3 2 0.0000
cq-ca-ha 47.860 121.080 SOURCE3 12 1.7484
cq-ca-sy 80.860 111.180 SOURCE3 2 0.0000
f -ca-f 68.050 117.500 SOURCE3 1
f -ca-nb 71.690 114.580 SOURCE4 19 0.2987
h4-ca-n 49.480 116.020 SOURCE3 1
h4-ca-na 51.880 114.650 SOURCE3 5 1.5484
h4-ca-nb 51.820 115.940 SOURCE3 52 0.7370
h4-ca-nc 51.460 118.360 SOURCE3 1
h4-ca-nd 51.460 118.360 SOURCE3 1 same_as_h4-ca-nc
h4-ca-os 52.300 111.150 SOURCE3 1
h4-ca-ss 53.660 116.190 SOURCE3 1
h5-ca-nb 51.760 116.350 SOURCE3 30 0.5545
h5-ca-nc 50.700 122.110 SOURCE3 1
h5-ca-nd 50.700 122.110 SOURCE3 1 same_as_h5-ca-nc
ha-ca-n2 52.970 116.000 SOURCE2 1 0.0000
ha-ca-p2 39.570 122.560 SOURCE3 1
i -ca-i 62.290 119.280 SOURCE3 1
n1-ca-n1 70.730 117.030 HF/6-31G* 1
n2-ca-n2 75.050 120.000 SOURCE3 1
n2-ca-na 73.800 119.600 SOURCE3 1
n4-ca-n4 67.650 116.820 SOURCE3 1
na-ca-na 76.480 107.650 SOURCE4 5 0.8751
na-ca-nb 70.600 127.070 SOURCE4 237 1.9392
na-ca-nh 72.480 118.620 SOURCE4 29 0.9759
nb-ca-nb 70.780 127.190 SOURCE4 585 1.1793
nb-ca-nc 70.900 127.320 SOURCE4 8 0.8052
nb-ca-nd 71.250 126.080 SOURCE4 14 0.9814
nb-ca-nh 73.200 116.950 SOURCE4 765 0.8040
nb-ca-oh 73.570 117.300 SOURCE4 64 0.9290
nb-ca-os 72.540 119.660 SOURCE4 76 0.6493
nb-ca-sh 81.390 117.590 SOURCE4 15 1.4616
nb-ca-ss 81.120 119.300 SOURCE4 41 1.3420
nc-ca-nc 70.670 128.740 SOURCE3 1
nc-ca-nh 72.770 118.860 SOURCE3 1
nd-ca-nd 70.670 128.740 SOURCE3 1 same_as_nc-ca-nc
nd-ca-nh 72.770 118.860 SOURCE3 1 same_as_nc-ca-nh
nh-ca-nh 71.400 120.980 SOURCE3 1
n -ca-nc 69.660 123.860 SOURCE3 1
n -ca-nd 69.660 123.860 SOURCE3 1 same_as_n-ca-nc
n -ca-nh 71.290 116.160 SOURCE3 1
no-ca-no 67.420 117.140 SOURCE3 1
oh-ca-oh 72.630 120.000 SOURCE3 1
o -ca-o 78.210 126.820 SOURCE3 1
os-ca-os 74.010 113.730 SOURCE3 1
p2-ca-p2 58.980 121.200 SOURCE3 1
p3-ca-p3 59.440 121.460 SOURCE3 1
p5-ca-p5 60.760 120.000 SOURCE3 1
s4-ca-s4 104.060 105.810 SOURCE3 1
s6-ca-s6 105.770 105.810 SOURCE3 1
sh-ca-sh 98.150 120.240 SOURCE3 1
s -ca-s 98.380 125.140 SOURCE3 1
ss-ca-ss 100.760 115.150 SOURCE3 1
br-c -br 66.910 113.100 SOURCE3 1
br-c -c3 63.340 110.740 SOURCE3 1 0.0000
br-c -o 63.190 121.460 SOURCE3 5 1.6264
c1-c -c1 65.090 115.320 SOURCE3 1
c1-c -o 69.920 122.340 SOURCE3 1
c2-c -c2 67.170 116.780 SOURCE3 1
c2-c -ha 48.650 115.950 SOURCE3 1
c2-c -o 72.770 119.120 SOURCE3 2 0.0000
c2-c -s 81.850 119.160 SOURCE3 2 0.0000
c3-c -c3 62.820 116.050 SOURCE3 11 1.0986
c3-c -ca 62.590 118.540 SOURCE4 240 1.3614
c3-c -cc 63.240 118.000 SOURCE4 21 0.9834
c3-c -cd 63.500 117.020 SOURCE4 25 1.4755
c3-c -ce 63.470 116.250 SOURCE4 188 1.1613
c3-c -cf 63.300 116.860 SOURCE4 45 1.5859
c3-c -cg 64.260 115.000 SOURCE2 1 0.0000
c3-c -ch 64.260 115.000 SOURCE2 1 same_as_c3-c-cg
c3-c -cl 62.560 111.990 SOURCE3 2 0.0125
c3-c -f 66.930 110.700 SOURCE2 1 0.0000
c3-c -h4 46.110 114.400 SOURCE4 57 0.4032
c3-c -ha 46.010 115.220 SOURCE3 15 0.3181
c3-c -i 56.870 112.940 SOURCE3 1 0.0000
c3-c -n2 66.620 114.530 SOURCE3 1
c3-c -n4 64.610 112.260 SOURCE3 2 0.0000
c3-c -n 67.860 115.150 SOURCE3 153 2.7443
c3-c -ne 68.090 111.390 SOURCE4 11 2.1430
c3-c -nf 67.430 113.380 SOURCE3 1 same_as_c3-c-ne
c3-c -o 68.030 123.110 SOURCE3 267 3.0977
c3-c -oh 69.840 112.200 SOURCE3 14 1.8324
c3-c -os 69.260 111.960 SOURCE3 15 2.3072
c3-c -p3 58.900 116.420 SOURCE3 3 0.1291
c3-c -p5 58.320 118.900 SOURCE3 1
c3-c -pe 58.620 114.850 SOURCE3 1 0.0000
c3-c -pf 58.620 114.850 SOURCE3 1 same_as_c3-c-pe
c3-c -px 58.600 115.600 SOURCE3 1 0.0000
c3-c -py 58.850 118.160 SOURCE3 3 1.0735
c3-c -s4 75.480 114.790 SOURCE3 1
c3-c -s6 75.500 114.720 SOURCE3 1
c3-c -s 78.510 123.730 SOURCE3 9 1.4528
c3-c -sh 78.430 114.210 SOURCE3 3 2.3916
c3-c -ss 78.990 114.320 SOURCE3 5 2.7478
c3-c -sx 75.280 113.970 SOURCE3 3 0.0610
c3-c -sy 75.800 114.280 SOURCE3 3 0.7341
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ca-c -cc 64.370 115.570 SOURCE4 175 1.7981
ca-c -cd 63.940 117.130 SOURCE4 82 1.7238
ca-c -ce 63.290 118.610 SOURCE4 30 1.3375
ca-c -cf 62.800 120.470 SOURCE4 6 1.3008
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ca-c -ha 46.800 114.120 SOURCE3 1 0.0000
ca-c -n 68.470 115.140 SOURCE4 571 1.4648
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ca-c -oh 70.110 113.440 SOURCE4 222 0.8421
ca-c -os 68.780 115.540 SOURCE3 5 2.6708
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ca-c -sh 77.270 118.630 SOURCE3 1 0.0000
ca-c -ss 79.040 115.130 SOURCE4 12 1.0069
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br-cc-cc 61.820 124.890 SOURCE4 8 1.9479
br-cc-cd 62.260 124.560 SOURCE4 32 2.4696
br-cc-na 64.600 121.420 SOURCE4 6 0.5507
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c2-cc-ca 65.400 124.420 SOURCE4 15 1.7107
c2-cc-cc 66.340 121.390 SOURCE4 29 2.2566
c2-cc-cd 69.090 117.020 SOURCE3 2 0.0703
c2-cc-ha 48.690 122.720 SOURCE3 2 0.0092
c2-cc-n 67.740 126.900 SOURCE3 1 0.0000
c2-cc-os 70.020 121.060 SOURCE4 11 0.8179
c -c -c3 61.720 116.860 SOURCE3 5 0.1653
c3-cc-ca 61.830 126.430 SOURCE4 119 1.7751
c3-cc-cc 64.660 115.970 SOURCE3 4 3.0507
c3-cc-cd 64.810 119.450 SOURCE3 35 8.2040
c3-cc-cf 65.450 117.840 SOURCE3 1 0.0000
c3-cc-ha 45.110 121.520 SOURCE3 32 3.2091
c3-cc-n2 65.940 126.280 SOURCE4 8 2.1234
c3-cc-n 66.540 118.360 SOURCE4 53 2.1705
c3-cc-na 65.440 122.990 SOURCE4 477 1.5214
c3-cc-nc 65.880 121.000 SOURCE4 66 0.8247
c3-cc-nd 65.890 123.750 SOURCE4 275 1.8941
c3-cc-os 67.480 117.090 SOURCE4 127 0.9464
c3-cc-ss 77.460 121.680 SOURCE4 145 0.8647
c -c -c 62.300 111.680 SOURCE3 2 6.1226
c -c -ca 61.730 118.340 SOURCE4 26 1.0692
ca-cc-cc 67.660 111.040 SOURCE3 9 7.9455
ca-cc-cd 68.230 113.510 SOURCE3 26 7.4229
ca-cc-ce 62.580 127.870 SOURCE4 11 1.7579
ca-cc-h4 45.570 128.660 SOURCE3 10 3.1167
ca-cc-ha 46.400 124.040 SOURCE3 34 3.6691
ca-cc-n 68.240 118.420 SOURCE4 17 2.2100
ca-cc-nc 67.790 120.310 SOURCE4 46 0.6711
ca-cc-nd 67.840 123.280 SOURCE4 182 2.3863
ca-cc-nh 67.460 122.450 SOURCE4 9 1.4092
ca-cc-oh 70.020 116.510 SOURCE4 12 1.7855
ca-cc-os 69.540 116.090 SOURCE4 58 2.0472
ca-cc-ss 78.690 120.980 SOURCE4 28 1.8865
c -cc-c2 65.620 120.880 SOURCE4 21 1.5157
c -cc-c3 64.900 112.750 SOURCE3 4 0.2063
c -cc-c 63.420 121.160 SOURCE4 48 0.7193
c -c -cc 64.020 111.670 SOURCE3 4 5.5146
c -cc-ca 63.550 122.950 SOURCE3 1 0.0000
c -cc-cc 63.720 122.690 SOURCE3 2 0.0000
cc-c -cc 64.820 115.970 SOURCE4 37 1.4486
cc-cc-cc 67.880 110.700 SOURCE3 54 3.4091
cc-cc-cd 68.160 114.190 SOURCE3 517 6.5960
cc-cc-ce 63.140 126.050 SOURCE4 10 2.3332
cc-cc-cf 65.650 123.920 SOURCE3 1 0.0000
cc-cc-cg 64.740 121.850 SOURCE4 6 0.8146
c -cc-cd 65.230 121.510 SOURCE4 919 2.2603
cc-c -cd 65.730 112.790 SOURCE3 1 0.0000
c -cc-ce 63.360 122.370 SOURCE4 5 0.0254
cc-c -ce 64.640 115.680 SOURCE4 6 1.2033
cc-cc-f 66.350 119.410 SOURCE4 7 0.4917
c -cc-cg 64.980 118.140 SOURCE4 7 0.7745
cc-cc-h4 45.560 129.470 SOURCE3 171 2.2734
cc-cc-ha 47.460 119.260 SOURCE4 506 1.6808
c -cc-cl 62.790 116.010 SOURCE4 19 0.9295
cc-cc-n2 69.460 121.150 SOURCE3 6 0.4642
cc-cc-n 67.950 119.890 SOURCE3 36 0.2095
cc-cc-na 72.210 106.800 SOURCE3 33 0.6297
cc-cc-nc 69.950 113.420 SOURCE3 4 1.3957
cc-cc-nd 71.150 112.560 SOURCE3 141 4.2871
cc-cc-nh 68.510 119.190 SOURCE4 142 2.2114
cc-cc-oh 69.230 119.670 SOURCE4 10 2.3619
cc-cc-os 69.380 117.090 SOURCE4 99 2.4776
cc-cc-pd 63.840 115.360 SOURCE3 84 same_as_cd-cd-pc
cc-cc-ss 80.780 115.020 SOURCE3 2 0.0000
cc-cc-sy 74.830 128.360 SOURCE4 8 0.9813
c -c -cd 64.020 111.670 SOURCE3 4 5.5146
cd-cc-cd 67.630 121.160 SOURCE4 42 2.0764
cd-cc-ce 63.480 129.500 SOURCE4 139 2.1675
cd-cc-cl 61.780 123.720 SOURCE4 48 1.9010
cd-cc-f 67.420 121.080 SOURCE4 28 0.8788
cd-cc-h4 47.190 129.110 SOURCE3 418 3.1355
cd-cc-ha 48.350 122.890 SOURCE3 584 2.9334
cd-cc-n 70.720 115.520 SOURCE3 52 1.3322
cd-cc-na 72.910 109.420 SOURCE3 265 2.6051
cd-cc-nc 70.990 114.980 SOURCE3 23 5.3935
cd-cc-nh 68.380 125.040 SOURCE3 1 0.0000
cd-cc-no 65.780 128.950 SOURCE4 117 1.4740
cd-cc-oh 69.580 124.030 SOURCE4 59 1.2544
cd-cc-os 69.960 120.300 SOURCE3 64 5.4354
cd-cc-ss 82.940 111.220 SOURCE4 692 1.2683
cd-cc-sy 76.410 125.160 SOURCE4 19 1.1014
ce-cc-na 66.420 124.140 SOURCE4 40 1.5665
ce-cc-nc 66.980 121.700 SOURCE4 8 1.6500
ce-cc-nd 67.220 123.910 SOURCE4 11 1.1451
ce-cc-os 68.210 119.170 SOURCE4 59 0.7385
ce-cc-ss 78.460 120.940 SOURCE4 31 1.2422
c -cc-f 66.160 116.870 SOURCE4 16 0.5322
cg-cc-na 67.510 122.350 SOURCE4 5 0.8112
cg-cc-ss 78.880 120.700 SOURCE4 12 0.9090
cc-c -h4 47.130 115.450 SOURCE4 5 0.8021
c -cc-ha 46.990 117.020 SOURCE3 56 1.9713
cl-cc-na 63.840 121.610 SOURCE4 12 0.3436
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cl-cc-ss 79.050 119.850 SOURCE4 11 1.0626
c -cc-n2 68.530 120.890 SOURCE3 1 0.0000
c -cc-n 68.110 116.330 SOURCE4 20 1.9278
cc-c -n 70.190 111.860 SOURCE3 36 2.3407
c -cc-nc 66.280 123.150 SOURCE4 23 2.1612
cc-c -nd 67.520 116.400 SOURCE4 23 1.1407
c -cc-nd 70.070 112.910 SOURCE3 1 0.0000
c -cc-ne 67.110 119.880 SOURCE4 6 0.3139
cc-c -o 68.910 125.710 SOURCE3 66 2.4784
c -cc-oh 70.150 113.450 SOURCE4 35 1.3440
cc-c -oh 71.160 112.580 SOURCE4 50 0.7342
c -cc-os 67.710 119.810 SOURCE4 52 1.7157
cc-c -os 70.500 112.300 SOURCE3 6 2.7842
cc-c -s 78.050 127.940 SOURCE4 12 0.9342
cc-c -ss 80.330 112.520 SOURCE4 10 0.6933
cx-cc-nd 65.680 127.750 SOURCE4 12 1.7156
cx-cc-os 68.010 118.080 SOURCE4 10 0.0955
cd-c -cd 64.770 116.170 SOURCE4 19 1.1663
cd-c -cx 63.880 117.460 SOURCE4 13 0.1625
cd-c -n 70.190 111.860 SOURCE3 36 2.3407
cd-c -nc 68.310 115.760 SOURCE4 10 0.7131
cd-c -nd 68.300 113.750 SOURCE4 14 0.0860
cd-c -o 68.910 125.710 SOURCE3 66 2.4784
cd-c -oh 70.770 113.840 SOURCE4 35 1.1033
cd-c -os 70.500 112.300 SOURCE3 6 2.7842
ce-c -ce 64.340 115.790 SOURCE4 73 0.4467
ce-c -cf 64.040 116.890 SOURCE4 11 1.6021
ce-c -cx 63.950 116.250 SOURCE4 6 0.6351
ce-c -h4 46.930 114.880 SOURCE4 19 0.3355
ce-c -ha 46.930 115.220 SOURCE3 7 2.4188
ce-c -n 68.880 115.010 SOURCE3 2 0.5478
ce-c -o 69.270 122.920 SOURCE3 17 3.5085
ce-c -oh 70.250 114.300 SOURCE4 94 1.5074
ce-c -os 70.050 112.620 SOURCE4 125 2.0061
ce-c -s 81.120 117.800 SOURCE3 1 0.0000
ce-c -ss 80.920 110.390 SOURCE4 5 0.6050
cf-c -cf 64.070 116.780 SOURCE3 1 same_as_ce-c-ce
cf-c -ha 46.930 115.220 SOURCE3 7 same_as_ce-c-ha
cf-c -n 68.800 115.290 SOURCE4 30 1.1758
cf-c -o 69.270 122.920 SOURCE3 17 3.5085
cf-c -oh 70.490 113.530 SOURCE4 34 2.1382
cf-c -os 70.720 110.510 SOURCE4 24 0.9128
cf-c -s 81.120 117.800 SOURCE3 1 same_as_ce-c-s
cg-c -cg 65.440 115.380 SOURCE3 1 0.0000
cg-c -ha 47.800 113.900 SOURCE2 1 0.0000
cg-c -o 70.210 122.310 SOURCE3 2 0.0000
c -c -h4 44.620 116.360 SOURCE4 5 0.5586
h4-cc-n 50.390 117.620 SOURCE3 53 0.9721
h4-cc-na 50.220 119.660 SOURCE3 294 2.4702
h4-cc-nc 50.000 120.030 SOURCE3 16 2.3863
h4-cc-nd 51.390 119.110 SOURCE3 135 1.6946
h4-cc-os 52.270 111.890 SOURCE3 61 2.3500
h4-cc-ss 54.360 117.750 SOURCE3 40 3.1156
h5-cc-n 50.870 115.610 SOURCE4 10 0.8505
h5-cc-na 49.760 122.100 SOURCE3 16 1.4626
h5-cc-nc 49.290 123.700 SOURCE3 6 0.3547
h5-cc-nd 50.130 125.380 SOURCE3 40 2.2157
h5-cc-os 51.300 116.330 SOURCE3 12 3.2919
h5-cc-ss 53.390 122.000 SOURCE3 6 0.7237
c -c -ha 44.850 115.430 SOURCE2 3 0.6549
ha-cc-na 49.820 121.500 SOURCE2 1 0.0000
ha-cc-nc 50.730 116.540 SOURCE3 5 1.4482
ha-cc-nd 51.410 118.880 SOURCE3 20 2.8923
ha-cc-os 52.490 110.860 SOURCE3 7 1.3846
ha-cc-pd 42.350 121.760 SOURCE3 84 same_as_ha-cd-pc
ha-cc-ss 53.490 121.640 SOURCE2 5 1.3276
ch-c -ch 65.440 115.380 SOURCE3 1 same_as_cg-c-cg
ch-c -ha 47.800 113.900 SOURCE2 1 same_as_cg-c-ha
ch-c -o 70.210 122.310 SOURCE3 2 same_as_cg-c-o
cl-c -cl 63.330 111.300 SOURCE2 1 0.0000
cl-c -f 63.490 112.000 SOURCE2 1 0.0000
cl-c -ha 43.460 109.900 SOURCE2 1 0.0000
cl-c -o 64.280 121.510 SOURCE3 6 1.6987
cl-c -s 77.210 127.600 SOURCE2 1 0.0000
c -c -n 67.530 112.140 SOURCE4 53 2.1247
na-cc-nc 70.660 121.830 SOURCE4 169 1.0340
na-cc-nd 74.780 112.020 SOURCE3 17 2.2434
na-cc-no 68.480 124.900 SOURCE4 48 0.7933
na-cc-oh 73.310 117.260 SOURCE4 16 0.9090
na-cc-sx 80.050 117.040 SOURCE4 13 0.4187
na-cc-sy 79.760 120.550 SOURCE4 7 1.7547
n -cc-c 68.190 116.060 SOURCE3 1 0.0000
nc-cc-nd 72.510 118.690 SOURCE3 9 6.6642
nc-cc-nh 72.700 115.660 SOURCE4 12 1.0083
nc-cc-no 69.310 121.540 SOURCE4 7 0.9221
nc-cc-ss 81.790 119.860 SOURCE3 2 0.0000
nd-cc-nd 70.880 128.170 SOURCE4 7 0.0269
nd-cc-ne 69.290 129.660 SOURCE4 7 0.4306
nd-cc-nh 72.410 120.110 SOURCE3 5 0.9313
nd-cc-no 69.900 122.680 SOURCE4 16 0.3393
nd-cc-oh 72.800 122.190 SOURCE4 11 0.7091
nd-cc-os 74.240 115.060 SOURCE4 109 2.3512
nd-cc-sh 79.410 124.920 SOURCE4 5 0.9563
nd-cc-ss 84.180 114.510 SOURCE3 8 0.3449
nd-cc-sx 76.960 127.600 SOURCE4 14 1.1650
nd-cc-sy 79.280 123.080 SOURCE4 13 1.0531
ne-cc-ss 82.750 116.990 SOURCE4 7 0.1657
nh-cc-nh 72.930 115.960 SOURCE3 1 0.0000
nh-cc-os 72.780 117.270 SOURCE4 13 0.7995
nh-cc-ss 81.210 122.040 SOURCE4 80 1.2781
n -cc-n2 74.770 114.480 SOURCE4 15 2.3208
n -cc-na 70.450 122.180 SOURCE4 46 2.2856
n -cc-nc 70.960 120.010 SOURCE4 10 1.5583
n -cc-nd 71.200 122.710 SOURCE4 141 1.6659
n -cc-nh 72.220 116.850 SOURCE4 32 0.7619
no-cc-os 71.010 117.590 SOURCE4 62 0.2199
no-cc-ss 80.690 121.100 SOURCE4 10 0.0957
n -cc-ss 80.680 123.050 SOURCE4 38 1.0101
c -c -o 67.160 120.990 SOURCE4 233 2.0333
c -c -oh 68.200 113.230 SOURCE3 5 0.5615
c -c -os 68.180 111.390 SOURCE4 14 0.4038
os-cc-ss 78.460 132.010 SOURCE3 1 0.0000
ss-cc-ss 100.050 121.280 SOURCE4 20 2.4461
ss-cc-sy 98.380 121.770 SOURCE4 20 0.4970
cx-c -cx 85.450 64.600 SOURCE2 1 0.0000
cx-c -n 68.690 114.490 SOURCE4 23 1.4914
cx-c -o 68.880 122.820 SOURCE4 97 2.2075
cx-c -oh 70.490 112.320 SOURCE4 10 0.6413
cx-c -os 70.060 111.480 SOURCE4 16 1.3998
cy-c -cy 70.140 90.550 SOURCE2 2 2.4500
cy-c -n 75.430 91.540 SOURCE4 249 0.5104
cy-c -o 64.270 135.040 SOURCE4 253 1.3450
cy-c -oh 69.090 112.480 SOURCE4 5 1.0793
cy-c -os 74.550 94.890 SOURCE4 8 0.6016
c2-cd-c3 63.270 126.110 SOURCE3 2 0.0000
c2-cd-ca 64.430 128.220 SOURCE3 1 same_as_c2-cc-ca
c2-cd-cc 69.090 117.020 SOURCE3 2 same_as_c2-cc-cd
c2-cd-cd 65.270 125.410 SOURCE3 3 2.0867
c2-cd-ha 48.690 122.720 SOURCE3 2 same_as_c2-cc-ha
c2-cd-n 67.740 126.900 SOURCE3 1 same_as_c2-cc-n
c2-cd-os 70.530 119.310 SOURCE3 2 same_as_c2-cc-os
c3-cd-ca 64.050 117.810 SOURCE3 8 same_as_c3-cc-ca
c3-cd-cc 64.810 119.450 SOURCE3 35 8.2040
c3-cd-cd 64.660 115.970 SOURCE3 4 3.0507
c3-cd-ce 65.260 117.840 SOURCE3 1 same_as_c3-cc-cf
c3-cd-ha 45.110 121.520 SOURCE3 32 3.2091
c3-cd-n2 64.650 131.550 SOURCE3 1 same_as_c3-cc-n2
c3-cd-n 65.600 121.760 SOURCE4 15 1.7884
c3-cd-na 65.670 122.140 SOURCE4 155 1.5600
c3-cd-nc 66.940 119.910 SOURCE4 200 1.6430
c3-cd-nd 65.900 120.920 SOURCE4 243 0.8832
c3-cd-os 67.630 116.540 SOURCE4 76 0.6353
c3-cd-ss 77.510 121.530 SOURCE4 26 1.4478
ca-cd-cc 68.230 113.510 SOURCE3 26 7.4229
ca-cd-cd 67.660 111.040 SOURCE3 9 7.9455
ca-cd-ce 65.000 125.100 SOURCE4 9 1.9265
ca-cd-h4 45.570 128.660 SOURCE3 10 3.1167
ca-cd-ha 46.400 124.040 SOURCE3 34 3.6691
ca-cd-n 72.510 104.870 SOURCE3 1 same_as_ca-cc-n
ca-cd-na 67.030 123.450 SOURCE4 39 1.9138
ca-cd-nc 70.230 115.050 SOURCE3 6 4.3938
ca-cd-nd 67.650 120.810 SOURCE4 116 1.2165
ca-cd-oh 69.080 119.320 SOURCE4 9 1.2731
ca-cd-os 70.040 114.450 SOURCE4 76 2.2248
ca-cd-ss 79.130 119.640 SOURCE4 15 1.8842
c -cd-c2 65.380 121.760 SOURCE3 1 same_as_c-cc-c2
c -cd-c3 63.560 117.570 SOURCE4 122 1.4868
c -cd-c 63.410 121.180 SOURCE4 16 1.9017
c -cd-ca 63.550 122.950 SOURCE3 1 same_as_c-cc-ca
c -cd-cc 65.280 121.320 SOURCE4 789 2.4126
cc-cd-cc 68.010 119.800 SOURCE4 91 1.1370
cc-cd-cd 68.160 114.190 SOURCE3 517 6.5960
cc-cd-cf 64.080 126.280 SOURCE4 71 2.2936
cc-cd-ch 64.920 126.050 SOURCE4 30 1.4695
cc-cd-cl 61.810 123.620 SOURCE4 14 1.9282
cc-cd-cy 63.930 122.130 SOURCE4 10 0.8509
c -cd-cd 63.720 122.690 SOURCE3 2 0.0000
c -cd-cf 63.000 123.100 SOURCE4 5 2.3108
cc-cd-h4 47.190 129.110 SOURCE3 418 3.1355
cc-cd-ha 48.350 122.890 SOURCE3 584 2.9334
c -cd-cl 62.750 116.190 SOURCE4 5 1.0839
cc-cd-n 70.720 115.520 SOURCE3 52 1.3322
cc-cd-na 72.910 109.420 SOURCE3 265 2.6051
cc-cd-nc 69.420 123.820 SOURCE4 14 0.3678
cc-cd-nd 72.030 111.680 SOURCE4 1078 1.9168
cc-cd-nh 68.700 123.880 SOURCE4 105 2.2114
cc-cd-oh 69.540 123.710 SOURCE4 47 1.3029
cc-cd-os 69.960 120.300 SOURCE3 64 5.4354
cc-cd-ss 82.380 112.740 SOURCE4 192 2.2341
cc-cd-sy 76.890 124.690 SOURCE4 22 0.6891
cd-cd-cd 67.880 110.700 SOURCE3 54 3.4091
cd-cd-ce 65.800 122.560 SOURCE4 38 1.7758
cd-cd-cf 62.580 127.560 SOURCE4 32 2.4879
cd-cd-ch 63.320 127.380 SOURCE4 21 0.9462
cd-cd-cy 63.170 120.930 SOURCE4 6 1.2205
cd-cd-h4 45.560 129.470 SOURCE3 171 2.2734
cd-cd-ha 47.020 121.510 SOURCE4 1245 2.1421
cd-cd-n2 69.520 121.150 SOURCE3 6 0.4642
cd-cd-n 67.950 119.890 SOURCE3 36 0.2095
cd-cd-na 72.210 106.800 SOURCE3 33 same_as_cc-cc-na
cd-cd-nc 71.150 112.560 SOURCE3 141 4.2871
cd-cd-nd 67.440 122.020 SOURCE4 101 2.1232
cd-cd-nh 68.260 120.050 SOURCE4 86 1.2878
cd-cd-oh 68.090 123.300 SOURCE4 17 2.3237
cd-cd-os 69.300 117.360 SOURCE4 112 1.9292
cd-cd-pc 63.840 115.360 SOURCE3 84 3.2889
cd-cd-ss 78.930 120.470 SOURCE4 29 1.6911
ce-cd-nd 68.130 124.900 SOURCE4 5 2.3975
cf-cd-na 66.090 124.600 SOURCE4 8 1.6033
cf-cd-nc 67.940 120.490 SOURCE4 26 1.3524
cf-cd-nd 66.910 121.180 SOURCE4 29 1.3143
cf-cd-os 68.380 117.800 SOURCE4 7 1.1308
cf-cd-ss 77.470 123.670 SOURCE4 7 1.5823
c -cd-h4 46.770 118.190 SOURCE4 8 0.2226
c -cd-ha 46.990 117.020 SOURCE3 56 1.9713
cl-cd-nc 63.230 125.300 SOURCE3 1 same_as_cl-cc-nd
c -cd-n2 68.580 120.890 SOURCE3 1 same_as_c-cc-n2
c -cd-n 68.190 116.060 SOURCE3 1 same_as_n-cc-c
c -cd-nc 67.450 121.860 SOURCE4 46 2.4699
c -cd-nd 64.310 130.800 SOURCE3 1 0.0000
c -cd-oh 69.870 114.020 SOURCE4 18 0.9546
c -cd-os 68.070 118.550 SOURCE4 26 2.1350
h4-cd-n 50.390 117.620 SOURCE3 53 0.9721
h4-cd-na 50.220 119.660 SOURCE3 294 2.4702
h4-cd-nc 51.390 119.110 SOURCE3 135 1.6946
h4-cd-nd 50.000 120.030 SOURCE3 16 2.3863
h4-cd-os 52.270 111.890 SOURCE3 61 2.3500
h4-cd-ss 54.360 117.750 SOURCE3 40 3.1156
h5-cd-n 50.820 115.830 SOURCE4 10 0.2888
h5-cd-na 49.760 122.100 SOURCE3 16 1.4626
h5-cd-nc 50.130 125.380 SOURCE3 40 2.2157
h5-cd-nd 49.290 123.700 SOURCE3 6 0.3547
h5-cd-os 51.300 116.330 SOURCE3 12 3.2919
h5-cd-ss 53.390 122.000 SOURCE3 6 0.7237
ha-cd-na 49.820 121.500 SOURCE2 1 same_as_ha-cc-na
ha-cd-nc 51.410 118.880 SOURCE3 20 2.8923
ha-cd-nd 50.730 116.540 SOURCE3 5 1.4482
ha-cd-os 52.490 110.860 SOURCE3 7 1.3846
ha-cd-pc 42.350 121.760 SOURCE3 84 2.2216
ha-cd-ss 53.490 121.640 SOURCE2 5 same_as_ha-cc-ss
na-cd-nc 74.780 112.020 SOURCE3 17 2.2434
na-cd-nd 70.890 121.040 SOURCE4 62 1.4580
na-cd-nh 72.430 116.980 SOURCE4 46 1.4937
na-cd-ss 84.890 111.460 SOURCE4 20 0.8600
nc-cd-nd 73.390 115.840 SOURCE4 213 1.4060
nc-cd-nh 72.410 120.110 SOURCE3 5 0.9313
nc-cd-oh 73.040 120.890 SOURCE4 11 1.5340
nc-cd-os 73.420 117.640 SOURCE4 100 1.8409
nc-cd-ss 84.180 114.510 SOURCE3 8 0.3449
nd-cd-nd 69.470 125.580 SOURCE4 13 0.4672
nd-cd-nh 72.140 117.470 SOURCE4 23 1.5450
nd-cd-ss 81.790 119.860 SOURCE3 2 same_as_nc-cc-ss
nh-cd-nh 72.930 115.960 SOURCE3 1 same_as_nh-cc-nh
nh-cd-os 73.160 116.070 SOURCE4 12 0.5342
nh-cd-ss 81.480 121.220 SOURCE4 11 1.1514
n -cd-na 70.500 122.010 SOURCE4 13 1.2061
n -cd-nc 70.990 123.410 SOURCE4 88 0.9565
n -cd-nd 69.060 126.700 SOURCE4 54 0.3231
n -cd-nh 72.210 116.880 SOURCE4 47 0.3458
n -cd-ss 80.730 122.890 SOURCE4 7 1.1978
oh-cd-os 75.470 111.610 SOURCE4 6 1.1909
os-cd-ss 78.460 132.010 SOURCE3 1 same_as_os-cc-ss
ss-cd-ss 99.630 122.300 SOURCE3 2 same_as_ss-cc-ss
ss-cd-sy 98.720 121.620 SOURCE4 19 0.4931
c2-ce-c3 64.300 122.890 SOURCE3 7 1.0449
c2-ce-ca 65.160 123.080 SOURCE3 6 2.1589
c2-ce-cc 65.550 123.840 SOURCE4 49 2.1264
c2-ce-ce 65.730 123.080 SOURCE3 12 0.6518
c2-ce-cg 66.680 121.580 SOURCE4 18 1.3663
c2-ce-cl 62.220 119.510 SOURCE4 24 1.4963
c2-ce-h4 48.640 125.580 SOURCE4 11 0.9381
c2-ce-ha 49.560 121.100 SOURCE3 46 2.4054
c2-ce-n1 72.730 117.850 SOURCE4 7 0.3180
c2-ce-n2 70.340 128.700 SOURCE3 1 0.0000
c2-ce-na 69.290 119.190 SOURCE4 5 0.8452
c2-ce-ne 69.730 118.320 SOURCE3 7 1.0468
c2-ce-oh 70.180 123.780 SOURCE4 10 1.8182
c2-ce-p2 61.560 118.240 SOURCE3 1
c2-ce-pe 61.300 118.760 SOURCE3 8 2.3984
c2-ce-px 60.970 119.720 SOURCE3 6 0.5213
c2-ce-py 61.150 122.130 SOURCE3 5 3.1367
c2-ce-sx 78.010 119.870 SOURCE3 5 0.8557
c2-ce-sy 78.410 120.350 SOURCE3 5 0.5401
c3-ce-ca 62.810 119.110 SOURCE4 127 1.8824
c3-ce-cc 63.490 118.180 SOURCE4 22 1.7743
c3-ce-ce 63.910 116.590 SOURCE4 175 1.6539
c3-ce-cf 64.510 122.180 SOURCE4 119 2.0632
c3-ce-cg 63.790 118.480 SOURCE4 8 1.4756
c3-ce-n2 66.940 122.640 SOURCE4 76 2.0781
c3-ce-nf 67.240 120.750 SOURCE4 6 2.1938
c3-ce-nh 65.740 119.900 SOURCE4 5 0.9634
ca-ce-ca 63.870 117.820 SOURCE4 100 0.9790
ca-ce-cc 64.120 118.640 SOURCE4 12 0.8455
ca-ce-ce 63.840 119.620 SOURCE4 14 1.9171
ca-ce-cf 64.090 127.310 SOURCE4 132 1.9691
ca-ce-cl 62.350 114.220 SOURCE4 6 1.3164
ca-ce-h4 46.710 116.860 SOURCE4 74 0.9179
ca-ce-ha 47.080 115.120 SOURCE4 210 1.0763
ca-ce-n2 68.510 120.720 SOURCE3 1 0.0000
ca-ce-nf 67.770 122.500 SOURCE4 11 2.3863
ca-ce-nh 67.850 115.510 SOURCE4 93 0.9284
ca-ce-oh 68.500 117.180 SOURCE4 5 0.5951
ca-ce-os 68.570 115.580 SOURCE4 8 1.0735
ca-ce-ss 77.470 117.730 SOURCE4 5 1.1596
c -ce-c2 65.820 120.420 SOURCE3 13 1.8877
c -ce-c3 63.430 116.630 SOURCE4 169 2.4309
c -ce-c 62.550 122.540 SOURCE4 22 1.3987
c -ce-ca 63.790 117.980 SOURCE4 8 1.5129
cc-ce-cd 63.280 130.360 SOURCE4 5 2.3402
cc-ce-cf 65.060 125.790 SOURCE4 39 1.5227
c -ce-cd 63.740 126.070 SOURCE3 1 same_as_c-cf-cc
c -ce-ce 63.460 120.890 SOURCE4 16 1.8719
c -ce-cf 64.260 126.410 SOURCE3 2 5.7847
c -ce-cg 64.570 118.320 SOURCE4 15 1.0595
cc-ce-h4 47.610 115.400 SOURCE4 29 0.8744
cc-ce-ha 47.630 115.360 SOURCE4 66 0.9385
c -ce-cl 62.010 115.400 SOURCE4 6 1.0958
cc-ce-n2 68.910 121.690 SOURCE4 52 2.2459
cc-ce-nh 67.360 119.170 SOURCE4 8 2.1378
c -ce-cy 72.720 88.220 SOURCE4 19 0.3234
cd-ce-ce 65.140 122.940 SOURCE4 6 0.3490
cd-ce-ha 49.760 115.940 SOURCE4 23 1.6379
ce-ce-ce 64.550 118.740 SOURCE3 1 0.0000
ce-ce-cf 65.490 124.050 SOURCE4 166 1.7004
ce-ce-cl 61.600 117.930 SOURCE4 12 0.2639
ce-ce-h4 47.060 118.000 SOURCE4 10 0.8551
ce-ce-ha 47.500 115.900 SOURCE3 12 0.4670
ce-ce-n1 66.840 127.150 SOURCE3 2 same_as_cf-cf-n1
ce-ce-n2 68.520 123.000 SOURCE3 2 0.0000
ce-ce-oh 69.180 116.890 SOURCE4 11 2.0380
cf-ce-cg 66.060 123.940 SOURCE4 21 1.4852
cf-ce-cy 60.530 137.740 SOURCE4 13 0.3952
cf-ce-h4 49.030 123.760 SOURCE4 5 1.0909
cf-ce-ha 50.180 118.290 SOURCE4 299 1.3038
cf-ce-n1 72.090 120.030 SOURCE4 6 1.9451
cf-ce-n 72.630 108.180 SOURCE4 54 0.5772
cf-ce-nh 69.450 121.520 SOURCE4 12 2.0106
cf-ce-oh 70.830 121.620 SOURCE4 12 0.5995
cg-ce-cg 65.510 118.510 SOURCE4 6 0.9614
cg-ce-ha 47.910 116.610 SOURCE4 12 0.3943
cg-ce-n1 69.540 119.500 SOURCE2 1 0.0000
cg-ce-n2 69.590 121.430 SOURCE4 6 0.8382
c -ce-ha 46.590 117.260 SOURCE3 11 2.7158
c -ce-n 66.170 118.730 SOURCE4 129 1.5548
c -ce-nh 67.880 115.220 SOURCE4 18 2.4886
c -ce-oh 68.230 117.920 SOURCE4 5 1.4580
c -ce-os 69.050 113.780 SOURCE4 21 1.8258
h4-ce-n1 52.650 116.360 SOURCE4 7 0.2182
h4-ce-n2 52.370 121.520 SOURCE4 105 1.2900
h4-ce-ne 49.720 115.810 SOURCE4 7 1.9836
ha-ce-n1 52.770 115.960 SOURCE3 2 same_as_ha-cf-n1
ha-ce-n2 52.850 119.510 SOURCE3 2 0.4623
ha-ce-ne 49.160 118.590 SOURCE3 5 1.1113
ha-ce-nh 50.580 114.990 SOURCE3 1 0.0000
ha-ce-p2 40.610 120.110 SOURCE3 1
ha-ce-pe 40.640 119.330 SOURCE3 6 0.8966
ha-ce-px 40.810 117.900 SOURCE3 6 0.1809
ha-ce-py 41.340 118.720 SOURCE3 3 0.3064
ha-ce-sx 52.960 115.450 SOURCE3 3 0.6640
ha-ce-sy 53.580 114.860 SOURCE3 3 0.4717
n2-ce-nh 71.550 124.860 SOURCE4 83 2.0415
n2-ce-os 74.520 118.130 SOURCE4 6 0.1367
n2-ce-ss 81.510 117.230 SOURCE4 6 2.0518
ne-ce-ne 68.070 123.870 SOURCE3 1 0.0000
ne-ce-nh 71.870 112.910 SOURCE4 12 1.1263
nf-ce-nh 73.250 118.130 SOURCE4 6 0.5842
pe-ce-pe 57.690 129.790 SOURCE3 1 0.0000
py-ce-py 64.070 108.060 SOURCE3 1 0.0000
sx-ce-sx 97.090 120.320 SOURCE3 1 0.0000
sy-ce-sy 98.050 119.970 SOURCE3 1 0.0000
c2-cf-c3 64.300 122.890 SOURCE3 7 same_as_c2-ce-c3
c2-cf-ca 65.160 123.080 SOURCE3 6 same_as_c2-ce-ca
c2-cf-cd 65.810 122.050 SOURCE4 23 1.7894
c2-cf-cf 65.730 123.080 SOURCE3 12 same_as_c2-ce-ce
c2-cf-ch 66.510 122.220 SOURCE3 3 same_as_c2-ce-cg
c2-cf-ha 49.560 121.100 SOURCE3 46 same_as_c2-ce-ha
c2-cf-n2 70.340 128.700 SOURCE3 1 same_as_c2-ce-n2
c2-cf-nf 69.730 118.320 SOURCE3 7 same_as_c2-ce-ne
c2-cf-p2 61.560 118.240 SOURCE3 1 same_as_c2-ce-p2
c2-cf-pf 61.300 118.760 SOURCE3 8 same_as_c2-ce-pe
c2-cf-px 60.970 119.720 SOURCE3 6 same_as_c2-ce-px
c2-cf-py 61.150 122.130 SOURCE3 5 same_as_c2-ce-py
c2-cf-sx 78.010 119.870 SOURCE3 5 same_as_c2-ce-sx
c2-cf-sy 78.410 120.350 SOURCE3 5 same_as_c2-ce-sy
c3-cf-ca 62.650 119.700 SOURCE4 51 1.2029
c3-cf-cd 63.300 118.280 SOURCE4 17 0.8680
c3-cf-ce 64.550 122.030 SOURCE4 102 1.9728
c3-cf-cf 63.520 118.010 SOURCE4 69 0.9443
c3-cf-n2 66.670 123.650 SOURCE4 5 1.9155
ca-cf-ca 64.500 115.530 SOURCE4 12 0.5692
ca-cf-cc 62.810 130.800 SOURCE4 12 1.2696
ca-cf-cd 64.490 116.650 SOURCE4 5 0.8685
ca-cf-ce 64.050 127.440 SOURCE4 186 1.8735
ca-cf-ha 47.060 115.210 SOURCE4 135 0.9402
ca-cf-n2 68.510 120.720 SOURCE3 1 same_as_ca-ce-n2
ca-cf-ne 67.710 122.810 SOURCE4 11 2.3913
ca-cf-oh 69.220 115.690 SOURCE4 6 0.8381
c -cf-c2 65.820 120.420 SOURCE3 13 same_as_c-ce-c2
c -cf-c3 62.670 119.470 SOURCE4 19 1.2665
c -cf-c 63.510 118.850 SOURCE3 1 same_as_c-ce-c
c -cf-cc 63.930 126.070 SOURCE3 1 0.0000
cc-cf-cf 64.530 126.040 SOURCE4 6 1.0648
c -cf-cd 64.140 117.760 SOURCE4 10 1.2451
c -cf-ce 64.260 126.410 SOURCE3 2 same_as_c-ce-cf
cc-cf-ha 50.290 114.810 SOURCE4 16 0.9788
cd-cf-ce 64.650 126.530 SOURCE4 49 2.0998
cd-cf-ha 47.360 115.570 SOURCE4 47 0.8973
cd-cf-n2 69.140 120.020 SOURCE4 17 2.4566
ce-cf-cf 65.420 124.330 SOURCE4 175 1.6942
ce-cf-ch 66.150 123.630 SOURCE4 20 1.3910
ce-cf-ha 50.240 117.980 SOURCE4 356 1.4772
ce-cf-n 72.320 108.630 SOURCE4 10 1.2271
ce-cf-oh 71.100 121.930 SOURCE4 12 1.6250
cf-cf-cf 64.550 118.740 SOURCE3 1 same_as_ce-ce-ce
cf-cf-h4 47.050 117.940 SOURCE4 9 0.8559
cf-cf-ha 47.500 115.900 SOURCE3 12 0.4670
cf-cf-n1 66.650 127.150 SOURCE3 2 2.1936
cf-cf-n2 69.760 118.660 SOURCE4 11 1.2238
c -cf-ha 46.590 117.260 SOURCE3 11 2.7158
ch-cf-ch 66.000 116.750 SOURCE3 1 same_as_cg-ce-cg
ch-cf-ha 47.950 116.400 SOURCE4 6 0.3381
ch-cf-n1 69.330 119.500 SOURCE2 1 same_as_cg-ce-n1
c -cf-n2 70.160 114.880 SOURCE4 5 1.3647
c -cf-n 66.600 116.790 SOURCE4 8 0.8255
c -cf-nh 65.940 122.760 SOURCE3 1 same_as_c-ce-nh
f -c -f 72.220 107.350 SOURCE2 2 0.2500
h4-cf-n2 52.210 122.140 SOURCE4 11 0.9297
h4-cf-ne 52.280 120.210 SOURCE4 6 0.8104
ha-cf-n1 52.480 115.960 SOURCE3 2 3.5425
ha-cf-n2 52.850 119.510 SOURCE3 2 same_as_ha-ce-n2
ha-cf-nf 49.160 118.590 SOURCE3 5 same_as_ha-ce-ne
ha-cf-nh 50.850 114.990 SOURCE3 1 same_as_ha-ce-nh
ha-cf-p2 40.610 120.110 SOURCE3 1 same_as_ha-ce-p2
ha-cf-pf 40.640 119.330 SOURCE3 6 same_as_ha-ce-pe
ha-cf-px 40.810 117.900 SOURCE3 6 same_as_ha-ce-px
ha-cf-py 41.340 118.720 SOURCE3 3 same_as_ha-ce-py
ha-cf-sx 52.960 115.450 SOURCE3 3 same_as_ha-ce-sx
ha-cf-sy 53.580 114.860 SOURCE3 3 same_as_ha-ce-sy
n2-cf-nh 71.540 125.890 SOURCE4 9 1.5587
nf-cf-nf 68.070 123.870 SOURCE3 1 same_as_ne-ce-ne
f -c -o 73.210 123.440 SOURCE3 1
pf-cf-pf 57.690 129.790 SOURCE3 1 same_as_pe-ce-pe
py-cf-py 64.070 108.060 SOURCE3 1 same_as_py-ce-py
f -c -s 80.250 124.000 SOURCE2 1 0.0000
sx-cf-sx 97.090 120.320 SOURCE3 1 same_as_sx-ce-sx
sy-cf-sy 98.050 119.970 SOURCE3 1 same_as_sy-ce-sy
c1-cg-ca 56.530 179.460 SOURCE4 17 0.3461
c1-cg-cc 56.970 178.600 SOURCE4 6 0.3822
c1-cg-ce 56.960 178.000 SOURCE4 6 0.4324
c1-cg-cg 58.180 179.660 SOURCE4 16 0.1241
c1-cg-ne 62.730 170.020 SOURCE3 4 1.1724
c1-cg-pe 56.730 173.290 SOURCE3 11 4.9305
ca-cg-ch 56.940 179.490 SOURCE4 5 0.3022
ca-cg-n1 58.930 179.420 SOURCE4 102 0.6923
c -cg-c1 56.190 179.140 SOURCE3 2 0.0000
cc-cg-n1 59.440 178.460 SOURCE4 24 0.7137
ce-cg-ch 57.380 177.980 SOURCE4 9 0.4223
ce-cg-n1 59.410 177.890 SOURCE4 45 1.1337
n1-cg-ne 65.040 174.070 SOURCE4 14 1.2208
h4-c -o 54.280 120.930 SOURCE4 129 0.5769
h5-c -n 52.390 112.190 SOURCE4 33 0.4220
h5-c -o 53.890 123.260 SOURCE4 38 0.4806
ha-c -ha 37.860 115.610 SOURCE3 4 0.0458
ha-c -i 36.710 110.580 SOURCE3 1 0.0000
ha-c -n 52.400 112.370 SOURCE3 4 0.6424
ha-c -o 54.270 121.940 SOURCE3 51 2.3235
ha-c -oh 53.970 111.820 SOURCE3 4 1.9375
ha-c -os 53.240 110.340 SOURCE3 8 1.9344
ha-c -s 56.030 119.560 SOURCE3 3 0.7586
c1-ch-ca 56.450 180.000 SOURCE3 2 same_as_c1-cg-ca
c1-ch-cf 56.900 178.320 SOURCE3 1 same_as_c1-cg-ce
c1-ch-ch 58.120 180.000 SOURCE3 2 same_as_c1-cg-cg
c1-ch-nf 62.730 170.020 SOURCE3 4 same_as_c1-cg-ne
c1-ch-pf 56.730 173.290 SOURCE3 11 same_as_c1-cg-pe
ca-ch-cg 56.900 179.740 SOURCE4 8 0.2890
ca-ch-n1 58.830 180.000 SOURCE3 1 same_as_ca-cg-n1
c -ch-c1 56.190 179.140 SOURCE3 2 same_as_c-cg-c1
cd-ch-n1 59.410 178.620 SOURCE4 26 0.2919
cf-ch-cg 57.400 177.900 SOURCE4 8 0.4883
cf-ch-n1 59.370 178.120 SOURCE4 22 1.5200
cg-ch-ch 58.680 179.670 SOURCE4 7 0.1439
n1-ch-nf 64.660 176.170 SOURCE2 3 same_as_n1-cg-ne
i -c -i 59.790 116.450 SOURCE3 1 0.0000
i -c -o 55.510 122.020 SOURCE3 4 1.2961
f -cl-f 50.000 87.500 SOURCE2 1 estimated_force_constant
n2-c -n2 71.830 110.310 SOURCE3 1
n2-c -o 73.020 122.500 SOURCE3 1
n4-c -n4 64.710 114.640 SOURCE3 1 0.0000
n4-c -o 69.580 118.830 SOURCE3 4 3.8516
nc-c -o 74.050 123.980 SOURCE4 66 0.9502
nd-c -o 73.720 121.760 SOURCE4 55 1.1138
ne-c -ne 73.220 110.310 SOURCE3 1 0.0000
ne-c -o 72.940 126.030 SOURCE4 39 0.9885
nf-c -nf 73.070 110.310 SOURCE3 1 same_as_ne-c-ne
nf-c -o 73.320 124.390 SOURCE3 3 same_as_ne-c-o
n -c -n 74.800 113.380 SOURCE4 635 1.4358
n -c -nc 72.690 117.050 SOURCE4 54 0.7020
n -c -nd 71.900 117.060 SOURCE4 23 0.9856
n -c -ne 74.440 110.370 SOURCE4 10 1.7492
n -c -o 75.830 122.030 SOURCE3 221 2.3565
n -c -oh 76.220 113.630 SOURCE4 5 1.1209
no-c -no 66.540 109.280 SOURCE3 1
no-c -o 67.950 125.360 SOURCE3 1
n -c -os 76.680 109.280 SOURCE4 318 0.8749
n -c -s 83.180 123.880 SOURCE3 5 1.2935
n -c -sh 83.030 112.610 SOURCE4 8 1.2601
n -c -ss 84.610 110.420 SOURCE4 59 1.5507
oh-c -oh 78.910 110.560 SOURCE3 2 0.5498
oh-c -s 84.340 123.440 SOURCE3 1 0.0000
o -c -o 78.170 130.380 SOURCE4 429 1.0315
o -c -oh 77.380 122.880 SOURCE3 33 2.1896
o -c -os 75.930 123.330 SOURCE4 1708 1.0632
o -c -p2 59.770 123.100 SOURCE3 1
o -c -p3 60.900 120.790 SOURCE3 1
o -c -p5 60.850 121.200 SOURCE4 8 1.2117
o -c -pe 59.440 123.020 SOURCE3 3 0.1404
o -c -pf 59.440 123.020 SOURCE3 3 same_as_o-c-pe
o -c -px 60.640 119.100 SOURCE3 1 0.0000
o -c -py 61.200 121.710 SOURCE4 5 0.3133
o -c -s4 77.510 121.150 SOURCE3 1
o -c -s6 78.060 119.450 SOURCE3 1
o -c -s 86.330 120.440 SOURCE3 2 0.0000
o -c -sh 81.240 121.410 SOURCE3 4 1.4052
os-c -os 76.450 111.380 SOURCE4 12 0.8309
o -c -ss 81.780 122.290 SOURCE3 7 1.9240
os-c -s 83.310 125.030 SOURCE4 18 0.9978
os-c -ss 83.910 113.630 SOURCE4 5 0.7367
o -c -sx 76.880 121.150 SOURCE3 5 3.6452
o -c -sy 78.310 119.320 SOURCE3 5 2.4495
p2-c -p2 58.960 113.750 SOURCE3 1
p3-c -p3 58.400 118.040 SOURCE3 1 0.0000
p3-c -py 67.140 90.080 SOURCE3 1 0.0000
p5-c -p5 57.080 123.760 SOURCE3 1
ca-cp-ca 67.250 118.330 SOURCE4 521 0.6228
ca-cp-cp 64.140 121.140 SOURCE4 979 1.4462
ca-cp-na 68.850 119.430 SOURCE4 21 0.6591
ca-cp-nb 69.270 121.650 SOURCE4 63 0.6564
cp-cp-cp 72.200 90.000 SOURCE3 4 0.0000
cp-cp-cq 62.640 124.480 SOURCE4 5 1.9038
cp-cp-nb 68.050 116.600 SOURCE4 88 1.1887
pe-c -pe 58.620 113.770 SOURCE3 1 0.0000
pf-c -pf 58.620 113.770 SOURCE3 1 same_as_pe-c-pe
nb-cp-nb 71.310 125.720 SOURCE4 5 0.6674
py-c -py 57.520 123.800 SOURCE3 1 0.0000
ca-cq-ca 67.000 118.240 SOURCE4 5 0.2181
ca-cq-cq 64.220 120.410 SOURCE4 12 1.4029
ca-cq-nb 69.270 121.650 SOURCE4 63 same as ca-cp-nb
cp-cq-cq 62.640 124.470 SOURCE4 5 1.0864
cq-cq-cq 72.200 90.000 SOURCE3 4 0.0000
cq-cq-nb 68.050 116.600 SOURCE4 88 same as cp-cp-nb
s4-c -s4 98.110 108.810 SOURCE3 1
s6-c -s6 95.130 115.750 SOURCE3 1
sh-c -sh 100.060 115.330 SOURCE3 1 0.0000
s -c -s 104.130 120.400 SOURCE3 2 1.2766
s -c -sh 99.770 122.760 SOURCE4 11 1.5734
s -c -ss 99.130 125.900 SOURCE3 1 0.0000
ss-c -ss 102.180 113.000 SOURCE3 1 0.0000
sx-c -sx 97.340 108.800 SOURCE3 1 0.0000
sy-c -sy 95.370 115.780 SOURCE3 1 0.0000
c2-cu-cx 58.560 148.210 SOURCE4 6 1.8305
c -cu-cu 94.970 62.600 SOURCE2 1 0.0000
cu-cu-cx 100.970 50.800 SOURCE2 1 0.0000
cu-cu-ha 46.110 147.730 SOURCE2 3 2.0950
cv-cv-cy 73.280 94.170 SOURCE3 2 0.0000
cv-cv-ha 47.300 133.700 SOURCE3 2 0.0000
cx-cv-cx 84.660 63.900 SOURCE2 1 0.0000
cy-cv-ha 42.890 132.140 SOURCE3 2 0.0000
c1-cx-cx 63.100 120.660 SOURCE4 9 0.9067
c2-cx-cx 62.330 120.540 SOURCE4 51 2.2377
c2-cx-h1 46.630 115.780 SOURCE4 8 0.2332
c2-cx-hc 46.770 115.100 SOURCE4 12 0.7463
c2-cx-os 67.140 116.170 SOURCE4 14 1.2782
c3-cx-c3 63.000 114.480 SOURCE4 46 1.9627
c3-cx-cx 61.820 120.060 SOURCE4 448 2.1467
c3-cx-h1 45.870 115.420 SOURCE4 89 1.1096
c3-cx-hc 46.120 114.160 SOURCE4 85 1.1118
c3-cx-n3 64.310 118.500 SOURCE4 17 2.4897
c3-cx-os 66.570 115.500 SOURCE4 161 1.3016
ca-cx-cx 61.860 122.180 SOURCE4 65 1.6898
ca-cx-h1 46.810 114.570 SOURCE4 7 0.6498
ca-cx-hc 47.050 113.410 SOURCE4 18 0.7843
ca-cx-oh 69.250 112.930 SOURCE3 1 0.0000
ca-cx-os 66.420 118.500 SOURCE4 6 0.7514
c -cx-c3 62.910 116.930 SOURCE4 18 1.8253
cc-cx-cx 63.040 118.970 SOURCE4 30 0.7725
cc-cx-hc 47.440 113.840 SOURCE4 15 0.6682
c -cx-cx 62.960 117.960 SOURCE4 147 1.8483
cd-cx-cx 62.450 120.460 SOURCE4 9 0.8796
c -cx-h1 46.270 117.250 SOURCE4 24 0.7935
c -cx-hc 46.420 116.530 SOURCE4 36 1.2830
cl-cx-cl 62.910 114.200 SOURCE2 1 0.0000
cl-cx-cx 60.790 120.100 SOURCE4 15 0.5917
cl-cx-h1 43.410 111.430 SOURCE3 1 0.0000
cl-cx-hc 42.580 115.800 SOURCE2 1 0.0000
c -cx-os 67.250 115.590 SOURCE4 36 0.8227
cu-cx-cu 91.530 54.600 SOURCE2 1 0.0000
cu-cx-cx 88.720 58.500 SOURCE4 7 0.1333
cu-cx-hc 45.490 118.090 SOURCE4 7 1.0126
cx-cx-cx 87.900 60.000 SOURCE4 681 0.6259
cx-cx-cy 67.540 100.530 SOURCE3 4 0.0000
cx-cx-f 64.530 117.930 SOURCE4 7 1.1613
cx-cx-h1 45.450 119.660 SOURCE3 12 0.4529
cx-cx-hc 45.790 117.920 SOURCE3 92 1.1927
cx-cx-hx 45.470 119.620 SOURCE4 9 0.1118
cx-cx-n3 91.170 59.590 SOURCE4 154 0.3104
cx-cx-na 62.940 125.850 SOURCE4 16 2.0385
cx-cx-nh 92.030 59.150 SOURCE4 116 0.6758
cx-cx-os 93.610 59.070 SOURCE4 306 0.5253
cy-cx-hc 43.980 125.430 SOURCE3 2 0.0000
f -cx-f 70.610 106.900 SOURCE2 2 1.4000
f -cx-h1 50.350 111.680 SOURCE3 1 0.0000
f -cx-hc 50.220 112.300 SOURCE2 1 0.0000
h1-cx-h1 38.380 115.450 SOURCE4 230 0.3302
h1-cx-n3 47.970 116.430 SOURCE4 173 1.4531
h1-cx-n 49.060 115.420 SOURCE4 12 1.0443
h1-cx-na 49.960 108.670 SOURCE4 8 1.6134
h1-cx-nh 48.500 116.320 SOURCE4 151 1.0310
h1-cx-os 50.010 115.170 SOURCE3 8 0.0226
h2-cx-h2 37.870 119.430 SOURCE3 1 0.0000
h2-cx-n2 47.550 117.180 SOURCE3 4 0.0000
hc-cx-hc 38.580 114.470 SOURCE3 19 0.3295
hc-cx-os 50.250 114.100 SOURCE2 1 0.0000
hx-cx-n4 47.620 114.470 SOURCE4 8 0.1059
n2-cx-n2 102.060 50.160 SOURCE3 1 0.0000
n -cx-oh 70.160 119.750 SOURCE3 2 0.0000
n -cx-os 92.710 65.980 SOURCE3 1 0.0000
oh-cx-oh 76.670 107.850 SOURCE3 1 0.0000
oh-cx-os 71.640 118.120 SOURCE3 4 1.3581
os-cx-os 70.900 115.840 SOURCE4 7 2.0760
c2-cy-cy 66.570 100.400 SOURCE2 1 0.0000
c3-cy-c3 63.190 111.580 SOURCE4 15 1.0060
c3-cy-cy 60.760 118.700 SOURCE4 293 1.8510
c3-cy-h1 46.160 111.770 SOURCE4 119 0.4412
c3-cy-hc 46.210 111.550 SOURCE3 5 0.6276
c3-cy-n3 65.280 112.920 SOURCE3 2 0.0000
c3-cy-n 68.320 104.050 SOURCE4 122 0.5745
c3-cy-os 66.990 111.960 SOURCE4 11 1.0668
c -cy-c3 61.780 116.720 SOURCE4 129 0.5236
cc-cy-cy 60.440 121.790 SOURCE4 6 0.2155
c -cy-cy 71.810 84.990 SOURCE4 263 0.6952
cd-cy-cy 60.650 120.880 SOURCE4 13 0.5333
ce-cy-h2 45.500 117.250 SOURCE4 17 0.5351
ce-cy-n 74.690 88.020 SOURCE4 14 0.1416
ce-cy-ss 74.010 121.330 SOURCE4 13 0.1599
c -cy-h1 45.890 113.100 SOURCE4 71 0.7655
c -cy-hc 45.750 113.850 SOURCE3 8 0.2067
cl-cy-cy 61.910 112.000 SOURCE3 2 0.0000
cl-cy-h1 44.060 106.590 SOURCE3 1 0.0000
cl-cy-hc 42.600 114.000 SOURCE2 1 0.0000
c -cy-n 64.320 117.390 SOURCE4 70 1.0742
c -cy-os 66.270 114.420 SOURCE4 6 1.2052
cv-cy-cy 71.460 86.670 SOURCE4 6 1.1600
cv-cy-hc 46.060 114.470 SOURCE4 7 0.4307
cx-cy-cy 66.080 101.230 SOURCE3 4 0.0000
cx-cy-hc 45.250 118.300 SOURCE2 3 5.7799
cy-cy-cy 70.160 87.610 SOURCE3 32 1.5407
cy-cy-f 64.550 112.870 SOURCE4 13 1.6772
cy-cy-h1 44.870 114.840 SOURCE3 20 2.5651
cy-cy-h2 44.510 116.770 SOURCE4 83 0.8683
cy-cy-hc 44.820 115.140 SOURCE3 114 0.8364
cy-cy-n3 73.470 87.580 SOURCE3 4 0.6135
cy-cy-n 65.220 112.130 SOURCE3 31 2.0700
cy-cy-na 63.370 119.700 SOURCE4 9 0.3333
cy-cy-oh 66.000 114.190 SOURCE3 4 0.0000
cy-cy-os 66.410 111.770 SOURCE4 18 2.1334
cy-cy-s6 74.590 117.460 SOURCE4 7 1.2423
cy-cy-ss 74.450 118.180 SOURCE4 55 0.9860
h1-cy-h1 39.010 109.720 SOURCE3 6 0.8087
h1-cy-n3 48.210 113.360 SOURCE3 6 1.4509
h1-cy-n 49.100 111.180 SOURCE4 141 0.5848
h1-cy-oh 50.890 111.490 SOURCE3 2 0.0000
h1-cy-os 50.530 110.940 SOURCE3 8 0.6522
h1-cy-s6 51.950 112.570 SOURCE4 5 1.2943
h2-cy-n 48.420 114.440 SOURCE4 88 0.7114
h2-cy-os 50.970 109.190 SOURCE4 6 0.4162
h2-cy-s6 53.300 106.850 SOURCE4 6 0.3975
h2-cy-ss 52.700 109.730 SOURCE4 92 0.7424
hc-cy-hc 39.240 109.040 SOURCE3 28 0.5962
n -cy-os 71.620 107.500 SOURCE4 9 2.3773
n -cy-s6 82.570 103.450 SOURCE4 6 0.7197
n -cy-ss 82.030 105.120 SOURCE4 69 0.3987
nh-cz-nh 72.970 120.170 SOURCE4 26 0.3964
br-n1-c1 51.100 180.000 HF/6-31G* 1
c1-n1-c1 64.910 179.920 HF/6-31G* 1
c1-n1-c2 60.250 177.730 HF/6-31G* 1
c1-n1-c3 54.830 180.000 HF/6-31G* 1
c1-n1-ca 56.970 179.990 HF/6-31G* 1
c1-n1-cl 53.870 179.950 HF/6-31G* 1
c1-n1-f 55.860 179.960 HF/6-31G* 1
c1-n1-hn 45.620 179.980 HF/6-31G* 1
c1-n1-i 46.230 179.950 HF/6-31G* 1
c1-n1-n1 66.890 180.000 HF/6-31G* 1
c1-n1-n2 65.700 171.560 HF/6-31G* 1
c1-n1-n3 60.690 175.590 HF/6-31G* 1
c1-n1-n4 59.680 179.690 HF/6-31G* 1
c1-n1-na 59.950 180.000 HF/6-31G* 1
c1-n1-nh 60.880 176.350 HF/6-31G* 1
c1-n1-o 62.620 179.950 HF/6-31G* 1
c1-n1-oh 62.880 174.310 HF/6-31G* 1
c1-n1-os 62.150 176.610 HF/6-31G* 1
c1-n1-p2 53.810 172.830 HF/6-31G* 1
c1-n1-p3 54.260 173.510 HF/6-31G* 1
c1-n1-p4 53.620 173.640 HF/6-31G* 1
c1-n1-p5 56.480 177.280 HF/6-31G* 1
c1-n1-s2 76.360 178.110 HF/6-31G* 1
c1-n1-s4 69.870 169.600 HF/6-31G* 1
c1-n1-s 67.470 179.990 HF/6-31G* 1
c1-n1-s6 78.230 175.920 HF/6-31G* 1
c1-n1-sh 70.520 174.250 HF/6-31G* 1
c1-n1-ss 70.160 176.060 HF/6-31G* 1
c2-n1-n1 61.580 180.000 HF/6-31G* 1
c2-n1-o 73.090 116.940 SOURCE3 2 0.0060
c2-n1-s 81.900 118.000 SOURCE3 2 0.0121
c3-n1-n1 56.300 180.000 HF/6-31G* 1
ca-n1-n1 58.540 180.000 HF/6-31G* 1
ce-n1-o 71.350 122.400 SOURCE3 1 same_as_cf-n1-o
ce-n1-s 82.090 117.340 SOURCE3 1 same_as_cf-n1-s
cf-n1-o 71.060 122.400 SOURCE3 1 0.0000
cf-n1-s 81.960 117.340 SOURCE3 1 0.0000
cl-n1-n1 55.230 179.940 HF/6-31G* 1
f -n1-n1 57.390 179.930 HF/6-31G* 1
hn-n1-n1 47.140 179.910 HF/6-31G* 1
i -n1-n1 47.260 179.940 HF/6-31G* 1
n1-n1-n1 68.970 179.970 HF/6-31G* 1
n1-n1-n2 67.650 171.570 HF/6-31G* 1
n1-n1-n3 62.490 175.090 HF/6-31G* 1
n1-n1-n4 61.310 179.910 HF/6-31G* 1
n1-n1-na 61.630 179.970 HF/6-31G* 1
n1-n1-nh 62.660 176.000 HF/6-31G* 1
n1-n1-o 64.430 179.940 HF/6-31G* 1
n1-n1-oh 64.780 173.770 HF/6-31G* 1
n1-n1-os 64.010 176.120 HF/6-31G* 1
n1-n1-p2 54.850 174.710 HF/6-31G* 1
n1-n1-p3 55.500 174.270 HF/6-31G* 1
n1-n1-s 69.160 180.000 SOURCE3 1 0.0000
n1-n1-sh 72.150 175.070 HF/6-31G* 1
n1-n1-ss 72.040 175.610 HF/6-31G* 1
o -n1-p2 66.900 116.050 SOURCE3 1 0.0000
p2-n1-s 80.340 119.930 SOURCE3 1 0.0000
br-n2-br 63.890 106.600 SOURCE3 1
br-n2-c2 59.130 112.400 SOURCE3 1 0.0000
br-n2-n2 61.080 110.420 SOURCE3 1 0.0000
br-n2-o 60.100 114.470 SOURCE3 1 0.0000
br-n2-p2 63.250 111.030 SOURCE3 1 0.0000
br-n2-s 78.980 115.780 SOURCE3 1 0.0000
c1-n2-c1 74.410 121.100 SOURCE3 1
c1-n2-c3 58.670 151.880 SOURCE3 4 15.8282
c1-n2-cl 59.530 118.800 SOURCE2 1 0.0000
c1-n2-hn 51.470 126.500 SOURCE2 3 7.6267
c1-n2-n2 76.750 113.400 SOURCE3 1
c1-n2-o 79.200 113.590 SOURCE3 1
c1-n2-p2 66.970 119.570 SOURCE3 1
c1-n2-s 88.340 117.670 SOURCE3 1
c2-n2-c2 70.760 118.180 SOURCE3 1
c2-n2-c3 66.130 115.300 SOURCE3 8 4.2940
c2-n2-ca 69.830 119.940 SOURCE3 1
c2-n2-cl 60.950 112.640 SOURCE3 1 0.0000
c2-n2-f 68.300 108.140 SOURCE3 1 0.0000
c2-n2-hn 52.630 110.330 SOURCE3 9 0.6498
c2-n2-i 51.860 114.740 SOURCE3 2 0.0139
c2-n2-n1 75.450 115.090 HF/6-31G* 1
c2-n2-n2 77.940 103.590 SOURCE3 2 0.0000
c2-n2-n3 71.340 118.140 SOURCE3 1
c2-n2-n4 62.390 112.220 SOURCE3 3 0.0406
c2-n2-n 70.160 117.980 SOURCE4 11 0.9019
c2-n2-na 70.350 117.580 SOURCE3 8 1.6671
c2-n2-nh 70.710 117.610 SOURCE3 6 3.2642
c2-n2-no 64.220 111.540 SOURCE3 1 0.0000
c2-n2-o 75.470 116.940 SOURCE3 1
c2-n2-oh 72.080 110.890 SOURCE4 22 1.2709
c2-n2-os 71.830 110.510 SOURCE4 13 0.7888
c2-n2-p2 67.180 116.000 SOURCE3 1
c2-n2-p3 61.270 119.300 SOURCE3 3 2.8489
c2-n2-p4 62.640 118.770 SOURCE3 1
c2-n2-s4 86.210 112.290 SOURCE3 1
c2-n2-s6 87.140 116.240 SOURCE3 1
c2-n2-s 86.900 118.000 SOURCE3 1
c2-n2-sh 79.840 115.480 SOURCE3 1 0.0000
c2-n2-ss 82.230 118.040 SOURCE3 4 2.2804
c3-n2-c3 63.760 110.700 SOURCE3 1
c3-n2-ca 65.970 114.950 SOURCE4 5 0.9744
c3-n2-ce 65.370 118.520 SOURCE4 113 1.6475
c3-n2-cf 65.320 118.690 SOURCE4 10 1.2155
c3-n2-hn 45.180 118.400 SOURCE3 1
c3-n2-n1 68.640 116.200 SOURCE4 12 0.5407
c3-n2-n2 69.290 111.180 SOURCE3 7 0.4349
c3-n2-nh 68.080 109.990 SOURCE3 1 0.0000
c3-n2-o 70.290 112.400 SOURCE2 1 0.0000
c3-n2-p2 64.870 114.210 SOURCE3 2 2.2772
c3-n2-s6 83.890 113.840 SOURCE3 1 0.0000
c3-n2-s 83.150 116.720 SOURCE3 1 0.0000
ca-n2-ca 71.790 112.200 SOURCE3 1
ca-n2-hn 50.010 120.000 SOURCE3 1
ca-n2-n2 74.000 113.530 SOURCE3 1
ca-n2-o 75.260 116.000 SOURCE2 1 0.0000
ca-n2-p2 66.400 118.110 SOURCE3 1
ca-n2-s 85.850 120.110 SOURCE3 1
c -n2-c2 66.220 120.970 SOURCE3 1
c -n2-c 62.710 123.800 SOURCE3 1
c -n2-ca 66.050 120.500 SOURCE3 1
cc-n2-cl 60.100 115.790 SOURCE3 1 same_as_cd-n2-cl
cc-n2-hn 52.300 111.140 SOURCE4 12 0.8109
cc-n2-na 72.990 108.920 SOURCE4 9 1.6245
cc-n2-nh 70.350 118.470 SOURCE4 6 1.7995
cd-n2-cl 60.110 115.790 SOURCE3 1 0.0000
cd-n2-hn 52.630 110.090 SOURCE4 8 0.6980
ce-n2-hn 52.730 111.120 SOURCE4 68 0.2440
ce-n2-n 70.330 118.090 SOURCE4 92 1.1048
ce-n2-nh 70.640 118.550 SOURCE4 52 1.1425
ce-n2-o 77.370 112.160 SOURCE3 1
ce-n2-oh 71.450 113.480 SOURCE4 36 1.7049
ce-n2-os 71.290 112.780 SOURCE4 33 0.8683
ce-n2-s 87.710 116.280 SOURCE3 1
cf-n2-hn 53.860 106.500 SOURCE3 1 same_as_ce-n2-hn
cf-n2-n 70.490 117.550 SOURCE4 9 0.7822
cf-n2-nh 70.490 119.080 SOURCE3 2 same_as_ce-n2-nh
cf-n2-o 77.370 112.160 SOURCE3 1 same_as_ce-n2-o
cf-n2-oh 72.610 109.870 SOURCE3 1 same_as_ce-n2-oh
cf-n2-os 70.950 113.870 SOURCE4 7 0.6449
cf-n2-s 87.710 116.280 SOURCE3 1 same_as_ce-n2-s
cl-n2-n1 63.750 108.700 SOURCE2 1 0.0000
cl-n2-n2 63.120 110.470 SOURCE3 1 0.0000
cl-n2-o 62.610 114.030 SOURCE3 1
cl-n2-p2 62.850 112.980 SOURCE3 1 0.0000
cl-n2-s 79.610 115.770 SOURCE3 1 0.0000
cx-n2-n2 90.460 64.920 SOURCE3 2 0.0000
f -n2-n2 68.290 114.600 SOURCE2 1 0.0000
f -n2-o 71.170 110.100 SOURCE2 1 0.0000
f -n2-p2 66.600 107.100 SOURCE3 1 0.0000
f -n2-s 84.970 110.730 SOURCE3 1 0.0000
hn-n2-hn 38.610 120.000 SOURCE3 1
hn-n2-n1 55.330 114.100 SOURCE2 1 0.0000
hn-n2-n2 55.840 105.010 SOURCE3 19 1.5183
hn-n2-ne 54.690 108.560 SOURCE3 29 5.5708
hn-n2-nf 54.690 108.560 SOURCE3 29 same_as_hn-n2-ne
hn-n2-o 57.610 107.370 SOURCE3 1 0.0000
hn-n2-p2 46.310 112.090 SOURCE3 18 4.0663
hn-n2-p4 43.060 111.330 SOURCE3 1 0.0000
hn-n2-p5 44.500 122.340 SOURCE3 1 0.0000
hn-n2-pe 48.420 111.410 SOURCE3 20 4.9895
hn-n2-pf 48.420 111.410 SOURCE3 20 same_as_hn-n2-pe
hn-n2-s2 61.190 115.800 SOURCE2 1 0.0000
hn-n2-s4 58.650 111.210 SOURCE3 1 0.0000
hn-n2-s 62.150 108.170 SOURCE3 1 0.0000
hn-n2-s6 60.520 112.590 SOURCE3 2 0.0000
i -n2-n2 53.710 111.790 SOURCE3 1 0.0000
i -n2-o 52.330 116.820 SOURCE3 1 0.0000
i -n2-p2 57.140 113.260 SOURCE3 1 0.0000
i -n2-s 71.310 116.850 SOURCE3 1 0.0000
n1-n2-n1 80.820 112.000 HF/6-31G* 1
n2-n2-n1 62.280 180.000 dac_for_azides 0
n2-n2-n2 78.200 109.490 SOURCE3 2 0.0000
n2-n2-n3 76.590 108.880 SOURCE3 1
n2-n2-n4 65.780 106.450 SOURCE3 1 0.0000
n2-n2-na 74.180 112.230 SOURCE3 1
n2-n2-nh 74.760 111.700 SOURCE3 5 0.3475
n2-n2-no 67.680 105.970 SOURCE3 1 0.0000
n2-n2-o 80.170 110.430 SOURCE3 1
n2-n2-oh 74.020 111.510 SOURCE3 1 0.0000
n2-n2-os 74.690 108.380 SOURCE3 1 0.0000
n2-n2-p2 71.160 109.150 SOURCE3 1
n2-n2-p3 64.580 113.050 SOURCE3 1 0.0000
n2-n2-p4 64.290 118.770 SOURCE3 1
n2-n2-p5 70.950 110.460 SOURCE3 1
n2-n2-s4 90.620 107.300 SOURCE3 1
n2-n2-s6 91.570 111.250 SOURCE3 1
n2-n2-s 90.160 115.910 SOURCE3 1
n2-n2-sh 83.540 111.100 SOURCE3 1 0.0000
n2-n2-ss 86.650 112.140 SOURCE3 1 0.0000
n3-n2-n3 72.950 115.070 SOURCE3 1
n3-n2-o 76.860 114.000 SOURCE2 1 0.0000
n3-n2-p2 68.490 115.340 SOURCE3 1
n3-n2-s 88.540 117.130 SOURCE3 1
n4-n2-n4 59.970 106.700 SOURCE3 1
n4-n2-o 64.860 112.200 SOURCE3 1 0.0000
n4-n2-p2 62.840 113.070 SOURCE3 1 0.0000
n4-n2-s 79.030 118.500 SOURCE3 1 0.0000
na-n2-na 73.470 107.000 SOURCE3 1
na-n2-o 75.740 113.090 SOURCE3 1 0.0000
na-n2-p2 66.830 119.160 SOURCE3 1 0.0000
na-n2-s 87.260 118.260 SOURCE3 1 0.0000
ne-n2-nh 74.080 113.250 SOURCE4 11 0.7711
ne-n2-o 79.970 110.310 SOURCE3 1
ne-n2-s 89.910 116.220 SOURCE3 1
nf-n2-nh 74.690 111.380 SOURCE3 1 same_as_ne-n2-nh
nf-n2-o 79.970 110.310 SOURCE3 1 same_as_ne-n2-o
nf-n2-s 89.910 116.220 SOURCE3 1 same_as_ne-n2-s
nh-n2-nh 69.670 121.200 SOURCE3 1
nh-n2-o 76.020 113.600 SOURCE4 13 1.0945
nh-n2-p2 67.100 118.830 SOURCE3 2 0.1024
nh-n2-s 88.040 116.900 SOURCE3 2 0.2276
n -n2-n2 75.480 108.180 SOURCE4 8 0.3496
n -n2-o 74.990 115.100 SOURCE4 31 0.2796
no-n2-no 62.810 103.700 SOURCE3 1
no-n2-o 70.400 100.760 SOURCE3 1 0.0000
no-n2-p2 64.250 111.950 SOURCE3 1 0.0000
n -n2-p2 67.320 117.300 SOURCE3 1 0.0000
n -n2-s 88.140 115.740 SOURCE3 1 0.0000
oh-n2-oh 74.840 101.700 SOURCE3 1
oh-n2-p2 67.990 115.110 SOURCE3 1 0.0000
oh-n2-s 87.990 116.080 SOURCE3 1 0.0000
o -n2-o 81.020 115.370 SOURCE3 1
o -n2-oh 75.560 112.150 SOURCE2 2 1.4500
o -n2-os 75.730 110.350 SOURCE3 2 0.0042
o -n2-p2 70.040 116.080 SOURCE3 1
o -n2-p3 65.080 113.430 SOURCE3 1 0.0000
o -n2-p4 67.340 110.610 SOURCE3 1
o -n2-p5 72.480 109.110 SOURCE3 1
o -n2-pe 67.310 134.560 SOURCE3 1
o -n2-pf 67.310 134.560 SOURCE3 1 same_as_o-n2-pe
o -n2-s4 91.280 108.910 SOURCE3 1
o -n2-s6 93.100 111.340 SOURCE3 1
o -n2-s 91.240 117.180 SOURCE3 1
o -n2-sh 82.970 114.980 SOURCE3 1 0.0000
os-n2-os 71.250 110.290 SOURCE3 1
os-n2-p2 69.290 110.200 SOURCE3 1 0.0000
o -n2-ss 86.560 115.340 SOURCE3 1 0.0000
os-n2-s 89.190 112.230 SOURCE3 1 0.0000
p2-n2-p2 66.870 116.800 SOURCE3 1
p2-n2-p3 61.450 124.480 SOURCE3 1 0.0000
p2-n2-p4 61.350 128.370 SOURCE3 1
p2-n2-p5 65.160 123.470 SOURCE3 1
p2-n2-s4 86.260 112.100 SOURCE3 1
p2-n2-s6 86.440 115.700 SOURCE3 1
p2-n2-s 85.910 117.840 SOURCE3 1
p2-n2-sh 80.450 118.450 SOURCE3 1 0.0000
p2-n2-ss 82.010 120.430 SOURCE3 1 0.0000
p3-n2-p3 59.930 120.400 SOURCE3 1
p3-n2-s 80.080 120.860 SOURCE3 1 0.0000
p4-n2-s 77.830 131.840 SOURCE3 1
p5-n2-p5 66.060 120.600 SOURCE3 1
p5-n2-s 85.340 119.890 SOURCE3 1
pe-n2-s 88.590 115.730 SOURCE3 1
pf-n2-s 88.590 115.730 SOURCE3 1 same_as_pe-n2-s
s4-n2-s4 105.720 119.180 SOURCE3 1
s4-n2-s6 107.600 119.180 SOURCE3 1
s6-n2-s6 109.720 119.180 SOURCE3 1
sh-n2-sh 96.030 123.930 SOURCE3 1
sh-n2-ss 98.240 123.930 SOURCE3 1
s -n2-s 109.670 120.880 SOURCE3 1
s -n2-s4 110.840 113.000 SOURCE3 1
s -n2-s6 109.880 119.610 SOURCE3 1
s -n2-sh 101.850 122.050 SOURCE3 1 0.0000
s -n2-ss 106.640 118.190 SOURCE3 1 0.0000
ss-n2-ss 100.790 123.930 SOURCE3 1
br-n3-br 66.540 107.150 SOURCE3 1 0.0000
br-n3-c3 62.700 106.930 SOURCE3 2 0.0000
c1-n3-c1 64.090 123.340 SOURCE3 1
c1-n3-f 68.220 104.700 SOURCE2 1 0.0000
c1-n3-hn 47.740 118.310 SOURCE3 1
c1-n3-o 70.010 116.630 SOURCE3 1
c2-n3-c2 66.220 124.680 SOURCE3 1
c2-n3-hn 49.110 119.380 SOURCE3 1
c3-n3-c3 64.010 110.900 SOURCE3 40 2.3048
c3-n3-cl 62.170 107.230 SOURCE3 3 0.3673
c3-n3-cx 62.450 116.320 SOURCE4 24 0.5119
c3-n3-cy 61.690 118.260 SOURCE4 14 0.8788
c3-n3-f 66.810 103.130 SOURCE3 2 0.0000
c3-n3-hn 47.130 109.920 SOURCE3 120 2.2590
c3-n3-i 56.980 108.480 SOURCE3 2 0.0000
c3-n3-n2 66.230 118.750 SOURCE2 2 2.6500
c3-n3-n3 66.760 108.150 SOURCE3 15 1.3999
c3-n3-n4 67.180 109.650 SOURCE3 3 0.1146
c3-n3-n 66.670 111.750 SOURCE4 50 1.6777
c3-n3-nh 66.370 111.890 SOURCE4 21 1.3006
c3-n3-no 66.020 111.270 SOURCE3 1 0.0000
c3-n3-o 68.680 113.310 SOURCE3 5 8.9081
c3-n3-oh 69.070 106.140 SOURCE4 14 1.1040
c3-n3-os 68.480 104.950 SOURCE4 9 0.9687
c3-n3-p3 59.890 121.930 SOURCE3 3 5.6009
c3-n3-p5 62.050 119.810 SOURCE4 58 1.8367
c3-n3-s4 77.770 112.910 SOURCE3 3 0.8983
c3-n3-s6 80.590 116.570 SOURCE4 73 1.8772
c3-n3-s 77.780 110.020 SOURCE3 1 0.0000
c3-n3-sh 78.550 112.700 SOURCE3 1 0.0000
c3-n3-ss 77.950 116.010 SOURCE3 3 1.1944
c3-n3-sy 79.010 115.270 SOURCE4 108 1.7647
cl-n3-cl 61.850 108.280 SOURCE3 1 0.0000
cl-n3-hn 42.590 104.390 SOURCE3 2 0.0000
cl-n3-n3 63.750 107.650 SOURCE3 1 0.0000
cx-n3-cx 86.390 60.710 SOURCE4 57 0.2359
cx-n3-hn 47.150 109.570 SOURCE4 26 0.7439
cx-n3-p5 62.150 119.320 SOURCE4 71 1.1948
cx-n3-py 60.630 121.750 SOURCE4 10 1.0295
cy-n3-cy 70.040 90.870 SOURCE4 10 0.5777
cy-n3-hn 46.250 112.120 SOURCE4 9 1.9058
f -n3-f 67.710 102.220 SOURCE2 4 0.7562
f -n3-hn 50.780 99.800 SOURCE2 1 0.0000
hn-n3-hn 41.300 107.130 SOURCE3 44 1.9687
hn-n3-i 35.430 109.980 SOURCE3 2 0.0000
hn-n3-n1 52.050 110.170 HF/6-31G* 1
hn-n3-n2 51.400 115.940 SOURCE3 1
hn-n3-n3 50.160 103.980 SOURCE3 18 1.8593
hn-n3-n4 50.870 106.400 SOURCE3 5 0.5863
hn-n3-n 51.020 106.570 SOURCE3 6 1.0767
hn-n3-na 50.320 107.890 SOURCE3 1
hn-n3-nh 50.440 107.390 SOURCE3 11 1.6294
hn-n3-no 50.250 104.780 SOURCE3 3 1.1126
hn-n3-o 53.140 113.320 SOURCE3 3 4.3945
hn-n3-oh 53.080 101.110 SOURCE3 4 0.9921
hn-n3-os 51.670 100.920 SOURCE3 6 0.7295
hn-n3-p2 42.850 120.260 SOURCE3 1
hn-n3-p3 41.820 116.890 SOURCE3 9 3.8816
hn-n3-p4 43.440 113.050 SOURCE3 2 0.0000
hn-n3-p5 44.280 113.680 SOURCE3 6 2.1781
hn-n3-s4 53.750 108.930 SOURCE3 7 1.7819
hn-n3-s 52.560 109.470 SOURCE3 1
hn-n3-s6 58.300 109.330 SOURCE4 86 0.9610
hn-n3-sh 54.580 108.670 SOURCE3 3 2.5025
hn-n3-ss 54.880 109.850 SOURCE3 5 2.3215
hn-n3-sy 55.880 109.490 SOURCE4 278 0.7897
i -n3-i 60.040 111.270 SOURCE3 1 0.0000
n1-n3-n1 72.400 113.210 HF/6-31G* 1
n2-n3-n2 71.820 118.730 SOURCE3 1
n2-n3-o 74.130 114.910 SOURCE3 1
n3-n3-n3 69.570 105.710 SOURCE3 3 0.3561
n4-n3-n4 69.040 113.480 SOURCE3 1 0.0000
n4-n3-nh 70.910 107.140 SOURCE3 1
na-n3-na 69.210 112.000 SOURCE3 1
nh-n3-nh 70.750 107.150 SOURCE3 1 0.0000
n -n3-n 70.250 110.550 SOURCE3 1 0.0000
no-n3-no 67.040 115.260 SOURCE3 1 0.0000
oh-n3-oh 72.790 107.180 SOURCE3 1 0.0000
o -n3-o 71.890 126.140 SOURCE3 1
o -n3-p2 66.640 117.020 SOURCE3 1
o -n3-p4 65.880 116.650 SOURCE3 1
o -n3-s4 81.710 114.090 SOURCE3 1
o -n3-s6 87.090 113.800 SOURCE3 1
o -n3-s 78.520 119.810 SOURCE3 1
os-n3-os 70.790 106.520 SOURCE3 1 0.0000
p2-n3-p2 60.890 130.130 SOURCE3 1
p3-n3-p3 61.530 118.740 SOURCE3 3 3.3755
p4-n3-p4 63.370 116.350 SOURCE3 1
p5-n3-p5 63.830 119.420 SOURCE3 1 0.0000
s4-n3-s4 96.310 120.020 SOURCE3 1 0.0000
s4-n3-s6 99.300 120.950 SOURCE3 1
s6-n3-s6 101.380 126.130 SOURCE3 1 0.0000
sh-n3-sh 98.100 118.630 SOURCE3 1 0.0000
sh-n3-ss 98.150 119.670 SOURCE3 1
s -n3-s 90.470 131.360 SOURCE3 1 0.0000
ss-n3-ss 98.680 119.570 SOURCE3 1 0.0000
br-n4-br 65.140 114.820 SOURCE3 1 0.0000
br-n4-hn 41.380 108.440 SOURCE3 7 0.5630
c1-n4-c1 65.530 113.870 SOURCE3 1 0.0000
c1-n4-hn 48.620 110.190 SOURCE3 7 1.0847
c2-n4-c2 63.010 112.580 SOURCE3 1 0.0000
c2-n4-c3 63.100 110.960 SOURCE4 13 2.4632
c2-n4-hn 46.430 111.360 SOURCE3 13 1.2672
c3-n4-c3 62.840 110.640 SOURCE3 13 1.3060
c3-n4-ca 63.610 110.400 SOURCE4 46 1.4643
c3-n4-cc 62.840 111.090 SOURCE4 7 0.7065
c3-n4-cl 62.270 108.040 SOURCE3 3 0.0000
c3-n4-hn 46.190 110.110 SOURCE3 100 1.3136
c3-n4-n3 66.730 108.720 SOURCE3 2 0.0000
c3-n4-n4 63.720 114.070 SOURCE3 4 0.0000
c3-n4-n 66.200 109.260 SOURCE4 7 1.9859
c3-n4-nh 64.760 111.730 SOURCE3 1 0.0000
c3-n4-no 65.250 109.080 SOURCE3 1 0.0000
c3-n4-o 67.250 111.660 SOURCE3 1 0.0000
c3-n4-oh 65.900 113.730 SOURCE3 1 0.0000
c3-n4-os 67.380 107.420 SOURCE3 3 3.5920
c3-n4-p2 56.830 112.520 SOURCE3 1 0.0000
c3-n4-p3 58.790 110.730 SOURCE3 3 2.1084
c3-n4-p5 59.350 113.220 SOURCE3 3 0.4021
c3-n4-s4 72.410 108.230 SOURCE3 3 0.4195
c3-n4-s6 73.090 111.560 SOURCE3 3 1.8851
c3-n4-s 74.940 113.550 SOURCE3 1 0.0000
c3-n4-sh 74.840 115.810 SOURCE3 1 0.0000
c3-n4-ss 75.510 113.680 SOURCE3 3 1.1405
ca-n4-ca 63.210 114.480 SOURCE3 1 0.0000
ca-n4-hn 47.540 108.520 SOURCE3 5 1.1693
c -n4-c 61.500 108.610 SOURCE3 1 0.0000
c -n4-hn 44.680 110.860 SOURCE3 10 1.0073
cl-n4-cl 60.960 114.910 SOURCE3 1 0.0000
cl-n4-hn 42.500 108.870 SOURCE3 7 0.7719
f -n4-f 70.470 109.050 SOURCE3 1 0.0000
f -n4-hn 51.670 108.390 SOURCE3 4 0.0000
hn-n4-hn 40.520 108.110 SOURCE3 208 1.4126
hn-n4-i 36.440 108.720 SOURCE3 7 1.2717
hn-n4-n1 51.790 109.390 HF/6-31G* 1
hn-n4-n2 42.290 109.680 SOURCE3 19 0.6266
hn-n4-n3 49.850 110.400 SOURCE3 11 0.7307
hn-n4-n4 48.090 108.660 SOURCE3 18 1.2967
hn-n4-n 49.590 109.080 SOURCE3 13 1.6047
hn-n4-na 49.430 109.380 SOURCE3 25 1.0758
hn-n4-nh 48.360 109.920 SOURCE3 12 0.7304
hn-n4-no 49.190 104.380 SOURCE3 2 0.0000
hn-n4-o 52.090 109.260 SOURCE3 6 2.1203
hn-n4-oh 51.120 108.090 SOURCE3 6 1.6728
hn-n4-os 50.150 109.390 SOURCE3 10 1.4403
hn-n4-p2 37.700 110.500 SOURCE3 25 1.0664
hn-n4-p3 39.300 109.890 SOURCE3 10 2.3870
hn-n4-p4 37.650 111.330 SOURCE3 3 0.0000
hn-n4-p5 40.530 110.000 SOURCE3 10 1.0282
hn-n4-py 37.420 117.890 SOURCE3 8 0.0000
hn-n4-s4 46.920 110.100 SOURCE3 6 0.8471
hn-n4-s 51.970 106.890 SOURCE3 6 1.0775
hn-n4-s6 48.900 108.940 SOURCE3 10 0.5715
hn-n4-sh 52.260 108.560 SOURCE3 6 0.8535
hn-n4-ss 52.080 109.170 SOURCE3 10 0.8455
i -n4-i 58.990 118.490 SOURCE3 1 0.0000
n1-n4-n1 72.690 110.670 HF/6-31G* 1
n2-n4-n2 59.430 108.640 SOURCE3 1 0.0000
n3-n4-n3 69.790 111.070 SOURCE3 1 0.0000
n4-n4-n4 65.210 115.490 SOURCE3 1 0.0000
na-n4-na 66.270 119.600 SOURCE3 1 0.0000
nh-n4-nh 67.830 109.380 SOURCE3 1 0.0000
n -n4-n 66.680 118.620 SOURCE3 1 0.0000
oh-n4-oh 72.250 108.190 SOURCE3 1 0.0000
o -n4-o 70.280 120.970 SOURCE3 1 0.0000
os-n4-os 72.460 104.400 SOURCE3 1 0.0000
p2-n4-p2 55.970 113.910 SOURCE3 2 0.0000
p3-n4-p3 56.000 121.380 SOURCE3 1 0.0000
p5-n4-p5 61.270 107.020 SOURCE3 1 0.0000
py-n4-py 73.000 69.790 SOURCE3 2 0.0000
s4-n4-s4 87.700 115.430 SOURCE3 1
s6-n4-s6 92.770 109.510 SOURCE3 1 0.0000
sh-n4-sh 96.690 112.590 SOURCE3 1 0.0000
s -n4-s 90.880 124.550 SOURCE3 1 0.0000
ss-n4-ss 98.130 109.200 SOURCE3 1 0.0000
br-na-br 60.550 123.000 SOURCE3 1
br-na-c2 63.610 100.480 SOURCE3 2 1.0536
br-na-ca 57.150 124.810 SOURCE3 1
br-na-cc 57.160 124.620 SOURCE3 3 0.5348
br-na-cd 57.160 124.620 SOURCE3 3 same_as_br-na-cc
br-na-nc 59.860 119.420 SOURCE3 4 1.6703
br-na-nd 59.860 119.420 SOURCE3 4 same_as_br-na-nc
br-na-os 63.920 104.990 SOURCE3 1 0.0000
br-na-p2 59.980 121.010 SOURCE3 1
br-na-pc 60.360 120.260 SOURCE3 3 2.1456
br-na-pd 60.360 120.260 SOURCE3 3 same_as_br-na-pc
br-na-ss 79.050 112.280 SOURCE3 1 0.0000
c1-na-c1 67.200 117.200 SOURCE3 1
c1-na-c2 64.320 125.200 SOURCE3 1
c1-na-ca 66.540 120.570 SOURCE3 1
c1-na-cc 65.820 121.350 SOURCE3 6 0.6517
c1-na-cd 65.820 121.350 SOURCE3 6 0.6517
c1-na-nc 68.270 120.240 SOURCE3 4 1.6849
c1-na-nd 68.270 120.240 SOURCE3 4 same_as_c1-na-nc
c1-na-os 70.240 106.960 SOURCE3 2 0.0000
c1-na-p2 60.440 122.250 SOURCE3 1
c1-na-pc 61.100 121.480 SOURCE3 3 2.1681
c1-na-pd 61.100 121.480 SOURCE3 3 same_as_c1-na-pc
c1-na-ss 78.330 118.300 SOURCE3 1 0.0000
c2-na-c2 67.800 110.370 SOURCE3 6 0.5121
c2-na-c3 64.230 117.200 SOURCE3 2 0.0000
c2-na-ca 64.550 125.330 SOURCE4 7 0.5648
c2-na-cc 63.980 125.750 SOURCE3 10 1.5856
c2-na-cd 63.980 125.750 SOURCE3 10 1.5856
c2-na-cl 63.280 101.010 SOURCE3 2 1.5799
c2-na-f 68.640 103.110 SOURCE3 1 0.0000
c2-na-hn 47.620 119.280 SOURCE3 14 6.6027
c2-na-i 58.980 106.740 SOURCE3 1 0.0000
c2-na-n1 66.270 124.810 HF/6-31G* 1
c2-na-n2 65.800 125.000 SOURCE3 1
c2-na-n3 64.640 124.800 SOURCE3 1
c2-na-n4 65.190 121.320 SOURCE3 1
c2-na-n 65.630 124.700 SOURCE3 1
c2-na-na 65.140 124.600 SOURCE3 1
c2-na-nc 67.270 121.140 SOURCE4 5 1.0225
c2-na-nd 67.600 119.950 SOURCE3 4 same_as_c2-na-nc
c2-na-nh 65.040 124.980 SOURCE3 1
c2-na-no 64.340 124.200 SOURCE3 1
c2-na-o 68.210 125.900 SOURCE3 1
c2-na-oh 65.800 123.900 SOURCE3 1
c2-na-os 68.530 110.330 SOURCE3 4 3.2172
c2-na-p2 60.200 122.140 SOURCE3 1
c2-na-p3 58.910 126.100 SOURCE3 1
c2-na-p4 64.460 125.000 SOURCE3 1
c2-na-p5 60.390 125.100 SOURCE3 1
c2-na-pc 60.800 121.560 SOURCE3 3 1.6252
c2-na-pd 60.800 121.560 SOURCE3 3 same_as_c2-na-pc
c2-na-s4 73.870 124.900 SOURCE3 1
c2-na-s6 76.240 124.400 SOURCE3 1
c2-na-s 74.540 125.800 SOURCE3 1
c2-na-sh 76.230 125.100 SOURCE3 1
c2-na-ss 78.900 115.530 SOURCE3 5 1.4036
c3-na-c3 60.720 125.590 SOURCE3 1 0.0000
c3-na-ca 63.150 124.360 SOURCE3 5 4.2557
c3-na-cc 62.560 125.090 SOURCE3 18 1.2138
c3-na-cd 62.560 125.090 SOURCE3 18 1.2138
c3-na-cp 63.760 119.460 SOURCE4 7 0.4108
c3-na-n2 65.480 120.050 SOURCE4 5 0.8795
c3-na-n 67.370 112.680 SOURCE4 12 0.5122
c3-na-nc 65.740 120.460 SOURCE3 8 2.1625
c3-na-nd 65.740 120.460 SOURCE3 8 2.1625
c3-na-os 68.910 104.390 SOURCE3 3 1.2017
c3-na-p2 59.290 123.120 SOURCE3 1
c3-na-pc 59.960 122.110 SOURCE3 3 2.8504
c3-na-pd 59.960 122.110 SOURCE3 3 same_as_c3-na-pc
c3-na-sh 80.220 110.280 SOURCE3 1
c3-na-ss 79.610 110.870 SOURCE3 3 0.8260
ca-na-ca 66.980 120.090 SOURCE4 321 1.7366
ca-na-cc 68.460 113.150 SOURCE3 18 9.8644
ca-na-cd 68.460 113.150 SOURCE3 18 9.8644
ca-na-cl 57.170 124.790 SOURCE3 1
ca-na-cp 65.880 120.960 SOURCE4 20 1.2820
ca-na-cx 63.070 124.090 SOURCE4 12 1.8167
ca-na-f 65.510 116.400 SOURCE3 1
ca-na-hn 47.630 125.590 SOURCE4 437 1.1893
ca-na-i 55.210 121.620 SOURCE3 1
ca-na-n2 68.210 119.850 SOURCE4 6 1.2043
ca-na-n4 66.370 120.190 SOURCE3 1
ca-na-n 67.340 122.000 SOURCE3 1
ca-na-na 66.290 123.760 SOURCE3 1
ca-na-nb 68.180 122.160 SOURCE4 7 0.8543
ca-na-nc 69.270 117.850 SOURCE3 6 3.6536
ca-na-nd 69.270 117.850 SOURCE3 6 same_as_ca-na-nc
ca-na-nh 66.140 124.330 SOURCE4 7 1.3855
ca-na-o 71.140 119.990 SOURCE4 51 1.2671
ca-na-oh 66.690 124.080 SOURCE3 1
ca-na-os 69.700 109.460 SOURCE3 1 0.0000
ca-na-p2 59.660 125.850 SOURCE3 1
ca-na-p3 59.650 124.380 SOURCE3 1
ca-na-p4 65.120 124.970 SOURCE3 1
ca-na-p5 61.240 123.300 SOURCE3 1
ca-na-pc 61.050 122.130 SOURCE3 3 2.2393
ca-na-pd 61.050 122.130 SOURCE3 3 same_as_ca-na-pc
ca-na-py 57.370 140.880 SOURCE3 2 0.0000
ca-na-s4 76.640 117.230 SOURCE3 1
ca-na-s6 77.900 120.690 SOURCE3 1
ca-na-s 75.010 125.640 SOURCE3 1
ca-na-sh 76.630 125.440 SOURCE3 1
ca-na-ss 74.880 129.910 SOURCE4 8 0.1449
cc-na-cc 68.940 109.900 SOURCE3 109 1.5547
cc-na-cd 63.880 128.010 SOURCE3 1 0.0000
cc-na-ce 63.050 126.610 SOURCE4 8 0.5158
cc-na-cl 57.100 124.610 SOURCE3 3 0.5208
cc-na-f 64.600 118.030 SOURCE3 4 0.3081
cc-na-hn 46.990 125.660 SOURCE4 549 1.5224
cc-na-i 54.340 125.700 SOURCE3 6 0.7821
cc-na-n2 66.830 122.960 SOURCE3 15 0.9350
cc-na-n4 65.900 120.310 SOURCE3 10 3.4394
cc-na-n 66.520 123.190 SOURCE3 13 0.3010
cc-na-na 65.910 123.430 SOURCE3 23 0.2088
cc-na-nc 70.180 113.020 SOURCE3 38 2.2867
cc-na-nd 66.370 126.350 SOURCE4 94 1.1249
cc-na-nh 66.230 122.250 SOURCE3 19 0.2010
cc-na-no 65.400 121.780 SOURCE3 9 0.3521
cc-na-o 69.010 125.210 SOURCE3 10 0.0124
cc-na-oh 66.670 122.380 SOURCE3 10 0.1570
cc-na-os 67.340 115.740 SOURCE3 41 5.4093
cc-na-p2 59.490 125.860 SOURCE3 14 2.2993
cc-na-p3 59.280 125.250 SOURCE3 8 0.1998
cc-na-p4 64.080 127.730 SOURCE3 7 3.6077
cc-na-p5 60.690 124.700 SOURCE3 13 1.4225
cc-na-s4 75.240 121.030 SOURCE3 10 0.5589
cc-na-s6 77.180 122.190 SOURCE3 10 0.9634
cc-na-s 74.800 125.660 SOURCE3 8 0.1880
cc-na-sh 76.830 123.960 SOURCE3 10 0.3424
cc-na-ss 76.340 124.220 SOURCE4 8 0.1585
cd-na-cd 68.940 109.900 SOURCE3 109 1.5547
cd-na-cl 57.100 124.610 SOURCE3 3 same_as_cc-na-cl
cd-na-f 64.600 118.030 SOURCE3 4 0.3081
cd-na-hn 47.070 125.220 SOURCE4 312 1.1426
cd-na-i 54.340 125.700 SOURCE3 6 0.7821
cd-na-n2 66.830 122.960 SOURCE3 15 0.9350
cd-na-n4 65.900 120.310 SOURCE3 10 3.4394
cd-na-n 66.520 123.190 SOURCE3 13 0.3010
cd-na-na 65.910 123.430 SOURCE3 23 0.2088
cd-na-nc 66.510 125.820 SOURCE4 30 1.6776
cd-na-nd 70.180 113.020 SOURCE3 38 2.2867
cd-na-nh 66.230 122.250 SOURCE3 19 0.2010
cd-na-no 65.400 121.780 SOURCE3 9 0.3521
cd-na-o 69.010 125.210 SOURCE3 10 0.0124
cd-na-oh 66.670 122.380 SOURCE3 10 0.1570
cd-na-os 65.210 123.420 SOURCE4 7 2.3824
cd-na-p2 59.490 125.860 SOURCE3 14 2.2993
cd-na-p3 59.280 125.250 SOURCE3 8 0.1998
cd-na-p4 64.080 127.730 SOURCE3 7 same_as_cc-na-p4
cd-na-p5 60.690 124.700 SOURCE3 13 1.4225
cd-na-s4 75.240 121.030 SOURCE3 10 0.5589
cd-na-s6 77.180 122.190 SOURCE3 10 0.9634
cd-na-s 74.800 125.660 SOURCE3 8 0.1880
cd-na-sh 76.830 123.960 SOURCE3 10 0.3424
cd-na-ss 77.930 119.180 SOURCE3 36 5.0538
cl-na-cl 56.330 122.800 SOURCE3 1
cl-na-nc 59.890 119.360 SOURCE3 4 1.7128
cl-na-nd 59.890 119.360 SOURCE3 4 same_as_cl-na-nc
cl-na-os 63.040 106.580 SOURCE3 1 0.0000
cl-na-p2 58.340 121.290 SOURCE3 1
cl-na-pc 58.780 120.510 SOURCE3 3 2.1985
cl-na-pd 58.780 120.510 SOURCE3 3 same_as_cl-na-pc
cl-na-ss 77.180 111.910 SOURCE3 1 0.0000
f -na-f 62.220 120.200 SOURCE3 1
f -na-nc 66.640 118.050 SOURCE3 4 1.7931
f -na-nd 66.640 118.050 SOURCE3 4 same_as_f-na-nc
f -na-os 69.150 103.860 SOURCE3 1 0.0000
f -na-p2 59.680 119.950 SOURCE3 1
f -na-pc 60.340 119.100 SOURCE3 3 2.3967
f -na-pd 60.340 119.100 SOURCE3 3 same_as_f-na-pc
f -na-ss 80.160 108.010 SOURCE3 1 0.0000
hn-na-hn 39.830 116.800 SOURCE3 1
hn-na-n 50.900 111.260 SOURCE4 5 1.1280
hn-na-nc 50.000 119.610 SOURCE3 16 1.8079
hn-na-nd 50.000 119.610 SOURCE3 16 1.8079
hn-na-os 51.440 101.410 SOURCE3 7 3.0814
hn-na-p2 40.320 122.520 SOURCE3 1
hn-na-pc 40.940 121.480 SOURCE3 3 2.9355
hn-na-pd 40.940 121.480 SOURCE3 3 same_as_hn-na-pc
hn-na-ss 53.460 113.950 SOURCE3 1 0.0000
i -na-i 58.320 124.200 SOURCE3 1
i -na-nc 56.940 120.030 SOURCE3 4 2.0032
i -na-nd 56.940 120.030 SOURCE3 4 same_as_i-na-nc
i -na-os 59.850 109.910 SOURCE3 1 0.0000
i -na-p2 57.960 122.280 SOURCE3 1
i -na-pc 58.320 121.400 SOURCE3 3 2.4763
i -na-pd 58.320 121.400 SOURCE3 3 same_as_i-na-pc
i -na-ss 74.730 118.400 SOURCE3 1 0.0000
n2-na-n2 70.350 116.710 SOURCE3 1
n2-na-nc 69.850 119.960 SOURCE3 4 4.5041
n2-na-nd 69.850 119.960 SOURCE3 4 same_as_n2-na-nc
n2-na-os 70.330 111.530 SOURCE3 1 0.0000
n2-na-p2 61.200 124.880 SOURCE3 1
n2-na-pc 62.110 123.180 SOURCE3 3 4.7947
n2-na-pd 62.110 123.180 SOURCE3 3 same_as_n2-na-pc
n2-na-ss 78.110 124.640 SOURCE3 1 0.0000
n3-na-n3 65.770 124.000 SOURCE3 1
n4-na-n4 68.570 111.700 SOURCE3 1
n4-na-nc 69.090 116.440 SOURCE3 4 3.6604
n4-na-nd 69.090 116.440 SOURCE3 4 same_as_n4-na-nc
n4-na-os 71.610 102.970 SOURCE3 1 0.0000
n4-na-p2 60.870 123.560 SOURCE3 1
n4-na-pc 61.710 121.980 SOURCE3 3 4.4884
n4-na-pd 61.710 121.980 SOURCE3 3 same_as_n4-na-pc
na-na-na 66.770 123.600 SOURCE3 1
na-na-nc 69.080 119.640 SOURCE3 4 1.6920
na-na-nd 69.080 119.640 SOURCE3 4 same_as_na-na-nc
na-na-os 70.250 109.470 SOURCE3 1 0.0000
na-na-p2 61.690 121.720 SOURCE3 1
na-na-pc 62.360 120.910 SOURCE3 3 2.3033
na-na-pd 62.360 120.910 SOURCE3 3 same_as_na-na-pc
na-na-ss 80.370 116.500 SOURCE3 1 0.0000
nc-na-nc 71.200 117.080 SOURCE3 31 1.8121
nc-na-nd 69.530 122.770 SOURCE4 5 0.1352
nc-na-nh 68.820 120.550 SOURCE3 8 1.1436
nc-na-no 68.190 119.150 SOURCE3 4 1.6049
nc-na-o 72.040 122.790 SOURCE3 6 1.3154
nc-na-oh 69.710 119.220 SOURCE3 4 1.7201
nc-na-os 68.300 119.650 SOURCE3 4 1.5019
nc-na-p2 62.600 119.990 SOURCE3 4 3.6009
nc-na-p3 62.200 120.070 SOURCE3 4 3.7188
nc-na-p4 68.140 119.770 SOURCE3 3 0.3747
nc-na-p5 63.880 118.950 SOURCE3 4 3.1194
nc-na-pc 63.450 118.660 SOURCE3 27 1.5082
nc-na-s4 77.870 119.200 SOURCE3 4 2.3841
nc-na-s6 80.300 119.240 SOURCE3 4 2.2262
nc-na-s 77.910 122.260 SOURCE3 4 0.9173
nc-na-sh 80.100 120.500 SOURCE3 4 1.5016
nc-na-ss 79.650 120.500 SOURCE3 4 1.5615
nd-na-nd 71.200 117.080 SOURCE3 31 1.8121
nd-na-nh 68.820 120.550 SOURCE3 8 same_as_nc-na-nh
nd-na-no 68.190 119.150 SOURCE3 4 same_as_nc-na-no
nd-na-o 72.040 122.790 SOURCE3 6 same_as_nc-na-o
nd-na-oh 69.710 119.220 SOURCE3 4 same_as_nc-na-oh
nd-na-os 68.300 119.650 SOURCE3 4 same_as_nc-na-os
nd-na-p2 62.600 119.990 SOURCE3 4 same_as_nc-na-p2
nd-na-p3 62.200 120.070 SOURCE3 4 same_as_nc-na-p3
nd-na-p4 68.140 119.770 SOURCE3 3 same_as_nc-na-p4
nd-na-p5 63.880 118.950 SOURCE3 4 same_as_nc-na-p5
nd-na-pd 63.450 118.660 SOURCE3 27 same_as_nc-na-pc
nd-na-s4 77.870 119.200 SOURCE3 4 same_as_nc-na-s4
nd-na-s6 80.300 119.240 SOURCE3 4 same_as_nc-na-s6
nd-na-s 77.910 122.260 SOURCE3 4 same_as_nc-na-s
nd-na-sh 80.100 120.500 SOURCE3 4 same_as_nc-na-sh
nd-na-ss 79.650 120.500 SOURCE3 4 same_as_nc-na-ss
nh-na-nh 66.770 123.600 SOURCE3 1
nh-na-os 69.650 111.370 SOURCE3 1 0.0000
nh-na-p2 61.900 120.860 SOURCE3 1
nh-na-pc 62.500 120.380 SOURCE3 6 1.3513
nh-na-pd 62.500 120.380 SOURCE3 6 same_as_nh-na-pc
nh-na-ss 81.840 112.350 SOURCE3 2 5.2951
n -na-n 67.780 123.800 SOURCE3 1
n -na-nc 69.610 119.850 SOURCE3 4 1.6156
n -na-nd 69.610 119.850 SOURCE3 4 same_as_n-na-nc
no-na-no 65.220 122.800 SOURCE3 1
no-na-os 70.300 106.550 SOURCE3 1 0.0000
no-na-pc 62.140 120.110 SOURCE3 3 2.0821
no-na-pd 62.140 120.110 SOURCE3 3 same_as_no-na-pc
n -na-os 72.340 104.710 SOURCE3 1 0.0000
no-na-ss 80.360 114.950 SOURCE3 1 0.0000
n -na-p2 61.990 121.350 SOURCE3 1
n -na-pc 62.650 120.640 SOURCE3 3 2.0168
n -na-pd 62.650 120.640 SOURCE3 3 same_as_n-na-pc
n -na-ss 80.800 116.100 SOURCE3 1 0.0000
oh-na-oh 68.130 122.200 SOURCE3 1
oh-na-p2 62.330 120.760 SOURCE3 1
oh-na-pc 63.000 119.990 SOURCE3 3 2.1734
oh-na-pd 63.000 119.990 SOURCE3 3 same_as_oh-na-pc
oh-na-ss 82.110 113.040 SOURCE3 1 0.0000
o -na-o 74.030 126.200 SOURCE3 1
o -na-os 70.760 118.390 SOURCE3 1 0.0000
o -na-p2 62.830 122.800 SOURCE3 1
o -na-pc 63.490 122.340 SOURCE3 3 1.2908
o -na-pd 63.490 122.340 SOURCE3 3 same_as_o-na-pc
os-na-os 71.290 104.450 SOURCE3 2 0.0983
os-na-p2 62.590 117.860 SOURCE3 1 0.0000
os-na-p3 66.040 104.700 SOURCE3 1 0.0000
os-na-p5 65.290 111.410 SOURCE3 1 0.0000
os-na-pc 62.490 119.910 SOURCE3 3 1.9002
os-na-pd 62.490 119.910 SOURCE3 3 same_as_os-na-pc
os-na-s4 82.020 105.880 SOURCE3 2 0.0000
os-na-s6 82.010 112.000 SOURCE3 2 0.0000
os-na-ss 82.680 109.640 SOURCE3 3 4.1395
p2-na-p2 60.320 120.910 SOURCE3 1
p2-na-p3 59.150 124.800 SOURCE3 1
p2-na-p5 60.140 123.990 SOURCE3 1
p2-na-pc 60.660 120.720 SOURCE3 3 0.2407
p2-na-pd 60.660 120.720 SOURCE3 3 same_as_p2-na-pc
p2-na-s4 74.880 122.470 SOURCE3 1
p2-na-s6 76.310 122.500 SOURCE3 1
p2-na-s 75.690 121.850 SOURCE3 1
p2-na-sh 76.680 121.750 SOURCE3 1
p2-na-ss 76.380 121.880 SOURCE3 1
p3-na-p3 58.510 126.600 SOURCE3 1
p3-na-pc 59.780 123.320 SOURCE3 3 4.1781
p3-na-pd 59.780 123.320 SOURCE3 3 same_as_p3-na-pc
p5-na-p5 60.590 124.600 SOURCE3 1
p5-na-pc 60.760 122.690 SOURCE3 3 3.6738
p5-na-pd 60.760 122.690 SOURCE3 3 same_as_p5-na-pc
p5-na-ss 78.220 118.520 SOURCE3 1 0.0000
pc-na-pc 60.940 120.780 SOURCE3 27 1.6457
pc-na-s4 75.520 121.510 SOURCE3 3 2.7242
pc-na-s6 76.990 121.550 SOURCE3 3 2.7065
pc-na-s 76.170 121.470 SOURCE3 3 1.0668
pc-na-sh 77.280 121.080 SOURCE3 3 1.8942
pc-na-ss 76.970 121.200 SOURCE3 3 1.9295
pd-na-pd 60.940 120.780 SOURCE3 27 same_as_pc-na-pc
pd-na-s4 75.520 121.510 SOURCE3 3 same_as_pc-na-s4
pd-na-s6 76.990 121.550 SOURCE3 3 same_as_pc-na-s6
pd-na-s 76.170 121.470 SOURCE3 3 same_as_pc-na-s
pd-na-sh 77.280 121.080 SOURCE3 3 same_as_pc-na-sh
pd-na-ss 76.970 121.200 SOURCE3 3 same_as_pc-na-ss
py-na-py 76.600 78.250 SOURCE3 1 0.0000
s4-na-s4 92.990 124.200 SOURCE3 1
s4-na-s6 99.310 112.860 SOURCE3 1
s4-na-ss 99.570 111.920 SOURCE3 1 0.0000
s6-na-s6 96.930 123.200 SOURCE3 1
s6-na-ss 98.410 119.100 SOURCE3 1 0.0000
sh-na-sh 96.720 124.600 SOURCE3 1
sh-na-ss 98.710 118.790 SOURCE3 1 0.0000
s -na-s 93.790 126.000 SOURCE3 1
s -na-ss 100.150 112.490 SOURCE3 1 0.0000
ss-na-ss 100.760 113.240 SOURCE3 2 6.6084
sy-na-sy 96.930 123.200 SOURCE3 1
ca-nb-ca 68.590 115.860 SOURCE3 46 1.1645
ca-nb-cp 68.010 118.040 SOURCE4 58 0.7819
ca-nb-cq 68.010 118.040 SOURCE4 58 same as ca-nb-cp
ca-nb-nb 69.370 118.890 SOURCE3 10 0.6031
cp-nb-nb 68.790 121.110 SOURCE4 12 0.4315
nb-nb-nb 70.440 121.040 SOURCE3 1 0.0000
br-n -br 66.590 116.200 SOURCE3 1 0.0000
br-n -c 61.850 120.770 SOURCE3 5 2.6390
br-n -ca 62.070 118.190 SOURCE3 1
br-n -cc 62.340 118.190 SOURCE3 1 same_as_br-n-cd
br-n -cd 62.340 118.190 SOURCE3 1 0.0000
c1-n -c1 73.520 102.690 SOURCE3 1
c1-n -ca 65.900 118.880 SOURCE3 1
c1-n -cc 67.020 118.880 SOURCE3 1 same_as_c1-n-cd
c1-n -cd 67.020 118.880 SOURCE3 1 0.0000
c2-n -c2 65.180 116.750 SOURCE3 1 0.0000
c2-n -c3 63.060 119.980 SOURCE4 23 2.3373
c2-n -ca 64.880 116.540 SOURCE3 1
c2-n -cc 65.850 116.540 SOURCE3 1 same_as_c2-n-cd
c2-n -cd 65.850 116.540 SOURCE3 1 0.0000
c2-n -hn 47.330 118.360 SOURCE4 40 1.8005
c3-n -c3 63.130 115.560 SOURCE4 392 2.0191
c3-n -ca 62.760 119.960 SOURCE4 165 2.0808
c3-n -cc 63.380 120.810 SOURCE4 172 1.6565
c3-n -cd 63.240 121.340 SOURCE4 95 1.0297
c3-n -cy 62.510 117.110 SOURCE4 49 1.0344
c3-n -hn 46.040 116.780 SOURCE3 39 2.1985
c3-n -n2 64.890 121.680 SOURCE4 52 1.3175
c3-n -n 66.400 114.820 SOURCE4 9 0.7008
c3-n -nc 66.990 115.190 SOURCE4 41 0.8150
c3-n -nd 66.870 115.310 SOURCE4 7 0.9993
c3-n -oh 66.880 113.050 SOURCE4 31 0.8144
c3-n -os 66.990 112.650 SOURCE4 16 1.5399
c3-n -sy 76.610 121.270 SOURCE4 5 1.1298
ca-n -ca 64.310 117.390 SOURCE4 39 1.6465
ca-n -cc 64.270 121.000 SOURCE4 16 1.8986
ca-n -cd 68.060 107.900 SOURCE4 18 0.3512
ca-n -cl 61.550 117.720 SOURCE3 1
ca-n -f 64.620 114.920 SOURCE3 1
ca-n -hn 47.360 115.940 SOURCE4 537 1.8890
ca-n -i 56.580 119.300 SOURCE3 1
ca-n -n2 65.720 122.170 SOURCE4 5 0.2545
ca-n -n4 64.150 122.980 SOURCE3 1
ca-n -n 66.300 118.540 SOURCE4 21 0.3399
ca-n -na 66.330 119.310 SOURCE4 16 0.3168
ca-n -nc 68.180 114.630 SOURCE4 5 0.3030
ca-n -nd 68.570 113.030 SOURCE3 1 same_as_ca-n-nc
ca-n -nh 66.600 116.450 SOURCE3 1
ca-n -p2 62.890 112.320 SOURCE3 1
ca-n -p3 58.640 125.110 SOURCE3 1
ca-n -s4 75.900 118.400 SOURCE3 1
ca-n -s6 78.480 117.320 SOURCE3 1
ca-n -ss 78.660 116.600 SOURCE3 1
c -n -c1 68.470 117.040 SOURCE3 1 0.0000
c -n -c2 65.090 122.150 SOURCE3 9 5.1016
c -n -c3 63.920 121.350 SOURCE3 54 2.3808
c3-nc-cd 67.600 109.510 SOURCE3 9 5.4142
c -n -c 65.330 127.140 SOURCE4 514 2.0111
c -n -ca 64.290 123.710 SOURCE3 10 3.8159
ca-nc-ca 70.730 109.950 SOURCE3 1
ca-nc-cd 72.670 104.240 SOURCE4 187 1.2216
ca-nc-n 73.700 104.690 SOURCE3 1
ca-nc-na 74.610 102.630 SOURCE4 13 0.2570
ca-nc-os 73.070 104.500 SOURCE4 9 0.1740
ca-nc-ss 85.860 116.290 SOURCE3 1
c -n -cc 65.240 124.190 SOURCE3 57 2.2262
c -nc-ca 66.430 120.660 SOURCE3 1
cc-n -cc 68.800 108.920 SOURCE3 11 0.3167
cc-nc-cc 68.600 110.190 SOURCE3 1 0.0000
cc-nc-cd 70.480 107.470 SOURCE3 26 5.4053
c -nc-cd 66.550 120.320 SOURCE4 76 0.9196
cc-n -cl 62.010 117.720 SOURCE3 1 same_as_cd-n-cl
cc-nc-na 73.380 102.970 SOURCE3 1 0.0000
cc-nc-nd 72.540 107.940 SOURCE3 6 1.4052
c -n -cd 65.240 124.190 SOURCE3 57 2.2262
cd-nc-cd 68.020 119.060 SOURCE4 7 0.1559
cd-nc-n 69.430 118.060 SOURCE4 60 1.8266
cd-nc-na 74.240 103.730 SOURCE3 122 2.3292
cd-nc-nc 72.470 106.430 SOURCE4 9 0.7064
cd-nc-os 73.170 104.300 SOURCE4 58 1.0231
cd-nc-ss 88.980 108.340 SOURCE4 33 1.3882
c -n -ce 62.210 131.830 SOURCE4 146 1.3048
cc-n -f 65.610 114.920 SOURCE3 1 same_as_cd-n-f
cc-n -hn 48.080 118.710 SOURCE4 170 2.2963
cc-n -i 56.610 119.300 SOURCE3 1 same_as_cd-n-i
c -n -cl 62.720 116.350 SOURCE4 11 0.6829
cc-n -n2 70.090 110.870 SOURCE3 1 same_as_cd-n-n2
cc-n -n 66.530 121.370 SOURCE3 1 same_as_cd-n-n
cc-n -na 67.870 117.570 SOURCE3 1 same_as_cd-n-na
cc-n -nc 70.120 111.950 SOURCE4 13 0.6972
cc-n -nh 67.300 117.520 SOURCE3 1 same_as_cd-n-nh
cc-n -no 66.400 115.920 SOURCE3 1 same_as_cd-n-no
cc-n -o 70.070 120.540 SOURCE3 1 same_as_cd-n-o
cc-n -oh 67.320 118.150 SOURCE3 1 same_as_cd-n-oh
cc-n -os 68.060 115.560 SOURCE3 1 same_as_cd-n-os
cc-n -p2 63.340 112.320 SOURCE3 1 same_as_cd-n-p2
cc-n -p3 59.020 125.110 SOURCE3 1 same_as_cd-n-p3
cc-n -p5 61.710 121.000 SOURCE3 1 same_as_cd-n-p5
cc-n -s4 76.360 118.400 SOURCE3 1 same_as_cd-n-s4
cc-n -s6 79.070 117.320 SOURCE3 1 same_as_cd-n-s6
cc-n -s 76.920 118.290 SOURCE3 1 same_as_cd-n-s
cc-n -sh 78.020 119.130 SOURCE3 1 same_as_cd-n-sh
cc-n -ss 79.250 116.600 SOURCE3 2 same_as_cd-n-ss
c -n -cx 64.220 122.070 SOURCE4 11 1.9478
c -n -cy 72.260 94.230 SOURCE4 270 1.3777
cd-n -cd 68.800 108.920 SOURCE3 11 same_as_cc-n-cc
cd-n -cl 62.010 117.720 SOURCE3 1 0.0000
cd-n -f 65.610 114.920 SOURCE3 1 0.0000
cd-n -hn 47.860 119.820 SOURCE4 106 1.1020
cd-n -i 56.610 119.300 SOURCE3 1 0.0000
cd-n -n2 70.090 110.870 SOURCE3 1 0.0000
cd-n -n 66.530 121.370 SOURCE3 1 0.0000
cd-n -na 67.870 117.570 SOURCE3 1 0.0000
cd-n -nd 69.680 113.030 SOURCE3 1 same_as_cc-n-nc
cd-n -nh 67.300 117.520 SOURCE3 1 0.0000
cd-n -no 66.400 115.920 SOURCE3 1 0.0000
cd-n -o 70.070 120.540 SOURCE3 1 0.0000
cd-n -oh 67.320 118.150 SOURCE3 1 0.0000
cd-n -os 68.060 115.560 SOURCE3 1 0.0000
cd-n -p2 63.340 112.320 SOURCE3 1 0.0000
cd-n -p3 59.020 125.110 SOURCE3 1 0.0000
cd-n -p5 61.710 121.000 SOURCE3 1 0.0000
cd-n -s4 76.360 118.400 SOURCE3 1 0.0000
cd-n -s6 79.070 117.320 SOURCE3 1 0.0000
cd-n -s 76.920 118.290 SOURCE3 1 0.0000
cd-n -sh 78.020 119.130 SOURCE3 1 0.0000
cd-n -ss 79.250 116.600 SOURCE3 2 1.8318
ce-n -cy 64.680 111.970 SOURCE4 142 2.1245
c -n -f 68.300 108.630 SOURCE3 3 4.6785
cf-n -cy 64.910 110.790 SOURCE4 10 1.1677
c -n -hn 49.210 118.460 SOURCE3 157 2.4094
c -n -i 56.340 120.380 SOURCE3 5 2.1600
cl-n -cl 63.240 111.690 SOURCE3 1 0.0000
c -n -n2 68.060 120.590 SOURCE3 9 3.2410
c -n -n3 67.130 120.430 SOURCE3 5 0.9481
c -n -n4 68.850 112.320 SOURCE3 5 1.2622
c -n -n 68.180 118.420 SOURCE3 10 2.8922
c -n -na 68.250 119.200 SOURCE3 11 2.3032
na-nc-nd 75.970 105.470 SOURCE3 6 0.6349
c -n -nc 67.170 125.230 SOURCE4 72 2.1204
nc-nc-nd 73.150 111.150 SOURCE3 3 same_as_nc-nd-nd
c -n -nd 67.140 124.930 SOURCE4 12 2.2148
nd-nc-os 74.420 107.220 SOURCE3 3 0.4707
c -n -nh 68.020 117.810 SOURCE4 21 1.5935
c -n -no 66.470 118.160 SOURCE3 4 5.4870
c -n -o 71.640 118.900 SOURCE3 9 5.4085
c -n -oh 69.530 113.390 SOURCE3 6 1.3345
c -n -os 69.600 113.140 SOURCE3 7 3.0839
c -n -p2 60.460 124.560 SOURCE3 8 3.6907
c -n -p3 59.910 122.540 SOURCE3 9 4.4802
c -n -p4 60.710 123.440 SOURCE3 1 0.0000
c -n -p5 60.230 128.500 SOURCE4 6 0.5353
c -n -pc 60.840 122.230 SOURCE3 3 2.8787
c -n -pd 60.840 122.230 SOURCE3 3 same_as_c-n-pc
c -n -s4 76.060 120.410 SOURCE3 4 3.1760
c -n -s6 77.030 125.010 SOURCE4 13 1.6314
c -n -s 74.720 126.550 SOURCE3 3 4.3365
c -n -sh 78.300 119.540 SOURCE3 4 1.7681
c -n -ss 78.430 120.370 SOURCE3 7 1.4450
c -n -sy 77.090 124.810 SOURCE4 51 1.0517
cx-n -hn 46.260 118.580 SOURCE4 5 0.3288
cx-n -os 97.400 54.040 SOURCE3 1 0.0000
cy-n -hn 45.340 119.000 SOURCE4 65 1.3840
c3-nd-cc 67.600 109.510 SOURCE3 9 same_as_c3-nc-cd
ca-nd-ca 70.730 109.950 SOURCE3 1 same_as_ca-nc-ca
ca-nd-cc 72.240 105.470 SOURCE4 250 2.4919
ca-nd-n 73.580 104.690 SOURCE3 1 same_as_ca-nc-n
ca-nd-na 74.060 104.160 SOURCE3 1 same_as_ca-nc-na
ca-nd-nc 73.550 108.410 SOURCE4 9 0.1575
ca-nd-os 73.130 104.340 SOURCE3 1 same_as_ca-nc-os
ca-nd-ss 85.860 116.290 SOURCE3 1 same_as_ca-nc-ss
c -nd-ca 65.700 120.660 SOURCE3 1 same_as_c-nc-ca
c -nd-cc 65.710 120.680 SOURCE4 62 1.4340
cc-nd-cc 68.900 116.040 SOURCE4 10 0.2861
cc-nd-cd 71.090 105.630 SOURCE4 1214 2.1301
cc-nd-n 73.800 104.150 SOURCE3 4 same_as_cd-nc-n
cc-nd-na 74.240 103.730 SOURCE3 122 2.3292
cc-nd-nd 71.970 107.920 SOURCE4 346 1.6831
cc-nd-os 72.920 105.010 SOURCE4 58 0.4186
cc-nd-ss 89.270 107.640 SOURCE4 12 0.4724
cd-nd-cd 70.890 103.170 SOURCE4 5 0.0317
cd-nd-na 73.380 102.970 SOURCE3 1 same_as_cc-nc-na
cd-nd-nc 72.540 107.940 SOURCE3 6 1.4052
na-nd-nc 75.970 105.470 SOURCE3 6 0.6349
nc-nd-nd 73.100 111.300 SOURCE4 58 0.2082
nc-nd-os 74.420 107.220 SOURCE3 3 same_as_nd-nc-os
c1-ne-ca 60.080 152.480 SOURCE4 8 1.5840
c1-ne-cg 66.000 140.000 SOURCE2 1 0.0000
c2-ne-ca 66.060 120.920 SOURCE4 53 1.9651
c2-ne-ce 67.330 118.170 SOURCE3 3 1.2374
c2-ne-cg 68.360 123.580 SOURCE4 12 0.8560
c2-ne-n2 74.560 113.310 SOURCE3 1
c2-ne-ne 69.170 110.860 SOURCE3 7 4.5874
c2-ne-p2 63.870 134.030 SOURCE3 1
c2-ne-pe 62.610 120.520 SOURCE3 8 8.1381
c2-ne-px 63.660 117.750 SOURCE3 5 0.8581
c2-ne-py 66.630 117.040 SOURCE3 3 1.4398
c2-ne-sx 77.140 111.980 SOURCE3 3 0.4090
c2-ne-sy 77.530 120.970 SOURCE4 6 0.2394
ca-ne-cf 65.630 121.760 SOURCE4 9 1.9872
ca-ne-n2 69.660 114.270 SOURCE4 9 0.4600
ca-ne-nf 69.710 115.050 SOURCE4 22 0.7409
ca-ne-o 71.100 113.960 SOURCE3 3 1.1253
ca-ne-p2 65.650 118.090 SOURCE3 1 0.0000
ca-ne-s 83.220 120.110 SOURCE3 1 0.0000
c -ne-c2 67.860 118.530 SOURCE3 3 3.2058
ce-ne-n2 71.160 111.190 SOURCE3 1 0.0000
ce-ne-o 72.260 112.160 SOURCE3 1 0.0000
ce-ne-p2 66.250 117.020 SOURCE3 1 0.0000
ce-ne-s 84.980 116.280 SOURCE3 1 0.0000
cg-ne-n1 71.710 120.200 SOURCE2 1 0.0000
cg-ne-n2 73.160 113.390 SOURCE3 1 0.0000
cg-ne-o 74.430 114.700 SOURCE2 1 0.0000
cg-ne-p2 66.960 119.570 SOURCE3 1 0.0000
cg-ne-s 86.420 117.700 SOURCE3 1 0.0000
c -ne-sy 78.040 116.050 SOURCE4 6 1.2661
n2-ne-n2 78.590 107.220 SOURCE3 1
n2-ne-ne 70.940 110.720 SOURCE3 9 6.1488
n2-ne-o 78.090 114.100 SOURCE3 1 0.0000
n2-ne-p2 72.370 109.660 SOURCE3 1
n2-ne-pe 66.510 112.150 SOURCE3 7 6.5273
n2-ne-px 65.740 115.970 SOURCE3 3 1.9854
n2-ne-py 69.010 114.600 SOURCE3 3 2.9261
n2-ne-s 90.200 115.900 SOURCE3 1 0.0000
n2-ne-sx 80.750 107.290 SOURCE3 1 0.0000
n2-ne-sy 82.850 111.210 SOURCE3 1 0.0000
ne-ne-o 72.280 110.450 SOURCE3 10 1.8535
ne-ne-p2 67.420 114.390 SOURCE3 6 4.0528
ne-ne-s 85.550 115.950 SOURCE3 6 3.4604
o -ne-o 76.910 124.090 SOURCE3 2 8.7534
o -ne-pe 61.880 132.320 SOURCE3 11 23.9559
o -ne-px 68.040 110.620 SOURCE3 1 0.0000
o -ne-py 71.120 110.790 SOURCE3 4 1.6818
o -ne-s 91.120 117.190 SOURCE3 2 0.0225
o -ne-sx 80.740 108.920 SOURCE3 1 0.0000
o -ne-sy 83.600 111.340 SOURCE3 1 0.0000
p2-ne-pe 65.270 116.810 SOURCE3 1 0.0000
p2-ne-px 62.490 128.350 SOURCE3 1 0.0000
p2-ne-py 65.650 123.470 SOURCE3 1 0.0000
p2-ne-sx 80.480 112.120 SOURCE3 1 0.0000
p2-ne-sy 81.800 115.730 SOURCE3 1 0.0000
pe-ne-s 83.520 115.730 SOURCE3 1 0.0000
px-ne-s 78.540 131.840 SOURCE3 1 0.0000
py-ne-s 86.300 116.180 SOURCE3 4 3.7135
s -ne-s 109.960 120.870 SOURCE3 1 0.0000
s -ne-sx 101.960 112.960 SOURCE3 1 0.0000
s -ne-sy 102.420 119.630 SOURCE3 1 0.0000
c1-nf-ca 63.220 137.740 SOURCE3 1 same_as_c1-ne-ca
c1-nf-ch 66.000 140.000 SOURCE2 1 same_as_c1-ne-cg
c2-nf-ca 66.690 118.670 SOURCE3 2 same_as_c2-ne-ca
c2-nf-cf 67.330 118.170 SOURCE3 3 same_as_c2-ne-ce
c2-nf-n2 74.560 113.310 SOURCE3 1 same_as_c2-ne-n2
c2-nf-nf 69.170 110.860 SOURCE3 7 same_as_c2-ne-ne
c2-nf-p2 63.870 134.030 SOURCE3 1 same_as_c2-ne-p2
c2-nf-pf 62.610 120.520 SOURCE3 8 same_as_c2-ne-pe
c2-nf-px 63.660 117.750 SOURCE3 5 same_as_c2-ne-px
c2-nf-py 66.630 117.040 SOURCE3 3 same_as_c2-ne-py
c2-nf-sx 77.140 111.980 SOURCE3 3 same_as_c2-ne-sx
c2-nf-sy 79.580 114.810 SOURCE3 3 same_as_c2-ne-sy
ca-nf-ce 65.450 122.300 SOURCE4 6 1.8938
ca-nf-n2 70.020 113.110 SOURCE3 2 same_as_ca-ne-n2
ca-nf-ne 69.660 115.190 SOURCE4 22 0.6536
ca-nf-o 71.100 113.960 SOURCE3 3 same_as_ca-ne-o
ca-nf-p2 65.650 118.090 SOURCE3 1 same_as_ca-ne-p2
ca-nf-s 83.220 120.110 SOURCE3 1 same_as_ca-ne-s
c -nf-c2 67.770 118.530 SOURCE3 3 same_as_c-ne-c2
cf-nf-n2 71.160 111.190 SOURCE3 1 same_as_ce-ne-n2
cf-nf-o 72.260 112.160 SOURCE3 1 same_as_ce-ne-o
cf-nf-p2 66.250 117.020 SOURCE3 1 same_as_ce-ne-p2
cf-nf-s 84.980 116.280 SOURCE3 1 same_as_ce-ne-s
ch-nf-n1 71.710 120.200 SOURCE2 1 same_as_cg-ne-n1
ch-nf-n2 73.160 113.390 SOURCE3 1 same_as_cg-ne-n2
ch-nf-o 74.430 114.700 SOURCE2 1 same_as_cg-ne-o
ch-nf-p2 66.960 119.570 SOURCE3 1 same_as_cg-ne-p2
ch-nf-s 86.420 117.700 SOURCE3 1 same_as_cg-ne-s
f -n -f 67.900 102.980 SOURCE3 1 0.0000
n2-nf-n2 78.590 107.220 SOURCE3 1 same_as_n2-ne-n2
n2-nf-nf 70.940 110.720 SOURCE3 9 same_as_n2-ne-ne
n2-nf-o 78.090 114.100 SOURCE3 1 same_as_n2-ne-o
n2-nf-p2 72.370 109.660 SOURCE3 1 same_as_n2-ne-p2
n2-nf-pf 66.510 112.150 SOURCE3 7 same_as_n2-ne-pe
n2-nf-px 65.740 115.970 SOURCE3 3 same_as_n2-ne-px
n2-nf-py 69.010 114.600 SOURCE3 3 same_as_n2-ne-py
n2-nf-s 90.200 115.900 SOURCE3 1 same_as_n2-ne-s
n2-nf-sx 80.750 107.290 SOURCE3 1 same_as_n2-ne-sx
n2-nf-sy 82.850 111.210 SOURCE3 1 same_as_n2-ne-sy
nf-nf-o 72.280 110.450 SOURCE3 10 same_as_ne-ne-o
nf-nf-p2 67.420 114.390 SOURCE3 6 same_as_ne-ne-p2
nf-nf-s 85.550 115.950 SOURCE3 6 same_as_ne-ne-s
o -nf-o 76.910 124.090 SOURCE3 2 same_as_o-ne-o
o -nf-pf 61.880 132.320 SOURCE3 11 same_as_o-ne-pe
o -nf-px 68.040 110.620 SOURCE3 1 same_as_o-ne-px
o -nf-py 71.120 110.790 SOURCE3 4 same_as_o-ne-py
o -nf-s 91.120 117.190 SOURCE3 2 same_as_o-ne-s
o -nf-sx 80.740 108.920 SOURCE3 1 same_as_o-ne-sx
o -nf-sy 83.600 111.340 SOURCE3 1 same_as_o-ne-sy
p2-nf-pf 65.270 116.810 SOURCE3 1 same_as_p2-ne-pe
p2-nf-px 62.490 128.350 SOURCE3 1 same_as_p2-ne-px
p2-nf-py 65.650 123.470 SOURCE3 1 same_as_p2-ne-py
p2-nf-sx 80.480 112.120 SOURCE3 1 same_as_p2-ne-sx
p2-nf-sy 81.800 115.730 SOURCE3 1 same_as_p2-ne-sy
pf-nf-s 83.520 115.730 SOURCE3 1 same_as_pe-ne-s
px-nf-s 78.540 131.840 SOURCE3 1 same_as_px-ne-s
py-nf-s 86.300 116.180 SOURCE3 4 same_as_py-ne-s
s -nf-s 109.960 120.870 SOURCE3 1 same_as_s-ne-s
s -nf-sx 101.960 112.960 SOURCE3 1 same_as_s-ne-sx
s -nf-sy 102.420 119.630 SOURCE3 1 same_as_s-ne-sy
br-nh-br 67.090 106.270 SOURCE3 1
br-nh-ca 62.040 111.880 SOURCE3 1 0.0000
br-nh-hn 42.110 101.560 SOURCE3 1 0.0000
c1-nh-c1 68.330 116.980 SOURCE3 1 0.0000
c1-nh-c2 66.360 122.710 SOURCE4 5 1.0077
c1-nh-ca 66.220 122.360 SOURCE3 3 1.2016
c1-nh-hn 49.550 117.300 SOURCE4 8 0.7120
c2-nh-c2 65.540 124.500 SOURCE4 43 1.7515
c2-nh-c3 63.170 123.710 SOURCE3 8 3.5348
c2-nh-ca 64.590 127.340 SOURCE4 97 2.4321
c2-nh-cc 64.990 125.770 SOURCE4 6 1.4868
c2-nh-cd 64.840 126.330 SOURCE4 5 0.9167
c2-nh-cx 63.080 124.440 SOURCE4 10 1.6817
c2-nh-hn 49.620 114.890 SOURCE4 1000 1.4571
c2-nh-n2 68.360 120.000 SOURCE4 33 1.1823
c2-nh-n3 67.570 116.980 SOURCE4 14 1.4183
c2-nh-no 66.090 125.630 SOURCE4 7 0.7554
c2-nh-oh 69.450 112.510 SOURCE4 12 1.1687
c2-nh-os 69.270 112.930 SOURCE4 6 0.3945
c2-nh-sy 78.160 121.130 SOURCE4 10 0.5133
c3-nh-c3 63.530 114.440 SOURCE4 523 2.1428
c3-nh-ca 64.560 117.770 SOURCE3 8 1.7521
c3-nh-cc 63.650 121.180 SOURCE3 1 0.0000
c3-nh-cd 64.170 119.220 SOURCE4 162 2.4515
c3-nh-cf 63.620 119.920 SOURCE4 20 1.8571
c3-nh-cz 63.010 125.510 SOURCE4 12 0.5177
c3-nh-hn 46.460 114.950 SOURCE3 19 2.4787
c3-nh-n2 67.890 112.350 SOURCE3 9 4.0058
c3-nh-n 67.100 111.710 SOURCE4 6 2.4251
c3-nh-na 66.920 112.430 SOURCE4 8 1.4219
c3-nh-p2 60.930 123.350 SOURCE3 1 0.0000
c3-nh-sy 78.350 116.120 SOURCE4 13 1.2830
ca-nh-ca 64.340 127.460 SOURCE3 2 0.0002
ca-nh-cc 63.730 129.910 SOURCE4 29 1.3269
ca-nh-cd 63.880 129.310 SOURCE4 9 1.5610
ca-nh-cl 62.010 113.150 SOURCE3 1 0.0000
ca-nh-cx 63.110 123.630 SOURCE4 36 0.5899
ca-nh-f 67.900 106.090 SOURCE3 3 1.0660
ca-nh-hn 49.080 116.130 SOURCE4 1780 1.2853
ca-nh-i 55.550 117.830 SOURCE3 1 0.0000
ca-nh-n1 69.370 117.130 HF/6-31G* 1
ca-nh-n2 67.820 121.110 SOURCE4 19 0.9700
ca-nh-n3 68.180 114.210 SOURCE3 6 2.2412
ca-nh-n4 68.560 108.940 SOURCE3 5 0.6562
ca-nh-n 68.070 116.150 SOURCE4 12 0.8135
ca-nh-na 68.580 114.540 SOURCE3 8 0.7807
ca-nh-nh 68.490 114.870 SOURCE3 6 2.1432
ca-nh-no 69.190 113.920 SOURCE3 4 2.9561
ca-nh-o 69.640 121.920 SOURCE3 2 3.9630
ca-nh-oh 69.150 112.800 SOURCE3 1 0.0000
ca-nh-os 69.930 110.170 SOURCE3 3 0.6448
ca-nh-p2 61.620 125.270 SOURCE3 8 5.1798
ca-nh-p3 60.110 125.700 SOURCE3 3 5.7796
ca-nh-p4 61.180 124.010 SOURCE3 3 2.5810
ca-nh-p5 61.760 125.610 SOURCE3 3 0.5287
ca-nh-s4 78.630 115.620 SOURCE3 3 0.3434
ca-nh-s6 77.920 123.530 SOURCE4 33 2.0385
ca-nh-s 75.150 122.540 SOURCE3 3 2.7001
ca-nh-sh 78.190 121.410 SOURCE3 1 0.0000
ca-nh-ss 78.160 121.500 SOURCE3 3 2.6255
ca-nh-sy 76.750 125.260 SOURCE4 41 1.7517
cc-nh-cx 63.320 122.820 SOURCE4 42 1.1841
cc-nh-hn 48.860 117.160 SOURCE3 11 2.6137
cc-nh-n2 68.230 119.660 SOURCE4 5 1.3903
cc-nh-sy 77.480 122.910 SOURCE4 23 1.2029
cd-nh-cx 62.500 126.090 SOURCE4 16 2.3269
cd-nh-hn 48.860 117.160 SOURCE3 11 2.6137
ce-nh-hn 48.340 115.620 SOURCE4 187 1.0421
ce-nh-o 66.820 129.430 SOURCE3 1 0.0000
ce-nh-sy 80.450 112.970 SOURCE4 7 1.0636
cf-nh-hn 48.620 115.620 SOURCE4 16 1.3549
cf-nh-o 67.070 129.430 SOURCE3 1 same_as_ce-nh-o
cl-nh-cl 62.930 106.600 SOURCE3 1
cl-nh-hn 43.080 104.140 SOURCE3 1 0.0000
cx-nh-cx 86.530 62.020 SOURCE4 45 0.6189
cx-nh-hn 45.790 118.890 SOURCE4 8 0.1391
cz-nh-hn 48.790 121.240 SOURCE4 40 0.5682
f -nh-f 66.930 101.700 SOURCE3 1 0.0000
f -nh-hn 49.800 101.230 SOURCE3 1 0.0000
hn-nh-hn 40.050 114.850 SOURCE4 1108 2.0811
hn-nh-i 36.550 107.570 SOURCE3 1 0.0000
hn-nh-n1 52.310 110.570 HF/6-31G* 1
hn-nh-n2 50.080 118.220 SOURCE4 75 2.3319
hn-nh-n3 50.050 109.120 SOURCE3 5 2.3680
hn-nh-n4 49.690 104.400 SOURCE3 3 0.5056
hn-nh-n 50.890 107.960 SOURCE4 16 1.2025
hn-nh-na 50.950 107.910 SOURCE3 26 1.5528
hn-nh-nh 50.320 110.640 SOURCE4 8 1.3390
hn-nh-no 50.990 109.930 SOURCE4 7 0.2027
hn-nh-o 52.990 116.450 SOURCE3 2 0.6063
hn-nh-oh 51.130 106.550 SOURCE4 8 0.4590
hn-nh-os 51.510 104.760 SOURCE3 3 0.4883
hn-nh-p2 42.970 118.180 SOURCE3 21 3.6927
hn-nh-p3 41.930 116.190 SOURCE3 3 3.0539
hn-nh-p4 43.250 112.600 SOURCE3 3 0.8237
hn-nh-p5 43.730 115.260 SOURCE3 3 0.9168
hn-nh-s4 54.500 107.480 SOURCE3 3 1.3960
hn-nh-s 51.650 114.370 SOURCE3 1 0.0000
hn-nh-s6 55.730 109.980 SOURCE4 29 0.7478
hn-nh-sh 54.760 112.250 SOURCE3 1 0.0000
hn-nh-ss 54.360 113.890 SOURCE3 3 1.4030
hn-nh-sy 54.780 111.230 SOURCE4 62 1.1413
i -nh-i 59.800 115.820 SOURCE3 1
n1-nh-n1 75.130 106.710 HF/6-31G* 1
n2-nh-n2 70.760 117.500 SOURCE3 2 1.1907
n2-nh-n3 69.630 115.540 SOURCE3 1 0.0000
n2-nh-o 70.400 126.060 SOURCE3 1 0.0000
n3-nh-n3 69.520 110.980 SOURCE3 1 0.0000
n4-nh-n4 68.150 108.360 SOURCE3 1 0.0000
na-nh-na 70.140 112.010 SOURCE3 1 0.0000
hn-n -hn 39.730 117.850 SOURCE3 15 2.3694
nh-nh-nh 70.070 112.230 SOURCE3 1 0.0000
hn-n -i 36.080 117.240 SOURCE3 2 0.4435
hn-n -n2 49.620 118.330 SOURCE3 5 2.2377
hn-n -n3 48.690 117.220 SOURCE4 37 1.3737
hn-n -n4 48.900 112.680 SOURCE3 3 1.9746
hn-n -n 50.140 113.120 SOURCE3 7 3.2954
hn-n -na 50.400 113.550 SOURCE3 8 1.9324
hn-n -nc 50.760 115.240 SOURCE4 10 0.4966
hn-n -nh 49.740 113.130 SOURCE4 12 1.2125
hn-n -no 48.710 110.110 SOURCE3 1 0.0000
hn-n -o 53.830 116.320 SOURCE3 2 0.0175
n -nh-o 72.070 115.630 SOURCE3 1
hn-n -oh 50.330 110.710 SOURCE4 46 1.1278
no-nh-no 72.070 108.550 SOURCE3 1 0.0000
hn-n -os 50.520 109.820 SOURCE4 12 0.6996
hn-n -p2 41.490 118.050 SOURCE3 7 3.0564
hn-n -p3 40.240 119.630 SOURCE3 2 0.0000
hn-n -p4 41.880 115.710 SOURCE3 1 0.0000
hn-n -p5 43.060 113.200 SOURCE4 6 1.0341
hn-n -s4 52.120 112.460 SOURCE3 1 0.0000
hn-n -s 52.060 114.920 SOURCE3 2 0.0260
hn-n -s6 54.500 112.180 SOURCE4 6 0.6101
hn-n -sh 53.400 114.910 SOURCE3 1 0.0000
hn-n -ss 53.620 115.600 SOURCE3 3 0.6414
hn-n -sy 54.450 112.340 SOURCE4 38 0.6039
oh-nh-oh 72.150 106.270 SOURCE3 1
o -nh-o 72.240 128.060 SOURCE3 1
os-nh-os 72.410 105.270 SOURCE3 1
p2-nh-p2 61.230 127.330 SOURCE3 2 2.7857
p3-nh-p3 59.950 125.080 SOURCE3 1
p5-nh-p5 65.370 112.760 SOURCE3 1
s4-nh-s4 100.210 112.390 SOURCE3 1
s6-nh-s6 99.870 120.270 SOURCE3 1
sh-nh-sh 99.730 119.000 SOURCE3 1
s -nh-s 95.590 118.730 SOURCE3 1 0.0000
ss-nh-ss 99.620 119.250 SOURCE3 1
i -n -i 60.660 118.200 SOURCE3 1 0.0000
n2-n -n2 70.160 116.890 SOURCE3 1 0.0000
n3-n -n3 68.020 117.940 SOURCE3 1 0.0000
n4-n -n4 68.420 112.690 SOURCE3 1 0.0000
na-n -na 69.610 117.380 SOURCE3 1 0.0000
nc-n -nc 71.080 116.410 SOURCE3 1 0.0000
nc-n -p2 63.760 117.210 SOURCE3 1
nc-n -pc 63.550 117.210 SOURCE3 1 0.0000
nd-n -nd 70.860 116.410 SOURCE3 1 same_as_nc-n-nc
nd-n -p2 63.720 117.210 SOURCE3 1 same_as_nc-n-p2
nd-n -pd 63.510 117.210 SOURCE3 1 same_as_nc-n-pc
nh-n -nh 69.100 115.180 SOURCE3 1 0.0000
n -n -n 69.890 114.620 SOURCE3 1 0.0000
no-n -no 68.520 108.660 SOURCE3 1 0.0000
br-no-o 58.480 113.190 SOURCE3 2 0.0000
c1-no-o 71.340 116.630 SOURCE3 6 0.0000
c2-no-o 69.870 116.870 SOURCE3 8 0.4200
c3-no-o 66.960 116.560 SOURCE3 6 0.3959
ca-no-o 68.740 118.100 SOURCE3 10 1.1524
cc-no-o 70.340 117.520 SOURCE4 198 0.6255
cl-no-o 61.610 115.080 SOURCE3 2 0.0000
c -no-o 67.100 115.260 SOURCE3 1
hn-no-o 55.310 115.490 SOURCE3 2 0.0000
oh-n -oh 72.050 107.260 SOURCE3 1 0.0000
i -no-o 54.600 116.310 SOURCE3 2 0.0000
n1-no-o 73.780 115.000 HF/6-31G* 1
n2-no-o 65.790 115.100 SOURCE2 2 2.4000
n3-no-o 72.010 115.560 SOURCE3 6 0.6427
n4-no-o 72.870 109.000 SOURCE3 2 0.0000
na-no-o 72.240 115.490 SOURCE3 18 0.5640
nh-no-o 74.080 115.710 SOURCE3 8 0.4811
n -no-o 71.670 115.410 SOURCE3 8 0.3748
no-no-o 59.920 112.380 SOURCE3 4 0.0000
o -n -o 73.390 128.610 SOURCE3 3 1.0626
o -no-o 77.150 125.130 SOURCE4 461 0.7605
o -no-oh 74.090 114.700 SOURCE3 2 0.0000
o -no-os 73.710 114.010 SOURCE3 8 0.9778
o -no-p2 64.840 117.380 SOURCE3 20 0.8083
o -no-p3 61.420 116.780 SOURCE3 6 0.4929
o -no-p4 60.600 116.640 SOURCE3 6 0.0089
o -no-p5 61.770 116.690 SOURCE3 8 0.4507
o -no-s4 72.320 114.490 SOURCE3 6 0.5674
o -no-s6 73.140 114.390 SOURCE3 6 0.8311
o -no-s 81.060 119.810 SOURCE3 4 0.0042
o -no-sh 79.650 116.100 SOURCE3 2 0.0000
o -no-ss 78.810 115.580 SOURCE3 6 0.5860
os-n -os 72.280 106.530 SOURCE3 1 0.0000
p2-n -p2 61.200 119.620 SOURCE3 1
p3-n -p3 62.850 108.730 SOURCE3 3 0.2591
p4-n -p4 64.210 108.550 SOURCE3 1
p5-n -p5 67.920 99.990 SOURCE3 1
pc-n -pc 60.950 119.620 SOURCE3 1 0.0000
pd-n -pd 60.950 119.620 SOURCE3 1 same_as_pc-n-pc
s4-n -s4 97.760 113.750 SOURCE3 1 0.0000
s6-n -s6 99.030 119.680 SOURCE3 1 0.0000
sh-n -sh 98.560 119.030 SOURCE3 1 0.0000
s -n -s 93.680 126.000 SOURCE3 1
ss-n -ss 99.420 118.490 SOURCE3 1 0.0000
br-oh-ho 42.150 101.600 SOURCE3 1 0.0000
c1-oh-ho 50.200 108.760 SOURCE3 1 0.0000
c2-oh-ho 49.910 108.980 SOURCE3 6 2.2379
c3-oh-ho 47.090 108.160 SOURCE3 42 1.3034
ca-oh-ho 48.850 109.470 SOURCE3 7 1.0405
cc-oh-ho 50.060 106.970 SOURCE4 63 1.4230
cd-oh-ho 49.840 107.160 SOURCE4 54 1.4035
ce-oh-ho 49.700 106.840 SOURCE4 23 1.5653
cf-oh-ho 50.070 107.190 SOURCE4 11 0.9954
c -oh-ho 51.190 107.370 SOURCE3 34 1.6830
cl-oh-ho 43.560 102.400 SOURCE2 1 0.0000
cx-oh-ho 49.640 106.170 SOURCE3 3 0.0644
cy-oh-ho 47.620 107.320 SOURCE4 5 0.4955
f -oh-ho 48.470 96.800 SOURCE2 1 0.0000
ho-oh-ho 41.930 104.800 SOURCE2 1 0.0000
ho-oh-i 35.670 107.980 SOURCE3 2 0.0000
ho-oh-n1 52.550 107.810 HF/6-31G* 1
ho-oh-n2 50.570 102.740 SOURCE3 9 2.1286
ho-oh-n3 50.610 102.330 SOURCE3 5 1.2591
ho-oh-n4 49.440 106.630 SOURCE3 3 0.2770
ho-oh-n 50.460 101.030 SOURCE3 6 1.4086
ho-oh-na 50.240 103.710 SOURCE3 9 1.2590
ho-oh-nh 49.970 102.420 SOURCE4 15 0.6819
ho-oh-no 50.310 102.170 SOURCE3 1 0.0000
ho-oh-o 47.260 100.870 SOURCE3 1
ho-oh-oh 49.340 98.720 SOURCE3 2 0.0000
ho-oh-os 49.580 99.690 SOURCE4 18 0.3384
ho-oh-p2 44.140 109.450 SOURCE3 8 3.3491
ho-oh-p3 42.540 110.640 SOURCE3 3 0.5191
ho-oh-p4 43.670 110.190 SOURCE3 4 0.2372
ho-oh-p5 44.150 110.140 SOURCE3 92 3.8033
ho-oh-py 44.390 110.730 SOURCE3 79 1.7835
ho-oh-s4 54.130 106.760 SOURCE4 9 0.4035
ho-oh-s 51.720 100.150 SOURCE3 2 0.0000
ho-oh-s6 57.540 109.200 SOURCE3 13 0.1856
ho-oh-sh 54.390 106.240 SOURCE3 2 0.0661
ho-oh-ss 54.540 107.060 SOURCE3 4 0.9967
ho-oh-sy 55.940 106.410 SOURCE4 33 0.3729
br-os-br 65.080 110.630 SOURCE3 1 0.0000
c1-os-c1 66.990 115.020 SOURCE3 1 0.0000
c1-os-c3 64.470 113.390 SOURCE3 1 0.0000
c2-os-c2 65.950 113.140 SOURCE3 6 2.1932
c2-os-c3 64.210 112.090 SOURCE3 7 4.1809
c2-os-ca 65.430 113.590 SOURCE3 1 0.0000
c2-os-n2 64.910 118.130 SOURCE3 1 0.0000
c2-os-na 68.210 103.850 SOURCE3 4 0.6297
c2-os-os 68.350 102.770 SOURCE3 1 0.0000
c2-os-p5 61.090 126.370 SOURCE4 7 1.7939
c2-os-ss 79.830 108.130 SOURCE3 1 0.0000
c3-os-c3 62.390 112.450 SOURCE4 1293 1.6468
c3-os-ca 62.270 117.970 SOURCE4 2495 1.4576
c3-os-cc 62.430 117.580 SOURCE4 118 1.0660
c3-os-cd 62.560 117.110 SOURCE4 130 1.0230
c3-os-ce 62.850 115.700 SOURCE4 31 2.2296
c3-os-cf 62.540 117.850 SOURCE4 6 1.2514
c3-os-cl 60.430 110.500 SOURCE2 1 0.0000
c3-os-cy 61.670 115.650 SOURCE4 5 0.2390
c3-os-i 54.880 113.700 SOURCE3 1 0.0000
c3-os-n1 66.310 113.500 HF/6-31G* 1
c3-os-n2 65.920 108.120 SOURCE3 7 0.3048
c3-os-n3 64.520 110.280 SOURCE4 14 1.9026
c3-os-n4 64.880 110.500 SOURCE3 3 0.5426
c3-os-n 65.400 109.520 SOURCE4 14 0.6827
c3-os-na 64.540 109.910 SOURCE3 9 1.8268
c3-os-nc 64.800 112.730 SOURCE3 2 1.0358
c3-os-nd 64.800 112.730 SOURCE3 2 same_as_c3-os-nc
c3-os-nh 65.220 109.690 SOURCE4 8 0.1662
c3-os-no 63.890 113.800 SOURCE4 42 0.2726
c3-os-o 65.620 103.000 SOURCE3 1 0.0000
c3-os-oh 65.240 107.970 SOURCE4 11 0.4333
c3-os-os 65.890 105.010 SOURCE3 7 0.6328
c3-os-p2 63.400 115.470 SOURCE3 8 2.6374
c3-os-p3 60.450 115.970 SOURCE3 3 0.3597
c3-os-p4 61.300 117.480 SOURCE3 4 0.3850
c3-os-p5 62.000 118.000 SOURCE3 31 1.2882
c3-os-py 61.690 117.800 SOURCE3 16 0.9654
c3-os-s4 77.610 111.500 SOURCE3 6 1.4240
c3-os-s6 80.000 115.790 SOURCE4 60 1.2588
c3-os-s 75.020 109.550 SOURCE3 1 0.0000
c3-os-sh 78.050 112.820 SOURCE3 1 0.0000
c3-os-ss 76.870 113.190 SOURCE3 3 0.2455
ca-os-ca 63.310 119.950 SOURCE4 107 1.6535
ca-os-cc 67.320 106.320 SOURCE4 56 2.1614
ca-os-cd 66.250 109.770 SOURCE3 6 5.0326
ca-os-n3 65.390 112.190 SOURCE3 1 0.0000
ca-os-na 66.470 108.240 SOURCE3 1 0.0000
ca-os-nc 66.090 113.680 SOURCE3 2
ca-os-nd 66.090 113.680 SOURCE3 2
ca-os-p5 61.600 123.420 SOURCE4 54 1.1358
ca-os-s6 80.940 116.970 SOURCE4 15 0.9514
c -os-c2 64.910 118.020 SOURCE4 7 0.3666
c -os-c3 63.630 115.140 SOURCE3 17 1.8967
c -os-c 64.540 120.640 SOURCE4 7 1.5114
c -os-ca 63.750 120.870 SOURCE4 257 1.7209
c -os-cc 64.150 119.620 SOURCE3 5 6.0675
cc-os-cc 67.250 106.760 SOURCE4 192 0.6652
cc-os-cd 63.800 118.620 SOURCE4 14 1.9764
c -os-cd 64.150 119.620 SOURCE3 5 6.0675
cc-os-na 65.510 111.660 SOURCE3 28 4.1343
cc-os-nc 68.120 107.230 SOURCE3 6 2.7507
cc-os-os 66.270 108.470 SOURCE3 2 0.0000
cc-os-ss 75.750 119.590 SOURCE3 1 0.0000
c -os-cy 71.750 91.100 SOURCE3 2 0.0155
cd-os-cd 67.350 106.450 SOURCE4 60 0.9115
cd-os-na 65.510 111.660 SOURCE3 28 4.1343
cd-os-nd 68.120 107.230 SOURCE3 6 2.7507
cd-os-os 66.270 108.470 SOURCE3 2 same_as_cc-os-os
cd-os-ss 75.750 119.590 SOURCE3 1 same_as_cc-os-ss
cl-os-cl 60.450 110.760 SOURCE3 2 0.0000
c -os-n2 66.950 112.080 SOURCE4 6 0.1154
c -os-n 66.830 112.100 SOURCE4 6 0.6163
c -os-oh 66.500 110.500 SOURCE3 1 0.0000
c -os-os 66.250 110.280 SOURCE4 10 1.3612
c -os-p5 62.330 122.100 SOURCE4 5 0.5870
c -os-sy 78.280 113.490 SOURCE3 1 0.0000
cx-os-cx 85.270 61.820 SOURCE4 107 0.1793
cx-os-n 88.980 59.990 SOURCE3 1 0.0000
cx-os-os 90.380 56.520 SOURCE3 2 0.0000
cy-os-cy 68.810 93.400 SOURCE2 2 1.4000
f -os-f 63.940 103.300 SOURCE2 1 0.0000
f -os-os 63.940 109.500 SOURCE2 1 0.0000
i -os-i 58.060 115.670 SOURCE3 1 0.0000
n1-os-n1 70.280 117.790 HF/6-31G* 1
n2-os-n2 68.760 106.830 SOURCE3 1 0.0000
n2-os-s6 84.320 111.300 SOURCE4 7 0.5651
n3-os-n3 67.760 104.880 SOURCE3 1 0.0000
n4-os-n4 65.660 114.680 SOURCE3 1 0.0000
na-os-na 66.100 109.590 SOURCE3 1 0.0000
na-os-ss 81.940 104.340 SOURCE3 1 0.0000
nc-os-nc 68.170 110.400 SOURCE2 1 0.0000
nc-os-ss 80.210 110.970 SOURCE3 1 0.0000
nd-os-nd 68.170 110.400 SOURCE2 1 same_as_nc-os-nc
nd-os-ss 80.210 110.970 SOURCE3 1 same_as_nc-os-ss
nh-os-nh 67.810 108.290 SOURCE3 1 0.0000
n -os-n 68.080 108.310 SOURCE3 1 0.0000
no-os-no 66.400 111.860 SOURCE3 1 0.0000
n -os-s6 83.370 113.620 SOURCE4 5 0.0928
o -os-o 62.760 114.680 SOURCE3 1 0.0000
p2-os-p2 64.670 120.020 SOURCE3 1 0.0000
p2-os-p5 67.590 107.860 SOURCE3 1 0.0000
p3-os-p3 60.040 121.220 SOURCE3 1 0.0000
p3-os-py 65.620 105.580 SOURCE3 1 0.0000
p5-os-p5 61.920 126.250 SOURCE3 1 0.0000
s4-os-s4 99.450 111.630 SOURCE3 1 0.0000
s6-os-s6 103.740 119.070 SOURCE3 2 0.4318
sh-os-sh 97.950 118.950 SOURCE3 1 0.0000
s -os-s 91.270 118.080 SOURCE3 1 0.0000
ss-os-ss 97.420 115.640 SOURCE3 1 0.0000
br-p2-br 65.020 108.600 SOURCE3 1
br-p2-c2 63.020 102.320 SOURCE3 2 0.0146
br-p2-n2 64.590 103.330 SOURCE3 1 0.0000
br-p2-o 63.020 110.870 SOURCE3 1 0.0000
br-p2-p2 63.350 115.460 SOURCE3 4 7.8622
br-p2-s 82.100 110.520 SOURCE3 1 0.0000
c1-p2-c1 62.650 99.040 SOURCE3 1
c1-p2-c2 63.650 101.290 SOURCE3 1
c1-p2-n2 66.100 101.790 SOURCE3 1
c1-p2-o 66.040 107.620 SOURCE3 1
c1-p2-p2 67.310 99.540 SOURCE3 1
c1-p2-s 82.930 105.900 SOURCE3 1
c2-p2-c2 64.650 104.500 SOURCE3 1
c2-p2-c3 61.690 101.900 SOURCE3 4 0.1132
c2-p2-ca 61.990 101.950 SOURCE3 1
c2-p2-cl 61.200 102.720 SOURCE3 2 0.0000
c2-p2-f 66.480 103.470 SOURCE3 2 0.0136
c2-p2-hp 48.160 97.190 SOURCE3 3 0.0216
c2-p2-i 54.100 101.940 SOURCE3 2 0.0368
c2-p2-n2 69.040 99.880 SOURCE3 1
c2-p2-n3 67.110 101.800 SOURCE3 1
c2-p2-n4 62.450 98.260 SOURCE3 6 0.1522
c2-p2-n 65.340 103.280 SOURCE3 4 3.3113
c2-p2-na 64.790 103.990 SOURCE3 8 1.6834
c2-p2-nh 65.840 105.170 SOURCE3 8 0.8263
c2-p2-no 66.990 97.970 SOURCE3 3 0.4175
c2-p2-o 66.350 115.160 SOURCE3 1
c2-p2-oh 67.930 102.890 SOURCE3 3 0.8191
c2-p2-os 69.280 102.120 SOURCE3 4 0.8783
c2-p2-p2 69.100 99.560 SOURCE3 1
c2-p2-p3 60.750 99.270 SOURCE3 4 1.1590
c2-p2-p4 60.850 96.940 SOURCE3 1
c2-p2-p5 60.620 97.610 SOURCE3 1
c2-p2-s4 77.420 95.150 SOURCE3 1
c2-p2-s6 77.560 95.510 SOURCE3 1
c2-p2-s 85.340 105.530 SOURCE3 1
c2-p2-sh 81.290 101.490 SOURCE3 3 0.0057
c2-p2-ss 81.300 101.810 SOURCE3 4 0.5883
c3-p2-c3 59.710 99.300 SOURCE3 1
c3-p2-n2 64.420 100.820 SOURCE3 1 0.0000
c3-p2-o 64.090 106.720 SOURCE3 1 0.0000
c3-p2-os 65.020 101.340 SOURCE3 1 0.0000
c3-p2-p2 65.390 100.480 SOURCE3 1 0.0000
c3-p2-s 80.980 105.680 SOURCE3 1 0.0000
ca-p2-ca 60.070 99.700 SOURCE3 1
ca-p2-n2 64.770 100.820 SOURCE3 1
ca-p2-n 66.610 89.970 SOURCE3 1
ca-p2-na 66.630 89.210 SOURCE3 1
ca-p2-o 64.430 106.880 SOURCE3 1
ca-p2-s 80.490 107.930 SOURCE3 1
c -p2-c2 62.160 97.300 SOURCE3 1
c -p2-c 61.190 90.100 SOURCE3 1
ce-p2-o 64.940 107.440 SOURCE3 1
ce-p2-s 82.030 105.540 SOURCE3 1
cf-p2-o 64.940 107.440 SOURCE3 1 same_as_ce-p2-o
cf-p2-s 82.030 105.540 SOURCE3 1 same_as_ce-p2-s
cl-p2-cl 59.120 108.700 SOURCE3 1
cl-p2-n2 63.020 103.380 SOURCE3 1 0.0000
cl-p2-o 61.870 110.570 SOURCE3 1 0.0000
cl-p2-p2 64.880 103.110 SOURCE3 1 0.0000
cl-p2-s 79.650 110.110 SOURCE3 1 0.0000
f -p2-f 67.450 107.100 SOURCE3 1
f -p2-n2 69.660 103.570 SOURCE3 1 0.0000
f -p2-o 70.010 110.610 SOURCE3 1 0.0000
f -p2-p2 68.870 103.480 SOURCE3 1 0.0000
f -p2-s 83.240 114.710 SOURCE3 2 5.2794
hp-p2-hp 36.510 98.760 SOURCE3 1
hp-p2-n1 49.670 95.180 SOURCE3 2 1.5708
hp-p2-n2 51.270 95.540 SOURCE3 19 4.7352
hp-p2-ne 51.040 100.100 SOURCE3 14 6.1290
hp-p2-nf 51.040 100.100 SOURCE3 14 same_as_hp-p2-ne
hp-p2-o 51.210 105.580 SOURCE3 1 0.0000
hp-p2-p2 48.180 101.880 SOURCE3 27 12.9535
hp-p2-p4 41.290 94.510 SOURCE3 1 0.0000
hp-p2-p5 42.510 89.070 SOURCE3 1 0.0000
hp-p2-pe 47.430 97.250 SOURCE3 16 8.8916
hp-p2-pf 47.430 97.250 SOURCE3 16 same_as_hp-p2-pe
hp-p2-s4 53.260 89.990 SOURCE3 1 0.0000
hp-p2-s 61.200 102.520 SOURCE3 1 0.0000
hp-p2-s6 54.080 88.130 SOURCE3 1 0.0000
i -p2-i 57.140 104.160 SOURCE3 1
i -p2-n2 55.340 101.770 SOURCE3 1 0.0000
i -p2-o 53.280 109.510 SOURCE3 1 0.0000
i -p2-p2 58.360 102.630 SOURCE3 1 0.0000
i -p2-s 71.170 110.600 SOURCE3 1 0.0000
n1-p2-n1 74.350 86.220 HF/6-31G* 1
n2-p2-n2 72.910 98.000 SOURCE3 1
n2-p2-n3 70.540 100.420 SOURCE3 1
n2-p2-n4 66.370 93.420 SOURCE3 1 0.0000
n2-p2-na 68.130 102.030 SOURCE3 1 0.0000
n2-p2-nh 69.830 101.870 SOURCE3 2 0.8491
n2-p2-no 69.740 98.120 SOURCE3 1 0.0000
n2-p2-o 69.560 115.340 SOURCE3 1
n2-p2-oh 68.760 109.720 SOURCE3 1 0.0000
n2-p2-os 72.480 102.290 SOURCE3 1 0.0000
n2-p2-p3 62.580 99.510 SOURCE3 1 0.0000
n2-p2-p4 61.230 101.730 SOURCE3 1
n2-p2-p5 63.780 93.680 SOURCE3 1
n2-p2-s4 78.670 97.830 SOURCE3 1
n2-p2-s6 78.860 98.140 SOURCE3 1
n2-p2-s 85.870 112.940 SOURCE3 1
n2-p2-sh 84.460 100.820 SOURCE3 1 0.0000
n2-p2-ss 84.230 101.760 SOURCE3 1 0.0000
n3-p2-n3 67.280 106.300 SOURCE3 1
n3-p2-o 70.570 106.830 SOURCE3 1
n3-p2-p2 70.440 100.580 SOURCE3 1
n3-p2-s 87.340 105.750 SOURCE3 1
n4-p2-n4 63.300 88.800 SOURCE3 1
n4-p2-o 65.000 101.360 SOURCE3 1 0.0000
n4-p2-p2 66.570 96.530 SOURCE3 1 0.0000
n4-p2-s 81.040 104.980 SOURCE3 1 0.0000
na-p2-na 64.300 106.100 SOURCE3 1
na-p2-o 68.270 107.460 SOURCE3 1 0.0000
na-p2-s 84.570 108.150 SOURCE3 1 0.0000
ne-p2-o 73.070 107.710 SOURCE3 1
ne-p2-s 89.700 105.500 SOURCE3 1
nf-p2-o 73.070 107.710 SOURCE3 1 same_as_ne-p2-o
nf-p2-s 89.700 105.500 SOURCE3 1 same_as_ne-p2-s
nh-p2-nh 67.650 104.000 SOURCE3 1
nh-p2-o 69.920 108.110 SOURCE3 2 0.6773
nh-p2-p2 67.910 107.730 SOURCE3 3 3.1678
nh-p2-s 85.580 109.620 SOURCE3 2 1.7725
n -p2-n2 69.610 98.850 SOURCE3 1 0.0000
n -p2-o 69.470 105.080 SOURCE3 1 0.0000
no-p2-no 67.260 98.200 SOURCE3 1
no-p2-o 69.400 104.870 SOURCE3 1 0.0000
no-p2-p2 66.610 108.570 SOURCE3 3 8.2121
no-p2-s 84.470 109.060 SOURCE3 2 5.4074
n -p2-p2 68.780 102.120 SOURCE3 1 0.0000
n -p2-s 83.340 112.340 SOURCE3 1 0.0000
oh-p2-oh 71.860 100.100 SOURCE3 1
oh-p2-p2 69.090 107.820 SOURCE3 2 2.6708
oh-p2-s 87.090 109.750 SOURCE3 1 0.0000
o -p2-o 70.950 119.960 SOURCE3 1
o -p2-oh 70.850 110.460 SOURCE3 1 0.0000
o -p2-os 72.860 108.810 SOURCE3 1 0.0000
o -p2-p2 68.910 114.230 SOURCE3 1
o -p2-p3 61.190 106.690 SOURCE3 1 0.0000
o -p2-p4 61.150 104.370 SOURCE3 1
o -p2-p5 61.090 104.490 SOURCE3 1
o -p2-pe 59.000 145.960 SOURCE3 1
o -p2-pf 59.000 145.960 SOURCE3 1 same_as_o-p2-pe
o -p2-s4 76.220 106.590 SOURCE3 1
o -p2-s6 77.110 105.040 SOURCE3 1
o -p2-s 86.500 117.420 SOURCE3 1
o -p2-sh 82.540 109.600 SOURCE3 1 0.0000
os-p2-os 75.140 98.300 SOURCE3 1
os-p2-p2 72.150 101.460 SOURCE3 1 0.0000
o -p2-ss 82.710 109.600 SOURCE3 1 0.0000
os-p2-s 88.770 108.470 SOURCE3 3 1.7065
p2-p2-n2 72.700 97.400 SOURCE3 1
p2-p2-p3 63.950 101.730 SOURCE3 1 0.0000
p2-p2-p4 63.280 101.980 SOURCE3 1
p2-p2-p5 64.100 99.330 SOURCE3 1
p2-p2-s4 82.350 95.730 SOURCE3 1
p2-p2-s6 82.540 95.950 SOURCE3 1
p2-p2-s 87.130 111.280 SOURCE3 1
p2-p2-sh 81.160 113.940 SOURCE3 3 8.5009
p3-p2-p3 59.740 101.000 SOURCE3 1
p3-p2-s 76.850 113.280 SOURCE3 2 6.7035
p4-p2-s 79.510 103.890 SOURCE3 1
p5-p2-p5 62.680 89.400 SOURCE3 1
p5-p2-s 80.520 101.210 SOURCE3 1
pe-p2-s 87.030 106.350 SOURCE3 1
pf-p2-s 87.030 106.350 SOURCE3 1 same_as_pe-p2-s
s4-p2-s4 102.320 85.300 SOURCE3 1
s6-p2-s6 95.800 98.200 SOURCE3 1
sh-p2-sh 105.800 98.500 SOURCE3 1
s -p2-s 113.120 106.600 SOURCE3 1
s -p2-s4 99.570 105.290 SOURCE3 1
s -p2-s6 99.150 106.930 SOURCE3 1
s -p2-sh 104.500 110.730 SOURCE3 2 0.0232
s -p2-ss 103.090 114.140 SOURCE3 4 5.9223
ss-p2-ss 106.390 97.900 SOURCE3 1
br-p3-br 65.960 103.540 SOURCE3 1 0.0000
br-p3-hp 43.060 96.360 SOURCE3 4 0.6701
c1-p3-c1 61.500 100.500 SOURCE3 1 0.0000
c1-p3-f 65.100 96.900 SOURCE2 1 0.0000
c1-p3-hp 44.980 97.670 SOURCE3 2 0.0000
c2-p3-c2 59.650 101.770 SOURCE3 3 0.0000
c2-p3-hp 44.060 97.850 SOURCE3 4 0.0000
c3-p3-c3 59.950 99.660 SOURCE3 40 0.9854
c3-p3-ca 59.600 101.940 SOURCE3 2 0.0000
c3-p3-cl 61.420 99.890 SOURCE3 1 0.0000
c3-p3-f 63.510 97.800 SOURCE2 1 0.0000
c3-p3-hp 43.910 97.660 SOURCE3 9 0.4096
c3-p3-n2 63.720 96.550 SOURCE3 2 0.0000
c3-p3-n3 62.780 101.180 SOURCE3 10 2.2338
c3-p3-n4 61.660 96.940 SOURCE3 6 0.4815
c3-p3-n 61.970 101.770 SOURCE3 12 2.4449
c3-p3-na 62.590 100.170 SOURCE3 4 0.0554
c3-p3-nh 61.770 104.500 SOURCE3 2 0.0000
c3-p3-no 62.270 96.980 SOURCE3 2 0.0000
c3-p3-o 62.860 111.670 SOURCE3 28 5.3387
c3-p3-oh 64.890 98.210 SOURCE3 2 0.0000
c3-p3-os 64.330 99.530 SOURCE3 3 1.7678
c3-p3-p3 57.790 100.310 SOURCE3 18 2.1836
c3-p3-p5 57.640 100.900 SOURCE3 10 2.7070
c3-p3-s4 76.740 98.880 SOURCE3 8 6.2235
c3-p3-s6 76.100 101.180 SOURCE3 12 6.4536
c3-p3-sh 75.720 98.710 SOURCE3 2 0.0000
c3-p3-ss 75.730 99.370 SOURCE3 2 0.0000
ca-p3-ca 60.550 99.860 SOURCE3 1 0.0000
ca-p3-hp 44.340 97.500 SOURCE3 2 0.0000
c -p3-c3 60.100 97.060 SOURCE3 3 1.1490
c -p3-c 58.350 100.900 SOURCE3 1 0.0000
c -p3-hp 43.390 96.550 SOURCE3 6 0.5223
cl-p3-cl 62.670 102.820 SOURCE3 1 0.0000
cl-p3-f 63.640 99.200 SOURCE2 1 0.0000
cl-p3-hp 44.110 96.300 SOURCE3 3 0.6203
c -p3-os 70.240 81.320 SOURCE3 1 0.0000
cx-p3-hp 44.010 95.200 SOURCE2 1 0.0000
f -p3-f 68.840 97.400 SOURCE2 8 1.6636
f -p3-hp 48.850 96.410 SOURCE3 2 0.0000
f -p3-n3 66.890 100.600 SOURCE2 1 0.0000
f -p3-os 67.790 102.200 SOURCE2 1 0.0000
f -p3-p3 59.520 97.200 SOURCE2 1 0.0000
hp-p3-hp 35.200 95.520 SOURCE3 44 2.4200
hp-p3-i 37.430 96.190 SOURCE3 4 0.6454
hp-p3-n1 49.970 92.980 HF/6-31G* 1
hp-p3-n2 46.470 98.280 SOURCE3 10 1.8860
hp-p3-n3 48.110 94.460 SOURCE3 2 0.0000
hp-p3-n4 45.300 93.210 SOURCE3 2 0.0000
hp-p3-n 47.100 95.150 SOURCE3 2 0.0000
hp-p3-na 46.750 97.270 SOURCE3 12 0.9318
hp-p3-nh 48.200 94.100 SOURCE3 2 0.0000
hp-p3-no 46.080 93.060 SOURCE3 2 0.0000
hp-p3-o 51.150 101.020 SOURCE3 2 0.0000
hp-p3-oh 49.120 95.950 SOURCE3 2 0.0000
hp-p3-os 48.580 97.350 SOURCE3 6 2.8326
hp-p3-p2 40.920 99.110 SOURCE3 16 4.3022
hp-p3-p3 40.500 95.520 SOURCE3 4 0.0844
hp-p3-p4 40.370 95.950 SOURCE3 6 0.0489
hp-p3-p5 40.510 95.540 SOURCE3 2 0.0000
hp-p3-s4 54.390 95.490 SOURCE3 2 0.0000
hp-p3-s6 55.380 92.950 SOURCE3 2 0.0000
hp-p3-sh 53.620 94.210 SOURCE3 2 0.0000
hp-p3-ss 53.780 94.610 SOURCE3 2 0.0000
i -p3-i 58.550 105.250 SOURCE3 1 0.0000
n1-p3-n1 73.380 90.440 HF/6-31G* 1
n2-p3-n2 64.560 103.460 SOURCE3 1 0.0000
n3-p3-n3 62.770 113.800 SOURCE3 1 0.0000
n3-p3-o 68.780 107.100 SOURCE3 4 0.0000
n3-p3-oh 68.930 98.360 SOURCE3 1
n4-p3-n4 61.460 100.530 SOURCE3 1 0.0000
na-p3-na 63.790 106.220 SOURCE3 1
nh-p3-nh 64.100 109.110 SOURCE3 1 0.0000
n -p3-n 64.000 104.580 SOURCE3 1
n -p3-o 68.400 104.990 SOURCE3 4 0.0000
no-p3-no 63.350 98.330 SOURCE3 1 0.0000
oh-p3-oh 68.360 104.480 SOURCE3 1 0.0000
o -p3-o 69.980 122.180 SOURCE3 2 7.8556
o -p3-p3 56.940 116.740 SOURCE3 14 0.7525
o -p3-p5 59.320 107.620 SOURCE3 4 0.0000
o -p3-s4 78.140 110.700 SOURCE3 4 0.7259
o -p3-s6 79.950 106.660 SOURCE3 6 3.4017
os-p3-os 67.300 106.650 SOURCE3 1 0.0000
p2-p3-p2 58.990 103.580 SOURCE3 1 0.0000
p3-p3-p3 56.870 105.310 SOURCE3 4 3.5864
p4-p3-p4 58.570 99.090 SOURCE3 1
p5-p3-p5 58.650 99.100 SOURCE3 1 0.0000
s4-p3-s4 100.040 98.260 SOURCE3 1 0.0000
s6-p3-s6 100.770 97.780 SOURCE3 1 0.0000
sh-p3-sh 93.590 107.580 SOURCE3 1 0.0000
s -p3-s 87.250 131.320 SOURCE3 1
ss-p3-ss 93.360 109.240 SOURCE3 1 0.0000
br-p4-br 65.640 110.410 SOURCE3 1
br-p4-o 60.420 124.800 SOURCE3 1
c2-p4-c2 59.340 104.210 SOURCE3 1
c2-p4-hp 44.230 99.500 SOURCE3 2 0.0000
c2-p4-o 63.010 113.590 SOURCE3 1
c3-p4-c3 59.460 102.550 SOURCE3 4 0.0192
c3-p4-n2 62.470 103.170 SOURCE3 1
c3-p4-n3 63.130 102.370 SOURCE3 1 0.0000
c3-p4-n4 60.000 99.570 SOURCE3 1 0.0000
c3-p4-n 62.290 103.260 SOURCE3 1 0.0000
c3-p4-na 60.600 117.670 SOURCE3 5 19.0404
c3-p4-nh 62.860 102.790 SOURCE3 1 0.0000
c3-p4-no 61.120 99.800 SOURCE3 3 0.2151
c3-p4-o 61.960 116.440 SOURCE3 25 2.6494
c3-p4-oh 65.550 98.560 SOURCE3 2 0.4558
c3-p4-os 65.800 98.010 SOURCE3 2 0.0931
c3-p4-p2 56.110 109.270 SOURCE3 1
c3-p4-p3 56.940 103.530 SOURCE3 1 0.0000
c3-p4-p4 60.790 102.120 SOURCE3 1
c3-p4-p5 56.380 104.150 SOURCE3 1
c3-p4-sh 75.720 100.170 SOURCE3 2 0.0815
c3-p4-ss 75.600 101.190 SOURCE3 1
ca-p4-ca 58.870 107.770 SOURCE3 1
ca-p4-o 63.970 111.640 SOURCE3 1
cl-p4-cl 62.460 103.510 SOURCE3 1 0.0000
cl-p4-o 61.910 116.530 SOURCE3 2 0.0000
hp-p4-hp 36.070 99.210 SOURCE3 4 6.4572
hp-p4-n1 48.330 99.910 HF/6-31G* 1
hp-p4-o 50.250 109.350 SOURCE3 6 10.8284
hp-p4-p3 39.650 98.960 SOURCE3 4 0.0000
hp-p4-s 49.200 110.240 SOURCE3 4 4.1081
i -p4-i 61.590 113.220 SOURCE3 2 6.7916
i -p4-o 60.270 110.220 SOURCE3 4 9.7726
n1-p4-n1 68.740 100.610 HF/6-31G* 1
n1-p4-o 67.970 114.590 HF/6-31G* 1
n2-p4-n2 66.360 102.540 SOURCE3 1
n2-p4-o 65.230 120.280 SOURCE3 1
n3-p4-o 67.920 113.270 SOURCE3 1 0.0000
n4-p4-o 63.230 107.610 SOURCE3 1 0.0000
na-p4-o 72.190 110.600 SOURCE3 5 1.3133
nh-p4-nh 69.560 95.300 SOURCE3 1 0.0000
nh-p4-o 66.920 115.860 SOURCE3 3 3.2712
n -p4-o 65.600 117.990 SOURCE3 1 0.0000
no-p4-o 63.000 114.690 SOURCE3 3 0.1070
oh-p4-oh 72.990 95.710 SOURCE3 1 0.0000
o -p4-o 72.010 117.220 SOURCE3 6 2.7792
o -p4-oh 68.540 117.390 SOURCE3 4 1.0083
o -p4-os 68.880 116.670 SOURCE3 4 0.6923
o -p4-p2 56.720 121.350 SOURCE3 1
o -p4-p3 57.580 114.000 SOURCE3 3 0.6663
o -p4-p4 61.640 116.430 SOURCE3 1
o -p4-p5 58.150 109.760 SOURCE3 1
o -p4-s4 72.350 112.190 SOURCE3 1
o -p4-s6 71.250 113.890 SOURCE3 1
o -p4-s 75.540 112.780 SOURCE3 2 0.0000
o -p4-sh 74.810 118.090 SOURCE3 1
os-p4-os 71.510 100.340 SOURCE3 1 0.0000
o -p4-ss 75.800 116.140 SOURCE3 4 1.0636
p2-p4-p2 56.350 110.710 SOURCE3 1
p3-p4-p3 54.380 114.980 SOURCE3 1 0.0000
p4-p4-p4 61.300 107.380 SOURCE3 1
p5-p4-p5 55.630 107.780 SOURCE3 1
s4-p4-s4 93.720 96.240 SOURCE3 1
s6-p4-s6 90.160 102.360 SOURCE3 1
sh-p4-sh 98.440 98.810 SOURCE3 1 0.0000
s -p4-s 93.540 106.300 SOURCE3 2 25.0119
ss-p4-ss 96.270 104.410 SOURCE3 1 0.0000
br-p5-br 67.070 103.380 SOURCE3 1 0.0000
br-p5-o 62.390 114.650 SOURCE3 3 1.0910
br-p5-oh 65.360 102.920 SOURCE3 4 0.5468
c1-p5-c1 62.070 102.890 SOURCE3 1 0.0000
c1-p5-o 64.450 115.770 SOURCE3 2 0.0000
c1-p5-oh 66.220 102.790 SOURCE3 2 0.0000
c2-p5-c2 57.300 106.560 SOURCE3 1
c2-p5-o 63.330 109.240 SOURCE4 7 2.2628
c2-p5-oh 64.000 101.690 SOURCE3 1
c2-p5-os 63.780 103.340 SOURCE3 1
c3-p5-c3 59.060 106.230 SOURCE3 14 2.6389
c3-p5-hp 43.230 103.620 SOURCE4 7 1.1616
c3-p5-n3 63.940 102.760 SOURCE3 1 0.0000
c3-p5-o 63.790 112.500 SOURCE3 23 4.4203
c3-p5-oh 65.260 101.560 SOURCE3 17 2.1803
c3-p5-os 65.840 100.770 SOURCE4 51 2.0928
c3-p5-p4 55.960 106.270 SOURCE3 1
c3-p5-s 75.870 113.400 SOURCE3 4 2.0067
c3-p5-ss 74.660 103.760 SOURCE3 1 0.0000
ca-p5-ca 59.290 107.530 SOURCE3 1
ca-p5-o 63.850 113.980 SOURCE3 1
ca-p5-oh 65.600 101.770 SOURCE3 1
ca-p5-os 65.310 103.750 SOURCE3 1
c -p5-c 57.470 104.160 SOURCE3 1
cl-p5-cl 62.400 103.700 SOURCE2 1 0.0000
cl-p5-o 62.360 115.320 SOURCE3 2 0.0000
cl-p5-oh 65.050 102.440 SOURCE3 2 0.0000
c -p5-o 63.510 107.190 SOURCE4 16 0.5711
c -p5-oh 63.500 102.120 SOURCE3 1
f -p5-f 67.910 99.960 SOURCE2 4 0.9197
f -p5-o 69.070 112.030 SOURCE4 7 0.5178
f -p5-oh 69.260 101.980 SOURCE3 2 0.0000
f -p5-os 69.530 102.700 SOURCE4 5 0.1524
f -p5-s 77.040 117.400 SOURCE2 1 0.0000
hp-p5-hp 34.260 101.090 SOURCE3 4 1.3036
hp-p5-n1 49.690 101.320 HF/6-31G* 1
hp-p5-o 48.280 116.580 SOURCE3 7 1.3282
hp-p5-oh 48.850 101.450 SOURCE3 5 0.9084
hp-p5-s 52.540 119.200 SOURCE2 1 0.0000
i -p5-i 57.350 107.170 SOURCE3 1 0.0000
i -p5-o 52.720 115.930 SOURCE3 3 0.0415
i -p5-oh 56.650 102.260 SOURCE3 4 1.9577
n1-p5-n1 73.170 101.550 HF/6-31G* 1
n1-p5-o 71.450 113.780 HF/6-31G* 1
n2-p5-n2 70.250 106.340 SOURCE3 1
n2-p5-o 70.800 113.530 SOURCE3 1
n2-p5-oh 71.420 102.400 SOURCE3 1
n3-p5-n3 68.510 103.370 SOURCE4 47 2.1009
n3-p5-nh 68.130 104.020 SOURCE4 5 1.8740
n3-p5-o 68.760 114.640 SOURCE4 76 2.2728
n3-p5-oh 69.420 104.180 SOURCE3 6 0.4373
n3-p5-os 70.640 101.940 SOURCE4 34 2.3553
n3-p5-s 78.990 117.120 SOURCE4 7 0.7109
n4-p5-n4 62.620 102.200 SOURCE3 1 0.0000
n4-p5-o 65.690 109.780 SOURCE3 5 2.7519
n4-p5-oh 67.490 98.480 SOURCE3 6 0.4104
n4-p5-os 69.210 94.550 SOURCE3 2 0.0000
na-p5-na 64.830 108.570 SOURCE3 1 0.0000
na-p5-o 67.730 113.430 SOURCE3 11 0.8968
na-p5-oh 68.960 102.070 SOURCE3 16 1.4144
na-p5-os 69.040 103.060 SOURCE3 4 0.7463
nh-p5-nh 69.500 99.510 SOURCE3 1 0.0000
nh-p5-o 67.300 118.910 SOURCE3 3 1.3237
nh-p5-oh 69.360 103.810 SOURCE3 2 0.0000
nh-p5-os 70.950 100.510 SOURCE3 2 0.0000
n -p5-n3 67.330 104.110 SOURCE4 11 1.4088
n -p5-n 66.800 103.090 SOURCE3 1 0.0000
n -p5-o 69.370 108.730 SOURCE4 5 0.2571
n -p5-oh 68.990 102.440 SOURCE3 4 0.0999
no-p5-no 64.570 95.680 SOURCE3 1 0.0000
no-p5-o 64.720 112.750 SOURCE3 4 3.3684
no-p5-oh 66.430 101.350 SOURCE3 2 0.0000
no-p5-os 66.640 101.700 SOURCE3 4 0.0565
n -p5-os 70.090 100.480 SOURCE3 2 0.0000
oh-p5-oh 71.250 102.450 SOURCE3 39 2.4223
oh-p5-os 71.770 102.370 SOURCE3 8 1.5063
oh-p5-p2 60.920 103.530 SOURCE3 1
oh-p5-p3 60.040 103.830 SOURCE3 13 0.4303
oh-p5-p4 60.070 101.790 SOURCE3 1
oh-p5-p5 64.950 100.450 SOURCE3 1
oh-p5-s4 81.520 103.240 SOURCE3 1
oh-p5-s6 82.230 101.480 SOURCE3 1
oh-p5-s 85.370 102.880 SOURCE3 3 1.6044
oh-p5-sh 80.940 101.410 SOURCE3 2 0.0000
oh-p5-ss 78.780 104.330 SOURCE3 6 2.0112
o -p5-o 73.530 115.800 SOURCE3 17 5.7902
o -p5-oh 69.980 115.260 SOURCE4 740 1.3004
o -p5-os 70.340 116.090 SOURCE3 35 3.2062
o -p5-p2 58.380 114.600 SOURCE3 1
o -p5-p3 57.310 115.480 SOURCE3 9 2.1084
o -p5-p4 56.910 114.660 SOURCE3 1
o -p5-p5 62.020 113.440 SOURCE3 1
o -p5-s4 80.110 110.230 SOURCE3 1
o -p5-s6 79.570 111.750 SOURCE3 1
o -p5-s 81.840 116.940 SOURCE3 3 2.9506
o -p5-sh 77.150 114.560 SOURCE3 3 1.7645
os-p5-os 72.510 101.770 SOURCE4 243 2.0816
os-p5-p3 60.190 103.670 SOURCE3 2 0.0000
os-p5-p5 63.870 104.480 SOURCE3 1
os-p5-s4 82.050 102.520 SOURCE3 1
os-p5-s6 82.310 101.890 SOURCE3 1
o -p5-ss 76.760 112.460 SOURCE3 6 2.7392
os-p5-s 80.280 117.280 SOURCE4 74 0.7542
os-p5-sh 79.910 104.590 SOURCE3 2 0.0000
os-p5-ss 79.620 102.650 SOURCE4 25 1.8093
p2-p5-p2 57.260 107.140 SOURCE3 1
p3-p5-p3 56.920 105.230 SOURCE3 3 5.1024
p4-p5-p4 57.300 101.620 SOURCE3 1
p5-p5-p5 59.250 112.720 SOURCE3 1
s6-p5-s6 98.920 105.180 SOURCE3 1
sh-p5-sh 97.210 104.560 SOURCE3 1 0.0000
sh-p5-ss 95.280 107.130 SOURCE3 1
s -p5-s 100.790 114.130 SOURCE3 1 0.0000
ss-p5-ss 93.470 109.610 SOURCE3 1 0.0000
cd-pc-n 68.330 90.800 SOURCE3 3 2.3423
cd-pc-na 68.730 90.180 SOURCE3 81 2.7619
cc-pd-n 68.330 90.800 SOURCE3 3 same_as_cd-pc-n
cc-pd-na 68.730 90.180 SOURCE3 81 same_as_cd-pc-na
c2-pe-ca 62.070 101.440 SOURCE3 3 0.7177
c2-pe-ce 61.820 103.010 SOURCE3 4 1.4470
c2-pe-cg 65.280 104.030 SOURCE3 3 3.8740
c2-pe-n2 71.820 94.140 SOURCE3 1
c2-pe-ne 66.880 98.700 SOURCE3 12 5.3383
c2-pe-o 65.620 115.160 SOURCE3 2 0.0149
c2-pe-p2 64.330 107.820 SOURCE3 1
c2-pe-pe 60.830 102.990 SOURCE3 9 8.2860
c2-pe-px 64.550 97.370 SOURCE3 4 0.6655
c2-pe-py 64.310 96.710 SOURCE3 4 1.2755
c2-pe-s 83.060 111.160 SOURCE3 2 0.0000
c2-pe-sx 77.900 95.110 SOURCE3 4 0.2676
c2-pe-sy 76.420 95.560 SOURCE3 2 0.0462
ca-pe-n2 65.480 102.030 SOURCE3 1 0.0000
ca-pe-o 64.570 106.880 SOURCE3 2 0.0018
ca-pe-p2 64.350 100.790 SOURCE3 1 0.0000
ca-pe-pf 61.170 99.700 SOURCE3 2 0.0000
ca-pe-s 81.050 107.930 SOURCE3 1 0.0000
c -pe-c2 61.660 97.300 SOURCE3 3 0.0335
ce-pe-n2 66.250 100.550 SOURCE3 1 0.0000
ce-pe-o 64.690 107.440 SOURCE3 1 0.0000
ce-pe-p2 64.930 99.560 SOURCE3 1 0.0000
ce-pe-s 82.230 105.540 SOURCE3 1 0.0000
cg-pe-n2 70.820 101.790 SOURCE3 1 0.0000
cg-pe-o 69.640 107.620 SOURCE3 1 0.0000
cg-pe-p2 66.260 104.680 SOURCE3 2 5.1435
cg-pe-s 85.560 108.600 SOURCE3 4 2.6981
n2-pe-n2 72.340 108.140 SOURCE3 1
n2-pe-ne 68.550 106.800 SOURCE3 6 4.5981
n2-pe-o 70.860 115.390 SOURCE3 1 0.0000
n2-pe-p2 66.740 111.600 SOURCE3 1
n2-pe-pe 61.500 109.400 SOURCE3 1 0.0000
n2-pe-px 63.500 110.300 SOURCE3 3 6.0548
n2-pe-py 68.340 93.680 SOURCE3 1 0.0000
n2-pe-s 86.860 114.840 SOURCE3 3 3.6512
n2-pe-sx 79.730 97.830 SOURCE3 1 0.0000
n2-pe-sy 78.100 98.140 SOURCE3 1 0.0000
ne-pe-o 68.170 110.240 SOURCE3 3 3.8478
ne-pe-p2 66.630 104.480 SOURCE3 2 7.1207
ne-pe-s 85.380 109.190 SOURCE3 5 3.6708
o -pe-o 70.340 119.960 SOURCE3 1 0.0000
o -pe-p2 66.560 114.230 SOURCE3 1 0.0000
o -pe-pe 53.630 145.960 SOURCE3 1 0.0000
o -pe-px 65.790 104.370 SOURCE3 1 0.0000
o -pe-py 65.210 104.490 SOURCE3 1 0.0000
o -pe-s 86.750 117.420 SOURCE3 2 0.0426
o -pe-sx 76.900 106.590 SOURCE3 1 0.0000
o -pe-sy 75.980 105.040 SOURCE3 1 0.0000
p2-pe-pe 65.430 98.240 SOURCE3 1 0.0000
p2-pe-px 63.970 108.280 SOURCE3 2 6.2959
p2-pe-py 62.850 110.870 SOURCE3 3 8.1645
p2-pe-s 85.370 111.280 SOURCE3 1 0.0000
p2-pe-sx 81.920 95.730 SOURCE3 1 0.0000
p2-pe-sy 80.670 95.950 SOURCE3 1 0.0000
pe-pe-s 80.550 107.910 SOURCE3 2 1.5577
px-pe-s 83.060 107.620 SOURCE3 2 3.7266
py-pe-s 82.090 108.730 SOURCE3 3 5.3201
s -pe-s 88.130 178.440 SOURCE3 1 0.0000
s -pe-sx 99.120 108.320 SOURCE3 2 3.0318
s -pe-sy 98.190 106.930 SOURCE3 1 0.0000
c2-pf-ca 62.070 101.440 SOURCE3 3 same_as_c2-pe-ca
c2-pf-cf 61.820 103.010 SOURCE3 4 same_as_c2-pe-ce
c2-pf-ch 65.280 104.030 SOURCE3 3 same_as_c2-pe-cg
c2-pf-n2 71.820 94.140 SOURCE3 1 same_as_c2-pe-n2
c2-pf-nf 66.880 98.700 SOURCE3 12 same_as_c2-pe-ne
c2-pf-o 65.620 115.160 SOURCE3 2 same_as_c2-pe-o
c2-pf-p2 64.330 107.820 SOURCE3 1 same_as_c2-pe-p2
c2-pf-pf 60.830 102.990 SOURCE3 9 same_as_c2-pe-pe
c2-pf-px 64.550 97.370 SOURCE3 4 same_as_c2-pe-px
c2-pf-py 64.310 96.710 SOURCE3 4 same_as_c2-pe-py
c2-pf-s 83.060 111.160 SOURCE3 2 same_as_c2-pe-s
c2-pf-sx 77.900 95.110 SOURCE3 4 same_as_c2-pe-sx
c2-pf-sy 76.420 95.560 SOURCE3 2 same_as_c2-pe-sy
ca-pf-n2 65.480 102.030 SOURCE3 1 same_as_ca-pe-n2
ca-pf-o 64.570 106.880 SOURCE3 2 same_as_ca-pe-o
ca-pf-p2 64.350 100.790 SOURCE3 1 same_as_ca-pe-p2
ca-pf-pe 61.170 99.700 SOURCE3 2 0.0000
ca-pf-s 81.050 107.930 SOURCE3 1 same_as_ca-pe-s
c -pf-c2 61.660 97.300 SOURCE3 3 same_as_c-pe-c2
cf-pf-n2 66.250 100.550 SOURCE3 1 same_as_ce-pe-n2
cf-pf-o 64.690 107.440 SOURCE3 1 same_as_ce-pe-o
cf-pf-p2 64.930 99.560 SOURCE3 1 same_as_ce-pe-p2
cf-pf-s 82.230 105.540 SOURCE3 1 same_as_ce-pe-s
ch-pf-n2 70.820 101.790 SOURCE3 1 same_as_cg-pe-n2
ch-pf-o 69.640 107.620 SOURCE3 1 same_as_cg-pe-o
ch-pf-p2 66.260 104.680 SOURCE3 2 same_as_cg-pe-p2
ch-pf-s 85.560 108.600 SOURCE3 4 same_as_cg-pe-s
n2-pf-n2 72.340 108.140 SOURCE3 1 same_as_n2-pe-n2
n2-pf-nf 68.550 106.800 SOURCE3 6 same_as_n2-pe-ne
n2-pf-o 70.860 115.390 SOURCE3 1 same_as_n2-pe-o
n2-pf-p2 66.740 111.600 SOURCE3 1 same_as_n2-pe-p2
n2-pf-pf 61.500 109.400 SOURCE3 1 same_as_n2-pe-pe
n2-pf-px 63.500 110.300 SOURCE3 3 same_as_n2-pe-px
n2-pf-py 68.340 93.680 SOURCE3 1 same_as_n2-pe-py
n2-pf-s 86.860 114.840 SOURCE3 3 same_as_n2-pe-s
n2-pf-sx 79.730 97.830 SOURCE3 1 same_as_n2-pe-sx
n2-pf-sy 78.100 98.140 SOURCE3 1 same_as_n2-pe-sy
nf-pf-o 68.170 110.240 SOURCE3 3 same_as_ne-pe-o
nf-pf-p2 66.630 104.480 SOURCE3 2 same_as_ne-pe-p2
nf-pf-s 85.380 109.190 SOURCE3 5 same_as_ne-pe-s
o -pf-o 70.340 119.960 SOURCE3 1 same_as_o-pe-o
o -pf-p2 66.560 114.230 SOURCE3 1 same_as_o-pe-p2
o -pf-pf 53.630 145.960 SOURCE3 1 same_as_o-pe-pe
o -pf-px 65.790 104.370 SOURCE3 1 same_as_o-pe-px
o -pf-py 65.210 104.490 SOURCE3 1 same_as_o-pe-py
o -pf-s 86.750 117.420 SOURCE3 2 same_as_o-pe-s
o -pf-sx 76.900 106.590 SOURCE3 1 same_as_o-pe-sx
o -pf-sy 75.980 105.040 SOURCE3 1 same_as_o-pe-sy
p2-pf-pf 65.430 98.240 SOURCE3 1 same_as_p2-pe-pe
p2-pf-px 63.970 108.280 SOURCE3 2 same_as_p2-pe-px
p2-pf-py 62.850 110.870 SOURCE3 3 same_as_p2-pe-py
p2-pf-s 85.370 111.280 SOURCE3 1 same_as_p2-pe-s
p2-pf-sx 81.920 95.730 SOURCE3 1 same_as_p2-pe-sx
p2-pf-sy 80.670 95.950 SOURCE3 1 same_as_p2-pe-sy
pf-pf-s 80.550 107.910 SOURCE3 2 same_as_pe-pe-s
px-pf-s 83.060 107.620 SOURCE3 2 same_as_px-pe-s
py-pf-s 82.090 108.730 SOURCE3 3 same_as_py-pe-s
s -pf-s 88.130 178.440 SOURCE3 1 same_as_s-pe-s
s -pf-sx 99.120 108.320 SOURCE3 2 same_as_s-pe-sx
s -pf-sy 98.190 106.930 SOURCE3 1 same_as_s-pe-sy
c3-px-ca 59.090 104.790 SOURCE3 1 0.0000
c3-px-ce 59.140 104.860 SOURCE3 4 0.6354
c3-px-cf 59.140 104.860 SOURCE3 4 same_as_c3-px-ce
c3-px-ne 63.210 102.460 SOURCE3 7 1.8685
c3-px-nf 63.210 102.460 SOURCE3 7 same_as_c3-px-ne
c3-px-o 62.960 113.680 SOURCE3 28 4.8990
c3-px-pe 60.390 105.730 SOURCE3 10 4.4059
c3-px-pf 60.390 105.730 SOURCE3 10 same_as_c3-px-pe
c3-px-py 57.460 103.110 SOURCE3 3 0.8680
c3-px-sx 72.950 99.550 SOURCE3 1 0.0000
c3-px-sy 71.410 103.410 SOURCE3 1 0.0000
ca-px-ca 59.260 104.150 SOURCE3 2 3.6168
ca-px-o 64.720 107.500 SOURCE3 5 5.7355
c -px-c3 58.650 101.720 SOURCE3 1 0.0000
ce-px-ce 59.370 104.210 SOURCE3 1 0.0000
ce-px-o 63.000 113.790 SOURCE3 6 0.3877
cf-px-cf 59.370 104.210 SOURCE3 1 same_as_ce-px-ce
cf-px-o 63.000 113.790 SOURCE3 6 same_as_ce-px-o
c -px-o 60.710 114.470 SOURCE3 1 0.0000
ne-px-ne 66.990 103.220 SOURCE3 2 0.6807
ne-px-o 67.560 114.130 SOURCE3 11 8.9737
nf-px-nf 66.990 103.220 SOURCE3 2 same_as_ne-px-ne
nf-px-o 67.560 114.130 SOURCE3 11 same_as_ne-px-o
o -px-pe 62.400 116.500 SOURCE3 12 8.2925
o -px-pf 62.400 116.500 SOURCE3 12 same_as_o-px-pe
o -px-py 57.960 114.200 SOURCE3 5 1.7165
o -px-sx 72.440 112.810 SOURCE3 3 0.8799
o -px-sy 71.990 113.540 SOURCE3 3 0.5010
pe-px-pe 61.250 110.710 SOURCE3 1 0.0000
pf-px-pf 61.250 110.710 SOURCE3 1 same_as_pe-px-pe
py-px-py 56.600 107.780 SOURCE3 1 0.0000
sx-px-sx 94.100 96.240 SOURCE3 1 0.0000
sy-px-sy 90.960 102.360 SOURCE3 1 0.0000
c3-py-n4 59.670 103.830 SOURCE3 4 0.0000
c3-py-na 61.950 106.890 SOURCE3 2 0.0000
c3-py-o 62.250 117.870 SOURCE3 13 2.3554
c3-py-oh 65.880 100.160 SOURCE3 2 0.0000
c3-py-os 64.170 105.390 SOURCE3 1 0.0000
c3-py-px 56.690 106.270 SOURCE3 2 0.0000
c3-py-py 54.980 113.970 SOURCE3 10 1.6346
c3-py-sx 70.270 106.360 SOURCE3 4 0.0000
ca-py-ca 59.130 107.550 SOURCE3 1 0.0000
ca-py-o 63.640 113.980 SOURCE3 3 0.5309
ca-py-oh 65.370 102.680 SOURCE4 5 1.2945
ca-py-os 64.980 103.750 SOURCE3 2 0.0000
c -py-c3 57.070 110.360 SOURCE3 1 0.0000
c -py-c 57.910 104.200 SOURCE3 1 0.0000
ce-py-ce 59.600 106.540 SOURCE3 1 0.0000
ce-py-o 64.310 112.160 SOURCE3 5 3.2594
ce-py-oh 64.850 104.770 SOURCE3 6 2.1852
ce-py-os 65.240 103.340 SOURCE3 2 0.0000
cf-py-cf 59.600 106.540 SOURCE3 1 same_as_ce-py-ce
cf-py-o 64.310 112.160 SOURCE3 5 same_as_ce-py-o
cf-py-oh 64.850 104.770 SOURCE3 6 same_as_ce-py-oh
cf-py-os 65.240 103.340 SOURCE3 2 same_as_ce-py-os
c -py-o 61.560 115.250 SOURCE3 6 2.6519
c -py-oh 63.980 102.140 SOURCE3 6 1.0654
c -py-os 66.040 95.740 SOURCE3 3 9.0999
n3-py-ne 67.010 108.440 SOURCE4 12 0.9498
n4-py-o 62.060 115.580 SOURCE3 4 0.0000
n4-py-py 79.860 55.100 SOURCE3 4 0.0000
na-py-o 65.180 122.400 SOURCE3 2 0.0000
na-py-py 85.440 50.880 SOURCE3 2 0.0000
ne-py-ne 69.540 106.290 SOURCE3 1 0.0000
ne-py-o 70.320 113.210 SOURCE3 15 3.8894
ne-py-oh 70.530 104.700 SOURCE3 26 2.7513
ne-py-os 71.610 101.330 SOURCE3 2 0.0000
nf-py-nf 69.540 106.290 SOURCE3 1 same_as_ne-py-ne
nf-py-o 70.320 113.210 SOURCE3 15 same_as_ne-py-o
nf-py-oh 70.530 104.700 SOURCE3 26 same_as_ne-py-oh
nf-py-os 71.610 101.330 SOURCE3 2 same_as_ne-py-os
oh-py-oh 72.010 101.780 SOURCE3 35 2.2937
oh-py-pe 64.390 104.840 SOURCE3 22 2.0337
oh-py-pf 64.390 104.840 SOURCE3 22 same_as_oh-py-pe
oh-py-px 60.300 104.300 SOURCE3 8 1.2772
oh-py-py 61.760 100.450 SOURCE3 6 0.0000
oh-py-sx 75.730 100.940 SOURCE3 4 0.0000
oh-py-sy 77.890 101.470 SOURCE3 6 0.2490
o -py-oh 69.900 116.140 SOURCE3 79 2.1455
o -py-os 69.600 116.790 SOURCE3 17 1.3534
o -py-pe 62.460 114.560 SOURCE3 12 3.6114
o -py-pf 62.460 114.560 SOURCE3 12 same_as_o-py-pe
o -py-px 58.710 111.370 SOURCE3 5 0.3803
o -py-py 56.790 120.430 SOURCE3 16 6.0629
os-py-os 72.020 101.250 SOURCE3 8 2.0860
os-py-py 60.540 104.480 SOURCE3 4 0.0000
os-py-sx 74.640 103.860 SOURCE3 2 0.0000
os-py-sy 77.620 102.120 SOURCE3 2 0.0000
o -py-sx 70.140 118.560 SOURCE3 7 6.2976
o -py-sy 74.750 111.710 SOURCE3 5 1.1937
pe-py-pe 61.640 107.140 SOURCE3 1 0.0000
pf-py-pf 61.640 107.140 SOURCE3 1 same_as_pe-py-pe
py-py-py 55.680 112.700 SOURCE3 1 0.0000
py-py-sx 93.740 61.540 SOURCE3 4 0.0000
sy-py-sy 92.490 105.170 SOURCE3 1 0.0000
c1-s2-o 41.150 117.250 SOURCE3 1 0.0000
c2-s2-n2 42.960 110.840 SOURCE3 1 0.0000
c2-s2-o 41.410 114.700 SOURCE2 1 0.0000
cl-s2-n1 35.940 117.700 SOURCE2 1 0.0000
f -s2-n1 41.390 116.900 SOURCE2 1 0.0000
n1-s2-o 45.710 108.460 HF/6-31G* 1
n2-s2-o 42.500 121.200 SOURCE2 2 0.8000
o -s2-o 42.540 116.170 SOURCE3 1 0.0000
o -s2-s 50.510 118.300 SOURCE2 1 0.0000
s -s2-s 63.640 115.040 SOURCE3 1 0.0000
br-s4-br 40.430 98.020 SOURCE3 1
br-s4-c3 38.910 92.980 SOURCE3 1 0.0000
br-s4-o 37.040 112.070 SOURCE3 1 0.0000
c1-s4-c1 40.890 93.550 SOURCE3 1 0.0000
c1-s4-o 41.280 110.360 SOURCE3 2 0.0000
c2-s4-c2 38.790 102.290 SOURCE3 1
c2-s4-c3 39.720 94.950 SOURCE3 1
c2-s4-o 41.680 107.090 SOURCE3 1
c3-s4-c3 38.840 96.820 SOURCE3 11 1.5580
c3-s4-ca 39.410 95.000 SOURCE3 1
c3-s4-f 41.500 91.700 SOURCE3 1 0.0000
c3-s4-hs 29.130 90.600 SOURCE3 1 0.0000
c3-s4-i 33.080 90.530 SOURCE3 1 0.0000
c3-s4-n2 43.220 90.590 SOURCE3 1
c3-s4-n3 40.780 94.490 SOURCE3 4 1.5570
c3-s4-n 40.220 96.070 SOURCE3 4 1.0354
c3-s4-n4 38.790 92.470 SOURCE3 1 0.0000
c3-s4-na 40.740 93.070 SOURCE3 10 1.8813
c3-s4-nh 40.360 97.080 SOURCE3 1 0.0000
c3-s4-no 39.130 89.530 SOURCE3 1 0.0000
c3-s4-o 41.060 106.210 SOURCE3 60 2.0426
c3-s4-oh 42.680 90.250 SOURCE4 8 0.3023
c3-s4-os 42.690 90.060 SOURCE3 4 0.4484
c3-s4-p2 37.780 94.370 SOURCE3 1
c3-s4-p3 38.650 96.540 SOURCE3 4 1.3634
c3-s4-p4 36.430 97.400 SOURCE3 1
c3-s4-p5 38.720 99.180 SOURCE3 1
c3-s4-s4 50.930 89.500 SOURCE3 1
c3-s4-s 48.550 98.720 SOURCE3 2 0.0185
c3-s4-s6 48.800 97.480 SOURCE3 1
c3-s4-sh 48.100 94.660 SOURCE3 1 0.0000
c3-s4-ss 47.970 95.310 SOURCE3 3 1.4101
ca-s4-ca 39.580 95.210 SOURCE3 1
ca-s4-o 41.300 106.630 SOURCE3 1
c -s4-c3 38.500 95.070 SOURCE3 1
c -s4-c 39.630 86.830 SOURCE3 1
cl-s4-cl 38.990 97.680 SOURCE3 1 0.0000
cl-s4-o 39.110 108.340 SOURCE3 2 0.0000
c -s4-o 40.030 106.170 SOURCE3 1
cx-s4-cx 54.250 48.800 SOURCE2 1 0.0000
cx-s4-o 40.110 110.000 SOURCE2 1 0.0000
f -s4-f 43.790 92.710 SOURCE2 3 0.1490
f -s4-o 43.870 106.810 SOURCE2 2 0.0100
f -s4-s 47.340 107.500 SOURCE2 1 0.0000
hs-s4-hs 23.650 87.000 SOURCE3 2 0.0202
hs-s4-n1 32.050 90.510 HF/6-31G* 1
hs-s4-o 31.160 110.270 SOURCE3 5 0.1908
i -s4-i 34.070 97.290 SOURCE3 1
i -s4-o 29.610 113.910 SOURCE3 1 0.0000
n1-s4-n1 45.300 94.020 HF/6-31G* 1
n1-s4-o 43.950 110.090 HF/6-31G* 1
n2-s4-n2 47.410 90.170 SOURCE3 1
n2-s4-o 45.130 107.570 SOURCE3 1
n3-s4-n3 43.100 91.190 SOURCE3 1 0.0000
n3-s4-o 42.290 109.070 SOURCE3 6 2.3605
n4-s4-n4 37.790 94.610 SOURCE3 1 0.0000
n4-s4-o 39.520 104.910 SOURCE3 3 0.4370
na-s4-na 39.810 103.100 SOURCE3 1
na-s4-o 41.620 109.750 SOURCE3 10 2.6919
nh-s4-nh 43.150 92.240 SOURCE3 1 0.0000
nh-s4-o 42.790 107.540 SOURCE3 3 0.0401
n -s4-n 42.570 91.300 SOURCE3 1
n -s4-o 42.600 105.700 SOURCE3 4 1.6857
no-s4-no 39.760 83.400 SOURCE3 1 0.0000
no-s4-o 39.370 103.580 SOURCE3 3 1.5109
oh-s4-oh 43.170 100.340 SOURCE3 1
o -s4-o 46.570 110.610 SOURCE3 5 3.6413
o -s4-oh 43.430 110.130 SOURCE4 10 0.5760
o -s4-os 43.590 109.020 SOURCE3 8 1.5005
o -s4-p2 37.660 106.770 SOURCE3 1
o -s4-p3 39.430 106.510 SOURCE3 8 4.0943
o -s4-p4 37.270 103.360 SOURCE3 1
o -s4-p5 42.180 96.950 SOURCE3 1
o -s4-s4 50.530 104.550 SOURCE3 1
o -s4-s 48.850 112.220 SOURCE3 4 2.8682
o -s4-s6 50.940 102.840 SOURCE3 1
o -s4-sh 47.960 107.510 SOURCE3 3 0.7511
os-s4-os 44.590 93.680 SOURCE3 2 2.4166
o -s4-ss 47.560 109.490 SOURCE3 5 1.8509
p2-s4-p2 38.360 92.620 SOURCE3 1
p3-s4-p3 39.590 95.710 SOURCE3 2 1.2239
p5-s4-p5 40.900 93.860 SOURCE3 1
s4-s4-s4 65.560 90.170 SOURCE3 1
s4-s4-s6 65.560 90.170 SOURCE3 1
s6-s4-s6 64.380 93.520 SOURCE3 1
sh-s4-sh 58.920 102.760 SOURCE3 1 0.0000
sh-s4-ss 58.980 102.640 SOURCE3 1
s -s4-s 60.000 108.080 SOURCE3 1 0.0000
ss-s4-ss 61.190 95.470 SOURCE3 1 0.0000
br-s6-br 41.990 101.570 SOURCE3 1 0.0000
br-s6-c3 39.570 98.990 SOURCE3 1 0.0000
br-s6-f 39.450 100.600 SOURCE2 1 0.0000
br-s6-o 39.980 107.580 SOURCE3 6 0.3000
c1-s6-c1 40.100 99.990 SOURCE3 1 0.0000
c1-s6-o 42.610 108.230 SOURCE3 4 0.0000
c2-s6-c2 38.710 102.750 SOURCE3 1
c2-s6-c3 38.310 104.050 SOURCE3 1
c2-s6-o 42.250 106.580 SOURCE3 1
c3-s6-c3 38.390 102.830 SOURCE3 7 1.2531
c3-s6-ca 38.480 103.170 SOURCE3 1
c3-s6-cy 39.140 94.570 SOURCE4 8 0.4183
c3-s6-f 41.130 97.110 SOURCE3 1 0.0000
c3-s6-hs 28.120 100.620 SOURCE3 1 0.0000
c3-s6-i 31.800 97.740 SOURCE3 1 0.0000
c3-s6-n2 39.680 112.950 SOURCE4 11 0.7920
c3-s6-n3 41.120 101.380 SOURCE4 60 0.9507
c3-s6-n 39.940 102.970 SOURCE3 4 0.8785
c3-s6-n4 38.370 99.400 SOURCE3 3 0.4695
c3-s6-na 39.840 102.810 SOURCE3 10 3.1256
c3-s6-nh 39.880 104.310 SOURCE4 34 1.5848
c3-s6-no 37.590 99.570 SOURCE3 1 0.0000
c3-s6-o 41.660 108.320 SOURCE3 112 1.8014
c3-s6-oh 42.370 98.600 SOURCE4 42 0.8366
c3-s6-os 42.970 96.320 SOURCE4 30 0.4539
c3-s6-p2 35.860 106.470 SOURCE3 1
c3-s6-p3 37.690 103.400 SOURCE3 3 0.8516
c3-s6-p4 35.150 104.120 SOURCE3 1
c3-s6-p5 38.150 103.460 SOURCE3 1
c3-s6-s4 48.920 98.100 SOURCE3 1
c3-s6-s 48.070 104.500 SOURCE3 1 0.0000
c3-s6-s6 47.990 101.950 SOURCE3 1
c3-s6-sh 47.570 101.840 SOURCE3 1 0.0000
c3-s6-ss 47.260 102.470 SOURCE3 3 1.7451
ca-s6-ca 38.670 103.080 SOURCE3 1
ca-s6-o 42.780 104.070 SOURCE4 59 0.5636
c -s6-c3 37.620 101.240 SOURCE3 1
c -s6-c 36.960 99.820 SOURCE3 1
cc-s6-o 42.850 103.630 SOURCE4 9 0.5934
cl-s6-cl 38.290 101.250 SOURCE3 1 0.0000
cl-s6-f 38.940 99.000 SOURCE2 1 0.0000
cl-s6-o 39.360 107.660 SOURCE3 4 0.0000
c -s6-o 40.020 107.970 SOURCE3 1
c -s6-os 40.270 102.120 SOURCE3 1
cx-s6-cx 53.940 54.700 SOURCE2 1 0.0000
cy-s6-o 39.940 110.220 SOURCE4 20 1.1009
f -s6-f 44.300 94.700 SOURCE2 3 0.9899
f -s6-o 45.290 106.480 SOURCE3 2 0.0000
hs-s6-hs 22.430 99.020 SOURCE3 2 0.0595
hs-s6-n1 34.230 97.270 HF/6-31G* 1
hs-s6-o 32.480 107.600 SOURCE3 10 0.0343
i -s6-i 33.730 99.250 SOURCE3 1
i -s6-o 29.870 109.740 SOURCE3 2 0.0000
n1-s6-n1 52.370 95.520 HF/6-31G* 1
n1-s6-o 49.300 107.520 HF/6-31G* 1
n2-s6-n2 47.050 98.610 SOURCE3 1
n2-s6-o 45.100 116.410 SOURCE3 3 5.0830
n2-s6-oh 44.890 106.960 SOURCE3 2 0.0000
n2-s6-os 45.860 103.250 SOURCE3 1
n3-s6-n3 44.730 98.570 SOURCE4 7 0.2690
n3-s6-o 45.610 106.800 SOURCE3 14 1.7908
n3-s6-os 45.580 99.260 SOURCE4 8 0.5141
n4-s6-n4 37.520 101.850 SOURCE3 1 0.0000
n4-s6-o 41.190 102.920 SOURCE3 10 1.5434
na-s6-na 42.390 98.040 SOURCE3 1
na-s6-o 44.090 105.670 SOURCE3 20 0.8019
nh-s6-nh 43.940 94.560 SOURCE3 1 0.0000
nh-s6-o 43.940 109.120 SOURCE3 6 0.9556
n -s6-n 41.410 104.160 SOURCE3 1
n -s6-o 44.260 105.910 SOURCE3 8 0.2953
no-s6-no 38.320 91.630 SOURCE3 1 0.0000
no-s6-o 39.210 107.430 SOURCE3 6 1.5494
n -s6-os 44.300 99.230 SOURCE4 5 0.9794
oh-s6-oh 46.090 100.340 SOURCE3 6 0.0076
oh-s6-os 47.130 96.620 SOURCE4 26 0.6688
oh-s6-p2 37.140 109.670 SOURCE3 2 0.0000
o -s6-o 46.660 119.730 SOURCE4 324 2.0530
o -s6-oh 46.380 108.210 SOURCE3 18 0.7437
o -s6-os 46.660 107.840 SOURCE3 12 0.7025
o -s6-p2 37.890 106.610 SOURCE3 1
o -s6-p3 39.630 107.070 SOURCE3 22 1.0550
o -s6-p4 36.540 105.670 SOURCE3 1
o -s6-p5 40.380 106.640 SOURCE3 1
o -s6-s4 49.910 107.850 SOURCE3 1
o -s6-s 50.300 110.290 SOURCE3 6 2.2405
o -s6-s6 50.330 106.070 SOURCE3 1
o -s6-sh 49.520 106.810 SOURCE3 6 0.6292
os-s6-os 46.800 98.700 SOURCE3 1 0.0000
o -s6-ss 49.150 107.430 SOURCE3 10 1.1423
p3-s6-p3 37.080 110.170 SOURCE3 4 5.3678
p5-s6-p5 38.770 104.490 SOURCE3 1
s4-s6-s4 61.650 101.990 SOURCE3 1
s4-s6-s6 65.560 90.170 SOURCE3 1
s6-s6-s6 61.260 103.290 SOURCE3 1
sh-s6-sh 59.550 106.430 SOURCE3 1 0.0000
sh-s6-ss 60.490 102.640 SOURCE3 1
s -s6-s 60.770 109.340 SOURCE3 1 0.0000
ss-s6-ss 60.590 101.820 SOURCE3 1 0.0000
br-sh-hs 27.240 95.640 SOURCE3 1 0.0000
c1-sh-hs 30.170 95.990 calculated_based_on_C#C-SH 0
c2-sh-hs 28.660 97.080 SOURCE4 5 0.3132
c3-sh-hs 28.120 96.600 SOURCE3 12 0.8009
ca-sh-hs 28.980 94.840 SOURCE4 13 0.4130
cc-sh-hs 29.040 95.380 SOURCE4 8 1.1410
c -sh-hs 28.760 96.070 SOURCE3 6 1.1164
f -sh-hs 30.090 96.500 SOURCE3 1 0.0000
hs-sh-hs 23.430 93.720 SOURCE3 3 0.4777
hs-sh-i 23.210 96.440 SOURCE3 1 0.0000
hs-sh-n1 32.340 93.510 HF/6-31G* 1
hs-sh-n2 30.110 95.820 SOURCE3 5 3.1495
hs-sh-n 30.290 95.590 SOURCE3 4 3.9065
hs-sh-n3 30.070 95.980 SOURCE3 3 1.1735
hs-sh-n4 29.500 93.130 SOURCE3 3 0.1675
hs-sh-na 30.110 97.380 SOURCE3 9 1.0223
hs-sh-nh 29.730 101.110 SOURCE3 1 0.0000
hs-sh-no 29.630 92.930 SOURCE3 1 0.0000
hs-sh-o 30.170 109.230 SOURCE3 2 0.0068
hs-sh-oh 30.500 98.640 SOURCE3 2 0.0605
hs-sh-os 30.880 98.150 SOURCE3 3 0.1661
hs-sh-p2 27.940 99.120 SOURCE3 10 5.4110
hs-sh-p3 26.260 95.810 SOURCE3 3 0.4396
hs-sh-p4 26.700 94.220 SOURCE3 4 0.7605
hs-sh-p5 27.090 94.520 SOURCE3 3 0.5589
hs-sh-s 32.420 102.870 SOURCE3 2 0.0000
hs-sh-s4 33.290 92.160 SOURCE3 3 1.6519
hs-sh-s6 33.980 93.830 SOURCE3 3 1.2561
hs-sh-sh 33.890 99.070 SOURCE3 2 0.0000
hs-sh-ss 33.730 99.170 SOURCE3 3 0.2457
br-ss-br 41.920 102.920 SOURCE3 1 0.0000
br-ss-c3 39.460 99.030 SOURCE3 1 0.0000
c1-ss-c1 41.480 98.300 SOURCE2 1 0.0000
c1-ss-c3 39.350 99.900 SOURCE2 1 0.0000
c2-ss-c2 39.870 99.560 SOURCE3 1 0.0000
c2-ss-c3 38.710 100.370 SOURCE4 100 2.3280
c2-ss-cy 40.860 88.610 SOURCE4 27 0.4481
c2-ss-n2 40.330 106.760 SOURCE3 1 0.0000
c2-ss-na 40.680 100.510 SOURCE3 6 6.9702
c2-ss-os 43.660 89.760 SOURCE3 1 0.0000
c2-ss-ss 51.300 92.260 SOURCE3 1 0.0000
c3-ss-c3 37.940 99.920 SOURCE3 14 2.0723
c3-ss-ca 38.040 102.120 SOURCE4 161 1.3084
c3-ss-cc 38.610 100.850 SOURCE4 74 1.3149
c3-ss-cd 38.730 100.210 SOURCE4 13 1.3340
c3-ss-cl 37.940 99.400 SOURCE2 1 0.0000
c3-ss-cy 38.750 94.320 SOURCE4 62 0.3646
c3-ss-f 39.670 97.490 SOURCE3 1 0.0000
c3-ss-i 35.060 100.000 SOURCE3 1 0.0000
c3-ss-n1 41.250 98.440 HF/6-31G* 1
c3-ss-n2 41.260 96.420 SOURCE3 5 1.3604
c3-ss-n3 40.110 98.830 SOURCE3 3 0.2909
c3-ss-n 39.860 100.300 SOURCE3 4 0.6579
c3-ss-n4 39.380 97.790 SOURCE3 3 0.2002
c3-ss-na 39.740 100.140 SOURCE3 12 1.7415
c3-ss-nh 39.890 100.630 SOURCE3 1 0.0000
c3-ss-no 39.050 98.620 SOURCE3 1 0.0000
c3-ss-o 40.460 106.600 SOURCE3 2 1.6714
c3-ss-oh 40.850 98.280 SOURCE3 2 1.4326
c3-ss-os 40.650 98.210 SOURCE3 4 1.7097
c3-ss-p2 39.660 98.410 SOURCE3 8 0.9454
c3-ss-p3 37.720 98.700 SOURCE3 3 0.0356
c3-ss-p4 38.030 98.160 SOURCE3 4 0.1361
c3-ss-p5 37.500 100.220 SOURCE4 23 1.1410
c3-ss-s4 47.600 96.370 SOURCE3 3 0.0202
c3-ss-s 47.470 101.900 SOURCE3 1 0.0000
c3-ss-s6 48.260 96.760 SOURCE3 3 1.5680
c3-ss-sh 47.800 101.930 SOURCE3 1 0.0000
c3-ss-ss 47.780 103.100 SOURCE4 70 1.3377
ca-ss-ca 39.270 98.710 SOURCE4 97 1.2321
ca-ss-cc 41.730 89.010 SOURCE4 88 1.2324
ca-ss-cd 41.420 90.360 SOURCE4 46 0.9833
ca-ss-cl 37.980 101.050 SOURCE3 1 0.0000
ca-ss-n 41.150 97.160 SOURCE3 1
ca-ss-na 40.520 99.320 SOURCE3 1
ca-ss-nc 43.300 94.760 SOURCE3 1 0.0000
ca-ss-nd 43.300 94.760 SOURCE3 1 same_as_ca-ss-nc
ca-ss-ss 47.820 104.900 SOURCE4 19 0.8743
c -ss-c2 41.060 92.430 SOURCE3 1 0.0000
c -ss-c3 38.470 100.290 SOURCE3 5 2.2127
c -ss-c 38.920 101.400 SOURCE3 1 0.0000
c -ss-cc 41.050 92.430 SOURCE4 14 2.3600
cc-ss-cc 41.930 89.910 SOURCE3 11 2.2164
cc-ss-cd 41.970 89.740 SOURCE4 49 0.7509
cc-ss-n 41.560 97.160 SOURCE3 1 same_as_cd-ss-n
cc-ss-na 40.910 99.330 SOURCE3 18 same_as_cd-ss-na
cc-ss-nc 44.100 93.610 SOURCE4 10 0.8252
cc-ss-os 41.600 98.810 SOURCE3 2 2.1583
cc-ss-ss 48.670 102.460 SOURCE3 2 0.0000
cd-ss-cd 41.930 89.910 SOURCE3 11 2.2164
cd-ss-n 41.560 97.160 SOURCE3 1 0.0000
cd-ss-na 40.910 99.330 SOURCE3 18 2.5847
cd-ss-nd 43.630 95.660 SOURCE3 3 0.0000
cd-ss-os 41.600 98.810 SOURCE3 2 same_as_cc-ss-os
cd-ss-ss 50.980 93.360 SOURCE4 11 0.3795
cl-ss-cl 37.900 103.370 SOURCE3 1 0.0000
cx-ss-cx 54.740 48.300 SOURCE2 1 0.0000
f -ss-f 41.410 98.300 SOURCE2 1 0.0000
f -ss-ss 47.400 108.300 SOURCE2 1 0.0000
i -ss-i 36.380 106.290 SOURCE3 1 0.0000
n1-ss-n1 45.720 96.960 HF/6-31G* 1
n2-ss-n2 44.500 96.750 SOURCE3 1 0.0000
n3-ss-n3 41.610 102.340 SOURCE3 1 0.0000
n4-ss-n4 39.760 101.190 SOURCE3 1 0.0000
na-ss-na 41.250 102.810 SOURCE3 1 0.0000
nc-ss-nc 46.990 97.750 SOURCE4 8 0.3345
nd-ss-nd 46.580 99.500 SOURCE2 1 same_as_nc-ss-nc
nh-ss-nh 40.860 107.890 SOURCE3 1 0.0000
n -ss-n 41.570 103.100 SOURCE3 1 0.0000
no-ss-no 38.430 106.430 SOURCE3 1 0.0000
oh-ss-oh 42.690 104.250 SOURCE3 1 0.0000
o -ss-o 43.680 119.300 SOURCE2 1 0.0000
o -ss-p5 38.880 106.410 SOURCE3 1 0.0000
o -ss-s6 49.380 105.390 SOURCE3 1
os-ss-os 42.400 102.990 SOURCE3 1 0.0000
o -ss-ss 49.130 112.700 SOURCE2 1 0.0000
p2-ss-p2 41.220 99.520 SOURCE3 1 0.0000
p3-ss-p3 37.800 101.670 SOURCE3 1
p5-ss-p5 40.330 89.830 SOURCE3 1 0.0000
s4-ss-s4 60.990 96.080 SOURCE3 1 0.0000
s4-ss-s6 60.060 101.260 SOURCE3 1
s6-ss-s6 60.590 101.810 SOURCE3 1 0.0000
sh-ss-sh 60.410 107.540 SOURCE3 1 0.0000
sh-ss-ss 60.950 106.530 SOURCE3 1
s -ss-s 57.790 115.040 SOURCE3 1
ss-ss-ss 60.570 108.760 SOURCE4 8 0.2385
c3-sx-ca 38.700 96.410 SOURCE4 13 0.3130
c3-sx-cc 39.120 95.110 SOURCE4 17 0.6557
c3-sx-ce 39.300 94.950 SOURCE3 3 0.0007
c3-sx-cf 39.300 94.950 SOURCE3 3 same_as_c3-sx-ce
c3-sx-ne 40.880 90.060 SOURCE3 5 1.9627
c3-sx-nf 40.880 90.060 SOURCE3 5 same_as_c3-sx-ne
c3-sx-o 40.630 107.880 SOURCE3 30 0.8721
c3-sx-pe 38.060 94.320 SOURCE3 7 0.5547
c3-sx-pf 38.060 94.320 SOURCE3 7 same_as_c3-sx-pe
c3-sx-px 36.710 96.460 SOURCE3 3 1.3351
c3-sx-py 36.650 95.670 SOURCE3 1 0.0000
c3-sx-sx 45.310 91.470 SOURCE3 4 1.9919
c3-sx-sy 46.490 95.470 SOURCE3 3 2.8422
ca-sx-ca 38.770 95.210 SOURCE3 1 0.0000
ca-sx-o 40.550 106.890 SOURCE4 25 0.5562
c -sx-c3 38.800 92.710 SOURCE3 3 0.3095
c -sx-c 39.310 86.850 SOURCE3 1 0.0000
cc-sx-o 41.250 104.490 SOURCE4 17 1.7759
ce-sx-ce 39.430 94.960 SOURCE3 1 0.0000
ce-sx-o 40.910 107.470 SOURCE3 5 0.3128
cf-sx-cf 39.430 94.960 SOURCE3 1 same_as_ce-sx-ce
cf-sx-o 40.910 107.470 SOURCE3 5 same_as_ce-sx-o
c -sx-o 39.710 106.170 SOURCE3 5 0.9477
ne-sx-ne 41.530 90.170 SOURCE3 1 0.0000
ne-sx-o 40.900 109.200 SOURCE3 7 1.4542
nf-sx-nf 41.530 90.170 SOURCE3 1 same_as_ne-sx-ne
nf-sx-o 40.900 109.200 SOURCE3 7 same_as_ne-sx-o
o -sx-pe 38.070 106.430 SOURCE3 9 2.8345
o -sx-pf 38.070 106.430 SOURCE3 9 same_as_o-sx-pe
o -sx-px 37.160 104.770 SOURCE3 3 1.9810
o -sx-py 36.140 109.130 SOURCE3 7 5.6840
o -sx-sx 44.100 104.650 SOURCE3 6 3.0524
o -sx-sy 47.070 103.410 SOURCE3 5 0.9618
pe-sx-pe 38.750 92.620 SOURCE3 1 0.0000
pf-sx-pf 38.750 92.620 SOURCE3 1 same_as_pe-sx-pe
py-sx-py 43.010 69.230 SOURCE3 3 17.4143
sx-sx-sx 58.780 84.900 SOURCE3 1 0.0000
sy-sx-sy 59.380 93.520 SOURCE3 1 0.0000
c3-sy-ca 38.000 103.860 SOURCE4 54 0.3180
c3-sy-cc 38.280 102.190 SOURCE4 12 1.5324
c3-sy-ce 38.030 103.810 SOURCE3 3 0.3368
c3-sy-cf 38.030 103.810 SOURCE3 3 same_as_c3-sy-ce
c3-sy-ne 39.420 103.120 SOURCE3 5 4.1882
c3-sy-nf 39.420 103.120 SOURCE3 5 same_as_c3-sy-ne
c3-sy-o 41.280 108.480 SOURCE3 62 0.8576
c3-sy-pe 35.490 106.030 SOURCE3 6 2.6117
c3-sy-pf 35.490 106.030 SOURCE3 6 same_as_c3-sy-pe
c3-sy-px 35.450 103.620 SOURCE3 3 0.7078
c3-sy-py 36.330 103.390 SOURCE3 3 0.4563
c3-sy-sx 44.560 104.640 SOURCE3 3 4.6276
c3-sy-sy 45.480 100.780 SOURCE3 4 1.1633
ca-sy-ca 37.950 104.040 SOURCE4 25 2.0762
ca-sy-cc 37.720 105.090 SOURCE4 5 0.3628
ca-sy-n3 40.110 102.480 SOURCE4 180 1.0802
ca-sy-n 39.350 105.450 SOURCE4 51 1.1497
ca-sy-ne 39.330 103.470 SOURCE4 11 1.6071
ca-sy-nh 39.330 105.590 SOURCE4 78 1.5805
ca-sy-o 41.200 108.730 SOURCE3 26 1.2638
ca-sy-oh 41.070 101.250 SOURCE4 23 0.9100
ca-sy-os 42.320 92.980 SOURCE3 1 0.0000
c -sy-c3 37.600 101.250 SOURCE3 3 1.1850
c -sy-c 37.060 99.810 SOURCE3 1 0.0000
cc-sy-n3 40.090 102.390 SOURCE4 17 0.6395
cc-sy-o 41.420 107.270 SOURCE4 62 0.9782
cd-sy-n3 40.140 102.730 SOURCE4 13 0.5722
cd-sy-nh 41.070 97.200 SOURCE4 6 0.2429
cd-sy-o 41.360 108.420 SOURCE4 38 0.6229
ce-sy-ce 38.220 102.780 SOURCE3 1 0.0000
ce-sy-o 41.510 107.250 SOURCE3 10 0.5477
cf-sy-cf 38.220 102.780 SOURCE3 1 same_as_ce-sy-ce
cf-sy-o 41.510 107.250 SOURCE3 10 same_as_ce-sy-o
c -sy-o 40.090 107.230 SOURCE3 10 0.8425
f -sy-o 45.090 105.600 SOURCE4 7 0.2000
n2-sy-o 43.410 123.530 SOURCE4 6 1.2388
n3-sy-ne 41.520 102.400 SOURCE4 5 1.3390
n3-sy-o 44.080 107.110 SOURCE4 375 1.1257
na-sy-na 42.390 98.040 SOURCE3 1
nc-sy-nc 47.080 98.040 SOURCE3 2
nd-sy-nd 47.080 98.040 SOURCE3 2
ne-sy-ne 41.660 98.620 SOURCE3 1 0.0000
ne-sy-o 43.100 107.060 SOURCE3 14 2.2705
nf-sy-nf 41.660 98.620 SOURCE3 1 same_as_ne-sy-ne
nf-sy-o 43.100 107.060 SOURCE3 14 same_as_ne-sy-o
nh-sy-o 43.910 106.380 SOURCE4 123 1.6517
n -sy-o 43.660 107.500 SOURCE4 61 1.8720
o -sy-o 45.300 121.880 SOURCE3 46 0.9495
o -sy-oh 45.210 106.930 SOURCE3 8 0.7424
o -sy-os 44.040 108.310 SOURCE4 7 0.1222
o -sy-pe 37.280 106.900 SOURCE3 12 1.4524
o -sy-pf 37.280 106.900 SOURCE3 12 same_as_o-sy-pe
o -sy-px 36.810 106.170 SOURCE3 6 0.7059
o -sy-py 37.840 106.670 SOURCE3 10 0.6478
o -sy-sx 46.420 106.330 SOURCE3 10 2.0456
o -sy-sy 46.560 106.190 SOURCE3 12 0.1754
py-sy-py 36.250 104.490 SOURCE3 1 0.0000
sx-sy-sx 56.860 101.990 SOURCE3 1 0.0000
sy-sy-sy 56.630 103.290 SOURCE3 1 0.0000
X -c -c -X 4 1.200 180.000 2.000
X -c -c1-X 2 0.000 180.000 2.000
X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X
X -c -ch-X 2 0.000 180.000 2.000
X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
X -c -cc-X 4 11.500 180.000 2.000 statistic value
X -c -cd-X 4 11.500 180.000 2.000 statistic value
X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh)
X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X
X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X
X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X
X -c -ne-X 2 0.400 180.000 2.000 single bond
X -c -nf-X 2 0.400 180.000 2.000 single bond
X -c -na-X 4 5.800 180.000 -2.000
X -c -na-X 4 1.400 180.000 4.000
X -c -no-X 4 1.800 180.000 2.000
X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999
X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999
X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X
X -c -pc-X 2 4.000 180.000 2.000 estimated
X -c -pd-X 2 4.000 180.000 2.000 estimated
X -c -pe-X 2 0.000 180.000 2.000 single bond
X -c -pf-X 2 0.000 180.000 2.000 single bond
X -c -p3-X 4 6.200 180.000 2.000
X -c -p4-X 4 5.400 180.000 2.000
X -c -px-X 4 5.400 180.000 2.000
X -c -p5-X 4 4.000 0.000 2.000
X -c -py-X 4 4.000 0.000 2.000
X -c -sh-X 2 4.500 180.000 2.000
X -c -ss-X 2 6.200 180.000 2.000
X -c -s4-X 4 0.800 180.000 2.000
X -c -sx-X 4 0.800 180.000 2.000
X -c -s6-X 6 3.000 0.000 2.000
X -c -sy-X 6 3.000 0.000 2.000
X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds
X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
X -c1-c2-X 2 0.000 180.000 2.000
X -c1-c3-X 3 0.000 180.000 2.000
X -c1-ca-X 2 0.000 180.000 2.000
X -c1-cb-X 2 0.000 180.000 2.000
X -c1-cc-X 2 0.000 180.000 2.000
X -c1-cd-X 2 0.000 180.000 2.000
X -c1-ce-X 2 0.000 180.000 2.000
X -c1-cf-X 2 0.000 180.000 2.000
X -c1-cu-X 2 0.000 180.000 2.000
X -c1-cv-X 2 0.000 180.000 2.000
X -c1-cx-X 3 0.000 180.000 2.000
X -c1-cy-X 3 0.000 180.000 2.000
X -c1-n -X 2 0.000 180.000 2.000
X -c1-n2-X 1 0.000 180.000 2.000
X -c1-n3-X 2 0.000 180.000 2.000
X -c1-n4-X 3 0.000 180.000 2.000
X -c1-na-X 2 0.000 180.000 2.000
X -c1-nb-X 2 0.000 180.000 2.000
X -c1-nc-X 2 0.000 180.000 2.000
X -c1-nd-X 2 0.000 180.000 2.000
X -c1-ne-X 2 0.000 180.000 2.000
X -c1-nf-X 2 0.000 180.000 2.000
X -c1-nh-X 2 0.000 180.000 2.000
X -c1-no-X 2 0.000 180.000 2.000
X -c1-oh-X 1 0.000 180.000 2.000
X -c1-os-X 1 0.000 180.000 2.000
X -c1-p2-X 1 0.000 180.000 2.000
X -c1-pb-X 1 0.000 180.000 2.000
X -c1-pc-X 1 0.000 180.000 2.000
X -c1-pd-X 1 0.000 180.000 2.000
X -c1-pe-X 1 0.000 180.000 2.000
X -c1-pf-X 1 0.000 180.000 2.000
X -c1-p3-X 2 0.000 180.000 2.000
X -c1-p4-X 2 0.000 180.000 2.000
X -c1-px-X 2 0.000 180.000 2.000
X -c1-p5-X 3 0.000 180.000 2.000
X -c1-py-X 3 0.000 180.000 2.000
X -c1-s2-X 1 0.000 180.000 2.000
X -c1-sh-X 1 0.000 180.000 2.000
X -c1-ss-X 1 0.000 180.000 2.000
X -c1-s4-X 2 0.000 180.000 2.000
X -c1-sx-X 2 0.000 180.000 2.000
X -c1-s6-X 3 0.000 180.000 2.000
X -c1-sy-X 3 0.000 180.000 2.000
X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94
X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94
X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94
X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6
X -c2-n -X 4 2.600 180.000 2.000
X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99
X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99
X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99
X -ce-ne-X 2 1.600 180.000 2.000 single bond
X -cf-nf-X 2 1.600 180.000 2.000 single bond
X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94
X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94
X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94
X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94
X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94
X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94
X -c2-n3-X 4 1.200 180.000 2.000 intrpol.
X -c2-n4-X 6 0.000 180.000 3.000 intrpol.
X -c2-na-X 4 2.500 180.000 2.000
X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94
X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94
X -c2-nh-X 4 2.700 180.000 2.000
X -c2-no-X 4 3.000 180.000 2.000
X -c2-oh-X 2 2.100 180.000 2.000 parm99
X -c2-os-X 2 2.100 180.000 2.000 parm99
X -c2-p2-X 2 13.300 180.000 2.000 double bond
X -c2-pe-X 2 13.300 180.000 2.000 double bond
X -c2-pf-X 2 13.300 180.000 2.000 double bond
X -ce-pf-X 2 13.300 180.000 2.000 double bond
X -ce-pe-X 2 1.900 180.000 2.000 single bond
X -cf-pf-X 2 1.900 180.000 2.000 single bond
X -c2-pc-X 2 9.500 180.000 2.000 estimated
X -c2-pd-X 2 9.500 180.000 2.000 estimated
X -cc-pc-X 2 9.500 180.000 2.000 estimated
X -cc-pd-X 2 9.500 180.000 2.000 estimated
X -cd-pc-X 2 9.500 180.000 2.000 estimated
X -cd-pd-X 2 9.500 180.000 2.000 estimated
X -c2-p3-X 4 1.800 180.000 2.000
X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
X -c2-px-X 4 1.300 0.000 2.000
X -ce-px-X 4 1.300 0.000 2.000
X -cf-px-X 4 1.300 0.000 2.000
X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
X -c2-py-X 6 8.600 180.000 2.000
X -ce-py-X 6 8.600 180.000 2.000
X -cf-py-X 6 8.600 180.000 2.000
X -c2-sh-X 2 1.000 180.000 2.000
X -c2-ss-X 2 2.200 180.000 2.000
X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
X -c2-sx-X 4 2.400 0.000 2.000
X -ce-sx-X 4 2.400 0.000 2.000
X -cf-sx-X 4 2.400 0.000 2.000
X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
X -c2-sy-X 6 7.600 180.000 2.000
X -ce-sy-X 6 7.600 180.000 2.000
X -cf-sy-X 6 7.600 180.000 2.000
X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230
X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X
X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X
X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230
X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230
X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230
X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999
X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230
X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230
X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230
X -c3-p2-X 3 0.800 180.000 2.000
X -c3-pe-X 3 0.800 180.000 2.000
X -c3-pf-X 3 0.800 180.000 2.000
X -c3-p3-X 6 0.800 0.000 3.000
X -c3-p4-X 6 0.800 0.000 3.000
X -c3-px-X 6 0.800 0.000 3.000
X -c3-p5-X 9 0.200 0.000 3.000
X -c3-py-X 9 0.200 0.000 3.000
X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230
X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230
X -c3-s4-X 6 1.200 0.000 3.000
X -c3-sx-X 6 1.200 0.000 3.000
X -c3-s6-X 9 1.300 0.000 3.000
X -c3-sy-X 9 1.300 0.000 3.000
X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X
X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X
X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol.
X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol.
X -ca-n -X 4 1.800 180.000 2.000
X -ca-n2-X 2 0.000 180.000 3.000
X -ca-ne-X 2 0.000 180.000 3.000
X -ca-nf-X 2 0.000 180.000 3.000
X -ca-n4-X 4 7.000 0.000 2.000
X -ca-na-X 4 1.200 180.000 2.000
X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X
X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X
X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X
X -ca-nh-X 4 4.200 180.000 2.000
X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
X -ca-no-X 4 2.400 180.000 2.000
X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99
X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X
X -ca-p2-X 2 1.200 180.000 2.000
X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X
X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X
X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol
X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol
X -ca-p3-X 4 0.000 180.000 2.000
X -ca-p4-X 4 2.100 180.000 2.000
X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X
X -ca-p5-X 6 8.800 180.000 2.000
X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X
X -ca-sh-X 2 0.000 180.000 2.000
X -ca-ss-X 2 0.800 180.000 2.000
X -ca-s4-X 4 1.200 0.000 2.000
X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X
X -ca-s6-X 6 7.800 180.000 2.000
X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X
X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94
X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94
X -n -n -X 4 4.600 0.000 2.000
X -n -n2-X 2 0.800 0.000 2.000
X -n -ne-X 2 0.800 0.000 2.000
X -n -nf-X 2 0.800 0.000 2.000
X -n -n3-X 4 4.300 0.000 2.000
X -n -n4-X 4 3.800 0.000 2.000
X -n -na-X 4 2.800 0.000 2.000
X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol.
X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol.
X -n -nh-X 4 4.400 0.000 2.000
X -n -no-X 4 5.500 180.000 2.000
X -n -oh-X 2 3.000 0.000 2.000
X -n -os-X 2 2.200 0.000 2.000
X -n -p2-X 2 2.000 180.000 2.000
X -n -pe-X 2 2.000 180.000 2.000
X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol.
X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol.
X -n -pd-X 2 2.000 180.000 2.000
X -n -p3-X 4 9.000 0.000 2.000
X -n -p4-X 4 1.300 0.000 2.000
X -n -px-X 4 1.300 0.000 2.000
X -n -p5-X 6 13.200 180.000 2.000
X -n -py-X 6 13.200 180.000 2.000
X -n -sh-X 2 2.200 0.000 2.000
X -n -ss-X 2 3.000 0.000 2.000
X -n -s4-X 4 6.000 0.000 3.000
X -n -sx-X 4 6.000 0.000 3.000
X -n -s6-X 6 6.600 180.000 2.000
X -n -sy-X 6 6.600 180.000 2.000
X -n1-c2-X 2 0.000 180.000 2.000
X -n1-c3-X 3 0.000 180.000 2.000
X -n1-ca-X 2 0.000 180.000 2.000
X -n1-cb-X 2 0.000 180.000 2.000
X -n1-cc-X 2 0.000 180.000 2.000
X -n1-cd-X 2 0.000 180.000 2.000
X -n1-ce-X 2 0.000 180.000 2.000
X -n1-cf-X 2 0.000 180.000 2.000
X -n1-cu-X 2 0.000 180.000 2.000
X -n1-cv-X 2 0.000 180.000 2.000
X -n1-cx-X 3 0.000 180.000 2.000
X -n1-cy-X 3 0.000 180.000 2.000
X -n1-n -X 2 0.000 180.000 2.000
X -n1-n1-X 1 0.000 180.000 2.000
X -n1-n2-X 1 0.000 180.000 2.000
X -n1-n3-X 2 0.000 180.000 2.000
X -n1-n4-X 3 0.000 180.000 2.000
X -n1-na-X 2 0.000 180.000 2.000
X -n1-nb-X 2 0.000 180.000 2.000
X -n1-nc-X 2 0.000 180.000 2.000
X -n1-nd-X 2 0.000 180.000 2.000
X -n1-ne-X 2 0.000 180.000 2.000
X -n1-nf-X 2 0.000 180.000 2.000
X -n1-nh-X 2 0.000 180.000 2.000
X -n1-no-X 2 0.000 180.000 2.000
X -n1-oh-X 1 0.000 180.000 2.000
X -n1-os-X 1 0.000 180.000 2.000
X -n1-p2-X 1 0.000 180.000 2.000
X -n1-pb-X 1 0.000 180.000 2.000
X -n1-pc-X 1 0.000 180.000 2.000
X -n1-pd-X 1 0.000 180.000 2.000
X -n1-pe-X 1 0.000 180.000 2.000
X -n1-pf-X 1 0.000 180.000 2.000
X -n1-p3-X 2 0.000 180.000 2.000
X -n1-p4-X 2 0.000 180.000 2.000
X -n1-px-X 2 0.000 180.000 2.000
X -n1-p5-X 3 0.000 180.000 2.000
X -n1-py-X 3 0.000 180.000 2.000
X -n1-s2-X 1 0.000 180.000 2.000
X -n1-sh-X 1 0.000 180.000 2.000
X -n1-ss-X 1 0.000 180.000 2.000
X -n1-s4-X 2 0.000 180.000 2.000
X -n1-sx-X 2 0.000 180.000 2.000
X -n1-s6-X 3 0.000 180.000 2.000
X -n1-sy-X 3 0.000 180.000 2.000
X -n2-n2-X 1 3.000 180.000 -2.000 double bond
X -n2-n2-X 1 2.800 0.000 1.000 double bond
X -n2-ne-X 1 3.000 180.000 -2.000 double bond
X -n2-ne-X 1 2.800 0.000 1.000 double bond
X -n2-nf-X 1 3.000 180.000 -2.000 double bond
X -n2-nf-X 1 2.800 0.000 1.000 double bond
X -ne-nf-X 1 3.000 180.000 -2.000 double bond
X -ne-nf-X 1 2.800 0.000 1.000 double bond
X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol
X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol
X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol
X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol
X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol
X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
X -n2-nc-X 1 2.800 0.000 1.000
X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
X -n2-nd-X 1 2.800 0.000 1.000
X -n2-n3-X 2 12.200 180.000 2.000
X -ne-n3-X 2 12.200 180.000 2.000
X -nf-n3-X 2 12.200 180.000 2.000
X -n2-n4-X 3 24.000 180.000 2.000
X -ne-n4-X 3 24.000 180.000 2.000
X -nf-n4-X 3 24.000 180.000 2.000
X -n2-na-X 2 3.400 180.000 2.000
X -ne-na-X 2 3.400 180.000 2.000
X -nf-na-X 2 3.400 180.000 2.000
X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol.
X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol.
X -n2-nh-X 2 5.600 180.000 2.000
X -ne-nh-X 2 5.600 180.000 2.000
X -nf-nh-X 2 5.600 180.000 2.000
X -n2-no-X 2 1.500 180.000 2.000
X -ne-no-X 2 1.500 180.000 2.000
X -nf-no-X 2 1.500 180.000 2.000
X -n2-oh-X 1 3.200 180.000 2.000
X -ne-oh-X 1 3.200 180.000 2.000
X -nf-oh-X 1 3.200 180.000 2.000
X -n2-os-X 1 3.000 180.000 2.000
X -ne-os-X 1 3.000 180.000 2.000
X -nf-os-X 1 3.000 180.000 2.000
X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol.
X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol.
X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol.
X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol.
X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol.
X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
X -ne-pe-X 1 0.600 0.000 1.000 single bond
X -nf-pf-X 1 0.600 0.000 1.000 single bond
X -n2-p3-X 2 4.200 180.000 2.000
X -n2-p4-X 2 13.300 180.000 2.000 estimated !!!
X -ne-p4-X 2 13.300 180.000 2.000 estimated !!!
X -nf-p4-X 2 13.300 180.000 2.000 estimated !!!
X -n2-p5-X 3 20.000 180.000 2.000 estimated !!!
X -ne-p5-X 3 3.000 180.000 3.000
X -nf-p5-X 3 3.000 180.000 3.000
X -ne-px-X 3 3.000 180.000 3.000
X -nf-px-X 3 3.000 180.000 3.000
X -n2-sh-X 1 2.100 180.000 2.000
X -ne-sh-X 1 2.100 180.000 2.000
X -nf-sh-X 1 2.100 180.000 2.000
X -n2-ss-X 1 2.800 180.000 -2.000
X -n2-ss-X 1 1.300 180.000 1.000
X -ne-ss-X 1 2.800 180.000 -2.000
X -ne-ss-X 1 1.300 180.000 1.000
X -nf-ss-X 1 2.800 180.000 -2.000
X -nf-ss-X 1 1.300 180.000 1.000
X -n2-s4-X 2 13.300 180.000 2.000 estimated !!!
X -ne-sx-X 2 3.000 180.000 3.000
X -nf-sx-X 2 3.000 180.000 3.000
X -n2-s6-X 3 20.000 180.000 2.000 estimated !!!
X -ne-sy-X 3 1.500 180.000 -3.000
X -ne-sy-X 3 20.400 180.000 1.000
X -nf-sy-X 3 1.500 180.000 -3.000
X -nf-sy-X 3 20.400 180.000 1.000
X -n3-n3-X 4 9.000 0.000 2.000
X -n3-n4-X 6 1.500 0.000 3.000
X -n3-na-X 4 6.400 0.000 2.000
X -n3-nh-X 4 7.600 0.000 2.000
X -n3-no-X 4 16.000 180.000 2.000
X -n3-oh-X 1 2.200 0.000 2.000
X -n3-os-X 1 1.800 0.000 2.000
X -n3-p2-X 2 6.400 180.000 2.000
X -n3-pe-X 2 6.400 180.000 2.000
X -n3-pf-X 2 6.400 180.000 2.000
X -n3-p3-X 4 9.400 0.000 2.000
X -n3-p4-X 4 8.400 180.000 2.000
X -n3-px-X 4 8.400 180.000 2.000
X -n3-p5-X 6 18.000 180.000 2.000
X -n3-py-X 6 18.000 180.000 2.000
X -n3-sh-X 1 3.100 0.000 2.000
X -n3-ss-X 1 2.600 0.000 2.000
X -n3-s4-X 4 15.000 0.000 2.000
X -n3-sx-X 4 15.000 0.000 2.000
X -n3-s6-X 6 18.800 0.000 2.000
X -n3-sy-X 6 18.800 0.000 2.000
X -n4-n4-X 9 1.700 0.000 3.000
X -n4-na-X 6 1.400 0.000 3.000
X -n4-nh-X 6 1.100 0.000 3.000
X -n4-no-X 6 0.500 180.000 3.000
X -n4-oh-X 3 1.000 0.000 3.000
X -n4-os-X 3 1.700 0.000 3.000
X -n4-p2-X 3 0.500 180.000 3.000
X -n4-pe-X 3 0.500 180.000 3.000
X -n4-pf-X 3 0.500 180.000 3.000
X -n4-p3-X 6 0.900 0.000 3.000
X -n4-p4-X 4 0.200 0.000 3.000
X -n4-px-X 4 0.200 0.000 3.000
X -n4-p5-X 9 0.800 0.000 3.000
X -n4-py-X 9 0.800 0.000 3.000
X -n4-sh-X 3 2.000 0.000 3.000
X -n4-ss-X 3 1.000 0.000 3.000
X -n4-s4-X 6 1.700 0.000 3.000
X -n4-sx-X 6 1.700 0.000 3.000
X -n4-s6-X 9 1.200 0.000 3.000
X -n4-sy-X 9 1.200 0.000 3.000
X -na-na-X 4 3.600 0.000 2.000
X -na-nh-X 4 4.800 0.000 2.000
X -na-no-X 4 24.000 180.000 2.000
X -na-oh-X 2 2.000 0.000 2.000
X -na-os-X 2 1.300 0.000 2.000
X -na-p2-X 1 1.000 180.000 2.000
X -na-pe-X 1 1.000 180.000 2.000
X -na-pf-X 1 1.000 180.000 2.000
X -na-p3-X 4 5.800 0.000 2.000
X -na-p4-X 4 4.400 0.000 3.000
X -na-px-X 4 4.400 0.000 3.000
X -na-p5-X 6 5.000 180.000 2.000
X -na-py-X 6 5.000 180.000 2.000
X -na-sh-X 2 3.600 0.000 2.000
X -na-ss-X 2 15.600 0.000 2.000
X -na-s4-X 4 4.200 0.000 2.000
X -na-sx-X 4 4.200 0.000 2.000
X -na-s6-X 6 22.000 180.000 2.000
X -na-sy-X 6 22.000 180.000 2.000
X -nh-nh-X 4 7.200 180.000 3.000
X -nh-no-X 4 10.200 180.000 2.000
X -nh-oh-X 2 3.000 0.000 2.000
X -nh-os-X 2 3.000 0.000 1.000
X -nh-p2-X 2 2.800 180.000 2.000
X -nh-pe-X 2 2.800 180.000 2.000
X -nh-pf-X 2 2.800 180.000 2.000
X -nh-p3-X 4 9.400 0.000 2.000
X -nh-p4-X 4 4.700 0.000 3.000
X -nh-px-X 4 4.700 0.000 3.000
X -nh-p5-X 6 4.800 0.000 2.000
X -nh-py-X 6 4.800 0.000 2.000
X -nh-sh-X 2 3.200 0.000 2.000
X -nh-ss-X 2 4.200 0.000 2.000
X -nh-s4-X 4 3.000 0.000 -2.000
X -nh-s4-X 4 0.400 180.000 3.000
X -nh-sx-X 4 3.000 0.000 -2.000
X -nh-sx-X 4 0.400 180.000 3.000
X -nh-s6-X 6 0.600 180.000 2.000
X -nh-sy-X 6 0.600 180.000 2.000
X -no-no-X 4 1.600 180.000 -4.000
X -no-no-X 4 7.200 180.000 2.000
X -no-oh-X 2 7.800 180.000 2.000
X -no-os-X 2 6.000 180.000 2.000
X -no-p2-X 1 0.300 180.000 2.000
X -no-pe-X 1 0.300 180.000 2.000
X -no-pf-X 1 0.300 180.000 2.000
X -no-p3-X 4 7.600 180.000 2.000
X -no-p4-X 4 2.300 180.000 2.000
X -no-px-X 4 2.300 180.000 2.000
X -no-p5-X 6 14.400 0.000 -2.000
X -no-p5-X 6 2.400 0.000 3.000
X -no-py-X 6 14.400 0.000 -2.000
X -no-py-X 6 2.400 0.000 3.000
X -no-sh-X 2 4.600 180.000 2.000
X -no-ss-X 2 5.400 180.000 2.000
X -no-s4-X 4 10.400 180.000 2.000
X -no-sx-X 4 10.400 180.000 2.000
X -no-s6-X 6 2.000 0.000 2.000
X -no-sy-X 6 2.000 0.000 2.000
X -oh-oh-X 1 1.600 0.000 2.000
X -oh-os-X 1 1.600 0.000 2.000
X -oh-p2-X 1 1.500 180.000 2.000
X -oh-pe-X 1 1.500 180.000 2.000
X -oh-pf-X 1 1.500 180.000 2.000
X -oh-p3-X 2 0.800 180.000 3.000
X -oh-p4-X 2 1.400 0.000 1.000
X -oh-px-X 2 1.400 0.000 1.000
X -oh-p5-X 3 1.600 0.000 3.000
X -oh-py-X 3 1.600 0.000 3.000
X -oh-sh-X 1 2.400 0.000 2.000
X -oh-ss-X 1 2.400 0.000 2.000
X -oh-s4-X 2 10.000 0.000 1.000
X -oh-sx-X 2 10.000 0.000 1.000
X -oh-s6-X 3 28.500 180.000 1.000
X -oh-sy-X 3 28.500 180.000 1.000
X -os-os-X 1 1.000 0.000 1.000
X -os-ss-X 1 2.200 0.000 2.000
X -os-sh-X 1 1.800 0.000 2.000
X -os-s4-X 2 3.300 0.000 3.000
X -os-sx-X 2 3.300 0.000 3.000
X -os-s6-X 3 3.600 180.000 2.000
X -os-sy-X 3 3.600 180.000 2.000
X -os-p2-X 1 3.000 180.000 -2.000
X -os-p2-X 1 2.000 180.000 1.000
X -os-pe-X 1 3.000 180.000 -2.000
X -os-pe-X 1 2.000 180.000 1.000
X -os-pf-X 1 3.000 180.000 -2.000
X -os-pf-X 1 2.000 180.000 1.000
X -os-p3-X 2 4.400 0.000 2.000
X -os-p4-X 2 2.100 180.000 2.000
X -os-px-X 2 2.100 180.000 2.000
X -os-p5-X 3 2.400 0.000 2.000
X -os-py-X 3 2.400 0.000 2.000
X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol.
X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol.
X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol.
X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
X -pe-pe-X 1 1.200 180.000 2.000 single bond
X -pf-pf-X 1 1.200 180.000 2.000 single bond
X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol.
X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
X -p2-p3-X 2 2.400 0.000 1.000
X -pe-p3-X 2 2.400 0.000 1.000
X -pf-p3-X 2 2.400 0.000 1.000
X -p2-p4-X 2 13.300 180.000 2.000 estimated !!!
X -pe-px-X 2 4.900 0.000 2.000
X -pf-px-X 2 4.900 0.000 2.000
X -p2-p5-X 3 20.000 180.000 2.000 estimated !!!
X -pe-py-X 3 5.700 0.000 1.000
X -pf-py-X 3 5.700 0.000 1.000
X -p2-sh-X 1 1.400 180.000 2.000
X -pe-sh-X 1 1.400 180.000 2.000
X -pf-sh-X 1 1.400 180.000 2.000
X -p2-ss-X 1 1.400 180.000 2.000
X -pe-ss-X 1 1.400 180.000 2.000
X -pf-ss-X 1 1.400 180.000 2.000
X -p2-s4-X 2 13.300 180.000 2.000 estimated !!!
X -pe-sx-X 2 3.000 0.000 2.000
X -pf-sx-X 2 3.000 0.000 2.000
X -p2-s6-X 3 20.000 180.000 2.000 estimated !!!
X -pe-sy-X 3 1.200 180.000 3.000
X -pf-sy-X 3 1.200 180.000 3.000
X -p3-p3-X 4 2.000 0.000 3.000
X -p3-p4-X 4 3.600 0.000 1.000
X -p3-px-X 4 3.600 0.000 1.000
X -p3-p5-X 6 11.000 180.000 2.000
X -p3-py-X 6 11.000 180.000 2.000
X -p3-sh-X 2 9.200 0.000 2.000
X -p3-ss-X 2 2.300 0.000 3.000
X -p3-s4-X 4 15.400 0.000 2.000
X -p3-sx-X 4 15.400 0.000 2.000
X -p3-s6-X 6 1.600 0.000 3.000
X -p3-sy-X 6 1.600 0.000 3.000
X -p4-p4-X 4 26.600 180.000 2.000 estimated !!!
X -px-px-X 4 5.800 180.000 2.000
X -p4-p5-X 6 39.900 180.000 2.000 estimated !!!
X -px-py-X 6 1.900 180.000 2.000
X -p4-s4-X 4 26.600 180.000 2.000 estimated !!!
X -px-sx-X 4 3.400 0.000 1.000
X -p4-s6-X 6 39.900 180.000 2.000 estimated !!!
X -px-sy-X 6 0.700 0.000 3.000
X -p4-sh-X 2 0.500 180.000 1.000
X -px-sh-X 2 0.500 180.000 1.000
X -p4-ss-X 2 1.200 180.000 2.000
X -px-ss-X 2 1.200 180.000 2.000
X -p5-p5-X 9 60.000 180.000 2.000 estimated !!!
X -py-py-X 9 5.400 0.000 2.000
X -p5-sh-X 3 0.900 0.000 3.000
X -py-sh-X 3 0.900 0.000 3.000
X -p5-ss-X 3 11.400 180.000 2.000
X -py-ss-X 3 11.400 180.000 2.000
X -p5-s4-X 6 40.000 180.000 2.000 estimated !!!
X -py-sx-X 6 1.600 0.000 3.000
X -p5-s6-X 9 60.000 180.000 2.000 estimated !!!
X -py-sy-X 9 2.500 0.000 3.000
X -sh-sh-X 1 5.600 0.000 3.000
X -sh-ss-X 1 5.300 0.000 3.000
X -sh-s4-X 2 1.400 0.000 3.000
X -sh-sx-X 2 1.400 0.000 3.000
X -sh-s6-X 3 14.000 180.000 2.000
X -sh-sy-X 3 14.000 180.000 2.000
X -ss-ss-X 1 0.000 0.000 3.000
X -ss-s4-X 2 0.600 0.000 3.000
X -ss-sx-X 2 0.600 0.000 3.000
X -ss-s6-X 3 9.200 180.000 2.000
X -ss-sy-X 3 9.200 180.000 2.000
X -s4-s4-X 4 26.600 180.000 2.000 estimated !!!
X -sx-sx-X 4 2.500 0.000 3.000
X -s4-s6-X 6 40.000 180.000 2.000 estimated !!!
X -sx-sy-X 6 26.000 180.000 2.000
X -s6-s6-X 9 60.000 180.000 2.000 estimated !!!
X -sy-sy-X 9 1.400 180.000 2.000
c3-c -sh-hs 1 2.250 180.000 -2.000
c3-c -sh-hs 1 1.300 180.000 1.000
c2-c2-ss-c3 1 1.100 180.000 -2.000
c2-c2-ss-c3 1 0.700 180.000 3.000
c2-c2-n -c 1 0.650 180.000 -2.000
c2-c2-n -c 1 1.200 180.000 1.000
c -n -p2-c2 1 1.000 180.000 -2.000
c -n -p2-c2 1 1.900 180.000 1.000
n -c3-c -n 1 1.700 180.000 -1.
n -c3-c -n 1 2.000 180.000 2.
c -n -c3-c 1 0.850 180.000 -2.
c -n -c3-c 1 0.800 0.000 1.
c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94
c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94
c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94
c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94
c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94
c2-ne-p5-o 1 0.00 0.0 -3.
c2-ne-p5-o 1 2.30 0.0 1.
c2-nf-p5-o 1 0.00 0.0 -3.
c2-nf-p5-o 1 2.30 0.0 1.
ce-ne-p5-o 1 0.00 0.0 -3.
ce-ne-p5-o 1 2.30 0.0 1.
ce-nf-p5-o 1 0.00 0.0 -3.
ce-nf-p5-o 1 2.30 0.0 1.
cf-ne-p5-o 1 0.00 0.0 -3.
cf-ne-p5-o 1 2.30 0.0 1.
cf-nf-p5-o 1 0.00 0.0 -3.
cf-nf-p5-o 1 2.30 0.0 1.
hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230
hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE
c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230
c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230
c3-n3-nh-ca 1 1.90 0.0 -2.
c3-n3-nh-ca 1 1.90 0.0 3.
c3-n3-p5-o 1 3.00 180.0 -2.
c3-n3-p5-o 1 2.30 0.0 3.
ca-nh-oh-ho 1 1.20 0.0 -1.
ca-nh-oh-ho 2 3.00 0.0 2.
oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2
os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2
h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999
hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999
hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999
hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999
ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999
ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999
ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999
ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999
c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999
c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999
c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999
c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999
c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999
c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999
c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999
c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999
c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999
c3-c3-os-c3 1 0.383 0.0 -3.
c3-c3-os-c3 1 0.1 180.0 2.
c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999
c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999
c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999
c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999
c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999
c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK
c3-os-c3-na 1 0.65 0.0 2. Piotr et al.
o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999
o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999
os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK
os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK
os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK
os-c3-c3-os 1 1.175 0.0 2. Piotr et al.
os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
f -c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999
cl-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999
br-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999
h1-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999
h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
h1-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999
h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
h1-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
h1-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
h1-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
hc-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999
hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
hc-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999
hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
hc-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
hc-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
hc-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
X -o -c -o 1.1 180. 2. JCC,7,(1986),230
X -X -c -o 10.5 180. 2. JCC,7,(1986),230
X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes
X -X -n -hn 1.1 180. 2. JCC,7,(1986),230
X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230
X -X -na-hn 1.1 180. 2. JCC,7,(1986),230
X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230
X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230
c -c2-c2-c3 1.1 180. 2. dac guess, 9/94
c -ca-ca-c3 1.1 180. 2. dac guess, 9/94
c -c3-n -hn 1.1 180. 2. Junmei et al.1999
c -c3-n -o 1.1 180. 2. Junmei et al.1999
c2-c2-na-c3 1.1 180. 2.
c2-c -c2-c3 1.1 180. 2.
c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999
c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999
c2-hc-c -o 1.1 180. 2. Junmei et al.1999
c3-o -c -oh 1.1 180. 2.
c3-c2-c2-n2 1.1 180. 2.
c3-c2-c2-na 1.1 180. 2.
c3-ca-ca-n2 1.1 180. 2.
c3-ca-ca-na 1.1 180. 2.
ca-ca-ca-c2 1.1 180. 2.
ca-ca-ca-c3 1.1 180. 2.
ca-ca-ca-f 1.1 180. 2. Junmei et al.1999
ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999
ca-ca-ca-br 1.1 180. 2. Junmei et al.1999
ca-ca-ca-i 1.1 180. 2. Junmei et al.1999
ca-ca-c -oh 1.1 180. 2. (not used in tyr!)
ca-ca-na-c3 1.1 180. 2.
ca-c -ca-c3 1.1 180. 2.
ca-hc-c -o 1.1 180. 2. Junmei et al.1999
ca-n2-ca-n2 1.1 180. 2. dac, 10/94
hc-o -c -oh 1.1 180. 2. Junmei et al.1999
hc-o -c -os 1.1 180. 2.
n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94
n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94
na-n2-ca-n2 1.1 180. 2. dac, 10/94
hw ow 0000. 0000. 4. flag for fast water
MOD4 RE
h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963
h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963
h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963
h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor
h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor
ha 1.4590 0.0150 Spellmeyer
hc 1.4870 0.0157 OPLS
hn 0.6000 0.0157 !Ferguson base pair geom.
ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
hp 0.6000 0.0157 same to hs (be careful !)
hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP
hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963
o 1.6612 0.2100 OPLS
oh 1.7210 0.2104 OPLS
os 1.6837 0.1700 OPLS ether
ow 1.7683 0.1520 TIP3P water model
c 1.9080 0.0860 OPLS
c1 1.9080 0.2100 cp C DLM 11/2007 well depth from OPLS replacing 0.0860
c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C
c3 1.9080 0.1094 OPLS
ca 1.9080 0.0860 OPLS
cc 1.9080 0.0860 OPLS
cd 1.9080 0.0860 OPLS
ce 1.9080 0.0860 OPLS
cf 1.9080 0.0860 OPLS
cg 1.9080 0.2100 DLM 12/2007 as c1
ch 1.9080 0.2100 DLM 12/2007 as c1
cp 1.9080 0.0860 OPLS
cq 1.9080 0.0860 OPLS
cu 1.9080 0.0860 OPLS
cv 1.9080 0.0860 OPLS
cx 1.9080 0.0860 OPLS
cy 1.9080 0.0860 OPLS
cz 1.9080 0.0860 OPLS
n 1.8240 0.1700 OPLS
n1 1.8240 0.1700 OPLS
n2 1.8240 0.1700 OPLS
n3 1.8240 0.1700 OPLS
n4 1.8240 0.1700 OPLS
na 1.8240 0.1700 OPLS
nb 1.8240 0.1700 OPLS
nc 1.8240 0.1700 OPLS
nd 1.8240 0.1700 OPLS
ne 1.8240 0.1700 OPLS
nf 1.8240 0.1700 OPLS
nh 1.8240 0.1700 OPLS
no 1.8240 0.1700 OPLS
s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
p2 2.1000 0.2000 JCC,7,(1986),230;
p3 2.1000 0.2000 JCC,7,(1986),230;
p4 2.1000 0.2000 JCC,7,(1986),230;
p5 2.1000 0.2000 JCC,7,(1986),230;
pb 2.1000 0.2000 JCC,7,(1986),230;
px 2.1000 0.2000 JCC,7,(1986),230;
py 2.1000 0.2000 JCC,7,(1986),230;
f 1.75 0.061 Gough et al. JCC 13,(1992),963.
cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3
br 2.02 0.420 Junmei, 2010
i 2.15 0.50 Junmei, 2010
END
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This is an improved version of gaff 1.0. We have modified some parameters
according to users' feedback. We would like to thank users who provide
nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We
are in a process of developing a new generation of general amber force
field (gaff2). This version is a meta-version between gaff1 and gaff2.
!!!Suggestions/criticisms/comments are always welcome !!!
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Equilibrium Sources
SOURCE1
Authors: Frank H. Allen, Olga Kennard and David G. Watson
Title : Tables of Bond lengths determined by X-ray and neutron
diffraction. Part 1. Bond lengths in organic compounds
Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19
SOURCE2
Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G.
Title : Molecular structures of gas-phase polyatomic molecules determined
by spectroscopic methods
Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619
SOURCE3
Optimized geometries at MP2/6-31G* level
SOURCE4
Optimized geometries at B3LYP/6-31G* level
Bond stretching parameter format
atom_type force_constant equ. length source_ID occurrence rmsd
xx-yy 581.1 1.288 SOURCE1 103 0.0100
atom_type force_constant equ. angle source_ID occurrence rmsd
xx-yy-zz 35.450 103.620 SOURCE3 3 0.7078
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Major changes from gaff.dat version 1.0
1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole)
only have cc or cd atom types (no c2). This is suggested by Gabriel
Rocklin from UCSF. This modification improves the planarity of
multiple-ring systems
2. New van der Waals parameters have been developed for br and i atom
types. The current parameters can well reproduce the experimental density
data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for
CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and
1.84, respectively. (Junmei, unpublished result)
3. New van der Waals parameters have been suggested by David Mobley for
c1, cg and ch atom types. The justification of the changes is discussed at
http://dx.doi.org/10.1021/ct800409d
4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed
or experimental drugs/bio-actives. Reliable bond length and bond angle
equilibrium parameters were obtained by statistics: each bond length
parameter must show up in at least five times and has a rmsd smaller than
0.02 angstroms; each bond angle parameter must show up at least five times
and has a rmsd smaller than 2.5 degrees. Those new parameters not showing
up in old gaff were directly added into gaff 1.x; and some low-quality
gaff parameters which show up less than five times or have large rmsd
values (>0.02 angstroms for bond length and >5 degrees for bond angles)
were replaced with those newly generated. Here are the numbers:
Bond length: 59 low quality parameters were replaced and 56 new parameters
were introduced.
Bond angle: 437 low quality parameters were replaced and 618 new
parameters were introduced.
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