/usr/share/openbabel/2.3.0/gaff.dat is in libopenbabel4 2.3.0+dfsg-3ubuntu3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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4422 4423 4424 4425 4426 4427 4428 4429 4430 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460 4461 4462 4463 4464 4465 4466 4467 4468 4469 4470 4471 4472 4473 4474 4475 4476 4477 4478 4479 4480 4481 4482 4483 4484 4485 4486 4487 4488 4489 4490 4491 4492 4493 4494 4495 4496 4497 4498 4499 4500 4501 4502 4503 4504 4505 4506 4507 4508 4509 4510 4511 4512 4513 4514 4515 4516 4517 4518 4519 4520 4521 4522 4523 4524 4525 4526 4527 4528 4529 4530 4531 4532 4533 4534 4535 4536 4537 4538 4539 4540 4541 4542 4543 4544 4545 4546 4547 4548 4549 4550 4551 4552 4553 4554 4555 4556 4557 4558 4559 4560 4561 4562 4563 4564 4565 4566 4567 4568 4569 4570 4571 4572 4573 4574 4575 4576 4577 4578 4579 4580 4581 4582 4583 4584 4585 4586 4587 4588 4589 4590 4591 4592 4593 4594 4595 4596 4597 4598 4599 4600 4601 4602 4603 4604 4605 4606 4607 4608 4609 4610 4611 4612 4613 4614 4615 4616 4617 4618 4619 4620 4621 4622 4623 4624 4625 4626 4627 4628 4629 4630 4631 4632 4633 4634 4635 4636 4637 4638 4639 4640 4641 4642 4643 4644 4645 4646 4647 4648 4649 4650 4651 4652 4653 4654 4655 4656 4657 4658 4659 4660 4661 4662 4663 4664 4665 4666 4667 4668 4669 4670 4671 4672 4673 4674 4675 4676 4677 4678 4679 4680 4681 4682 4683 4684 4685 4686 4687 4688 4689 4690 4691 4692 4693 4694 4695 4696 4697 4698 4699 4700 4701 4702 4703 4704 4705 4706 4707 4708 4709 4710 4711 4712 4713 4714 4715 4716 4717 4718 4719 4720 4721 4722 4723 4724 4725 4726 4727 4728 4729 4730 4731 4732 4733 4734 4735 4736 4737 4738 4739 4740 4741 4742 4743 4744 4745 4746 4747 4748 4749 4750 4751 4752 4753 4754 4755 4756 4757 4758 4759 4760 4761 4762 4763 4764 4765 4766 4767 4768 4769 4770 4771 4772 4773 4774 4775 4776 4777 4778 4779 4780 4781 4782 4783 4784 4785 4786 4787 4788 4789 4790 4791 4792 4793 4794 4795 4796 4797 4798 4799 4800 4801 4802 4803 4804 4805 4806 4807 4808 4809 4810 4811 4812 4813 4814 4815 4816 4817 4818 4819 4820 4821 4822 4823 4824 4825 4826 4827 4828 4829 4830 4831 4832 4833 4834 4835 4836 4837 4838 4839 4840 4841 4842 4843 4844 4845 4846 4847 4848 4849 4850 4851 4852 4853 4854 4855 4856 4857 4858 4859 4860 4861 4862 4863 4864 4865 4866 4867 4868 4869 4870 4871 4872 4873 4874 4875 4876 4877 4878 4879 4880 4881 4882 4883 4884 4885 4886 4887 4888 4889 4890 4891 4892 4893 4894 4895 4896 4897 4898 4899 4900 4901 4902 4903 4904 4905 4906 4907 4908 4909 4910 4911 4912 4913 4914 4915 4916 4917 4918 4919 4920 4921 4922 4923 4924 4925 4926 4927 4928 4929 4930 4931 4932 4933 4934 4935 4936 4937 4938 4939 4940 4941 4942 4943 4944 4945 4946 4947 4948 4949 4950 4951 4952 4953 4954 4955 4956 4957 4958 4959 4960 4961 4962 4963 4964 4965 4966 4967 4968 4969 4970 4971 4972 4973 4974 4975 4976 4977 4978 4979 4980 4981 4982 4983 4984 4985 4986 4987 4988 4989 4990 4991 4992 4993 4994 4995 4996 4997 4998 4999 5000 5001 5002 5003 5004 5005 5006 5007 5008 5009 5010 5011 5012 5013 5014 5015 5016 5017 5018 5019 5020 5021 5022 5023 5024 5025 5026 5027 5028 5029 5030 5031 5032 5033 5034 5035 5036 5037 5038 5039 5040 5041 5042 5043 5044 5045 5046 5047 5048 5049 5050 5051 5052 5053 5054 5055 5056 5057 5058 5059 5060 5061 5062 5063 5064 5065 5066 5067 5068 5069 5070 5071 5072 5073 5074 5075 5076 5077 5078 5079 5080 5081 5082 5083 5084 5085 5086 5087 5088 5089 5090 5091 5092 5093 5094 5095 5096 5097 5098 5099 5100 5101 5102 5103 5104 5105 5106 5107 5108 5109 5110 5111 5112 5113 5114 5115 5116 5117 5118 5119 5120 5121 5122 5123 5124 5125 5126 5127 5128 5129 5130 5131 5132 5133 5134 5135 5136 5137 5138 5139 5140 5141 5142 5143 5144 5145 5146 5147 5148 5149 5150 5151 5152 5153 5154 5155 5156 5157 5158 5159 5160 5161 5162 5163 5164 5165 5166 5167 5168 5169 | AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
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
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
br-br 123.2 2.542 SOURCE1 4 0.0000 0.0000
br-c 240.3 1.946 SOURCE2 2 0.0285 0.0285
br-c1 352.7 1.787 SOURCE2 4 0.0022 0.0024
br-c2 278.7 1.883 SOURCE1 31 0.0000 0.0000
br-c3 229.5 1.966 SOURCE1 100 0.0000 0.0000
br-ca 269.6 1.897 SOURCE1 127 0.0028 0.0058
br-cx 261.4 1.910 SOURCE1 8 0.0000 0.0000
br-i 142.4 2.671 SOURCE1 2 0.0245 0.0245
br-n 320.2 1.873 SOURCE3 4 0.0037 0.0046
br-n1 330.4 1.860 SOURCE0 1
br-n2 219.0 2.038 SOURCE3 5 0.0956 0.1082
br-n3 265.9 1.952 SOURCE3 2 0.0000 0.0000
br-n4 282.4 1.926 SOURCE3 3 0.0012 0.0013
br-na 237.3 2.002 SOURCE3 7 0.1938 0.2156
br-nh 270.9 1.944 SOURCE3 1 0.0000 0.0000
br-no 191.0 2.101 SOURCE3 1 0.0000 0.0000
br-o 278.9 1.800 SOURCE0 1
br-oh 237.2 1.866 SOURCE3 1 0.0000 0.0000
br-os 225.6 1.887 SOURCE3 2 0.0000 0.0000
br-p2 174.3 2.210 SOURCE3 9 0.0470 0.0510
br-p3 167.0 2.231 SOURCE3 3 0.0096 0.0101
br-p4 188.8 2.171 SOURCE0 1
br-p5 179.3 2.196 SOURCE3 3 0.0094 0.0099
br-s 170.6 2.220 SOURCE0 1
br-s4 134.3 2.341 SOURCE3 1 0.0000 0.0000
br-s6 172.7 2.214 SOURCE3 3 0.0417 0.0443
br-sh 174.4 2.209 SOURCE3 1 0.0000 0.0000
br-ss 176.6 2.203 SOURCE3 3 0.0033 0.0035
c -c 290.1 1.550 SOURCE1 31 0.0080 0.0100
c -c1 379.8 1.460 SOURCE0 1
c -c2 449.9 1.406 SOURCE3 2 0.0370 0.0370
c -c3 328.3 1.508 SOURCE1 2949 0.0049 0.0060
c -ca 349.7 1.487 SOURCE1 480 0.0031 0.0055
c -cc 377.4 1.462 SOURCE3 132 0.0165 0.0210
c -cd 377.4 1.462 SOURCE3 132 0.0165 0.0210
c -ce 363.8 1.474 SOURCE1 601 0.0091 0.0105
c -cf 363.8 1.474 SOURCE1 601 0.0091 0.0105
c -cg 389.3 1.452 SOURCE3 2 0.0000 0.0000
c -ch 389.3 1.452 SOURCE3 2 same as c -cg
c -cl 293.5 1.766 SOURCE3 6 0.0235 0.0250
c -cu 441.4 1.412 SOURCE2 1 0.0000 0.0000
c -cx 350.8 1.486 SOURCE1 105 0.0000 0.0000
c -cy 308.5 1.529 SOURCE1 18 0.0000 0.0000
c -f 387.9 1.325 SOURCE2 6 0.0140 0.0147
c -ha 325.1 1.101 SOURCE3 53 0.0078 0.0102
c -i 198.9 2.209 SOURCE3 4 0.0332 0.0365
c -n 478.2 1.345 SOURCE1 1235 0.0162 0.0215
c -n2 374.6 1.420 SOURCE0 1
c -n4 255.5 1.546 SOURCE3 4 0.0388 0.0388
c -nc 438.8 1.371 SOURCE3 2 0.0108 0.0108
c -nd 438.8 1.371 SOURCE3 2 same as c -nc
c -ne 388.0 1.409 SOURCE3 3 0.0088 0.0094
c -nf 388.0 1.409 SOURCE3 3 same as c -ne
c -no 260.1 1.540 SOURCE0 1
c -o 648.0 1.214 SOURCE1 3682 0.0134 0.0165
c -oh 466.4 1.306 SOURCE1 271 0.0026 0.0041
c -os 411.3 1.343 SOURCE1 1044 0.0114 0.0171
c -p2 210.3 1.900 SOURCE0 1
c -p3 219.0 1.883 SOURCE3 6 0.0094 0.0129
c -p4 220.6 1.880 SOURCE0 1
c -p5 225.9 1.870 SOURCE0 1
c -pe 204.9 1.911 SOURCE3 3 0.0023 0.0025
c -pf 204.9 1.911 SOURCE3 3 same as c -pe
c -px 208.3 1.904 SOURCE3 1 0.0000 0.0000
c -py 227.6 1.867 SOURCE3 6 0.0141 0.0199
c -s 328.9 1.675 SOURCE1 401 0.0077 0.0128
c -s4 200.4 1.870 SOURCE0 1
c -s6 200.4 1.870 SOURCE0 1
c -sh 249.6 1.781 SOURCE3 6 0.0157 0.0171
c -ss 261.9 1.762 SOURCE1 20 0.0000 0.0000
c -sx 193.3 1.885 SOURCE3 5 0.0070 0.0088
c -sy 202.8 1.865 SOURCE3 5 0.0063 0.0085
c1-c1 986.2 1.181 SOURCE1 265 0.0022 0.0031
c1-c2 625.0 1.307 SOURCE1 18 0.0000 0.0000
c1-c3 368.3 1.470 SOURCE1 215 0.0013 0.0017
c1-ca 404.1 1.440 SOURCE0 1
c1-cg 845.8 1.222 SOURCE3 22 0.0074 0.0101
c1-ch 845.8 1.222 SOURCE3 22 same as c1-cg
c1-cl 419.7 1.631 SOURCE2 6 0.0046 0.0050
c1-cx 399.1 1.444 SOURCE1 38 0.0000 0.0000
c1-f 469.4 1.270 SOURCE2 2 0.0085 0.0085
c1-ha 375.9 1.066 SOURCE3 63 0.0022 0.0035
c1-hc 385.6 1.060 SOURCE0 1
c1-i 318.8 1.989 SOURCE2 4 0.0025 0.0032
c1-n 503.0 1.330 SOURCE0 1
c1-n1 1014.5 1.138 SOURCE1 170 0.0038 0.0055
c1-n2 769.8 1.210 SOURCE3 5 0.0089 0.0115
c1-n3 409.8 1.392 SOURCE2 1 0.0000 0.0000
c1-n4 378.2 1.417 SOURCE3 3 0.0030 0.0032
c1-na 452.0 1.362 SOURCE3 8 0.0031 0.0034
c1-ne 741.8 1.220 SOURCE3 1 0.0000 0.0000
c1-nf 741.8 1.220 SOURCE3 1 same as c1-ne
c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027
c1-nh 465.7 1.353 SOURCE3 3 0.0025 0.0027
c1-no 393.0 1.405 SOURCE3 3 0.0004 0.0005
c1-o 777.0 1.166 SOURCE2 9 0.0044 0.0052
c1-oh 435.6 1.326 SOURCE3 1 0.0000 0.0000
c1-os 437.1 1.325 SOURCE3 3 0.0139 0.0148
c1-p2 289.3 1.770 SOURCE0 1
c1-p3 275.1 1.790 SOURCE0 1
c1-p4 275.1 1.790 SOURCE0 1
c1-p5 302.2 1.753 SOURCE3 2 0.0000 0.0000
c1-s 371.8 1.630 SOURCE1 14 0.0000 0.0000
c1-s2 410.0 1.595 SOURCE3 1 0.0000 0.0000
c1-s4 272.9 1.746 SOURCE3 2 0.0000 0.0000
c1-s6 290.4 1.722 SOURCE3 2 0.0000 0.0000
c1-sh 324.5 1.680 SOURCE0 1
c1-ss 325.4 1.679 SOURCE1 10 0.0000 0.0000
c2-c2 589.7 1.324 SOURCE1 974 0.0048 0.0096
c2-c3 328.3 1.508 SOURCE1 2536 0.0016 0.0021
c2-ca 357.2 1.480 SOURCE0 1
c2-cc 522.6 1.360 SOURCE1 771 0.0152 0.0185
c2-cd 522.6 1.360 SOURCE1 771 0.0152 0.0185
c2-ce 560.5 1.339 SOURCE3 62 0.0085 0.0128
c2-cf 560.5 1.339 SOURCE3 62 same as c2-ce
c2-cl 328.8 1.722 SOURCE1 163 0.0093 0.0098
c2-cu 573.9 1.332 SOURCE2 1 0.0000 0.0000
c2-cx 333.3 1.503 SOURCE2 1 0.0000 0.0000
c2-cy 309.4 1.528 SOURCE2 1 0.0000 0.0000
c2-f 368.7 1.340 SOURCE1 34 0.0000 0.0000
c2-h4 348.6 1.084 SOURCE3 40 0.0037 0.0058
c2-h5 357.5 1.078 SOURCE3 3 0.0061 0.0067
c2-ha 344.3 1.087 SOURCE3 797 0.0030 0.0046
c2-hc 344.3 1.087 SOURCE3 789 0.0030 0.0046
c2-hx 350.1 1.083 SOURCE3 3 0.0008 0.0008
c2-i 223.2 2.153 SOURCE3 2 0.0000 0.0000
c2-n 390.5 1.407 SOURCE3 9 0.0109 0.0124
c2-n1 546.0 1.306 SOURCE3 4 0.0161 0.0161
c2-n2 581.1 1.288 SOURCE1 103 0.0095 0.0100
c2-n3 486.3 1.340 SOURCE0 1
c2-n4 309.1 1.482 SOURCE3 5 0.0047 0.0064
c2-na 411.1 1.391 SOURCE3 31 0.0271 0.0289
c2-nc 533.0 1.313 SOURCE1 99 0.0065 0.0095
c2-nd 533.0 1.313 SOURCE1 99 same as c2-nc
c2-ne 597.7 1.280 SOURCE3 37 0.0090 0.0110
c2-nf 597.7 1.280 SOURCE3 37 same as c2-ne
c2-nh 462.6 1.355 SOURCE3 38 0.0385 0.0413
c2-no 327.6 1.463 SOURCE3 4 0.0013 0.0013
c2-o 546.2 1.261 SOURCE3 4 0.0144 0.0144
c2-oh 425.4 1.333 SOURCE1 53 0.0000 0.0000
c2-os 392.6 1.357 SOURCE1 315 0.0088 0.0097
c2-p2 375.9 1.670 SOURCE3 62 0.0078 0.0147
c2-p3 246.6 1.834 SOURCE3 5 0.0041 0.0042
c2-p4 254.0 1.822 SOURCE0 1
c2-p5 255.2 1.820 SOURCE0 1
c2-pe 355.3 1.691 SOURCE3 52 0.0318 0.0542
c2-pf 355.3 1.691 SOURCE3 52 same as c2-pe
c2-s 281.5 1.734 SOURCE3 4 0.0034 0.0034
c2-s2 393.1 1.610 SOURCE2 1 0.0000 0.0000
c2-s4 263.2 1.760 SOURCE0 1
c2-s6 263.2 1.760 SOURCE0 1
c2-sh 255.3 1.772 SOURCE3 3 0.0068 0.0072
c2-ss 280.0 1.736 SOURCE1 209 0.0135 0.0155
c3-c3 303.1 1.535 SOURCE1 14664 0.0043 0.0048
c3-ca 323.5 1.513 SOURCE1 1813 0.0000 0.0000
c3-cc 337.3 1.499 SOURCE3 50 0.0059 0.0096
c3-cd 337.3 1.499 SOURCE3 50 0.0059 0.0096
c3-ce 331.3 1.505 SOURCE3 9 0.0019 0.0024
c3-cf 331.3 1.505 SOURCE3 9 same as c3-ce
c3-cl 279.0 1.786 SOURCE1 267 0.0151 0.0194
c3-cu 359.4 1.478 SOURCE1 7 0.0000 0.0000
c3-cv 347.6 1.489 SOURCE1 11 0.0000 0.0000
c3-cx 322.5 1.514 SOURCE1 712 0.0044 0.0045
c3-cy 308.5 1.529 SOURCE1 376 0.0000 0.0000
c3-f 363.8 1.344 SOURCE1 617 0.0241 0.0281
c3-h1 335.9 1.093 SOURCE3 2175 0.0045 0.0082
c3-h2 326.4 1.100 SOURCE3 66 0.0110 0.0280
c3-h3 335.9 1.093 SOURCE2 1 0.0000 0.0000
c3-hc 337.3 1.092 SOURCE3 2815 0.0040 0.0059
c3-hx 338.7 1.091 SOURCE3 146 0.0023 0.0066
c3-i 219.1 2.162 SOURCE1 15 0.0000 0.0000
c3-n 330.6 1.460 SOURCE1 187 0.0065 0.0079
c3-n1 325.1 1.470 SOURCE3
c3-n2 313.8 1.477 SOURCE1 129 0.0136 0.0138
c3-n3 320.6 1.470 SOURCE1 1678 0.0013 0.0017
c3-n4 293.6 1.499 SOURCE1 1370 0.0000 0.0000
c3-na 334.7 1.456 SOURCE3 23 0.0096 0.0119
c3-nc 334.7 1.456 SOURCE3 9 0.0091 0.0109
c3-nd 334.7 1.456 SOURCE3 9 same as c3-nc
c3-nh 332.7 1.458 SOURCE3 27 0.0067 0.0085
c3-no 265.4 1.533 SOURCE1 83 0.0163 0.0212
c3-o 422.6 1.335 SOURCE3 4 0.0100 0.0100
c3-oh 314.1 1.426 SOURCE1 914 0.0110 0.0129
c3-os 301.5 1.439 SOURCE1 3123 0.0112 0.0126
c3-p2 234.3 1.855 SOURCE3 9 0.0100 0.0125
c3-p3 240.6 1.844 SOURCE3 109 0.0091 0.0107
c3-p4 247.2 1.833 SOURCE3 29 0.0091 0.0138
c3-p5 259.7 1.813 SOURCE1 84 0.0000 0.0000
c3-px 252.7 1.824 SOURCE3 28 0.0079 0.0098
c3-py 259.7 1.813 SOURCE3 13 0.0144 0.0163
c3-s 212.9 1.845 SOURCE3 4 0.0185 0.0185
c3-s4 233.8 1.807 SOURCE1 139 0.0022 0.0023
c3-s6 254.0 1.774 SOURCE1 118 0.0080 0.0103
c3-sh 225.3 1.822 SOURCE3 12 0.0042 0.0051
c3-ss 225.8 1.821 SOURCE1 358 0.0049 0.0075
c3-sx 232.6 1.809 SOURCE3 30 0.0050 0.0067
c3-sy 248.9 1.782 SOURCE3 31 0.0034 0.0039
ca-ca 478.4 1.387 SOURCE1 6228 0.0096 0.0147
ca-cc 411.7 1.434 SOURCE1 80 0.0000 0.0000
ca-cd 411.7 1.434 SOURCE1 80 0.0000 0.0000
ca-ce 366.0 1.472 SOURCE1 71 0.0029 0.0030
ca-cf 366.0 1.472 SOURCE1 71 0.0029 0.0030
ca-cg 406.6 1.438 SOURCE1 71 0.0045 0.0045
ca-ch 406.6 1.438 SOURCE1 71 0.0045 0.0045
ca-cl 322.8 1.729 SOURCE1 704 0.0095 0.0095
ca-cp 466.1 1.395 SOURCE3 14 0.0098 0.0110
ca-cx 350.8 1.486 SOURCE1 98 0.0064 0.0118
ca-f 363.8 1.344 SOURCE1 205 0.0069 0.0089
ca-h4 342.9 1.088 SOURCE3 57 0.0016 0.0026
ca-h5 347.2 1.085 SOURCE3 15 0.0038 0.0048
ca-ha 344.3 1.087 SOURCE3 1496 0.0024 0.0045
ca-i 252.4 2.095 SOURCE1 51 0.0000 0.0000
ca-n 372.3 1.422 SOURCE3 9 0.0092 0.0098
ca-n1 398.1 1.400 SOURCE3
ca-n2 320.6 1.470 SOURCE2 1 0.0000 0.0000
ca-n4 325.6 1.465 SOURCE1 23 0.0000 0.0000
ca-na 470.3 1.350 SOURCE1 150 0.0091 0.0103
ca-nb 483.1 1.342 SOURCE3 104 0.0052 0.0076
ca-nc 492.9 1.336 SOURCE1 1826 0.0012 0.0020
ca-nd 492.9 1.336 SOURCE1 1826 0.0012 0.0020
ca-ne 361.8 1.431 SOURCE1 52 0.0000 0.0000
ca-nf 361.8 1.431 SOURCE1 52 0.0000 0.0000
ca-nh 449.0 1.364 SOURCE1 137 0.0084 0.0085
ca-no 322.6 1.468 SOURCE1 556 0.0000 0.0000
ca-o 519.7 1.275 SOURCE3 2 0.0000 0.0000
ca-oh 386.1 1.362 SOURCE1 551 0.0000 0.0000
ca-os 372.4 1.373 SOURCE1 1092 0.0048 0.0071
ca-p2 243.0 1.840 SOURCE0 1
ca-p3 252.7 1.824 SOURCE1 145 0.0171 0.0187
ca-p4 264.3 1.806 SOURCE0 1
ca-p5 271.6 1.795 SOURCE1 571 0.0020 0.0028
ca-pe 249.6 1.829 SOURCE3 10 0.0034 0.0042
ca-pf 249.6 1.829 SOURCE3 10 0.0034 0.0042
ca-px 252.1 1.825 SOURCE3 5 0.0153 0.0168
ca-py 268.3 1.800 SOURCE3 3 0.0051 0.0054
ca-s 277.9 1.739 SOURCE3 2 0.0000 0.0000
ca-s4 245.2 1.788 SOURCE1 51 0.0038 0.0048
ca-s6 263.9 1.759 SOURCE1 229 0.0030 0.0036
ca-sh 245.8 1.787 SOURCE3 2 0.0055 0.0055
ca-ss 256.6 1.770 SOURCE1 297 0.0034 0.0041
ca-sx 233.8 1.807 SOURCE3 3 0.0015 0.0016
ca-sy 247.7 1.784 SOURCE3 13 0.0068 0.0094
cc-cc 418.3 1.429 SOURCE1 740 0.0058 0.0069
cc-cd 504.0 1.371 SOURCE3 523 0.0156 0.0217
cc-cf 519.2 1.362 SOURCE3 1 0.0000 0.0000
cc-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000
cc-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000
cc-cl 348.3 1.700 SOURCE3 1 0.0000 0.0000
cc-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037
cc-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051
cc-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039
cc-n 426.0 1.380 SOURCE3 56 0.0075 0.0109
cc-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096
cc-na 438.8 1.371 SOURCE3 440 0.0107 0.0144
cc-nc 431.6 1.376 SOURCE1 88 0.0000 0.0000
cc-nd 494.6 1.335 SOURCE3 203 0.0171 0.0239
cc-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040
cc-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077
cc-os 376.1 1.370 SOURCE3 86 0.0139 0.0192
cc-pd 318.2 1.733 SOURCE3 84 same as cd-pc
cc-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194
cd-cd 418.3 1.429 SOURCE1 740 0.0058 0.0069
cd-cd 504.0 1.371 SOURCE3 523 same as cc-cd
cd-ce 519.2 1.362 SOURCE3 1 same as cc-cf
cd-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000
cd-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000
cd-cl 348.3 1.700 SOURCE3 1 same as cc-cl
cd-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037
cd-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051
cd-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039
cd-n 426.0 1.380 SOURCE3 56 0.0075 0.0109
cd-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096
cd-na 438.8 1.371 SOURCE3 440 0.0107 0.0144
cd-nc 494.6 1.335 SOURCE3 203 0.0171 0.0239
cd-nd 431.6 1.376 SOURCE1 88 0.0000 0.0000
cd-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040
cd-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077
cd-os 376.1 1.370 SOURCE3 86 0.0139 0.0192
cd-pc 318.2 1.733 SOURCE3 84 0.0088 0.0161
cd-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194
ce-ce 390.5 1.451 SOURCE1 66 0.0060 0.0060
ce-cf 562.4 1.338 SOURCE1 543 0.0035 0.0045
ce-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000
ce-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000
ce-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056
ce-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121
ce-n2 599.8 1.279 SOURCE1 75 0.0000 0.0000
ce-ne 381.8 1.414 SOURCE3 7 0.0093 0.0103
ce-nh 484.7 1.341 SOURCE3 1 0.0000 0.0000
ce-p2 259.1 1.814 SOURCE0 1
ce-pe 256.5 1.818 SOURCE3 8 0.0090 0.0108
ce-px 254.6 1.821 SOURCE3 6 0.0034 0.0046
ce-py 272.3 1.794 SOURCE3 5 0.0034 0.0045
ce-s 324.5 1.680 SOURCE0 1
ce-sx 239.7 1.797 SOURCE3 5 0.0080 0.0082
ce-sy 248.9 1.782 SOURCE3 5 0.0105 0.0114
cf-cf 390.5 1.451 SOURCE1 66 0.0060 0.0060
cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf
cf-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000
cf-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000
cf-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056
cf-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121
cf-n2 599.8 1.279 SOURCE1 75 same as ce-n2
cf-nf 381.8 1.414 SOURCE3 7 same as ce-ne
cf-nh 484.7 1.341 SOURCE3 1 same as ce-nh
cf-p2 259.1 1.814 SOURCE0 1 same as ce-p2
cf-pf 256.5 1.818 SOURCE3 8 same as ce-pe
cf-px 254.6 1.821 SOURCE3 6 same as ce-px
cf-py 272.3 1.794 SOURCE3 5 same as ce-py
cf-s 324.5 1.680 SOURCE0 1 same as ce- s
cf-sx 239.7 1.797 SOURCE3 5 same as ce-sx
cf-sy 248.9 1.782 SOURCE3 5 same as ce-sy
cg-cg 494.2 1.377 SOURCE1 42 0.0000 0.0000
cg-ch 949.5 1.191 SOURCE1 80 0.0015 0.0015
cg-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018
cg-ne 450.5 1.363 SOURCE3 4 0.0189 0.0204
cg-pe 429.8 1.621 SOURCE3 11 0.1928 0.2008
ch-ch 494.2 1.377 SOURCE1 42 0.0000 0.0000
ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch
ch-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018
ch-nf 450.5 1.363 SOURCE3 4 same as cg-ne
ch-pf 429.8 1.621 SOURCE3 11 same as cg-pe
cl-cl 143.3 2.267 SOURCE1 2 0.0395 0.0395
cl-cx 301.8 1.755 SOURCE1 64 0.0000 0.0000
cl-cy 292.0 1.768 SOURCE2 2 0.0070 0.0070
cl-f 298.6 1.648 SOURCE2 2 0.0500 0.0500
cl-i 163.5 2.550 SOURCE1 6 0.0605 0.0893
cl-n 331.8 1.728 SOURCE3 3 0.0107 0.0113
cl-n1 431.6 1.630 SOURCE0 1
cl-n2 263.4 1.819 SOURCE3 6 0.0784 0.1020
cl-n3 298.6 1.769 SOURCE3 4 0.0070 0.0095
cl-n4 311.1 1.753 SOURCE3 4 0.0085 0.0098
cl-na 253.2 1.835 SOURCE3 7 0.1858 0.2083
cl-nh 303.2 1.763 SOURCE3 1 0.0000 0.0000
cl-no 250.1 1.840 SOURCE2 1 0.0000 0.0000
cl-o 557.6 1.483 SOURCE3 4 0.0000 0.0000
cl-oh 309.7 1.690 SOURCE2 1 0.0000 0.0000
cl-os 278.8 1.730 SOURCE3 4 0.0000 0.0000
cl-p2 217.5 2.070 SOURCE3 6 0.0086 0.0108
cl-p3 249.4 2.008 SOURCE1 111 0.0000 0.0000
cl-p4 249.4 2.008 SOURCE1 111 0.0000 0.0000
cl-p5 249.4 2.008 SOURCE1 111 0.0000 0.0000
cl-pb 255.6 1.997 SOURCE1 46 0.0000 0.0000
cl-s 208.7 2.072 SOURCE1 6 0.0000 0.0000
cl-s2 172.7 2.161 SOURCE2 1 0.0000 0.0000
cl-s4 208.7 2.072 SOURCE1 6 0.0000 0.0000
cl-s6 208.7 2.072 SOURCE1 6 0.0000 0.0000
cl-sh 208.7 2.072 SOURCE1 6 0.0000 0.0000
cl-ss 208.7 2.072 SOURCE1 6 0.0000 0.0000
cl-sx 208.7 2.072 SOURCE1 6 0.0000 0.0000
cl-sy 208.7 2.072 SOURCE1 6 0.0000 0.0000
cp-cp 346.5 1.490 SOURCE1 242 0.0007 0.0010
cp-nb 470.3 1.350 SOURCE3 2 0.0000 0.0000
cq-cq 346.5 1.490 SOURCE1 242 0.0007 0.0010
cu-cu 653.7 1.294 SOURCE1 10 0.0000 0.0000
cu-cx 327.3 1.509 SOURCE1 20 0.0000 0.0000
cu-ha 353.0 1.081 SOURCE2 3 0.0104 0.0111
cv-cv 568.1 1.335 SOURCE1 25 0.0000 0.0000
cv-cy 323.5 1.513 SOURCE1 50 0.0000 0.0000
cv-ha 344.3 1.087 SOURCE3 2 0.0000 0.0000
cx-cv 328.3 1.508 SOURCE1 2536 Same as
cx-cx 337.3 1.499 SOURCE1 1204 0.0159 0.0183
cx-cy 321.5 1.515 SOURCE3 2 0.0000 0.0000
cx-f 347.2 1.358 SOURCE2 3 0.0047 0.0050
cx-h1 344.3 1.087 SOURCE3 10 0.0013 0.0017
cx-h2 350.1 1.083 SOURCE3 2 0.0000 0.0000
cx-hc 345.8 1.086 SOURCE3 44 0.0009 0.0011
cx-n 315.7 1.475 SOURCE3 1 0.0000 0.0000
cx-n2 309.1 1.482 SOURCE3 2 0.0000 0.0000
cx-n3 318.7 1.472 SOURCE1 134 0.0000 0.0000
cx-oh 387.4 1.361 SOURCE3 3 0.0017 0.0018
cx-os 320.1 1.420 SOURCE3 7 0.0205 0.0222
cx-p3 227.6 1.867 SOURCE2 1 0.0000 0.0000
cx-s4 225.3 1.822 SOURCE2 1 0.0000 0.0000
cx-s6 283.7 1.731 SOURCE2 1 0.0000 0.0000
cx-ss 229.2 1.815 SOURCE2 1 0.0000 0.0000
cy-cy 286.8 1.554 SOURCE1 742 0.0013 0.0041
cy-h1 330.4 1.097 SOURCE3 17 0.0042 0.0058
cy-hc 334.5 1.094 SOURCE3 63 0.0012 0.0014
cy-n3 307.2 1.484 SOURCE1 21 0.0000 0.0000
cy-oh 325.2 1.415 SOURCE3 2 0.0000 0.0000
cy-os 280.7 1.462 SOURCE3 4 0.0101 0.0101
f -n 391.7 1.397 SOURCE3 3 0.0106 0.0112
f -n1 375.7 1.410 SOURCE0 1
f -n2 337.5 1.444 SOURCE3 5 0.0292 0.0377
f -n3 380.6 1.406 SOURCE1 9 0.0000 0.0000
f -n4 526.8 1.308 SOURCE3 2 0.0000 0.0000
f -na 374.5 1.411 SOURCE3 7 0.0537 0.0611
f -nh 357.1 1.426 SOURCE3 3 0.0080 0.0085
f -no 314.4 1.467 SOURCE2 1 0.0000 0.0000
f -o 442.2 1.330 SOURCE0 1
f -oh 305.4 1.444 SOURCE3 1 0.0000 0.0000
f -os 326.2 1.423 SOURCE3 2 0.0000 0.0000
f -p2 287.3 1.536 SOURCE3 7 0.1437 0.2054
f -p3 254.5 1.578 SOURCE2 8 0.0093 0.0103
f -p4 246.0 1.590 SOURCE0 1
f -p5 253.8 1.579 SOURCE1 72 0.0000 0.0000
f -s 233.3 1.660 SOURCE0 1
f -s2 244.4 1.643 SOURCE2 1 0.0000 0.0000
f -s4 282.4 1.591 SOURCE2 4 0.0065 0.0065
f -s6 312.1 1.556 SOURCE2 5 0.0163 0.0220
f -sh 240.4 1.649 SOURCE3 1 0.0000 0.0000
f -ss 250.5 1.634 SOURCE3 3 0.0147 0.0156
hn-n 410.2 1.009 SOURCE3 149 0.0089 0.0098
hn-n1 455.1 0.986 SOURCE2 1 0.0000 0.0000
hn-n2 375.5 1.029 SOURCE3 108 0.0070 0.0096
hn-n3 394.1 1.018 SOURCE3 157 0.0063 0.0086
hn-n4 369.0 1.033 SOURCE3 264 0.0054 0.0082
hn-na 406.6 1.011 SOURCE3 46 0.0076 0.0107
hn-nh 401.2 1.014 SOURCE3 209 0.0068 0.0091
hn-no 385.6 1.023 SOURCE3 1 0.0000 0.0000
ho-o 357.9 0.981 SOURCE3 1 0.0000 0.0000
ho-oh 369.6 0.974 SOURCE3 367 0.0069 0.0105
hp-p2 385.1 1.336 SOURCE3 87 0.1430 0.1706
hp-p3 303.1 1.409 SOURCE3 101 0.0170 0.0617
hp-p4 368.7 1.349 SOURCE3 17 0.1277 0.1577
hp-p5 305.0 1.407 SOURCE3 7 0.0049 0.0062
hs-s 286.4 1.353 SOURCE3 1 0.0000 0.0000
hs-s4 266.4 1.375 SOURCE3 5 0.0004 0.0004
hs-s6 280.8 1.359 SOURCE3 5 0.0012 0.0015
hs-sh 302.2 1.337 SOURCE3 98 0.0150 0.0486
i -i 109.2 2.917 SOURCE1 1 0.0000 0.0000
i -n 278.3 2.098 SOURCE3 5 0.0153 0.0156
i -n1 302.1 2.060 SOURCE0 1
i -n2 182.6 2.304 SOURCE3 6 0.1010 0.1186
i -n3 231.8 2.185 SOURCE3 3 0.0412 0.0437
i -n4 246.6 2.155 SOURCE3 3 0.0158 0.0168
i -na 260.5 2.129 SOURCE3 8 0.0838 0.1276
i -nh 249.2 2.150 SOURCE3 1 0.0000 0.0000
i -no 211.0 2.231 SOURCE3 1 0.0000 0.0000
i -o 323.8 1.980 SOURCE0 1
i -oh 247.9 2.101 SOURCE3 2 0.0000 0.0000
i -os 233.6 2.129 SOURCE3 3 0.0138 0.0146
i -p2 108.2 2.643 SOURCE3 6 0.0266 0.0297
i -p3 123.6 2.566 SOURCE3 3 0.0015 0.0016
i -p4 183.0 2.352 SOURCE3 4 0.2600 0.2600
i -p5 117.3 2.596 SOURCE3 3 0.0135 0.0143
i -s 175.1 2.430 SOURCE0 1
i -s4 82.8 2.870 SOURCE0 1
i -s6 82.8 2.870 SOURCE3 1 0.0000 0.0000
i -sh 138.5 2.560 SOURCE0 1
i -ss 135.9 2.571 SOURCE3 3 0.0061 0.0065
n -n 469.7 1.390 SOURCE3 5 0.0035 0.0038
n -n1 553.9 1.340 SOURCE0 1
n -n2 499.7 1.371 SOURCE3 9 0.0164 0.0200
n -n3 443.3 1.408 SOURCE3 5 0.0077 0.0087
n -n4 410.8 1.432 SOURCE3 5 0.0096 0.0098
n -na 486.8 1.379 SOURCE3 11 0.0052 0.0071
n -nc 532.1 1.352 SOURCE3 4 0.0055 0.0058
n -nd 532.1 1.352 SOURCE3 4 same as n -nc
n -nh 437.7 1.412 SOURCE3 4 0.0035 0.0037
n -no 381.2 1.456 SOURCE3 4 0.0278 0.0327
n -o 646.6 1.264 SOURCE3 9 0.0336 0.0381
n -oh 395.4 1.410 SOURCE3 6 0.0078 0.0106
n -os 372.3 1.429 SOURCE3 7 0.0364 0.0528
n -p2 310.3 1.733 SOURCE3 8 0.0143 0.0217
n -p3 282.2 1.770 SOURCE3 9 0.0102 0.0118
n -p4 309.5 1.734 SOURCE3 1 0.0000 0.0000
n -p5 327.0 1.713 SOURCE3 4 0.0084 0.0109
n -pc 304.8 1.740 SOURCE3 3 0.0009 0.0010
n -pd 304.8 1.740 SOURCE3 3 same as n -pc
n -s 247.5 1.767 SOURCE3 3 0.0011 0.0011
n -s4 238.2 1.782 SOURCE3 4 0.0154 0.0214
n -s6 270.8 1.732 SOURCE3 4 0.0177 0.0224
n -sh 273.6 1.728 SOURCE3 4 0.0108 0.0128
n -ss 281.6 1.717 SOURCE3 7 0.0120 0.0133
n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000
n1-n1 1365.7 1.100 SOURCE3
n1-n2 857.4 1.216 SOURCE1 19 0.0000 0.0000
n1-n3 535.7 1.350 SOURCE0 1
n1-n4 518.2 1.360 SOURCE0 1
n1-na 535.7 1.350 SOURCE0 1
n1-nc 857.4 1.216 SOURCE1 38 0.0000 0.0000
n1-nd 857.4 1.216 SOURCE1 38 0.0000 0.0000
n1-ne 751.9 1.252 SOURCE2 1 0.0000 0.0000
n1-nf 751.9 1.252 SOURCE2 1 same as n1-ne
n1-nh 553.9 1.340 SOURCE0 1
n1-no 454.8 1.400 SOURCE0 1
n1-o 617.5 1.277 SOURCE3 5 0.0340 0.0438
n1-oh 569.8 1.300 SOURCE0 1
n1-os 550.5 1.310 SOURCE0 1
n1-p2 358.8 1.678 SOURCE3 2 0.0282 0.0282
n1-p3 376.7 1.660 SOURCE0 1
n1-p4 353.0 1.680 SOURCE3
n1-p5 482.7 1.571 SOURCE1 132 0.0000 0.0000
n1-s 328.7 1.659 SOURCE3 6 0.0693 0.0789
n1-s2 604.3 1.449 SOURCE2 2 0.0010 0.0010
n1-s4 336.8 1.650 SOURCE0 1
n1-s6 670.3 1.416 SOURCE2 2 0.0000 0.0000
n1-sh 376.1 1.610 SOURCE0 1
n1-ss 376.1 1.610 SOURCE0 1
n2-n2 702.7 1.271 SOURCE3 27 0.0228 0.0347
n2-n3 574.8 1.329 SOURCE2 1 0.0000 0.0000
n2-n4 200.8 1.679 SOURCE3 7 0.2778 0.3138
n2-na 450.4 1.403 SOURCE3 14 0.0399 0.0575
n2-nc 743.9 1.255 SOURCE1 13 same as n2-nd
n2-nd 743.9 1.255 SOURCE1 13 0.0000 0.0000
n2-ne 685.5 1.278 SOURCE3 30 0.0224 0.0302
n2-nf 685.5 1.278 SOURCE3 30 same as n2-ne
n2-nh 525.1 1.356 SOURCE3 22 0.0218 0.0300
n2-no 231.9 1.626 SOURCE3 4 0.1591 0.1933
n2-o 789.9 1.209 SOURCE3 20 0.0284 0.0344
n2-oh 416.2 1.394 SOURCE1 67 0.0000 0.0000
n2-os 400.5 1.406 SOURCE3 10 0.0120 0.0147
n2-p2 438.3 1.605 SOURCE3 35 0.0392 0.0737
n2-p3 286.5 1.764 SOURCE3 7 0.0320 0.0374
n2-p4 317.7 1.724 SOURCE0 1
n2-p5 445.8 1.599 SOURCE1 7 0.0000 0.0000
n2-pe 527.9 1.540 SOURCE3 20 0.1112 0.1392
n2-pf 527.9 1.540 SOURCE3 20 same as n2-pe
n2-s 458.1 1.541 SOURCE1 37 0.0000 0.0000
n2-s2 499.0 1.512 SOURCE2 1 0.0000 0.0000
n2-s4 376.1 1.610 SOURCE0 1
n2-s6 468.9 1.533 SOURCE3 3 0.0144 0.0144
n2-sh 266.6 1.738 SOURCE3 5 0.0405 0.0511
n2-ss 331.4 1.656 SOURCE1 36 0.0000 0.0000
n3-n3 383.6 1.454 SOURCE1 44 0.0000 0.0000
n3-n4 434.9 1.414 SOURCE1 13 0.0000 0.0000
n3-na 426.7 1.420 SOURCE1 68 0.0000 0.0000
n3-nh 426.7 1.420 SOURCE1 68 0.0000 0.0000
n3-no 394.5 1.445 SOURCE3 3 0.0196 0.0208
n3-o 564.0 1.303 SOURCE3 4 0.1197 0.1217
n3-oh 413.5 1.396 SOURCE1 28 0.0000 0.0000
n3-os 359.6 1.440 SOURCE1 34 0.0301 0.0315
n3-p2 366.6 1.670 SOURCE0 1
n3-p3 312.8 1.730 SOURCE1 40 0.0000 0.0000
n3-p4 341.1 1.697 SOURCE1 88 0.0000 0.0000
n3-p5 373.6 1.663 SOURCE1 501 0.0033 0.0086
n3-s 232.3 1.792 SOURCE3 3 0.0168 0.0178
n3-s4 251.3 1.761 SOURCE3 6 0.0563 0.0766
n3-s6 353.8 1.632 SOURCE1 99 0.0090 0.0136
n3-sh 265.9 1.739 SOURCE3 3 0.0145 0.0154
n3-ss 277.9 1.722 SOURCE3 5 0.0172 0.0207
n4-n4 349.9 1.484 SOURCE3 4 0.0089 0.0089
n4-na 407.0 1.435 SOURCE3 9 0.0242 0.0390
n4-nh 369.7 1.466 SOURCE3 5 0.0097 0.0108
n4-no 354.2 1.480 SOURCE0 1
n4-o 463.6 1.361 SOURCE3 3 0.0039 0.0041
n4-oh 408.2 1.400 SOURCE3 3 0.0108 0.0115
n4-os 381.8 1.421 SOURCE3 5 0.0225 0.0249
n4-p2 185.9 1.942 SOURCE3 10 0.0514 0.0643
n4-p3 215.1 1.880 SOURCE3 5 0.0143 0.0146
n4-p4 187.6 1.938 SOURCE3 1 0.0000 0.0000
n4-p5 242.9 1.830 SOURCE3 5 0.0082 0.0087
n4-py 204.2 1.902 SOURCE3 4 0.0000 0.0000
n4-s 210.3 1.832 SOURCE3 3 0.0004 0.0004
n4-s4 151.0 1.972 SOURCE3 3 0.0187 0.0198
n4-s6 172.7 1.914 SOURCE3 5 0.0414 0.0432
n4-sh 221.5 1.811 SOURCE3 3 0.0025 0.0027
n4-ss 221.0 1.812 SOURCE3 5 0.0061 0.0064
na-na 453.3 1.401 SOURCE1 40 0.0000 0.0000
na-nc 535.7 1.350 SOURCE3 152 0.0117 0.0180
na-nd 535.7 1.350 SOURCE3 152 0.0117 0.0180
na-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000
na-no 401.9 1.439 SOURCE3 9 0.0241 0.0289
na-o 644.3 1.265 SOURCE1 25 0.0345 0.0347
na-oh 412.2 1.397 SOURCE3 9 0.0161 0.0217
na-os 355.2 1.444 SOURCE3 45 0.0349 0.0423
na-p2 297.8 1.749 SOURCE3 11 0.0164 0.0192
na-p3 288.0 1.762 SOURCE3 8 0.0101 0.0113
na-p4 492.4 1.564 SOURCE3 5 0.2116 0.2161
na-p5 325.3 1.715 SOURCE3 11 0.0197 0.0238
na-pc 311.1 1.732 SOURCE3 81 0.0124 0.0207
na-pd 311.1 1.732 SOURCE3 81 same as na-pc
na-py 327.8 1.712 SOURCE3 2 0.0000 0.0000
na-s 248.7 1.765 SOURCE3 8 0.0083 0.0095
na-s4 231.7 1.793 SOURCE3 10 0.0316 0.0421
na-s6 274.3 1.727 SOURCE3 10 0.0169 0.0201
na-sh 278.6 1.721 SOURCE3 9 0.0101 0.0113
na-ss 270.1 1.733 SOURCE3 38 0.0280 0.0412
na-sy 274.3 1.727 SOURCE3 1
nb-nb 550.2 1.342 SOURCE1 15 0.0307 0.0314
nb-pb 461.1 1.587 SOURCE1 162 0.0076 0.0091
nc-nc 486.8 1.379 SOURCE3 9 0.0145 0.0164
nc-nd 602.9 1.315 SOURCE3 9 0.0205 0.0221
nc-os 414.9 1.395 SOURCE1 46 0.0163 0.0188
nc-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000
nc-sy 439.8 1.555 SOURCE3 2
nd-nd 486.8 1.379 SOURCE3 9 0.0145 0.0164
nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd
nd-os 414.9 1.395 SOURCE1 46 0.0163 0.0188
nd-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000
nd-sy 439.8 1.555 SOURCE3 2
ne-ne 355.3 1.479 SOURCE3 19 0.0960 0.1705
ne-nf 738.6 1.257 SOURCE3 1 0.0000 0.0000
ne-o 736.4 1.228 SOURCE3 40 0.0207 0.0255
ne-p2 493.9 1.563 SOURCE3 14 0.0950 0.1325
ne-pe 327.8 1.712 SOURCE3 28 0.0848 0.1076
ne-px 336.6 1.702 SOURCE3 11 0.0578 0.0883
ne-py 320.2 1.721 SOURCE3 15 0.0497 0.0702
ne-s 463.5 1.537 SOURCE3 22 0.1396 0.1708
ne-sx 207.3 1.838 SOURCE3 7 0.0760 0.1060
ne-sy 257.1 1.752 SOURCE3 7 0.0640 0.0814
nf-nf 355.3 1.479 SOURCE3 19 same as ne-ne
nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf
nf-o 736.4 1.228 SOURCE3 40 same as ne- o
nf-p2 493.9 1.563 SOURCE3 14 same as ne-p2
nf-pf 327.8 1.712 SOURCE3 28 same as ne-pe
nf-px 336.6 1.702 SOURCE3 11 same as ne-px
nf-py 320.2 1.721 SOURCE3 15 same as ne-py
nf-s 463.5 1.537 SOURCE3 22 same as ne- s
nf-sx 207.3 1.838 SOURCE3 7 same as ne-sx
nf-sy 257.1 1.752 SOURCE3 7 same as ne-sy
nh-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000
nh-no 381.2 1.456 SOURCE3 4 0.0364 0.0370
nh-o 596.2 1.287 SOURCE3 3 0.0424 0.0450
nh-oh 359.6 1.440 SOURCE3 1 0.0000 0.0000
nh-os 358.5 1.441 SOURCE3 3 0.0029 0.0031
nh-p2 357.8 1.679 SOURCE3 17 0.0422 0.0872
nh-p3 312.8 1.730 SOURCE3 3 0.0015 0.0016
nh-p4 333.1 1.706 SOURCE3 3 0.0008 0.0008
nh-p5 365.6 1.671 SOURCE3 3 0.0007 0.0007
nh-s 237.0 1.784 SOURCE3 3 0.0072 0.0076
nh-s4 259.1 1.749 SOURCE3 3 0.0192 0.0203
nh-s6 300.0 1.693 SOURCE3 3 0.0036 0.0038
nh-sh 288.3 1.708 SOURCE3 1 0.0000 0.0000
nh-ss 288.3 1.708 SOURCE1 52 0.0015 0.0015
nh-sy 324.2 1.664 SOURCE3 1 0.0000 0.0000
no-no 138.3 1.824 SOURCE3 1 0.0000 0.0000
no-o 761.2 1.219 SOURCE1 1838 0.0023 0.0049
no-oh 400.5 1.406 SOURCE2 1 0.0000 0.0000
no-os 320.8 1.477 SOURCE3 4 0.0526 0.0532
no-p2 306.3 1.738 SOURCE3 10 0.2024 0.2231
no-p3 234.7 1.844 SOURCE3 3 0.0005 0.0005
no-p4 220.4 1.870 SOURCE3 3 0.0005 0.0006
no-p5 240.5 1.834 SOURCE3 4 0.0019 0.0020
no-s 263.8 1.742 SOURCE3 2 0.0000 0.0000
no-s4 143.0 1.996 SOURCE3 3 0.0295 0.0313
no-s6 149.6 1.976 SOURCE3 3 0.0490 0.0520
no-sh 225.4 1.804 SOURCE3 1 0.0000 0.0000
no-ss 212.4 1.828 SOURCE3 3 0.0230 0.0244
o -o 384.3 1.430 SOURCE3 2 0.0500 0.0500
o -oh 294.6 1.517 SOURCE3 2 0.0000 0.0000
o -os 306.3 1.504 SOURCE3 3 0.0110 0.0117
o -p2 449.7 1.508 SOURCE3 17 0.0167 0.0306
o -p3 440.4 1.515 SOURCE3 35 0.0214 0.0297
o -p4 456.4 1.503 SOURCE3 42 0.0343 0.0749
o -p5 487.7 1.481 SOURCE1 263 0.0180 0.0205
o -pe 432.6 1.521 SOURCE3 20 0.0138 0.0171
o -pf 432.6 1.521 SOURCE3 20 same as o -pe
o -px 459.2 1.501 SOURCE3 37 0.0125 0.0160
o -py 477.5 1.488 SOURCE3 63 0.0063 0.0091
o -s 194.8 1.802 SOURCE3 2 0.0000 0.0000
o -s2 333.6 1.599 SOURCE3 3 0.0666 0.0707
o -s4 448.7 1.497 SOURCE1 90 0.0000 0.0000
o -s6 541.1 1.436 SOURCE1 1038 0.0072 0.0128
o -sh 328.0 1.605 SOURCE3 2 0.0000 0.0000
o -ss 398.5 1.537 SOURCE3 3 0.0434 0.0501
o -sx 434.2 1.508 SOURCE3 40 0.0083 0.0130
o -sy 493.0 1.466 SOURCE3 92 0.0077 0.0114
oh-oh 340.5 1.469 SOURCE3 1 0.0000 0.0000
oh-os 342.6 1.467 SOURCE3 3 0.0065 0.0072
oh-p2 316.8 1.630 SOURCE3 8 0.0600 0.0916
oh-p3 278.8 1.677 SOURCE3 3 0.0140 0.0148
oh-p4 307.4 1.641 SOURCE3 4 0.0092 0.0092
oh-p5 321.2 1.625 SOURCE3 92 0.0293 0.0451
oh-py 332.1 1.613 SOURCE3 79 0.0111 0.0138
oh-s 190.0 1.812 SOURCE3 2 0.0000 0.0000
oh-s4 274.3 1.670 SOURCE3 3 0.0173 0.0184
oh-s6 344.1 1.588 SOURCE3 13 0.0072 0.0091
oh-sh 258.6 1.692 SOURCE3 2 0.0003 0.0003
oh-ss 265.6 1.682 SOURCE3 4 0.0131 0.0131
oh-sy 302.6 1.634 SOURCE3 4 0.0153 0.0154
os-os 343.6 1.466 SOURCE1 20 0.0047 0.0067
os-p2 371.9 1.573 SOURCE1 16 0.0000 0.0000
os-p3 272.2 1.686 SOURCE3 6 0.0141 0.0201
os-p4 311.6 1.636 SOURCE3 4 0.0056 0.0057
os-p5 342.5 1.602 SOURCE1 248 0.0332 0.0400
os-py 328.5 1.617 SOURCE3 17 0.0082 0.0139
os-s 195.8 1.800 SOURCE3 3 0.0049 0.0052
os-s4 253.9 1.699 SOURCE3 8 0.0194 0.0223
os-s6 355.0 1.577 SOURCE1 75 0.0019 0.0030
os-sh 273.6 1.671 SOURCE3 3 0.0100 0.0106
os-ss 250.5 1.704 SOURCE3 9 0.0241 0.0277
os-sy 253.9 1.699 SOURCE3 1 0.0000 0.0000
p2-p2 490.3 1.786 SOURCE3 25 0.3198 0.3488
p2-p3 211.9 2.152 SOURCE3 9 0.1116 0.1777
p2-p4 200.4 2.179 SOURCE0 1
p2-p5 199.9 2.180 SOURCE0 1
p2-pe 401.6 1.867 SOURCE3 16 0.3079 0.3571
p2-pf 401.6 1.867 SOURCE3 16 same as p2-pe
p2-s 361.6 1.772 SOURCE3 26 0.2523 0.3014
p2-s4 139.4 2.190 SOURCE0 1
p2-s6 142.3 2.180 SOURCE0 1
p2-sh 224.0 1.971 SOURCE3 10 0.2263 0.2829
p2-ss 226.6 1.966 SOURCE3 10 0.2189 0.2739
p3-p3 186.5 2.214 SOURCE1 41 0.0000 0.0000
p3-p4 185.7 2.216 SOURCE3 3 0.0010 0.0011
p3-p5 186.9 2.213 SOURCE3 9 0.0257 0.0265
p3-s 179.7 2.070 SOURCE0 1
p3-s4 173.2 2.087 SOURCE3 8 0.1935 0.2235
p3-s6 176.9 2.077 SOURCE3 11 0.1085 0.1420
p3-sh 157.3 2.132 SOURCE3 3 0.0073 0.0078
p3-ss 161.0 2.121 SOURCE3 3 0.0056 0.0059
p4-p4 273.1 2.034 SOURCE1 1 0.0000 0.0000
p4-p5 178.0 2.237 SOURCE0 1
p4-s 152.7 2.146 SOURCE3 5 0.0571 0.0601
p4-s4 123.2 2.251 SOURCE0 1
p4-s6 118.9 2.269 SOURCE0 1
p4-sh 163.1 2.115 SOURCE3 4 0.0006 0.0008
p4-ss 167.0 2.104 SOURCE3 4 0.0042 0.0044
p5-p5 261.4 2.054 SOURCE1 1 0.0000 0.0000
p5-s 250.8 1.922 SOURCE1 89 0.0097 0.0140
p5-s4 191.9 2.040 SOURCE0 1
p5-s6 191.9 2.040 SOURCE0 1
p5-sh 175.0 2.082 SOURCE3 3 0.0033 0.0035
p5-ss 164.8 2.110 SOURCE3 6 0.0379 0.0531
pe-pe 240.7 2.092 SOURCE3 7 0.1280 0.1369
pe-pf 260.8 2.055 SOURCE3 1 0.0000 0.0000
pe-px 291.4 2.005 SOURCE3 12 0.2364 0.2609
pe-py 278.6 2.025 SOURCE3 12 0.2453 0.2617
pe-s 374.7 1.758 SOURCE3 31 0.2925 0.3197
pe-sx 145.9 2.168 SOURCE3 9 0.1092 0.1743
pe-sy 133.0 2.213 SOURCE3 6 0.0106 0.0127
pf-pf 240.7 2.092 SOURCE3 7 same as pe-pe
pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf
pf-px 291.4 2.005 SOURCE3 12 same as pe-px
pf-py 278.6 2.025 SOURCE3 12 same as pe-py
pf-s 374.7 1.758 SOURCE3 31 same as pe- s
pf-sx 145.9 2.168 SOURCE3 9 same as pe-sx
pf-sy 133.0 2.213 SOURCE3 6 same as pe-sy
px-py 192.3 2.199 SOURCE3 5 0.0221 0.0238
px-sx 125.4 2.242 SOURCE3 3 0.0112 0.0119
px-sy 123.7 2.249 SOURCE3 3 0.0256 0.0272
py-py 197.5 2.186 SOURCE3 8 0.0110 0.0132
py-sx 121.2 2.259 SOURCE3 7 0.0595 0.0603
py-sy 141.7 2.182 SOURCE3 5 0.0044 0.0047
s -s 169.0 2.030 SOURCE3 1 0.0000 0.0000
s -s2 229.2 1.897 SOURCE1 5 0.0000 0.0000
s -s4 152.8 2.076 SOURCE3 4 0.0345 0.0345
s -s6 166.0 2.038 SOURCE3 3 0.0293 0.0311
s -sh 142.0 2.110 SOURCE3 2 0.0000 0.0000
s -ss 148.5 2.089 SOURCE3 1 0.0000 0.0000
s4-s4 151.5 2.080 SOURCE0 1
s4-s6 151.5 2.080 SOURCE0 1
s4-sh 125.7 2.168 SOURCE3 3 0.0214 0.0227
s4-ss 126.2 2.166 SOURCE3 5 0.0241 0.0247
s6-s6 151.5 2.080 SOURCE0 1
s6-sh 142.6 2.108 SOURCE3 3 0.0136 0.0144
s6-ss 139.6 2.118 SOURCE3 5 0.0198 0.0209
sh-sh 158.9 2.058 SOURCE2 1 0.0000 0.0000
sh-ss 155.8 2.067 SOURCE3 3 0.0027 0.0029
ss-ss 161.7 2.050 SOURCE1 225 0.0015 0.0015
sx-sx 80.9 2.391 SOURCE3 3 0.0174 0.0185
sx-sy 105.3 2.255 SOURCE3 5 0.0703 0.0737
sy-sy 106.4 2.250 SOURCE3 3 0.0272 0.0289
hw-ow-hw 100. 104.52 TIP3P water
hw-hw-ow 0. 127.74 (found in crystallographic water with 3 bonds)
br-c -br 66.9 113.10 SOURCE0 1
br-c -c3 63.3 110.74 SOURCE3 1 0.0000 0.0000
br-c -o 63.2 121.46 SOURCE3 5 1.5866 1.6264
c -c -c 62.3 111.68 SOURCE3 2 6.1226 6.1226
c -c -c3 61.7 116.86 SOURCE3 5 0.1552 0.1653
c -c -cc 64.0 111.67 SOURCE3 4 5.1992 5.5146
c -c -cd 64.0 111.67 SOURCE3 4 5.1992 5.5146
c -c -ha 44.8 115.43 SOURCE2 3 0.5556 0.6549
c -c -hc 44.6 117.08 SOURCE0 1
c -c -n 69.9 104.81 SOURCE3 2 0.0000 0.0000
c -c -o 66.8 122.34 SOURCE3 24 2.7100 3.2125
c -c -oh 68.2 113.23 SOURCE3 5 0.4643 0.5615
c1-c -c1 65.1 115.32 SOURCE0 1
c1-c -o 69.9 122.34 SOURCE0 1
c2-c -c2 67.2 116.78 SOURCE0 1
c2-c -ha 48.6 115.95 SOURCE0 1
c2-c -o 72.8 119.12 SOURCE3 2 0.0000 0.0000
c2-c -s 64.7 119.16 SOURCE3 2 0.0000 0.0000
c3-c -c3 62.8 116.05 SOURCE3 11 0.9292 1.0986
c3-c -ca 62.3 119.53 SOURCE3 3 0.4442 0.4712
c3-c -cc 67.2 104.51 SOURCE3 1 0.0000 0.0000
c3-c -cd 67.2 104.51 SOURCE3 1 same as c3-c -cc
c3-c -ce 63.2 117.28 SOURCE3 2 0.7766 0.7766
c3-c -cf 63.2 117.28 SOURCE3 2 same as c3-c -ce
c3-c -cg 64.3 115.00 SOURCE2 1 0.0000 0.0000
c3-c -ch 64.3 115.00 SOURCE2 1 same as c3-c -cg
c3-c -cl 58.2 111.99 SOURCE3 2 0.0125 0.0125
c3-c -f 66.9 110.70 SOURCE2 1 0.0000 0.0000
c3-c -ha 46.0 115.22 SOURCE3 15 0.2737 0.3181
c3-c -i 56.9 112.94 SOURCE3 1 0.0000 0.0000
c3-c -n 67.9 115.15 SOURCE3 153 1.9677 2.7443
c3-c -n2 66.6 114.53 SOURCE0 1
c3-c -n4 64.6 112.26 SOURCE3 2 0.0000 0.0000
c3-c -ne 67.2 113.38 SOURCE3 1 0.0000 0.0000
c3-c -nf 67.2 113.38 SOURCE3 1 same as c3-c -ne
c3-c -nh 68.2 113.58 SOURCE0 1
c3-c -o 68.0 123.11 SOURCE3 267 2.2483 3.0977
c3-c -oh 69.8 112.20 SOURCE3 14 1.4815 1.8324
c3-c -os 69.3 111.96 SOURCE3 15 1.8520 2.3072
c3-c -p3 74.5 116.42 SOURCE3 3 0.1217 0.1291
c3-c -p5 74.2 118.90 SOURCE0 1
c3-c -pe 74.2 114.85 SOURCE3 1 0.0000 0.0000
c3-c -pf 74.2 114.85 SOURCE3 1 same as c3-c -pe
c3-c -px 74.2 115.60 SOURCE3 1 0.0000 0.0000
c3-c -py 74.5 118.16 SOURCE3 3 1.0121 1.0735
c3-c -s 62.0 123.73 SOURCE3 9 1.2078 1.4528
c3-c -s4 59.6 114.79 SOURCE0 1
c3-c -s6 59.7 114.72 SOURCE0 1
c3-c -sh 62.0 114.21 SOURCE3 3 2.0662 2.3916
c3-c -ss 62.4 114.32 SOURCE3 5 2.0411 2.7478
c3-c -sx 59.5 113.97 SOURCE3 3 0.0575 0.0610
c3-c -sy 59.9 114.28 SOURCE3 3 0.6921 0.7341
ca-c -ca 62.8 119.53 SOURCE3 1 0.0000 0.0000
ca-c -cc 64.8 114.09 SOURCE3 2 0.0000 0.0000
ca-c -cd 64.8 114.09 SOURCE3 2 0.0000 0.0000
ca-c -ha 46.8 114.12 SOURCE3 1 0.0000 0.0000
ca-c -n 69.4 112.03 SOURCE3 3 5.1757 5.5118
ca-c -o 68.7 123.44 SOURCE3 18 2.1221 2.5574
ca-c -oh 69.5 115.46 SOURCE3 3 1.8325 2.0619
ca-c -os 68.8 115.54 SOURCE3 5 2.1366 2.6708
ca-c -s 62.2 124.28 SOURCE3 2 2.3863 2.3863
ca-c -sh 61.1 118.63 SOURCE3 1 0.0000 0.0000
cc-c -cc 65.3 114.45 SOURCE3 7 5.3959 6.2434
cd-c -cd 65.3 114.45 SOURCE3 7 5.3959 6.2434
cc-c -cd 65.7 112.79 SOURCE3 1 0.0000 0.0000
cc-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407
cd-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407
cc-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784
cd-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784
cc-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842
cd-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842
cd-c -oh 71.5 111.59 SOURCE3 1 0.0000 0.0000
cc-c -oh 71.5 111.59 SOURCE3 1 same as cd-c -oh
ce-c -ce 64.1 116.78 SOURCE3 1 0.0000 0.0000
cf-c -cf 64.1 116.78 SOURCE3 1 same as ce-c -ce
ce-c -ha 46.9 115.22 SOURCE3 7 1.6044 2.4188
cf-c -ha 46.9 115.22 SOURCE3 7 same as ce-c -ha
ce-c -n 68.9 115.01 SOURCE3 2 0.5478 0.5478
cf-c -n 68.9 115.01 SOURCE3 2 same as ce-c -n
ce-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085
cf-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085
ce-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261
cf-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261
ce-c -s 64.1 117.80 SOURCE3 1 0.0000 0.0000
cf-c -s 64.1 117.80 SOURCE3 1 same as ce-c -s
cg-c -cg 65.4 115.38 SOURCE3 1 0.0000 0.0000
ch-c -ch 65.4 115.38 SOURCE3 1 same as cg-c -cg
cg-c -ha 47.8 113.90 SOURCE2 1 0.0000 0.0000
ch-c -ha 47.8 113.90 SOURCE2 1 same as cg-c -ha
cg-c -o 70.2 122.31 SOURCE3 2 0.0000 0.0000
ch-c -o 70.2 122.31 SOURCE3 2 same as cg-c -o
cl-c -cl 54.8 111.30 SOURCE2 1 0.0000 0.0000
cl-c -f 59.0 112.00 SOURCE2 1 0.0000 0.0000
cl-c -ha 40.4 109.90 SOURCE2 1 0.0000 0.0000
cl-c -o 59.8 121.51 SOURCE3 6 1.5810 1.6987
cl-c -s 56.7 127.60 SOURCE2 1 0.0000 0.0000
cx-c -cx 85.4 64.60 SOURCE2 1 0.0000 0.0000
cy-c -cy 70.1 90.55 SOURCE2 2 2.4500 2.4500
cy-c -o 64.1 135.74 SOURCE3 4 2.0890 2.0890
cy-c -os 74.8 94.37 SOURCE3 2 0.0000 0.0000
f -c -f 72.2 107.35 SOURCE2 2 0.2500 0.2500
f -c -h 51.5 109.90 SOURCE2 1 0.0000 0.0000
f -c -o 73.2 123.44 SOURCE0 1
f -c -s 63.4 124.00 SOURCE2 1 0.0000 0.0000
h -c -o 53.1 127.30 SOURCE2 1 0.0000 0.0000
ha-c -ha 37.9 115.61 SOURCE3 4 0.0329 0.0458
ha-c -i 36.7 110.58 SOURCE3 1 0.0000 0.0000
ha-c -n 52.4 112.37 SOURCE3 4 0.5562 0.6424
ha-c -o 54.3 121.94 SOURCE3 51 1.7337 2.3235
ha-c -oh 54.0 111.82 SOURCE3 4 1.9074 1.9375
ha-c -os 53.2 110.34 SOURCE3 8 1.6046 1.9344
ha-c -s 44.3 119.56 SOURCE3 3 0.7139 0.7586
hc-c -hc 39.3 115.68 SOURCE0 1
hc-c -n 51.1 120.00 SOURCE0 1
hc-c -nh 52.5 112.70 SOURCE0 1
hc-c -o 55.4 120.00 SOURCE0 1
hc-c -oh 54.1 113.70 SOURCE0 1
hc-c -os 52.9 113.58 SOURCE0 1
i -c -i 59.8 116.45 SOURCE3 1 0.0000 0.0000
i -c -o 55.5 122.02 SOURCE3 4 1.0210 1.2961
n -c -n 75.4 111.70 SOURCE3 11 2.6976 3.1820
n -c -nc 73.0 116.84 SOURCE3 2 0.8166 0.8166
n -c -nd 73.0 116.84 SOURCE3 2 same as n -c -nc
n -c -o 75.8 122.03 SOURCE3 221 1.7197 2.3565
n -c -os 74.7 115.25 SOURCE3 1 0.0000 0.0000
n -c -s 65.7 123.88 SOURCE3 5 1.0157 1.2935
n -c -ss 67.7 107.69 SOURCE3 1 0.0000 0.0000
n2-c -n2 71.8 110.31 SOURCE0 1
n2-c -na 70.7 118.60 SOURCE0 1
n2-c -o 73.0 122.50 SOURCE0 1
n3-c -n3 72.4 112.98 SOURCE0 1
n3-c -o 74.1 122.26 SOURCE0 1
n4-c -n4 64.7 114.64 SOURCE3 1 0.0000 0.0000
n4-c -o 69.6 118.83 SOURCE3 4 3.8516 3.8516
na-c -na 73.2 115.40 SOURCE0 1
na-c -o 75.0 122.85 SOURCE0 1
nc-c -o 73.9 125.29 SOURCE3 2 0.9029 0.9029
nd-c -o 73.9 125.29 SOURCE3 2 same as nc-c -o
ne-c -ne 72.4 110.31 SOURCE3 1 0.0000 0.0000
nf-c -nf 72.4 110.31 SOURCE3 1 same as ne-c -ne
ne-c -o 72.8 124.39 SOURCE3 3 0.6099 0.6469
nf-c -o 72.8 124.39 SOURCE3 3 same as ne-c -o
nh-c -nh 75.2 110.98 SOURCE0 1
nh-c -o 74.8 124.62 SOURCE0 1
no-c -no 66.5 109.28 SOURCE0 1
no-c -o 68.0 125.36 SOURCE0 1
o -c -o 79.1 127.33 SOURCE3 14 3.9382 4.4102
o -c -oh 77.4 122.88 SOURCE3 33 1.6641 2.1896
o -c -os 76.2 122.43 SOURCE3 39 2.7251 3.2180
o -c -p2 75.7 123.10 SOURCE0 1
o -c -p3 77.1 120.79 SOURCE0 1
o -c -pe 75.2 123.02 SOURCE3 3 0.1324 0.1404
o -c -pf 75.2 123.02 SOURCE3 3 same as o -c -pe
o -c -px 76.7 119.10 SOURCE3 1 0.0000 0.0000
o -c -py 77.8 120.52 SOURCE3 6 4.7048 6.3825
o -c -s 68.2 120.44 SOURCE3 2 0.0000 0.0000
o -c -s4 61.2 121.15 SOURCE0 1
o -c -s6 61.7 119.45 SOURCE0 1
o -c -sh 64.2 121.41 SOURCE3 4 1.2105 1.4052
o -c -ss 64.6 122.29 SOURCE3 7 1.3372 1.9240
o -c -sx 60.7 121.15 SOURCE3 5 3.5627 3.6452
o -c -sy 61.9 119.32 SOURCE3 5 2.2318 2.4495
oh-c -oh 78.9 110.56 SOURCE3 2 0.5498 0.5498
oh-c -s 66.6 123.44 SOURCE3 1 0.0000 0.0000
os-c -os 77.8 107.49 SOURCE3 1 0.0000 0.0000
p2-c -p2 94.4 113.75 SOURCE0 1
p3-c -p3 93.5 118.04 SOURCE3 1 0.0000 0.0000
p3-c -py 107.5 90.08 SOURCE3 1 0.0000 0.0000
p5-c -p5 92.0 123.76 SOURCE0 1
pe-c -pe 93.9 113.77 SOURCE3 1 0.0000 0.0000
pf-c -pf 93.9 113.77 SOURCE3 1 same as pe-c -pe
py-c -py 92.1 123.80 SOURCE3 1 0.0000 0.0000
s -c -s 65.0 120.40 SOURCE3 2 1.2766 1.2766
s -c -sh 62.5 121.94 SOURCE3 2 2.5846 2.5846
s -c -ss 61.9 125.90 SOURCE3 1 0.0000 0.0000
s4-c -s4 61.3 108.81 SOURCE0 1
s6-c -s6 59.4 115.75 SOURCE0 1
sh-c -sh 62.5 115.33 SOURCE3 1 0.0000 0.0000
ss-c -ss 63.8 113.00 SOURCE3 1 0.0000 0.0000
sx-c -sx 60.8 108.80 SOURCE3 1 0.0000 0.0000
sy-c -sy 59.5 115.78 SOURCE3 1 0.0000 0.0000
br-c1-c1 54.9 180.00 SOURCE3 1 0.0000 0.0000
c -c1-c1 56.3 180.00 SOURCE0 1
c1-c1-c1 64.4 180.00 SOURCE3 1 0.0000 0.0000
c1-c1-c2 60.8 180.00 SOURCE3 2 0.0000 0.0000
c1-c1-c3 56.4 177.99 SOURCE3 4 1.0065 1.1721
c1-c1-ca 56.9 180.00 SOURCE0 1
c1-c1-cl 51.4 180.00 SOURCE0 1
c1-c1-f 61.0 180.00 SOURCE0 1
c1-c1-ha 44.8 178.38 SOURCE3 41 1.6952 2.0683
c1-c1-hc 44.7 180.00 SOURCE0 1
c1-c1-i 49.8 180.00 SOURCE3 1 0.0000 0.0000
c1-c1-n 62.1 177.18 SOURCE3 1 0.0000 0.0000
c1-c1-n1 67.2 180.00 SOURCE0 1
c1-c1-n2 65.2 180.00 SOURCE0 1
c1-c1-n3 59.8 180.00 SOURCE0 1
c1-c1-n4 59.1 179.56 SOURCE3 3 0.2919 0.3096
c1-c1-na 61.2 176.75 SOURCE3 8 2.6227 2.9328
c1-c1-nh 61.1 179.27 SOURCE3 3 0.2222 0.2357
c1-c1-no 59.4 180.00 SOURCE3 3 0.0000 0.0000
c1-c1-o 66.8 180.00 SOURCE3 1 0.0000 0.0000
c1-c1-oh 62.7 176.65 SOURCE3 1 0.0000 0.0000
c1-c1-os 62.8 176.42 SOURCE3 2 0.0000 0.0000
c1-c1-p2 65.2 180.00 SOURCE0 1
c1-c1-p3 66.4 169.63 SOURCE3 2 0.0000 0.0000
c1-c1-p4 64.5 180.00 SOURCE0 1
c1-c1-p5 66.5 176.17 SOURCE3 2 0.0000 0.0000
c1-c1-s 55.7 179.97 SOURCE3 1 0.0000 0.0000
c1-c1-s4 54.1 167.47 SOURCE3 2 0.0000 0.0000
c1-c1-s6 53.7 174.38 SOURCE3 2 0.0000 0.0000
c1-c1-sh 54.1 180.00 SOURCE0 1
c1-c1-ss 55.2 173.22 SOURCE3 2 0.0000 0.0000
c2-c1-c2 58.2 180.00 SOURCE3 1 0.0000 0.0000
c2-c1-o 63.1 179.50 SOURCE2 1 0.0000 0.0000
c2-c1-s2 56.7 172.98 SOURCE3 1 0.0000 0.0000
c3-c1-n1 58.3 177.57 SOURCE2 3 2.3778 2.5773
cg-c1-ha 44.0 177.41 SOURCE3 22 2.3752 2.4947
ch-c1-ha 44.0 177.41 SOURCE3 22 same as cg-c1-ha
n1-c1-n1 93.2 102.01 SOURCE0 1
n1-c1-n3 63.7 169.70 SOURCE2 1 0.0000 0.0000
n1-c1-os 64.7 178.59 SOURCE3 1 0.0000 0.0000
n1-c1-p3 67.7 171.20 SOURCE2 1 0.0000 0.0000
n1-c1-ss 55.8 178.68 SOURCE3 1 0.0000 0.0000
n2-c1-o 69.1 171.79 SOURCE3 2 0.3594 0.3594
n2-c1-s 57.8 174.05 SOURCE3 2 0.1358 0.1358
ne-c1-o 68.7 172.33 SOURCE3 1 0.0000 0.0000
nf-c1-o 68.7 172.33 SOURCE3 1 same as ne-c1-o
br-c2-br 68.6 115.06 SOURCE3 1 0.0000 0.0000
br-c2-c2 63.1 122.42 SOURCE3 3 0.0663 0.0703
br-c2-ha 43.2 113.28 SOURCE3 1 0.0000 0.0000
c -c2-c 66.6 118.88 SOURCE0 1
c -c2-c2 67.9 120.70 SOURCE0 1
c -c2-c3 63.9 119.70 SOURCE0 1
c -c2-ha 47.7 121.33 SOURCE3 4 0.2462 0.2462
c -c2-hc 48.0 119.70 SOURCE0 1
c1-c2-c1 72.3 116.77 SOURCE0 1
c1-c2-c2 70.3 121.62 SOURCE0 1
c1-c2-c3 65.1 121.60 SOURCE2 2 1.0000 1.0000
c1-c2-f 68.0 124.90 SOURCE2 1 0.0000 0.0000
c1-c2-ha 50.4 121.37 SOURCE3 8 0.0055 0.0055
c2-c2-c2 69.8 121.81 SOURCE3 10 0.3648 0.3843
c2-c2-c3 64.3 123.42 SOURCE3 41 1.8126 2.6057
c2-c2-ca 66.9 117.00 SOURCE0 1
c2-c2-cc 70.2 117.21 SOURCE3 2 0.3418 0.3418
c2-c2-cd 70.2 117.21 SOURCE3 2 same as c2-c2-cc
c2-c2-cl 58.4 122.79 SOURCE3 3 0.2303 0.2442
c2-c2-cx 69.7 105.70 SOURCE2 1 0.0000 0.0000
c2-c2-cy 69.7 103.30 SOURCE2 1 0.0000 0.0000
c2-c2-f 67.8 124.01 SOURCE3 3 1.3603 1.4428
c2-c2-h4 49.3 124.68 SOURCE3 39 3.2023 3.8280
c2-c2-ha 50.0 120.94 SOURCE3 254 0.8639 1.3150
c2-c2-hc 50.3 119.70 SOURCE0 1
c2-c2-hx 49.0 126.45 SOURCE3 3 0.0207 0.0219
c2-c2-i 56.3 121.03 SOURCE3 2 0.0000 0.0000
c2-c2-n 68.8 123.45 SOURCE3 7 3.0021 4.5840
c2-c2-n2 71.3 126.01 SOURCE3 1 0.0000 0.0000
c2-c2-n3 70.3 124.55 SOURCE0 1
c2-c2-n4 67.2 121.52 SOURCE3 5 1.2100 1.2656
c2-c2-na 69.8 121.38 SOURCE3 26 5.2386 6.9463
c2-c2-nh 69.8 124.99 SOURCE3 7 0.8702 0.9929
c2-c2-no 67.6 121.89 SOURCE3 4 1.1592 1.1594
c2-c2-o 71.0 130.89 SOURCE3 2 0.0201 0.0201
c2-c2-oh 71.6 122.28 SOURCE3 4 0.5600 0.5600
c2-c2-os 71.2 121.43 SOURCE3 26 4.0372 5.2559
c2-c2-p2 84.7 115.10 SOURCE0 1
c2-c2-p3 75.2 124.83 SOURCE3 5 2.0793 2.1222
c2-c2-p4 77.2 119.76 SOURCE0 1
c2-c2-p5 75.4 125.97 SOURCE0 1
c2-c2-s 61.3 129.37 SOURCE3 2 0.0000 0.0000
c2-c2-s4 62.9 119.84 SOURCE0 1
c2-c2-s6 62.8 120.01 SOURCE0 1
c2-c2-sh 61.0 125.70 SOURCE3 3 1.2624 1.3390
c2-c2-ss 63.9 118.62 SOURCE3 18 3.5098 4.5127
c3-c2-c3 62.7 116.52 SOURCE3 15 2.1251 3.1001
c3-c2-cc 63.2 125.64 SOURCE3 1 0.0000 0.0000
c3-c2-cd 63.2 125.64 SOURCE3 1 same as c3-c2-cc
c3-c2-ce 65.7 117.40 SOURCE2 2 8.2000 8.2000
c3-c2-cf 65.7 117.40 SOURCE2 2 same as c3-c2-ce
c3-c2-h4 43.8 127.53 SOURCE3 1 0.0000 0.0000
c3-c2-ha 45.7 117.30 SOURCE3 33 1.4120 1.7453
c3-c2-hc 45.1 120.00 SOURCE0 1
c3-c2-n2 67.1 121.24 SOURCE3 10 3.4840 4.3825
c3-c2-na 65.0 122.54 SOURCE3 1 0.0000 0.0000
c3-c2-ne 67.0 122.15 SOURCE3 4 0.2197 0.2197
c3-c2-nf 67.0 122.15 SOURCE3 4 same as c3-c2-ne
c3-c2-nh 66.7 118.59 SOURCE3 6 1.7963 2.2622
c3-c2-o 69.1 116.88 SOURCE3 2 0.0663 0.0663
c3-c2-oh 67.4 118.81 SOURCE3 3 0.1564 0.1659
c3-c2-p2 79.0 122.74 SOURCE3 2 0.0000 0.0000
c3-c2-s 62.8 115.44 SOURCE3 2 0.0115 0.0115
ca-c2-ca 63.5 117.88 SOURCE0 1
ca-c2-hc 45.3 123.30 SOURCE0 1
cc-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155
cd-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155
ce-c2-ha 49.6 121.19 SOURCE3 122 0.4300 0.5318
cf-c2-ha 49.6 121.19 SOURCE3 122 same as ce-c2-ha
cl-c2-cl 55.3 114.77 SOURCE3 1 0.0000 0.0000
cl-c2-ha 40.9 113.20 SOURCE3 1 0.0000 0.0000
cx-c2-ha 44.3 125.40 SOURCE2 1 0.0000 0.0000
f -c2-f 70.7 109.60 SOURCE2 2 0.6000 0.6000
f -c2-ha 51.3 110.00 SOURCE2 1 0.0000 0.0000
h4-c2-n 49.2 119.41 SOURCE3 1 0.0000 0.0000
h4-c2-n2 53.3 116.67 SOURCE3 2 2.4512 2.4512
h4-c2-na 50.4 116.25 SOURCE3 15 3.1414 3.7439
h4-c2-os 52.2 113.70 SOURCE3 13 1.8718 2.0464
h4-c2-ss 42.8 118.47 SOURCE3 9 2.2828 2.5335
h5-c2-n2 52.0 123.09 SOURCE3 2 0.0000 0.0000
h5-c2-na 48.3 126.39 SOURCE3 4 0.3299 0.3299
ha-c2-ha 38.0 117.65 SOURCE3 349 1.0413 1.3426
ha-c2-n 50.5 113.40 SOURCE3 4 0.9474 1.2182
ha-c2-n1 51.8 120.76 SOURCE3 8 0.6630 0.6632
ha-c2-n2 52.4 120.54 SOURCE3 92 0.8283 1.4571
ha-c2-n3 52.4 113.54 SOURCE0 1
ha-c2-na 51.2 112.42 SOURCE3 8 0.5805 0.6507
ha-c2-ne 52.5 121.18 SOURCE3 68 0.5649 0.6824
ha-c2-nf 52.5 121.18 SOURCE3 68 same as ha-c2-ne
ha-c2-nh 51.3 116.68 SOURCE3 13 2.3477 2.5734
ha-c2-no 49.1 112.14 SOURCE3 2 0.0264 0.0264
ha-c2-o 54.2 117.23 SOURCE3 2 0.0201 0.0201
ha-c2-oh 52.3 116.18 SOURCE3 2 0.0000 0.0000
ha-c2-os 52.4 112.69 SOURCE3 13 2.2236 2.5851
ha-c2-p2 55.7 121.48 SOURCE3 122 0.3598 0.4329
ha-c2-p3 52.0 114.31 SOURCE3 3 0.0000 0.0000
ha-c2-p4 51.6 117.86 SOURCE0 1
ha-c2-p5 51.2 120.10 SOURCE3 2 0.0000 0.0000
ha-c2-pe 55.0 121.46 SOURCE3 104 0.5185 0.7821
ha-c2-pf 55.0 121.46 SOURCE3 104 same as ha-c2-pe
ha-c2-s 43.4 115.70 SOURCE3 2 0.0000 0.0000
ha-c2-s2 46.2 118.74 SOURCE3 2 0.0000 0.0000
ha-c2-s4 42.8 115.30 SOURCE3 2 0.0000 0.0000
ha-c2-s6 42.6 116.60 SOURCE3 2 0.0000 0.0000
ha-c2-sh 43.2 111.74 SOURCE3 1 0.0000 0.0000
ha-c2-ss 43.2 116.72 SOURCE3 7 2.0736 2.7543
hc-c2-hc 37.8 118.92 SOURCE0 1
hc-c2-n 50.3 114.04 SOURCE0 1
hc-c2-n2 52.4 120.40 SOURCE0 1
hc-c2-na 49.7 119.10 SOURCE0 1
hc-c2-nh 52.0 113.36 SOURCE0 1
hc-c2-no 49.1 112.12 SOURCE0 1
hc-c2-oh 52.3 116.22 SOURCE0 1
hc-c2-os 51.7 116.11 SOURCE0 1
hc-c2-p3 51.4 117.19 SOURCE0 1
hc-c2-p5 51.3 119.58 SOURCE0 1
hc-c2-s4 42.7 116.12 SOURCE0 1
hc-c2-s6 42.8 115.45 SOURCE0 1
hc-c2-sh 42.4 115.63 SOURCE0 1
hc-c2-ss 43.4 115.62 SOURCE0 1
hn-c2-n4 11.9 112.74 SOURCE0 1
hx-c2-n4 48.4 113.03 SOURCE3 3 0.3651 0.3873
i -c2-i 61.0 117.94 SOURCE3 1 0.0000 0.0000
n -c2-n 71.5 113.23 SOURCE3 1 0.0000 0.0000
n -c2-n2 70.6 125.95 SOURCE3 2 5.0202 5.0202
n -c2-na 74.6 105.42 SOURCE3 1 0.0000 0.0000
n -c2-ss 67.4 109.31 SOURCE3 1 0.0000 0.0000
n2-c2-n2 78.0 113.82 SOURCE3 1 0.0000 0.0000
n2-c2-na 71.7 123.62 SOURCE3 1 0.0000 0.0000
n2-c2-nh 72.6 124.27 SOURCE3 12 1.4852 2.4114
n2-c2-oh 74.4 122.08 SOURCE3 1 0.0000 0.0000
n2-c2-os 74.6 118.96 SOURCE3 2 1.1624 1.1624
n2-c2-ss 62.9 129.77 SOURCE3 1 0.0000 0.0000
n3-c2-n3 73.4 118.47 SOURCE0 1
n4-c2-n4 67.7 113.93 SOURCE3 1 0.0000 0.0000
na-c2-na 73.7 109.33 SOURCE3 3 2.8004 3.0187
ne-c2-nh 73.3 122.72 SOURCE3 2 0.0000 0.0000
nf-c2-nh 73.3 122.72 SOURCE3 2 same as ne-c2-nh
nh-c2-nh 72.9 117.50 SOURCE3 18 4.1761 4.7058
no-c2-no 68.6 113.90 SOURCE3 1 0.0000 0.0000
o -c2-o 77.9 121.69 SOURCE0 1
o -c2-s 64.0 127.68 SOURCE3 2 0.0547 0.0547
oh-c2-oh 76.0 114.33 SOURCE3 1 0.0000 0.0000
os-c2-os 74.2 115.80 SOURCE3 1 0.0000 0.0000
p2-c2-p2 100.6 129.80 SOURCE0 1
p3-c2-p3 97.1 115.54 SOURCE3 1 0.0000 0.0000
p5-c2-p5 95.3 121.85 SOURCE0 1
s -c2-s 62.5 121.67 SOURCE0 1
s4-c2-s4 61.9 120.32 SOURCE0 1
s4-c2-s6 62.0 119.95 SOURCE0 1
s6-c2-s6 62.0 119.97 SOURCE0 1
sh-c2-sh 64.1 110.48 SOURCE3 1 0.0000 0.0000
sh-c2-ss 62.7 117.82 SOURCE0 1
ss-c2-ss 62.8 120.24 SOURCE3 1 0.0000 0.0000
br-c3-br 66.6 111.75 SOURCE2 2 0.9500 0.9500
br-c3-c1 62.8 111.80 SOURCE2 3 0.2000 0.2160
br-c3-c3 63.0 109.25 SOURCE3 10 0.5567 0.5685
br-c3-h1 43.1 103.04 SOURCE3 5 0.2592 0.3092
br-c3-hc 42.4 106.50 SOURCE0 1
c -c3-c 63.7 112.95 SOURCE3 3 2.9833 3.2539
c -c3-c2 64.6 109.73 SOURCE3 3 5.3858 5.7300
c -c3-c3 63.8 110.53 SOURCE3 62 1.7223 1.9636
c -c3-ca 64.1 111.23 SOURCE3 2 0.0000 0.0000
c -c3-h1 47.6 107.66 SOURCE3 66 1.2143 1.4015
c -c3-hc 47.2 109.68 SOURCE3 614 0.4058 0.6426
c -c3-hx 47.4 108.64 SOURCE3 1 0.0000 0.0000
c -c3-n 66.7 111.56 SOURCE3 28 0.7771 1.7981
c -c3-n3 65.8 113.91 SOURCE3 2 0.0000 0.0000
c -c3-n4 65.8 111.54 SOURCE3 1 0.0000 0.0000
c -c3-na 68.6 105.72 SOURCE3 2 2.6464 2.6464
c -c3-oh 68.4 109.46 SOURCE3 2 1.1805 1.1805
c -c3-os 68.0 109.82 SOURCE3 10 1.4728 2.0612
c -c3-ss 61.7 111.58 SOURCE3 5 1.4553 1.9506
c1-c3-c1 66.5 109.00 SOURCE2 1 0.0000 0.0000
c1-c3-c3 64.2 111.59 SOURCE0 1
c1-c3-cl 58.5 110.63 SOURCE2 3 1.1556 1.2257
c1-c3-h1 49.1 105.97 SOURCE3 2 0.4303 0.4303
c1-c3-hc 48.3 109.75 SOURCE3 12 0.7064 0.8436
c1-c3-os 68.1 112.83 SOURCE3 2 0.4762 0.4762
c2-c3-c2 64.6 109.71 SOURCE0 1
c2-c3-c3 63.7 110.96 SOURCE3 12 2.5022 3.2903
c2-c3-f 66.4 111.30 SOURCE2 2 0.4000 0.4000
c2-c3-h1 47.0 110.46 SOURCE3 17 1.0324 1.1525
c2-c3-hc 47.0 110.49 SOURCE3 159 0.5121 0.7479
c2-c3-n3 66.5 111.47 SOURCE3 3 2.1065 2.2409
c2-c3-oh 68.3 109.72 SOURCE3 2 1.8365 1.8365
c2-c3-os 68.3 108.88 SOURCE3 2 1.3604 1.3604
c2-c3-ss 63.6 104.97 SOURCE3 2 2.2248 2.2248
c3-c3-c3 63.2 110.63 SOURCE3 507 1.7605 2.7845
c3-c3-ca 62.5 114.61 SOURCE3 8 2.6906 2.7907
c3-c3-cc 64.7 108.10 SOURCE3 5 4.5525 4.8691
c3-c3-cd 64.7 108.10 SOURCE3 5 same as c3-c3-cc
c3-c3-cl 57.8 110.33 SOURCE3 20 0.9282 1.1495
c3-c3-cx 65.6 104.10 SOURCE3 2 0.0000 0.0000
c3-c3-cy 63.6 109.62 SOURCE3 5 1.6598 2.0747
c3-c3-f 66.2 109.41 SOURCE3 18 0.9661 1.1878
c3-c3-h1 46.4 110.07 SOURCE3 457 0.9255 1.1542
c3-c3-h2 46.0 111.59 SOURCE3 8 0.7200 1.1217
c3-c3-hc 46.4 110.05 SOURCE3 2092 0.5379 0.6991
c3-c3-hx 46.0 111.74 SOURCE3 15 1.0925 1.2365
c3-c3-i 58.5 110.96 SOURCE3 2 0.0000 0.0000
c3-c3-n 65.9 112.13 SOURCE3 31 1.0775 2.0700
c3-c3-n2 66.4 109.16 SOURCE3 8 1.3147 1.4079
c3-c3-n3 66.2 110.38 SOURCE3 69 2.0699 2.9054
c3-c3-n4 66.0 108.93 SOURCE3 11 2.7418 3.0139
c3-c3-na 65.8 112.59 SOURCE3 4 2.2797 2.6730
c3-c3-nh 66.6 109.78 SOURCE3 2 0.0333 0.0333
c3-c3-oh 67.7 109.43 SOURCE3 48 0.9661 1.5023
c3-c3-os 67.8 108.42 SOURCE3 122 1.0750 1.6759
c3-c3-p5 77.0 114.24 SOURCE3 4 2.0849 2.5420
c3-c3-s6 62.4 111.90 SOURCE3 2 1.7244 1.7244
c3-c3-sh 61.5 111.09 SOURCE3 4 2.8882 2.8907
c3-c3-ss 61.1 112.69 SOURCE3 24 2.0616 2.1842
ca-c3-ca 63.6 112.47 SOURCE3 3 0.4951 0.5285
ca-c3-cc 65.2 108.08 SOURCE3 8 3.1217 4.1083
ca-c3-cd 65.2 108.08 SOURCE3 8 same as ca-c3-cc
ca-c3-h1 46.8 110.95 SOURCE3 12 0.8880 1.1170
ca-c3-hc 47.0 110.15 SOURCE3 47 1.1349 1.2602
ca-c3-n2 66.0 112.10 SOURCE3 1 0.0000 0.0000
ca-c3-nc 68.2 106.51 SOURCE3 1 0.0000 0.0000
ca-c3-nd 68.2 106.51 SOURCE3 1 same as ca-c3-nc
ca-c3-oh 67.2 112.97 SOURCE3 1 0.0000 0.0000
ca-c3-os 67.7 110.51 SOURCE3 4 3.2176 3.2176
cc-c3-cc 65.5 107.99 SOURCE3 10 5.0855 5.1937
cd-c3-cd 65.5 107.99 SOURCE3 10 5.0855 5.1937
cc-c3-cd 67.3 102.35 SOURCE3 1 0.0000 0.0000
cc-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215
cd-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215
cc-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276
cd-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276
cc-c3-nc 68.4 107.04 SOURCE3 2 0.0000 0.0000
cd-c3-nd 68.4 107.04 SOURCE3 2 same as cc-c3-nc
cc-c3-os 67.8 111.28 SOURCE3 7 2.5177 2.9265
cd-c3-os 67.8 111.28 SOURCE3 7 same as cc-c3-os
cd-c3-sh 61.1 114.02 SOURCE3 1 0.0000 0.0000
cc-c3-sh 61.1 114.02 SOURCE3 1 same as cd-c3-sh
ce-c3-hc 47.0 110.98 SOURCE3 27 0.1170 0.1559
cf-c3-hc 47.0 110.98 SOURCE3 27 same as ce-c3-hc
cl-c3-cl 54.2 111.03 SOURCE2 6 0.9889 1.1324
cl-c3-f 59.0 109.60 SOURCE2 3 0.3333 0.3742
cl-c3-h1 40.7 105.93 SOURCE3 19 0.9624 1.1883
cl-c3-hc 40.3 107.65 SOURCE2 2 2.2500 2.2500
cx-c3-hc 46.7 111.35 SOURCE3 4 0.0000 0.0000
cy-c3-hc 46.5 110.17 SOURCE3 16 0.5607 0.5693
f -c3-f 71.3 107.16 SOURCE2 10 0.9600 1.1324
f -c3-h1 51.6 107.85 SOURCE3 14 0.8579 0.9537
f -c3-h2 51.4 108.41 SOURCE3 6 0.4791 0.5081
f -c3-hc 51.3 108.92 SOURCE2 5 2.4272 3.0534
f -c3-n2 69.2 110.40 SOURCE2 3 2.3333 2.6470
h1-c3-h1 39.2 109.55 SOURCE3 1888 0.8483 1.1205
h1-c3-n 49.8 109.32 SOURCE3 91 0.8246 1.0325
h1-c3-n2 49.3 109.61 SOURCE3 63 0.7888 1.0452
h1-c3-n3 49.4 109.92 SOURCE3 313 0.8219 1.1810
h1-c3-na 49.9 109.45 SOURCE3 53 0.7716 0.9555
h1-c3-nc 50.1 108.57 SOURCE3 6 0.0720 0.0764
h1-c3-nd 50.1 108.57 SOURCE3 6 same as h1-c3-nc
h1-c3-nh 49.7 109.96 SOURCE3 70 0.4865 0.7000
h1-c3-no 48.1 107.56 SOURCE3 3 0.0000 0.0000
h1-c3-o 52.0 117.19 SOURCE3 6 0.0003 0.0003
h1-c3-oh 51.0 109.88 SOURCE3 63 1.1555 1.3172
h1-c3-os 50.8 108.82 SOURCE3 541 0.5769 0.8042
h1-c3-s 41.2 112.60 SOURCE3 6 0.0026 0.0026
h1-c3-s4 42.9 108.66 SOURCE3 201 0.2964 0.3834
h1-c3-s6 43.9 108.11 SOURCE3 160 0.3521 0.5518
h1-c3-sh 42.4 109.21 SOURCE3 22 1.0660 1.2028
h1-c3-ss 42.4 109.34 SOURCE3 356 0.4558 0.6573
h1-c3-sx 42.8 108.69 SOURCE3 90 0.2163 0.2749
h1-c3-sy 43.7 108.09 SOURCE3 93 0.2266 0.2556
h2-c3-h2 39.0 109.19 SOURCE3 29 1.8754 3.1352
h2-c3-i 38.7 104.99 SOURCE3 2 0.0000 0.0000
h2-c3-n 50.0 108.31 SOURCE3 4 0.0000 0.0000
h2-c3-n2 49.1 110.22 SOURCE3 6 0.2011 0.2133
h2-c3-n3 49.3 109.91 SOURCE3 4 0.0000 0.0000
h2-c3-na 50.3 107.66 SOURCE3 6 1.2854 1.4096
h2-c3-nc 49.8 109.47 SOURCE3 10 0.2445 0.3133
h2-c3-nd 49.8 109.47 SOURCE3 10 same as h2-c3-nc
h2-c3-nh 49.5 110.80 SOURCE3 4 0.0000 0.0000
h2-c3-no 47.8 108.69 SOURCE3 4 0.0000 0.0000
h2-c3-o 53.8 108.97 SOURCE3 4 0.0000 0.0000
h2-c3-oh 51.3 108.30 SOURCE3 6 0.5117 0.5715
h2-c3-os 50.8 108.58 SOURCE3 44 0.9621 1.2773
h2-c3-s 42.3 106.75 SOURCE3 4 0.0000 0.0000
h2-c3-s4 42.9 108.58 SOURCE3 8 0.2408 0.2408
h2-c3-s6 43.8 108.42 SOURCE3 4 0.0000 0.0000
h2-c3-sh 42.7 107.87 SOURCE3 6 0.4125 0.4376
h2-c3-ss 42.3 109.75 SOURCE3 10 0.2525 0.3442
h3-c3-n3 50.1 106.77 SOURCE3 1 0.0000 0.0000
h3-c3-nc 49.9 109.37 SOURCE3 1 0.0000 0.0000
h3-c3-nd 49.9 109.37 SOURCE3 1 same as h3-c3-nc
h3-c3-nh 50.0 108.93 SOURCE3 1 0.0000 0.0000
hc-c3-hc 39.4 108.35 SOURCE3 2380 0.7199 0.9006
hc-c3-i 38.6 104.99 SOURCE0 1
hc-c3-n 49.8 109.50 SOURCE0 1
hc-c3-n2 49.3 109.50 SOURCE0 1
hc-c3-n3 49.4 109.80 SOURCE2 5 1.5200 2.0070
hc-c3-n4 49.0 107.90 SOURCE0 1
hc-c3-na 49.9 109.50 SOURCE0 1
hc-c3-nh 49.4 111.54 SOURCE0 1
hc-c3-no 48.2 107.20 SOURCE2 1 0.0000 0.0000
hc-c3-oh 51.1 109.50 SOURCE0 1
hc-c3-os 50.9 108.70 SOURCE2 13 2.0769 2.3739
hc-c3-p2 52.4 110.18 SOURCE3 25 0.3432 0.4057
hc-c3-p3 52.7 110.14 SOURCE3 325 0.4003 0.5126
hc-c3-p4 53.2 109.59 SOURCE3 87 0.2573 0.3196
hc-c3-p5 53.8 109.64 SOURCE3 69 0.5787 0.8112
hc-c3-px 53.5 109.74 SOURCE3 84 0.2586 0.3474
hc-c3-py 53.9 109.54 SOURCE3 39 0.1670 0.1999
hc-c3-s4 43.1 107.50 SOURCE2 1 0.0000 0.0000
hc-c3-s6 43.8 108.20 SOURCE0 1
hc-c3-sh 42.7 107.87 SOURCE2 3 1.9778 2.0981
hc-c3-ss 42.5 108.76 SOURCE2 3 1.4244 1.6891
hx-c3-hx 39.0 110.74 SOURCE3 137 0.3838 0.5531
hx-c3-n4 49.0 107.91 SOURCE3 148 0.4013 0.5899
i -c3-i 62.0 113.12 SOURCE3 1 0.0000 0.0000
n -c3-n 68.8 113.81 SOURCE3 1 0.0000 0.0000
n2-c3-n2 69.9 107.70 SOURCE3 1 0.0000 0.0000
n2-c3-os 71.1 108.03 SOURCE3 1 0.0000 0.0000
n3-c3-n3 69.3 110.48 SOURCE3 1 0.0000 0.0000
n3-c3-nc 68.8 113.29 SOURCE3 1 0.0000 0.0000
n3-c3-nd 68.8 113.29 SOURCE3 1 same as n3-c3-nc
n3-c3-nh 71.1 105.80 SOURCE3 1 0.0000 0.0000
n4-c3-n4 67.1 113.32 SOURCE3 1 0.0000 0.0000
na-c3-na 69.1 113.49 SOURCE3 1 0.0000 0.0000
na-c3-os 71.2 109.19 SOURCE3 2 0.6009 0.6009
nc-c3-nc 70.0 110.61 SOURCE3 1 0.0000 0.0000
nd-c3-nd 70.0 110.61 SOURCE3 1 same as nc-c3-nc
nc-c3-nh 69.3 112.43 SOURCE3 1 0.0000 0.0000
nd-c3-nh 69.3 112.43 SOURCE3 1 same as nc-c3-nh
nc-c3-os 69.3 115.41 SOURCE3 3 0.8415 1.0288
nd-c3-os 69.3 115.41 SOURCE3 3 same as nc-c3-os
nh-c3-nh 71.4 105.87 SOURCE3 1 0.0000 0.0000
no-c3-no 67.0 108.76 SOURCE3 1 0.0000 0.0000
o -c3-o 73.4 122.30 SOURCE3 1 0.0000 0.0000
oh-c3-oh 72.1 111.08 SOURCE3 1 0.0000 0.0000
oh-c3-os 71.1 113.27 SOURCE3 1 0.0000 0.0000
oh-c3-sh 63.3 115.46 SOURCE3 1 0.0000 0.0000
os-c3-os 71.7 110.24 SOURCE3 17 1.6690 2.1340
os-c3-ss 65.0 109.20 SOURCE3 1 0.0000 0.0000
p2-c3-p2 98.2 110.48 SOURCE3 1 0.0000 0.0000
p3-c3-p3 98.9 110.16 SOURCE3 1 0.0000 0.0000
p5-c3-p5 97.9 116.24 SOURCE3 1 0.0000 0.0000
s -c3-s 58.3 123.35 SOURCE3 1 0.0000 0.0000
s4-c3-s4 62.4 112.29 SOURCE3 2 1.2724 1.2724
s4-c3-s6 62.6 113.52 SOURCE0 1
s6-c3-s6 63.7 111.75 SOURCE3 1 0.0000 0.0000
sh-c3-sh 60.8 116.26 SOURCE3 1 0.0000 0.0000
sh-c3-ss 62.3 110.73 SOURCE0 1
ss-c3-ss 62.8 109.02 SOURCE3 2 0.2226 0.2226
br-ca-br 67.3 117.60 SOURCE0 1
br-ca-ca 63.5 118.13 SOURCE3 8 0.5232 0.6041
c -ca-c 62.7 120.00 SOURCE0 1
c -ca-c3 62.6 118.06 SOURCE0 1
c -ca-ca 64.6 120.14 SOURCE3 40 0.3838 0.4788
c -ca-ha 46.5 115.90 SOURCE0 1
c -ca-hc 11.2 120.00 SOURCE0 1
c -ca-nc 64.4 130.80 SOURCE0 1
c -ca-nd 64.4 130.80 SOURCE0 1 same as c -ca-nc
c1-ca-c1 64.7 120.00 SOURCE0 1
c1-ca-ca 65.9 120.00 SOURCE0 1
c2-ca-c2 62.9 120.00 SOURCE0 1
c2-ca-ca 64.7 120.60 SOURCE0 1
c3-ca-c2 62.2 120.00 SOURCE0 1
c3-ca-c3 62.4 116.80 SOURCE0 1
c3-ca-ca 63.8 120.63 SOURCE3 60 0.5436 0.7175
c3-ca-cp 63.7 120.63 SOURCE3 60 0.5436 0.7175
c3-ca-cq 63.7 120.63 SOURCE3 60 0.5436 0.7175
ca-ca-ca 67.2 119.97 SOURCE3 1969 0.1024 0.3480
ca-ca-cc 66.0 120.10 SOURCE3 103 0.2645 0.3451
ca-ca-cd 66.0 120.10 SOURCE3 103 0.2645 0.3451
ca-ca-ce 64.9 120.66 SOURCE3 14 0.1371 0.1564
ca-ca-cf 64.9 120.66 SOURCE3 14 same as ca-ca-ce
ca-ca-cg 65.9 120.05 SOURCE3 6 0.2260 0.2397
ca-ca-ch 65.9 120.05 SOURCE3 6 same as ca-ca-cg
ca-ca-cl 58.4 119.90 SOURCE2 2 0.0000 0.0000
ca-ca-cp 67.2 119.07 SOURCE3 14 2.0133 2.3077
ca-ca-cq 67.2 119.07 SOURCE3 14 2.0133 2.3077
ca-ca-cx 64.8 119.68 SOURCE3 2 0.0000 0.0000
ca-ca-f 67.6 118.74 SOURCE3 2 0.0000 0.0000
ca-ca-h4 48.2 121.09 SOURCE3 57 1.0923 1.4696
ca-ca-ha 48.5 120.01 SOURCE3 2980 0.1509 0.2511
ca-ca-i 58.6 118.47 SOURCE3 10 0.4657 0.6181
ca-ca-n 68.0 119.89 SOURCE3 18 0.1731 0.2095
ca-ca-n2 66.8 119.57 SOURCE0 1
ca-ca-n3 18.5 121.19 SOURCE0 1
ca-ca-n4 67.3 118.41 SOURCE3 6 0.1594 0.1691
ca-ca-na 70.2 118.34 SOURCE3 54 2.1861 3.6168
ca-ca-nb 69.2 122.63 SOURCE3 83 0.9345 1.1249
ca-ca-nc 70.1 119.72 SOURCE3 22 2.1776 3.3994
ca-ca-nd 70.1 119.72 SOURCE3 22 2.1776 3.3994
ca-ca-ne 67.7 119.88 SOURCE3 24 0.2867 0.3637
ca-ca-nf 67.7 119.88 SOURCE3 24 0.2867 0.3637
ca-ca-nh 69.3 120.13 SOURCE3 193 0.4375 0.6341
ca-ca-no 66.9 119.54 SOURCE3 10 1.0504 1.3187
ca-ca-o 70.9 123.43 SOURCE3 4 0.0000 0.0000
ca-ca-oh 69.8 119.94 SOURCE3 14 0.1421 0.1627
ca-ca-os 69.8 119.20 SOURCE3 52 0.4006 0.5240
ca-ca-p2 77.9 114.36 SOURCE0 1
ca-ca-p3 76.3 120.73 SOURCE3 6 0.1200 0.1273
ca-ca-p4 77.1 120.30 SOURCE0 1
ca-ca-p5 77.6 119.98 SOURCE0 1
ca-ca-pe 76.3 120.45 SOURCE3 20 0.2577 0.2719
ca-ca-pf 76.3 120.45 SOURCE3 20 0.2577 0.2719
ca-ca-px 76.4 120.53 SOURCE3 10 0.4207 0.4509
ca-ca-py 77.4 119.98 SOURCE3 6 0.0632 0.0670
ca-ca-s 62.2 122.55 SOURCE3 4 0.0000 0.0000
ca-ca-s4 61.7 119.15 SOURCE0 1
ca-ca-s6 62.5 119.11 SOURCE0 1
ca-ca-sh 61.5 120.13 SOURCE3 4 0.0431 0.0431
ca-ca-ss 62.0 119.93 SOURCE3 16 0.3295 0.3901
ca-ca-sx 61.2 119.18 SOURCE3 6 0.0409 0.0434
ca-ca-sy 61.6 119.89 SOURCE3 24 1.1928 1.8813
cd-ca-nb 66.9 126.21 SOURCE3 1 0.0000 0.0000
cc-ca-nb 66.9 126.21 SOURCE3 1 same as cd-ca-nb
cl-ca-cl 54.2 118.72 SOURCE0 1
cp-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484
cq-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484
cp-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000
cq-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000
f -ca-f 68.1 117.50 SOURCE0 1
h4-ca-n 49.5 116.02 SOURCE0 1
h4-ca-na 51.9 114.65 SOURCE3 5 1.5115 1.5484
h4-ca-nb 51.8 115.94 SOURCE3 52 0.5536 0.7370
h4-ca-nc 51.5 118.36 SOURCE0 1
h4-ca-nd 51.5 118.36 SOURCE0 1 same as h4-ca-nc
h4-ca-os 52.3 111.15 SOURCE0 1
h4-ca-ss 42.4 116.19 SOURCE0 1
h5-ca-nb 51.8 116.35 SOURCE3 30 0.4960 0.5545
h5-ca-nc 50.7 122.11 SOURCE0 1
h5-ca-nd 50.7 122.11 SOURCE0 1 same as h5-ca-nc
ha-ca-n2 48.1 116.00 SOURCE2 1 0.0000 0.0000
ha-ca-p2 50.1 122.56 SOURCE0 1
i -ca-i 62.3 119.28 SOURCE0 1
n -ca-nc 69.7 123.86 SOURCE0 1
n -ca-nd 69.7 123.86 SOURCE0 1 same as n -ca-nc
n -ca-nh 71.3 116.16 SOURCE0 1
n2-ca-n2 66.5 120.00 SOURCE0 1
n2-ca-na 69.2 119.60 SOURCE0 1
n4-ca-n4 67.7 116.82 SOURCE0 1
na-ca-na 74.5 113.32 SOURCE0 1
na-ca-nb 70.2 128.56 SOURCE3 3 0.3052 0.3533
nb-ca-nb 71.2 125.84 SOURCE3 17 2.5680 4.1190
nb-ca-nd 71.1 126.50 SOURCE3 2 0.0000 0.0000
nb-ca-nc 71.1 126.50 SOURCE3 2 same as nb-ca-nd
nb-ca-nh 72.6 118.96 SOURCE3 3 0.0580 0.0706
nc-ca-nc 70.7 128.74 SOURCE0 1
nd-ca-nd 70.7 128.74 SOURCE0 1 same as nc-ca-nc
nc-ca-nh 72.8 118.86 SOURCE0 1
nd-ca-nh 72.8 118.86 SOURCE0 1 same as nc-ca-nh
nh-ca-nh 71.4 120.98 SOURCE0 1
no-ca-no 67.4 117.14 SOURCE0 1
o -ca-o 75.5 126.82 SOURCE0 1
oh-ca-oh 72.6 120.00 SOURCE0 1
os-ca-os 74.0 113.73 SOURCE0 1
p2-ca-p2 94.5 121.20 SOURCE0 1
p3-ca-p3 95.2 121.46 SOURCE0 1
p5-ca-p5 97.3 120.00 SOURCE0 1
s -ca-s 61.4 125.14 SOURCE0 1
s4-ca-s4 65.0 105.81 SOURCE0 1
s6-ca-s6 66.0 105.81 SOURCE0 1
sh-ca-sh 61.0 120.24 SOURCE0 1
ss-ca-ss 62.9 115.15 SOURCE0 1
c -cc-c2 65.4 121.76 SOURCE3 1 0.0000 0.0000
c -cd-c2 65.4 121.76 SOURCE3 1 same as c -cc-c2
c -cc-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063
c -cd-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063
c -cc-ca 63.6 122.95 SOURCE3 1 0.0000 0.0000
c -cd-ca 63.6 122.95 SOURCE3 1 same as c -cc-ca
c -cc-cc 63.7 122.69 SOURCE3 2 0.0000 0.0000
c -cd-cd 63.7 122.69 SOURCE3 2 0.0000 0.0000
c -cc-cd 65.7 119.92 SOURCE3 61 2.5574 3.8679
c -cd-cc 65.7 119.92 SOURCE3 61 2.5574 3.8679
c -cc-cl 57.8 121.79 SOURCE3 1 0.0000 0.0000
c -cd-cl 57.8 121.79 SOURCE3 1 same as c -cc-cl
c -cc-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713
c -cd-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713
c -cc-n2 68.4 120.89 SOURCE3 1 0.0000 0.0000
c -cd-n2 68.4 120.89 SOURCE3 1 same as c -cc-n2
c -cc-nd 70.1 112.91 SOURCE3 1 0.0000 0.0000
c -cd-nc 70.1 112.91 SOURCE3 1 same as c -cc-nd
c -cc-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845
c -cd-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845
c2-cc-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000
c2-cd-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000
c2-cc-ca 64.4 128.22 SOURCE3 1 0.0000 0.0000
c2-cd-ca 64.4 128.22 SOURCE3 1 same as c2-cc-ca
c2-cc-cc 65.3 125.41 SOURCE3 3 2.0867 2.0867
c2-cd-cd 65.3 125.41 SOURCE3 3 2.0867 2.0867
c2-cc-cd 69.1 117.02 SOURCE3 2 0.0703 0.0703
c2-cd-cc 69.1 117.02 SOURCE3 2 same as c2-cc-cd
c2-cc-ha 48.7 122.72 SOURCE3 2 0.0092 0.0092
c2-cd-ha 48.7 122.72 SOURCE3 2 same as c2-cc-ha
c2-cc-n 67.7 126.90 SOURCE3 1 0.0000 0.0000
c2-cd-n 67.7 126.90 SOURCE3 1 same as c2-cc-n
c2-cc-os 70.5 119.31 SOURCE3 2 2.2167 2.2167
c2-cd-os 70.5 119.31 SOURCE3 2 same as c2-cc-os
c3-cc-ca 64.1 117.81 SOURCE3 8 9.2044 9.2060
c3-cd-ca 64.1 117.81 SOURCE3 8 same as c3-cc-ca
c3-cc-cc 64.7 115.97 SOURCE3 4 2.7731 3.0507
c3-cd-cd 64.7 115.97 SOURCE3 4 2.7731 3.0507
c3-cc-cd 64.8 119.45 SOURCE3 35 7.1944 8.2040
c3-cd-cc 64.8 119.45 SOURCE3 35 7.1944 8.2040
c3-cc-cf 65.4 117.84 SOURCE3 1 0.0000 0.0000
c3-cd-ce 65.4 117.84 SOURCE3 1 same as c3-cc-cf
c3-cc-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091
c3-cd-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091
c3-cc-n2 64.5 131.55 SOURCE3 1 0.0000 0.0000
c3-cd-n2 64.5 131.55 SOURCE3 1 same as c3-cc-n2
c3-cc-na 65.5 122.80 SOURCE3 4 0.4055 0.4308
c3-cd-na 65.5 122.80 SOURCE3 4 0.4055 0.4308
c3-cc-nc 65.8 121.44 SOURCE3 2 0.1912 0.1912
c3-cd-nd 65.8 121.44 SOURCE3 2 same as c3-cc-nc
c3-cc-nd 66.4 121.96 SOURCE3 6 4.6612 4.8451
c3-cd-nc 66.4 121.96 SOURCE3 6 4.6612 4.8451
ca-cc-cc 67.7 111.04 SOURCE3 9 5.2494 7.9455
ca-cd-cd 67.7 111.04 SOURCE3 9 5.2494 7.9455
ca-cc-cd 68.2 113.51 SOURCE3 26 6.3054 7.4229
ca-cd-cc 68.2 113.51 SOURCE3 26 6.3054 7.4229
ca-cc-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167
ca-cd-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167
ca-cc-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691
ca-cd-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691
ca-cc-n 72.5 104.87 SOURCE3 1 0.0000 0.0000
ca-cd-n 72.5 104.87 SOURCE3 1 same as ca-cc-n
ca-cc-nd 70.2 115.05 SOURCE3 6 3.7100 4.3938
ca-cc-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 added by eajfpeters
ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938
ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 added by eajfpeters
ca-cc-os 69.5 116.24 SOURCE3 4 3.6507 5.0903
ca-cd-os 69.5 116.24 SOURCE3 4 same as ca-cc-os
ca-cc-ss 64.9 111.09 SOURCE3 4 0.0000 0.0000
ca-cd-ss 64.9 111.09 SOURCE3 4 same as ca-cc-ss
cc-cc-cc 67.9 110.70 SOURCE3 54 2.3111 3.4091
cd-cd-cd 67.9 110.70 SOURCE3 54 2.3111 3.4091
cc-cc-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960
cc-cd-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960
cc-cc-cf 65.6 123.92 SOURCE3 1 0.0000 0.0000
cd-cd-ce 65.6 123.92 SOURCE3 1 same as cc-cc-cf
cc-cc-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734
cd-cd-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734
cc-cc-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195
cd-cd-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195
cc-cc-n 67.9 119.89 SOURCE3 36 0.1731 0.2095
cd-cd-n 67.9 119.89 SOURCE3 36 0.1731 0.2095
cc-cc-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642
cd-cd-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642
cc-cc-na 72.2 106.80 SOURCE3 33 0.4847 0.6297
cd-cd-na 72.2 106.80 SOURCE3 33 same as cc-cc-na
cc-cc-nc 70.0 113.42 SOURCE3 4 1.1985 1.3957
cd-cd-nd 70.0 113.42 SOURCE3 4 same as cc-cc-nc
cc-cc-nd 71.1 112.56 SOURCE3 141 3.3765 4.2871
cd-cd-nc 71.1 112.56 SOURCE3 141 3.3765 4.2871
cc-cc-os 68.4 120.43 SOURCE3 4 7.5873 8.6974
cd-cd-os 68.4 120.43 SOURCE3 4 same as cc-cc-os
cc-cc-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000
cd-cd-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000
cd-cc-cd 69.3 115.51 SOURCE3 2 0.0000 0.0000
cc-cd-cc 69.3 115.51 SOURCE3 2 0.0000 0.0000
cd-cc-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355
cc-cd-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355
cd-cc-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334
cc-cd-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334
cd-cc-n 70.7 115.52 SOURCE3 52 1.0811 1.3322
cc-cd-n 70.7 115.52 SOURCE3 52 1.0811 1.3322
cd-cc-na 72.9 109.42 SOURCE3 265 1.3410 2.6051
cc-cd-na 72.9 109.42 SOURCE3 265 1.3410 2.6051
cd-cc-nc 71.0 114.98 SOURCE3 23 4.6219 5.3935
cc-cd-nd 71.0 114.98 SOURCE3 23 4.6219 5.3935
cd-cc-nh 68.4 125.04 SOURCE3 1 0.0000 0.0000
cc-cd-nh 68.4 125.04 SOURCE3 1 same as cd-cc-nh
cd-cc-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018
cc-cd-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018
cd-cc-os 70.0 120.30 SOURCE3 64 3.4271 5.4354
cc-cd-os 70.0 120.30 SOURCE3 64 3.4271 5.4354
cd-cc-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653
cc-cd-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653
cl-cc-nd 59.8 125.30 SOURCE3 1 0.0000 0.0000
cl-cd-nc 59.8 125.30 SOURCE3 1 same as cl-cc-nd
h4-cc-n 50.4 117.62 SOURCE3 53 0.6887 0.9721
h4-cd-n 50.4 117.62 SOURCE3 53 0.6887 0.9721
h4-cc-na 50.2 119.66 SOURCE3 294 0.9445 2.4702
h4-cd-na 50.2 119.66 SOURCE3 294 0.9445 2.4702
h4-cc-nc 50.0 120.03 SOURCE3 16 1.9828 2.3863
h4-cd-nd 50.0 120.03 SOURCE3 16 1.9828 2.3863
h4-cc-nd 51.4 119.11 SOURCE3 135 1.2486 1.6946
h4-cd-nc 51.4 119.11 SOURCE3 135 1.2486 1.6946
h4-cc-os 52.3 111.89 SOURCE3 61 1.5084 2.3500
h4-cd-os 52.3 111.89 SOURCE3 61 1.5084 2.3500
h4-cc-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156
h4-cd-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156
h5-cc-na 49.8 122.10 SOURCE3 16 1.2773 1.4626
h5-cd-na 49.8 122.10 SOURCE3 16 1.2773 1.4626
h5-cc-nc 49.3 123.70 SOURCE3 6 0.2952 0.3547
h5-cd-nd 49.3 123.70 SOURCE3 6 0.2952 0.3547
h5-cc-nd 50.1 125.38 SOURCE3 40 1.6952 2.2157
h5-cd-nc 50.1 125.38 SOURCE3 40 1.6952 2.2157
h5-cc-os 51.3 116.33 SOURCE3 12 2.1788 3.2919
h5-cd-os 51.3 116.33 SOURCE3 12 2.1788 3.2919
h5-cc-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237
h5-cd-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237
ha-cc-na 49.8 121.50 SOURCE2 1 0.0000 0.0000
ha-cd-na 49.8 121.50 SOURCE2 1 same as ha-cc-na
ha-cc-nc 50.7 116.54 SOURCE3 5 1.4298 1.4482
ha-cd-nd 50.7 116.54 SOURCE3 5 1.4298 1.4482
ha-cc-nd 51.4 118.88 SOURCE3 20 2.6038 2.8923
ha-cd-nc 51.4 118.88 SOURCE3 20 2.6038 2.8923
ha-cc-os 52.5 110.86 SOURCE3 7 1.2407 1.3846
ha-cd-os 52.5 110.86 SOURCE3 7 1.2407 1.3846
ha-cc-ss 42.3 121.64 SOURCE2 5 1.0080 1.3276
ha-cd-ss 42.3 121.64 SOURCE2 5 same as ha-cc-ss
n -cc-c 68.2 116.06 SOURCE3 1 0.0000 0.0000
c -cd-n 68.2 116.06 SOURCE3 1 same as n -cc-c
n -cc-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000
n -cd-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000
na-cc-nc 69.7 125.32 SOURCE3 1 0.0000 0.0000
na-cd-nd 69.7 125.32 SOURCE3 1 same as na-cc-nc
na-cc-nd 74.8 112.02 SOURCE3 17 1.9564 2.2434
na-cd-nc 74.8 112.02 SOURCE3 17 1.9564 2.2434
nc-cc-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642
nc-cd-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642
nc-cc-ss 64.6 119.86 SOURCE3 2 0.0000 0.0000
nd-cd-ss 64.6 119.86 SOURCE3 2 same as nc-cc-ss
nd-cc-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313
nc-cd-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313
nd-cc-os 73.0 119.14 SOURCE3 16 7.0412 7.4096
nc-cd-os 73.0 119.14 SOURCE3 16 7.0412 7.4096
nd-cc-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449
nc-cd-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449
nh-cc-nh 72.9 115.96 SOURCE3 1 0.0000 0.0000
nh-cd-nh 72.9 115.96 SOURCE3 1 same as nh-cc-nh
os-cc-ss 62.0 132.01 SOURCE3 1 0.0000 0.0000
os-cd-ss 62.0 132.01 SOURCE3 1 same as os-cc-ss
ss-cc-ss 62.2 122.30 SOURCE3 2 0.0000 0.0000
ss-cd-ss 62.2 122.30 SOURCE3 2 same as ss-cc-ss
c -cd-nd 64.3 130.80 SOURCE3 1 0.0000 0.0000
c -cc-nc 64.3 130.80 SOURCE3 1 same as c -cd-nd
c3-cd-os 67.8 115.89 SOURCE3 1 0.0000 0.0000
c3-cc-os 67.8 115.89 SOURCE3 1 same as c3-cd-os
cd-cd-nh 68.6 118.98 SOURCE3 1 0.0000 0.0000
cc-cc-nh 68.6 118.98 SOURCE3 1 same as cd-cd-nh
cd-cd-pc 80.8 115.36 SOURCE3 84 3.0583 3.2889
cc-cc-pd 80.8 115.36 SOURCE3 84 same as cd-cd-pc
ha-cd-pc 53.6 121.76 SOURCE3 84 2.0450 2.2216
ha-cc-pd 53.6 121.76 SOURCE3 84 same as ha-cd-pc
n -cd-nc 70.9 123.86 SOURCE3 1 0.0000 0.0000
n -cc-nd 70.9 123.86 SOURCE3 1 same as n -cd-nc
nd-cd-nh 73.9 111.94 SOURCE3 1 0.0000 0.0000
nc-cc-nh 73.9 111.94 SOURCE3 1 same as nd-cd-nh
c -ce-c 63.5 118.85 SOURCE3 1 0.0000 0.0000
c -cf-c 63.5 118.85 SOURCE3 1 same as c -ce-c
c -ce-c2 65.8 120.42 SOURCE3 13 1.3613 1.8877
c -cf-c2 65.8 120.42 SOURCE3 13 same as c -ce-c2
c -ce-c3 63.1 118.00 SOURCE3 4 2.0537 2.1860
c -cf-c3 63.1 118.00 SOURCE3 4 same as c -ce-c3
c -ce-cf 64.3 126.41 SOURCE3 2 5.7847 5.7847
c -cf-ce 64.3 126.41 SOURCE3 2 same as c -ce-cf
c -ce-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158
c -cf-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158
c -ce-nh 66.7 122.76 SOURCE3 1 0.0000 0.0000
c -cf-nh 66.7 122.76 SOURCE3 1 same as c -ce-nh
c2-ce-c3 64.3 122.89 SOURCE3 7 0.8750 1.0449
c2-cf-c3 64.3 122.89 SOURCE3 7 same as c2-ce-c3
c2-ce-ca 65.2 123.08 SOURCE3 6 2.1558 2.1589
c2-cf-ca 65.2 123.08 SOURCE3 6 same as c2-ce-ca
c2-ce-ce 65.7 123.08 SOURCE3 12 0.5820 0.6518
c2-cf-cf 65.7 123.08 SOURCE3 12 same as c2-ce-ce
c2-ce-cg 66.5 122.22 SOURCE3 3 0.7952 0.8434
c2-cf-ch 66.5 122.22 SOURCE3 3 same as c2-ce-cg
c2-ce-ha 49.6 121.10 SOURCE3 46 1.8238 2.4054
c2-cf-ha 49.6 121.10 SOURCE3 46 same as c2-ce-ha
c2-ce-n2 70.3 128.70 SOURCE3 1 0.0000 0.0000
c2-cf-n2 70.3 128.70 SOURCE3 1 same as c2-ce-n2
c2-ce-ne 69.7 118.32 SOURCE3 7 0.8179 1.0468
c2-cf-nf 69.7 118.32 SOURCE3 7 same as c2-ce-ne
c2-ce-p2 77.9 118.24 SOURCE0 1
c2-cf-p2 77.9 118.24 SOURCE0 1 same as c2-ce-p2
c2-ce-pe 77.6 118.76 SOURCE3 8 2.1170 2.3984
c2-cf-pf 77.6 118.76 SOURCE3 8 same as c2-ce-pe
c2-ce-px 77.2 119.72 SOURCE3 6 0.3888 0.5213
c2-cf-px 77.2 119.72 SOURCE3 6 same as c2-ce-px
c2-ce-py 77.4 122.13 SOURCE3 5 3.0715 3.1367
c2-cf-py 77.4 122.13 SOURCE3 5 same as c2-ce-py
c2-ce-sx 61.6 119.87 SOURCE3 5 0.6330 0.8557
c2-cf-sx 61.6 119.87 SOURCE3 5 same as c2-ce-sx
c2-ce-sy 62.0 120.35 SOURCE3 5 0.4293 0.5401
c2-cf-sy 62.0 120.35 SOURCE3 5 same as c2-ce-sy
c3-ce-ca 63.2 117.62 SOURCE3 1 0.0000 0.0000
c3-cf-ca 63.2 117.62 SOURCE3 1 same as c3-ce-ca
c3-ce-ce 63.3 118.71 SOURCE3 4 1.3456 1.5974
c3-cf-cf 63.3 118.71 SOURCE3 4 same as c3-ce-ce
c3-ce-n2 68.6 116.94 SOURCE3 2 0.0000 0.0000
c3-cf-n2 68.6 116.94 SOURCE3 2 same as c3-ce-n2
ca-ce-ca 63.8 117.93 SOURCE3 1 0.0000 0.0000
ca-cf-ca 63.8 117.93 SOURCE3 1 same as ca-ce-ca
ca-ce-ha 46.7 116.87 SOURCE3 4 1.2172 1.4055
ca-cf-ha 46.7 116.87 SOURCE3 4 same as ca-ce-ha
ca-ce-n2 68.5 120.72 SOURCE3 1 0.0000 0.0000
ca-cf-n2 68.5 120.72 SOURCE3 1 same as ca-ce-n2
ce-ce-ce 64.5 118.74 SOURCE3 1 0.0000 0.0000
cf-cf-cf 64.5 118.74 SOURCE3 1 same as ce-ce-ce
ce-ce-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670
cf-cf-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670
ce-ce-n2 68.5 123.00 SOURCE3 2 0.0000 0.0000
cf-cf-n2 68.5 123.00 SOURCE3 2 same as ce-ce-n2
cf-ce-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696
ce-cf-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696
cg-ce-cg 66.0 116.75 SOURCE3 1 0.0000 0.0000
ch-cf-ch 66.0 116.75 SOURCE3 1 same as cg-ce-cg
cg-ce-ha 47.8 117.00 SOURCE2 1 0.0000 0.0000
ch-cf-ha 47.8 117.00 SOURCE2 1 same as cg-ce-ha
cg-ce-n1 69.3 119.50 SOURCE2 1 0.0000 0.0000
ch-cf-n1 69.3 119.50 SOURCE2 1 same as cg-ce-n1
ha-ce-n2 52.9 119.51 SOURCE3 2 0.4623 0.4623
ha-cf-n2 52.9 119.51 SOURCE3 2 same as ha-ce-n2
ha-ce-ne 49.2 118.59 SOURCE3 5 1.0130 1.1113
ha-cf-nf 49.2 118.59 SOURCE3 5 same as ha-ce-ne
ha-ce-nh 52.1 114.99 SOURCE3 1 0.0000 0.0000
ha-cf-nh 52.1 114.99 SOURCE3 1 same as ha-ce-nh
ha-ce-p2 51.4 120.11 SOURCE0 1
ha-cf-p2 51.4 120.11 SOURCE0 1 same as ha-ce-p2
ha-ce-pe 51.4 119.33 SOURCE3 6 0.7187 0.8966
ha-cf-pf 51.4 119.33 SOURCE3 6 same as ha-ce-pe
ha-ce-px 51.7 117.90 SOURCE3 6 0.1568 0.1809
ha-cf-px 51.7 117.90 SOURCE3 6 same as ha-ce-px
ha-ce-py 52.3 118.72 SOURCE3 3 0.2888 0.3064
ha-cf-py 52.3 118.72 SOURCE3 3 same as ha-ce-py
ha-ce-sx 41.8 115.45 SOURCE3 3 0.6260 0.6640
ha-cf-sx 41.8 115.45 SOURCE3 3 same as ha-ce-sx
ha-ce-sy 42.3 114.86 SOURCE3 3 0.4447 0.4717
ha-cf-sy 42.3 114.86 SOURCE3 3 same as ha-ce-sy
ne-ce-ne 68.1 123.87 SOURCE3 1 0.0000 0.0000
nf-cf-nf 68.1 123.87 SOURCE3 1 same as ne-ce-ne
pe-ce-pe 92.4 129.79 SOURCE3 1 0.0000 0.0000
pf-cf-pf 92.4 129.79 SOURCE3 1 same as pe-ce-pe
py-ce-py 102.6 108.06 SOURCE3 1 0.0000 0.0000
py-cf-py 102.6 108.06 SOURCE3 1 same as py-ce-py
sx-ce-sx 60.6 120.32 SOURCE3 1 0.0000 0.0000
sx-cf-sx 60.6 120.32 SOURCE3 1 same as sx-ce-sx
sy-ce-sy 61.2 119.97 SOURCE3 1 0.0000 0.0000
sy-cf-sy 61.2 119.97 SOURCE3 1 same as sy-ce-sy
c -cf-cc 63.9 126.07 SOURCE3 1 0.0000 0.0000
c -ce-cd 63.9 126.07 SOURCE3 1 same as c -cf-cc
cc-cf-ha 49.3 119.16 SOURCE3 1 0.0000 0.0000
cd-ce-ha 49.3 119.16 SOURCE3 1 same as cc-cf-ha
ce-cf-cf 63.8 130.92 SOURCE3 2 5.4656 5.4656
ce-ce-cf 63.8 130.92 SOURCE3 2 same as ce-cf-cf
cf-cf-n1 66.6 127.15 SOURCE3 2 2.1936 2.1936
ce-ce-n1 66.6 127.15 SOURCE3 2 same as cf-cf-n1
ha-cf-n1 52.5 115.96 SOURCE3 2 3.5425 3.5425
ha-ce-n1 52.5 115.96 SOURCE3 2 same as ha-cf-n1
c -cg-c1 56.2 179.14 SOURCE3 2 0.0000 0.0000
c -ch-c1 56.2 179.14 SOURCE3 2 same as c -cg-c1
c1-cg-ca 56.4 180.00 SOURCE3 2 0.0000 0.0000
c1-ch-ca 56.4 180.00 SOURCE3 2 same as c1-cg-ca
c1-cg-ce 56.9 178.32 SOURCE3 1 0.0000 0.0000
c1-ch-cf 56.9 178.32 SOURCE3 1 same as c1-cg-ce
c1-cg-cg 58.1 180.00 SOURCE3 2 0.0000 0.0000
c1-ch-ch 58.1 180.00 SOURCE3 2 same as c1-cg-cg
c1-cg-ne 61.7 170.02 SOURCE3 4 0.9102 1.1724
c1-ch-nf 61.7 170.02 SOURCE3 4 same as c1-cg-ne
c1-cg-pe 71.8 173.29 SOURCE3 11 4.6016 4.9305
c1-ch-pf 71.8 173.29 SOURCE3 11 same as c1-cg-pe
ca-cg-n1 58.8 180.00 SOURCE3 1 0.0000 0.0000
ca-ch-n1 58.8 180.00 SOURCE3 1 same as ca-cg-n1
ce-cg-n1 59.1 179.58 SOURCE3 2 0.0000 0.0000
cf-ch-n1 59.1 179.58 SOURCE3 2 same as ce-cg-n1
n1-cg-ne 63.4 176.17 SOURCE2 3 2.5556 3.0641
n1-ch-nf 63.4 176.17 SOURCE2 3 same as n1-cg-ne
f -cl-f 0.0 87.50 SOURCE2 1 0.0000 0.0000
ca-cp-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123
ca-cp-cp 62.6 127.01 SOURCE3 18 7.1022 7.1465
ca-cp-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000
cp-cp-cp 72.2 90.00 SOURCE3 4 0.0000 0.0000
cp-cp-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000
ca-cq-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123
ca-cq-cq 62.6 127.01 SOURCE3 18 7.1022 7.1465
ca-cq-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000
cq-cq-cq 72.2 90.00 SOURCE3 4 0.0000 0.0000
cq-cq-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000
c -cu-cu 95.0 62.60 SOURCE2 1 0.0000 0.0000
cu-cu-cx 101.0 50.80 SOURCE2 1 0.0000 0.0000
cu-cu-ha 46.1 147.73 SOURCE2 3 1.8889 2.0950
cv-cv-cy 73.3 94.17 SOURCE3 2 0.0000 0.0000
cv-cv-ha 47.3 133.70 SOURCE3 2 0.0000 0.0000
cx-cv-cx 84.7 63.90 SOURCE2 1 0.0000 0.0000
cy-cv-ha 42.9 132.14 SOURCE3 2 0.0000 0.0000
c -cx-cx 72.6 88.75 SOURCE2 2 31.0500 31.0500
c -cx-hc 46.0 118.50 SOURCE2 1 0.0000 0.0000
c2-cx-hc 44.5 124.20 SOURCE2 2 0.0000 0.0000
c3-cx-c3 61.5 120.00 SOURCE2 1 0.0000 0.0000
c3-cx-cx 61.7 120.67 SOURCE3 4 0.0000 0.0000
ca-cx-oh 69.3 112.93 SOURCE3 1 0.0000 0.0000
ca-cx-os 66.5 118.12 SOURCE3 2 0.0000 0.0000
cl-cx-cl 54.4 114.20 SOURCE2 1 0.0000 0.0000
cl-cx-cx 56.9 118.70 SOURCE2 1 0.0000 0.0000
cl-cx-h1 40.4 111.43 SOURCE3 1 0.0000 0.0000
cl-cx-hc 39.6 115.80 SOURCE2 1 0.0000 0.0000
cu-cx-cu 91.5 54.60 SOURCE2 1 0.0000 0.0000
cx-cx-cx 85.3 63.75 SOURCE2 11 6.2810 11.0052
cx-cx-cy 67.5 100.53 SOURCE3 4 0.0000 0.0000
cx-cx-f 64.7 117.25 SOURCE3 2 0.0000 0.0000
cx-cx-h1 45.5 119.66 SOURCE3 12 0.2763 0.4529
cx-cx-hc 45.8 117.92 SOURCE3 92 0.7174 1.1927
cx-cx-n3 65.3 116.30 SOURCE2 1 0.0000 0.0000
cx-cx-os 93.3 59.41 SOURCE3 4 0.0000 0.0000
cy-cx-hc 44.0 125.43 SOURCE3 2 0.0000 0.0000
f -cx-f 70.6 106.90 SOURCE2 2 1.4000 1.4000
f -cx-h1 50.3 111.68 SOURCE3 1 0.0000 0.0000
f -cx-hc 50.2 112.30 SOURCE2 1 0.0000 0.0000
h1-cx-h1 38.4 115.45 SOURCE3 4 0.0168 0.0168
h1-cx-os 50.0 115.17 SOURCE3 8 0.0226 0.0226
h2-cx-h2 37.9 119.43 SOURCE3 1 0.0000 0.0000
h2-cx-n2 47.6 117.18 SOURCE3 4 0.0000 0.0000
hc-cx-hc 38.6 114.47 SOURCE3 19 0.2816 0.3295
hc-cx-os 50.3 114.10 SOURCE2 1 0.0000 0.0000
n -cx-oh 69.2 119.75 SOURCE3 2 0.0000 0.0000
n -cx-os 91.6 65.98 SOURCE3 1 0.0000 0.0000
n2-cx-n2 102.1 50.16 SOURCE3 1 0.0000 0.0000
oh-cx-oh 76.7 107.85 SOURCE3 1 0.0000 0.0000
oh-cx-os 71.6 118.12 SOURCE3 4 1.3581 1.3581
os-cx-os 93.3 66.95 SOURCE3 1 0.0000 0.0000
c -cy-cy 71.4 85.95 SOURCE3 4 2.1019 2.1019
c -cy-hc 45.7 113.85 SOURCE3 8 0.2067 0.2067
c -cy-os 74.7 88.50 SOURCE2 1 0.0000 0.0000
c2-cy-cy 66.1 100.40 SOURCE2 1 0.0000 0.0000
c3-cy-cy 62.0 114.15 SOURCE3 12 5.4760 6.0450
c3-cy-h1 46.6 109.66 SOURCE3 2 0.0000 0.0000
c3-cy-hc 46.2 111.55 SOURCE3 5 0.5021 0.6276
c3-cy-n3 65.3 112.92 SOURCE3 2 0.0000 0.0000
cl-cy-cy 57.6 112.00 SOURCE3 2 0.0000 0.0000
cl-cy-h1 41.0 106.59 SOURCE3 1 0.0000 0.0000
cl-cy-hc 39.6 114.00 SOURCE2 1 0.0000 0.0000
cv-cy-cy 71.8 85.83 SOURCE3 2 0.0000 0.0000
cv-cy-hc 45.8 115.88 SOURCE3 4 0.0000 0.0000
cx-cy-cy 66.1 101.23 SOURCE3 4 0.0000 0.0000
cx-cy-hc 45.3 118.30 SOURCE2 3 5.4000 5.7799
cy-cy-cy 70.2 87.61 SOURCE3 32 1.1419 1.5407
cy-cy-h1 44.9 114.84 SOURCE3 20 1.8317 2.5651
cy-cy-hc 44.8 115.14 SOURCE3 114 0.7232 0.8364
cy-cy-n 64.9 112.13 SOURCE3 31 1.0775 2.0700
cy-cy-n3 73.5 87.58 SOURCE3 4 0.6135 0.6135
cy-cy-oh 66.0 114.19 SOURCE3 4 0.0000 0.0000
cy-cy-os 72.9 91.10 SOURCE3 4 0.4160 0.4160
h1-cy-h1 39.0 109.72 SOURCE3 6 0.7518 0.8087
h1-cy-n3 48.2 113.36 SOURCE3 6 1.3680 1.4509
h1-cy-oh 50.9 111.49 SOURCE3 2 0.0000 0.0000
h1-cy-os 49.7 110.94 SOURCE3 8 0.6521 0.6522
hc-cy-hc 39.2 109.04 SOURCE3 28 0.4802 0.5962
ca-i -cl 0.0 90.21 SOURCE3 2 0.0000 0.0000
ca-i -o 0.0 97.08 SOURCE3 5 0.1786 0.2233
cl-i -cl 0.0 179.58 SOURCE3 1 0.0000 0.0000
br-n -br 66.6 116.20 SOURCE3 1 0.0000 0.0000
br-n -c 61.9 120.77 SOURCE3 5 2.1068 2.6390
br-n -ca 62.1 118.19 SOURCE0 1
br-n -cd 62.3 118.19 SOURCE3 1 0.0000 0.0000
br-n -cc 62.3 118.19 SOURCE3 1 same as br-n -cd
c -n -c 67.4 119.63 SOURCE3 13 6.4901 7.0653
c -n -c1 68.5 117.04 SOURCE3 1 0.0000 0.0000
c -n -c2 65.1 122.15 SOURCE3 9 4.1277 5.1016
c -n -c3 63.9 121.35 SOURCE3 54 1.7456 2.3808
c -n -ca 64.3 123.71 SOURCE3 10 3.3441 3.8159
c -n -cc 65.2 124.19 SOURCE3 57 1.8239 2.2262
c -n -cd 65.2 124.19 SOURCE3 57 1.8239 2.2262
c -n -cl 58.2 115.32 SOURCE3 3 0.5092 0.5401
c -n -cx 65.9 112.77 SOURCE3 1 0.0000 0.0000
c -n -f 68.3 108.63 SOURCE3 3 4.4109 4.6785
c -n -hn 49.2 118.46 SOURCE3 157 1.8119 2.4094
c -n -i 56.3 120.38 SOURCE3 5 1.6364 2.1600
c -n -n 68.2 118.42 SOURCE3 10 2.3102 2.8922
c -n -n2 68.1 120.59 SOURCE3 9 1.9051 3.2410
c -n -n3 67.1 120.43 SOURCE3 5 0.9122 0.9481
c -n -n4 68.8 112.32 SOURCE3 5 1.2355 1.2622
c -n -na 68.2 119.20 SOURCE3 11 2.1211 2.3032
c -n -nc 68.6 120.31 SOURCE3 4 1.9095 2.2197
c -n -nd 68.6 120.31 SOURCE3 4 same as c -n -nc
c -n -nh 68.0 117.06 SOURCE3 4 0.4170 0.4454
c -n -no 66.5 118.16 SOURCE3 4 4.5037 5.4870
c -n -o 71.6 118.90 SOURCE3 9 4.4216 5.4085
c -n -oh 69.5 113.39 SOURCE3 6 1.2395 1.3345
c -n -os 69.1 113.14 SOURCE3 7 2.9643 3.0839
c -n -p2 76.5 124.56 SOURCE3 8 2.7083 3.6907
c -n -p3 75.8 122.54 SOURCE3 9 3.4441 4.4802
c -n -p4 76.8 123.44 SOURCE3 1 0.0000 0.0000
c -n -p5 78.3 121.27 SOURCE3 4 2.2442 2.6505
c -n -pc 77.0 122.23 SOURCE3 3 2.7141 2.8787
c -n -pd 77.0 122.23 SOURCE3 3 same as c -n -pc
c -n -s 59.0 126.55 SOURCE3 3 4.0857 4.3365
c -n -s4 60.1 120.41 SOURCE3 4 2.6351 3.1760
c -n -s6 61.7 119.57 SOURCE3 4 2.7801 3.2191
c -n -sh 61.9 119.54 SOURCE3 4 1.5284 1.7681
c -n -ss 62.0 120.37 SOURCE3 7 1.1024 1.4450
c1-n -c1 73.5 102.69 SOURCE0 1
c1-n -ca 65.9 118.88 SOURCE0 1
c1-n -cd 67.0 118.88 SOURCE3 1 0.0000 0.0000
c1-n -cc 67.0 118.88 SOURCE3 1 same as c1-n -cd
c2-n -c2 65.2 116.75 SOURCE3 1 0.0000 0.0000
c2-n -c3 62.1 123.87 SOURCE3 1 0.0000 0.0000
c2-n -ca 64.9 116.54 SOURCE0 1
c2-n -cd 65.9 116.54 SOURCE3 1 0.0000 0.0000
c2-n -cc 65.9 116.54 SOURCE3 1 same as c2-n -cd
c2-n -hn 47.4 117.86 SOURCE3 5 3.0657 3.7489
c3-n -c3 64.0 112.62 SOURCE3 3 1.9371 2.0546
c3-n -ca 62.4 121.15 SOURCE0 1
c3-n -cc 63.3 121.17 SOURCE3 4 1.1758 1.2476
c3-n -cd 63.3 121.17 SOURCE3 4 1.1758 1.2476
c3-n -hn 46.0 116.78 SOURCE3 39 1.6197 2.1985
ca-n -ca 64.5 116.80 SOURCE3 1 0.0000 0.0000
ca-n -cd 65.0 118.42 SOURCE3 1 0.0000 0.0000
ca-n -cc 65.0 118.42 SOURCE3 1 same as ca-n -cd
ca-n -cl 56.9 117.72 SOURCE0 1
ca-n -f 64.6 114.92 SOURCE0 1
ca-n -hn 47.6 114.59 SOURCE3 4 0.3352 0.3353
ca-n -i 56.6 119.30 SOURCE0 1
ca-n -n2 66.8 118.25 SOURCE3 1 0.0000 0.0000
ca-n -n4 64.1 122.98 SOURCE0 1
ca-n -na 66.8 117.57 SOURCE0 1
ca-n -nc 68.8 113.03 SOURCE0 1
ca-n -nd 68.8 113.03 SOURCE0 1 same as ca-n -nc
ca-n -nh 66.4 116.45 SOURCE0 1
ca-n -p2 79.6 112.32 SOURCE0 1
ca-n -p3 74.2 125.11 SOURCE0 1
ca-n -s4 60.0 118.40 SOURCE0 1
ca-n -s6 61.6 117.32 SOURCE0 1
ca-n -ss 62.2 116.60 SOURCE0 1
cc-n -cc 68.8 108.92 SOURCE3 11 0.2418 0.3167
cd-n -cd 68.8 108.92 SOURCE3 11 same as cc-n -cc
cc-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166
cd-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166
cc-n -nc 69.9 113.03 SOURCE3 1 0.0000 0.0000
cd-n -nd 69.9 113.03 SOURCE3 1 same as cc-n -nc
cd-n -cl 57.3 117.72 SOURCE3 1 0.0000 0.0000
cc-n -cl 57.3 117.72 SOURCE3 1 same as cd-n -cl
cd-n -f 65.6 114.92 SOURCE3 1 0.0000 0.0000
cc-n -f 65.6 114.92 SOURCE3 1 same as cd-n -f
cd-n -i 56.6 119.30 SOURCE3 1 0.0000 0.0000
cc-n -i 56.6 119.30 SOURCE3 1 same as cd-n -i
cd-n -n 66.5 121.37 SOURCE3 1 0.0000 0.0000
cc-n -n 66.5 121.37 SOURCE3 1 same as cd-n -n
cd-n -n2 70.1 110.87 SOURCE3 1 0.0000 0.0000
cc-n -n2 70.1 110.87 SOURCE3 1 same as cd-n -n2
cd-n -na 67.9 117.57 SOURCE3 1 0.0000 0.0000
cc-n -na 67.9 117.57 SOURCE3 1 same as cd-n -na
cd-n -nh 67.1 117.52 SOURCE3 1 0.0000 0.0000
cc-n -nh 67.1 117.52 SOURCE3 1 same as cd-n -nh
cd-n -no 66.4 115.92 SOURCE3 1 0.0000 0.0000
cc-n -no 66.4 115.92 SOURCE3 1 same as cd-n -no
cd-n -o 70.1 120.54 SOURCE3 1 0.0000 0.0000
cc-n -o 70.1 120.54 SOURCE3 1 same as cd-n -o
cd-n -oh 67.3 118.15 SOURCE3 1 0.0000 0.0000
cc-n -oh 67.3 118.15 SOURCE3 1 same as cd-n -oh
cd-n -os 67.6 115.56 SOURCE3 1 0.0000 0.0000
cc-n -os 67.6 115.56 SOURCE3 1 same as cd-n -os
cd-n -p2 80.2 112.32 SOURCE3 1 0.0000 0.0000
cc-n -p2 80.2 112.32 SOURCE3 1 same as cd-n -p2
cd-n -p3 74.7 125.11 SOURCE3 1 0.0000 0.0000
cc-n -p3 74.7 125.11 SOURCE3 1 same as cd-n -p3
cd-n -p5 77.9 121.00 SOURCE3 1 0.0000 0.0000
cc-n -p5 77.9 121.00 SOURCE3 1 same as cd-n -p5
cd-n -s 60.8 118.29 SOURCE3 1 0.0000 0.0000
cc-n -s 60.8 118.29 SOURCE3 1 same as cd-n -s
cd-n -s4 60.3 118.40 SOURCE3 1 0.0000 0.0000
cc-n -s4 60.3 118.40 SOURCE3 1 same as cd-n -s4
cd-n -s6 62.0 117.32 SOURCE3 1 0.0000 0.0000
cc-n -s6 62.0 117.32 SOURCE3 1 same as cd-n -s6
cd-n -sh 61.6 119.13 SOURCE3 1 0.0000 0.0000
cc-n -sh 61.6 119.13 SOURCE3 1 same as cd-n -sh
cd-n -ss 62.6 116.60 SOURCE3 2 1.8318 1.8318
cc-n -ss 62.6 116.60 SOURCE3 2 same as cd-n -ss
cl-n -cl 54.3 111.69 SOURCE3 1 0.0000 0.0000
cx-n -os 95.6 54.04 SOURCE3 1 0.0000 0.0000
f -n -f 67.9 102.98 SOURCE3 1 0.0000 0.0000
hn-n -hn 39.7 117.85 SOURCE3 15 1.8879 2.3694
hn-n -i 36.1 117.24 SOURCE3 2 0.4435 0.4435
hn-n -n 50.1 113.12 SOURCE3 7 2.2740 3.2954
hn-n -n2 49.6 118.33 SOURCE3 5 2.0148 2.2377
hn-n -n3 49.3 114.33 SOURCE3 3 2.6378 2.7978
hn-n -n4 48.9 112.68 SOURCE3 3 1.8617 1.9746
hn-n -na 50.4 113.55 SOURCE3 8 1.7554 1.9324
hn-n -nh 49.6 112.41 SOURCE3 1 0.0000 0.0000
hn-n -no 48.7 110.11 SOURCE3 1 0.0000 0.0000
hn-n -o 53.8 116.32 SOURCE3 2 0.0175 0.0175
hn-n -oh 50.7 109.21 SOURCE3 3 0.2949 0.3165
hn-n -os 50.1 108.90 SOURCE3 3 0.5220 0.5537
hn-n -p2 52.5 118.05 SOURCE3 7 2.5423 3.0564
hn-n -p3 50.9 119.63 SOURCE3 2 0.0000 0.0000
hn-n -p4 53.0 115.71 SOURCE3 1 0.0000 0.0000
hn-n -p5 53.6 116.26 SOURCE3 3 0.6453 0.6845
hn-n -s 41.1 114.92 SOURCE3 2 0.0260 0.0260
hn-n -s4 41.2 112.46 SOURCE3 1 0.0000 0.0000
hn-n -s6 42.5 112.68 SOURCE3 1 0.0000 0.0000
hn-n -sh 42.2 114.91 SOURCE3 1 0.0000 0.0000
hn-n -ss 42.4 115.60 SOURCE3 3 0.6047 0.6414
i -n -i 60.7 118.20 SOURCE3 1 0.0000 0.0000
n -n -n 69.9 114.62 SOURCE3 1 0.0000 0.0000
n2-n -n2 70.2 116.89 SOURCE3 1 0.0000 0.0000
n3-n -n3 68.0 117.94 SOURCE3 1 0.0000 0.0000
n4-n -n4 68.4 112.69 SOURCE3 1 0.0000 0.0000
na-n -na 69.6 117.38 SOURCE3 1 0.0000 0.0000
nc-n -nc 71.3 116.41 SOURCE3 1 0.0000 0.0000
nd-n -nd 71.3 116.41 SOURCE3 1 same as nc-n -nc
nc-n -p2 80.7 117.21 SOURCE0 1
nd-n -p2 80.7 117.21 SOURCE0 1 same as nc-n -p2
nc-n -pc 80.5 117.21 SOURCE3 1 0.0000 0.0000
nd-n -pd 80.5 117.21 SOURCE3 1 same as nc-n -pc
nh-n -nh 68.6 115.18 SOURCE3 1 0.0000 0.0000
no-n -no 68.5 108.66 SOURCE3 1 0.0000 0.0000
o -n -o 73.4 128.61 SOURCE3 3 1.0018 1.0626
oh-n -oh 72.0 107.26 SOURCE3 1 0.0000 0.0000
os-n -os 71.3 106.53 SOURCE3 1 0.0000 0.0000
p2-n -p2 98.0 119.62 SOURCE0 1
p3-n -p3 100.7 108.73 SOURCE3 3 0.2443 0.2591
p4-n -p4 102.8 108.55 SOURCE0 1
p5-n -p5 108.5 99.99 SOURCE0 1
pc-n -pc 97.6 119.62 SOURCE3 1 0.0000 0.0000
pd-n -pd 97.6 119.62 SOURCE3 1 same as pc-n -pc
s -n -s 58.5 126.00 SOURCE0 1
s4-n -s4 61.0 113.75 SOURCE3 1 0.0000 0.0000
s6-n -s6 61.2 119.68 SOURCE3 1 0.0000 0.0000
sh-n -sh 61.5 119.03 SOURCE3 1 0.0000 0.0000
ss-n -ss 62.1 118.49 SOURCE3 1 0.0000 0.0000
c2-n1-o 73.1 116.94 SOURCE3 2 0.0060 0.0060
c2-n1-s 64.7 118.00 SOURCE3 2 0.0121 0.0121
cf-n1-o 71.1 122.40 SOURCE3 1 0.0000 0.0000
ce-n1-o 71.1 122.40 SOURCE3 1 same as cf-n1-o
cf-n1-s 64.8 117.34 SOURCE3 1 0.0000 0.0000
ce-n1-s 64.8 117.34 SOURCE3 1 same as cf-n1-s
o -n1-p2 84.7 116.05 SOURCE3 1 0.0000 0.0000
p2-n1-s 80.3 119.93 SOURCE3 1 0.0000 0.0000
n1-n1-s 54.6 180.00 SOURCE3 1 0.0000 0.0000
br-n2-br 63.9 106.60 SOURCE0 1
br-n2-c2 59.1 112.40 SOURCE3 1 0.0000 0.0000
br-n2-n2 61.1 110.42 SOURCE3 1 0.0000 0.0000
br-n2-o 60.1 114.47 SOURCE3 1 0.0000 0.0000
br-n2-p2 80.1 111.03 SOURCE3 1 0.0000 0.0000
br-n2-s 62.4 115.78 SOURCE3 1 0.0000 0.0000
c -n2-c 62.7 123.80 SOURCE0 1
c -n2-c2 66.2 120.97 SOURCE0 1
c -n2-ca 62.4 120.50 SOURCE0 1
c1-n2-c1 74.4 121.10 SOURCE0 1
c1-n2-c3 58.7 151.88 SOURCE3 4 13.3413 15.8282
c1-n2-cl 55.4 118.80 SOURCE2 1 0.0000 0.0000
c1-n2-hn 51.5 126.50 SOURCE2 3 6.6667 7.6267
c1-n2-n2 76.8 113.40 SOURCE0 1
c1-n2-o 79.2 113.59 SOURCE0 1
c1-n2-p2 84.8 119.57 SOURCE0 1
c1-n2-s 69.8 117.67 SOURCE0 1
c2-n2-c2 70.8 118.18 SOURCE0 1
c2-n2-c3 66.1 115.30 SOURCE3 8 2.6931 4.2940
c2-n2-ca 65.0 119.94 SOURCE0 1
c2-n2-cl 56.7 112.64 SOURCE3 1 0.0000 0.0000
c2-n2-f 68.3 108.14 SOURCE3 1 0.0000 0.0000
c2-n2-hn 52.6 110.33 SOURCE3 9 0.5299 0.6498
c2-n2-i 51.9 114.74 SOURCE3 2 0.0139 0.0139
c2-n2-n 70.4 117.24 SOURCE3 5 3.9916 5.0254
c2-n2-n2 77.9 103.59 SOURCE3 2 0.0000 0.0000
c2-n2-n3 71.3 118.14 SOURCE0 1
c2-n2-n4 62.4 112.22 SOURCE3 3 0.0383 0.0406
c2-n2-na 69.3 117.58 SOURCE3 8 1.3943 1.6671
c2-n2-nh 70.7 117.61 SOURCE3 6 2.3364 3.2642
c2-n2-no 64.2 111.54 SOURCE3 1 0.0000 0.0000
c2-n2-o 75.5 116.94 SOURCE0 1
c2-n2-oh 72.4 109.82 SOURCE3 4 0.5608 0.7131
c2-n2-os 72.0 110.01 SOURCE3 5 3.1049 4.2241
c2-n2-p2 85.0 116.00 SOURCE0 1
c2-n2-p3 77.5 119.30 SOURCE3 3 2.6860 2.8489
c2-n2-p4 79.3 118.77 SOURCE0 1
c2-n2-s 68.7 118.00 SOURCE0 1
c2-n2-s4 68.1 112.29 SOURCE0 1
c2-n2-s6 69.4 116.24 SOURCE0 1
c2-n2-sh 63.1 115.48 SOURCE3 1 0.0000 0.0000
c2-n2-ss 65.0 118.04 SOURCE3 4 1.9749 2.2804
c3-n2-c3 63.8 110.70 SOURCE0 1
c3-n2-ca 60.6 123.20 SOURCE0 1
c3-n2-hn 45.2 118.40 SOURCE0 1
c3-n2-n1 68.9 115.38 SOURCE3 1 0.0000 0.0000
c3-n2-n2 69.3 111.18 SOURCE3 7 0.3839 0.4349
c3-n2-nh 68.1 109.99 SOURCE3 1 0.0000 0.0000
c3-n2-o 70.3 112.40 SOURCE2 1 0.0000 0.0000
c3-n2-p2 82.1 114.21 SOURCE3 2 2.2772 2.2772
c3-n2-s 65.7 116.72 SOURCE3 1 0.0000 0.0000
c3-n2-s6 66.7 113.84 SOURCE3 1 0.0000 0.0000
ca-n2-ca 63.6 112.20 SOURCE0 1
ca-n2-hn 45.1 120.00 SOURCE0 1
ca-n2-n2 68.8 113.53 SOURCE0 1
ca-n2-o 69.4 116.00 SOURCE2 1 0.0000 0.0000
ca-n2-p2 80.9 118.11 SOURCE0 1
ca-n2-s 64.9 120.11 SOURCE0 1
cc-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968
cd-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968
cd-n2-cl 55.9 115.79 SOURCE3 1 0.0000 0.0000
cc-n2-cl 55.9 115.79 SOURCE3 1 same as cd-n2-cl
ce-n2-hn 53.9 106.50 SOURCE3 1 0.0000 0.0000
cf-n2-hn 53.9 106.50 SOURCE3 1 same as ce-n2-hn
ce-n2-nh 70.5 119.08 SOURCE3 2 0.0000 0.0000
cf-n2-nh 70.5 119.08 SOURCE3 2 same as ce-n2-nh
ce-n2-o 77.4 112.16 SOURCE0 1
cf-n2-o 77.4 112.16 SOURCE0 1 same as ce-n2-o
ce-n2-oh 72.6 109.87 SOURCE3 1 0.0000 0.0000
cf-n2-oh 72.6 109.87 SOURCE3 1 same as ce-n2-oh
ce-n2-s 69.3 116.28 SOURCE0 1
cf-n2-s 69.3 116.28 SOURCE0 1 same as ce-n2-s
cl-n2-n1 59.3 108.70 SOURCE2 1 0.0000 0.0000
cl-n2-n2 58.7 110.47 SOURCE3 1 0.0000 0.0000
cl-n2-o 58.2 114.03 SOURCE0 1
cl-n2-p2 74.0 112.98 SOURCE3 1 0.0000 0.0000
cl-n2-s 58.5 115.77 SOURCE3 1 0.0000 0.0000
cx-n2-n2 90.5 64.92 SOURCE3 2 0.0000 0.0000
f -n2-n2 68.3 114.60 SOURCE2 1 0.0000 0.0000
f -n2-o 71.2 110.10 SOURCE2 1 0.0000 0.0000
f -n2-p2 84.3 107.10 SOURCE3 1 0.0000 0.0000
f -n2-s 67.1 110.73 SOURCE3 1 0.0000 0.0000
hn-n2-hn 38.6 120.00 SOURCE0 1
hn-n2-n1 55.3 114.10 SOURCE2 1 0.0000 0.0000
hn-n2-n2 55.8 105.01 SOURCE3 19 1.1377 1.5183
hn-n2-ne 54.7 108.56 SOURCE3 29 4.7084 5.5708
hn-n2-nf 54.7 108.56 SOURCE3 29 same as hn-n2-ne
hn-n2-o 57.6 107.37 SOURCE3 1 0.0000 0.0000
hn-n2-p2 58.6 112.09 SOURCE3 18 3.1633 4.0663
hn-n2-p4 54.5 111.33 SOURCE3 1 0.0000 0.0000
hn-n2-p5 56.3 122.34 SOURCE3 1 0.0000 0.0000
hn-n2-pe 61.3 111.41 SOURCE3 20 3.8728 4.9895
hn-n2-pf 61.3 111.41 SOURCE3 20 same as hn-n2-pe
hn-n2-s 49.1 108.17 SOURCE3 1 0.0000 0.0000
hn-n2-s2 48.3 115.80 SOURCE2 1 0.0000 0.0000
hn-n2-s4 46.3 111.21 SOURCE3 1 0.0000 0.0000
hn-n2-s6 48.4 112.59 SOURCE3 2 0.0000 0.0000
i -n2-n2 53.7 111.79 SOURCE3 1 0.0000 0.0000
i -n2-o 52.3 116.82 SOURCE3 1 0.0000 0.0000
i -n2-p2 72.3 113.26 SOURCE3 1 0.0000 0.0000
i -n2-s 56.3 116.85 SOURCE3 1 0.0000 0.0000
n -n2-n2 74.7 110.42 SOURCE3 1 0.0000 0.0000
n -n2-o 76.2 111.38 SOURCE3 1 0.0000 0.0000
n -n2-p2 85.2 117.30 SOURCE3 1 0.0000 0.0000
n -n2-s 69.6 115.74 SOURCE3 1 0.0000 0.0000
n2-n2-n1 79.0 180.00 dac: for azides
n2-n2-n2 78.2 109.49 SOURCE3 2 0.0000 0.0000
n2-n2-n3 76.6 108.88 SOURCE0 1
n2-n2-n4 65.8 106.45 SOURCE3 1 0.0000 0.0000
n2-n2-na 73.1 112.23 SOURCE0 1
n2-n2-nh 74.8 111.70 SOURCE3 5 0.2774 0.3475
n2-n2-no 67.7 105.97 SOURCE3 1 0.0000 0.0000
n2-n2-o 80.2 110.43 SOURCE0 1
n2-n2-oh 74.0 111.51 SOURCE3 1 0.0000 0.0000
n2-n2-os 74.7 108.38 SOURCE3 1 0.0000 0.0000
n2-n2-p2 90.1 109.15 SOURCE0 1
n2-n2-p3 81.7 113.05 SOURCE3 1 0.0000 0.0000
n2-n2-p4 81.4 118.77 SOURCE0 1
n2-n2-p5 89.8 110.46 SOURCE0 1
n2-n2-s 71.2 115.91 SOURCE0 1
n2-n2-s4 71.6 107.30 SOURCE0 1
n2-n2-s6 73.0 111.25 SOURCE0 1
n2-n2-sh 66.0 111.10 SOURCE3 1 0.0000 0.0000
n2-n2-ss 68.5 112.14 SOURCE3 1 0.0000 0.0000
n3-n2-n3 73.0 115.07 SOURCE0 1
n3-n2-o 76.9 114.00 SOURCE2 1 0.0000 0.0000
n3-n2-p2 86.7 115.34 SOURCE0 1
n3-n2-s 70.0 117.13 SOURCE0 1
n4-n2-n4 60.0 106.70 SOURCE0 1
n4-n2-o 64.9 112.20 SOURCE3 1 0.0000 0.0000
n4-n2-p2 79.5 113.07 SOURCE3 1 0.0000 0.0000
n4-n2-s 62.4 118.50 SOURCE3 1 0.0000 0.0000
na-n2-na 71.7 107.00 SOURCE0 1
na-n2-o 74.5 113.09 SOURCE3 1 0.0000 0.0000
na-n2-p2 83.9 119.16 SOURCE3 1 0.0000 0.0000
na-n2-s 68.3 118.26 SOURCE3 1 0.0000 0.0000
ne-n2-nh 74.7 111.38 SOURCE3 1 0.0000 0.0000
nf-n2-nh 74.7 111.38 SOURCE3 1 same as ne-n2-nh
ne-n2-o 80.0 110.31 SOURCE0 1
nf-n2-o 80.0 110.31 SOURCE0 1 same as ne-n2-o
ne-n2-s 71.0 116.22 SOURCE0 1
nf-n2-s 71.0 116.22 SOURCE0 1 same as ne-n2-s
nh-n2-nh 69.7 121.20 SOURCE0 1
nh-n2-o 76.2 112.96 SOURCE3 3 0.2935 0.3515
nh-n2-p2 84.9 118.83 SOURCE3 2 0.1024 0.1024
nh-n2-s 69.6 116.90 SOURCE3 2 0.2276 0.2276
no-n2-no 62.8 103.70 SOURCE0 1
no-n2-o 70.4 100.76 SOURCE3 1 0.0000 0.0000
no-n2-p2 81.3 111.95 SOURCE3 1 0.0000 0.0000
o -n2-o 81.0 115.37 SOURCE0 1
o -n2-oh 75.6 112.15 SOURCE2 2 1.4500 1.4500
o -n2-os 75.7 110.35 SOURCE3 2 0.0042 0.0042
o -n2-p2 88.7 116.08 SOURCE0 1
o -n2-p3 82.4 113.43 SOURCE3 1 0.0000 0.0000
o -n2-p4 85.2 110.61 SOURCE0 1
o -n2-p5 91.7 109.11 SOURCE0 1
o -n2-pe 85.2 134.56 SOURCE0 1
o -n2-pf 85.2 134.56 SOURCE0 1 same as o -n2-pe
o -n2-s 72.1 117.18 SOURCE0 1
o -n2-s4 72.1 108.91 SOURCE0 1
o -n2-s6 74.3 111.34 SOURCE0 1
o -n2-sh 65.6 114.98 SOURCE3 1 0.0000 0.0000
o -n2-ss 68.4 115.34 SOURCE3 1 0.0000 0.0000
oh-n2-oh 74.8 101.70 SOURCE0 1
oh-n2-p2 86.1 115.11 SOURCE3 1 0.0000 0.0000
oh-n2-s 69.5 116.08 SOURCE3 1 0.0000 0.0000
os-n2-os 71.3 110.29 SOURCE0 1
os-n2-p2 87.7 110.20 SOURCE3 1 0.0000 0.0000
os-n2-s 70.5 112.23 SOURCE3 1 0.0000 0.0000
p2-n2-p2 107.1 116.80 SOURCE0 1
p2-n2-p3 98.4 124.48 SOURCE3 1 0.0000 0.0000
p2-n2-p4 98.3 128.37 SOURCE0 1
p2-n2-p5 104.4 123.47 SOURCE0 1
p2-n2-s 85.9 117.84 SOURCE0 1
p2-n2-s4 86.3 112.10 SOURCE0 1
p2-n2-s6 86.9 115.70 SOURCE0 1
p2-n2-sh 80.4 118.45 SOURCE3 1 0.0000 0.0000
p2-n2-ss 82.0 120.43 SOURCE3 1 0.0000 0.0000
p3-n2-p3 96.0 120.40 SOURCE0 1
p3-n2-s 80.1 120.86 SOURCE3 1 0.0000 0.0000
p4-n2-s 77.8 131.84 SOURCE0 1
p5-n2-p5 105.8 120.60 SOURCE0 1
p5-n2-s 85.3 119.89 SOURCE0 1
pe-n2-s 88.6 115.73 SOURCE0 1
pf-n2-s 88.6 115.73 SOURCE0 1 same as pe-n2-s
s -n2-s 68.5 120.88 SOURCE0 1
s -n2-s4 69.2 113.00 SOURCE0 1
s -n2-s6 69.0 119.61 SOURCE0 1
s -n2-sh 63.6 122.05 SOURCE3 1 0.0000 0.0000
s -n2-ss 66.6 118.19 SOURCE3 1 0.0000 0.0000
s4-n2-s4 66.0 119.18 SOURCE0 1
s4-n2-s6 67.5 119.18 SOURCE0 1
s6-n2-s6 69.3 119.18 SOURCE0 1
sh-n2-sh 60.0 123.93 SOURCE0 1
sh-n2-ss 61.3 123.93 SOURCE0 1
ss-n2-ss 62.9 123.93 SOURCE0 1
br-n3-br 66.5 107.15 SOURCE3 1 0.0000 0.0000
br-n3-c3 62.7 106.93 SOURCE3 2 0.0000 0.0000
c -n3-c 63.1 127.17 SOURCE0 1
c1-n3-c1 64.1 123.34 SOURCE0 1
c1-n3-f 68.2 104.70 SOURCE2 1 0.0000 0.0000
c1-n3-hn 47.7 118.31 SOURCE0 1
c1-n3-o 70.0 116.63 SOURCE0 1
c2-n3-c2 66.2 124.68 SOURCE0 1
c2-n3-hn 49.1 119.38 SOURCE0 1
c3-n3-c3 64.0 110.90 SOURCE3 40 1.6285 2.3048
c3-n3-ca 16.9 116.39 SOURCE0 1
c3-n3-cl 58.1 107.23 SOURCE3 3 0.3463 0.3673
c3-n3-cy 61.2 120.16 SOURCE3 2 0.0000 0.0000
c3-n3-f 66.8 103.13 SOURCE3 2 0.0000 0.0000
c3-n3-hn 47.1 109.92 SOURCE3 120 1.5757 2.2590
c3-n3-i 57.0 108.48 SOURCE3 2 0.0000 0.0000
c3-n3-n 67.2 109.97 SOURCE3 2 0.0000 0.0000
c3-n3-n2 66.2 118.75 SOURCE2 2 2.6500 2.6500
c3-n3-n3 66.8 108.15 SOURCE3 15 1.0563 1.3999
c3-n3-n4 67.2 109.65 SOURCE3 3 0.1080 0.1146
c3-n3-nh 67.4 108.44 SOURCE3 1 0.0000 0.0000
c3-n3-no 66.0 111.27 SOURCE3 1 0.0000 0.0000
c3-n3-o 68.7 113.31 SOURCE3 5 8.7272 8.9081
c3-n3-oh 68.9 106.62 SOURCE3 4 0.1844 0.2167
c3-n3-os 68.2 105.73 SOURCE3 4 0.3563 0.3760
c3-n3-p3 75.8 121.93 SOURCE3 3 5.2806 5.6009
c3-n3-p5 78.7 119.35 SOURCE3 4 0.9279 0.9604
c3-n3-s 61.5 110.02 SOURCE3 1 0.0000 0.0000
c3-n3-s4 61.4 112.91 SOURCE3 3 0.8469 0.8983
c3-n3-s6 63.9 115.81 SOURCE3 3 0.5687 0.6032
c3-n3-sh 62.1 112.70 SOURCE3 1 0.0000 0.0000
c3-n3-ss 61.6 116.01 SOURCE3 3 1.1261 1.1944
cl-n3-cl 53.8 108.28 SOURCE3 1 0.0000 0.0000
cl-n3-hn 39.9 104.39 SOURCE3 2 0.0000 0.0000
cl-n3-n3 59.6 107.65 SOURCE3 1 0.0000 0.0000
cy-n3-cy 70.5 89.57 SOURCE3 2 0.2809 0.2809
cy-n3-hn 45.7 114.80 SOURCE3 2 0.0000 0.0000
f -n3-f 67.7 102.22 SOURCE2 4 0.6250 0.7562
f -n3-hn 50.8 99.80 SOURCE2 1 0.0000 0.0000
hn-n3-hn 41.3 107.13 SOURCE3 44 1.2683 1.9687
hn-n3-i 35.4 109.98 SOURCE3 2 0.0000 0.0000
hn-n3-n 51.0 106.57 SOURCE3 6 1.0152 1.0767
hn-n3-n2 51.4 115.94 SOURCE0 1
hn-n3-n3 50.2 103.98 SOURCE3 18 1.2193 1.8593
hn-n3-n4 50.9 106.40 SOURCE3 5 0.5735 0.5863
hn-n3-na 50.3 107.89 SOURCE0 1
hn-n3-nh 50.4 107.39 SOURCE3 11 1.2116 1.6294
hn-n3-no 50.3 104.78 SOURCE3 3 1.0489 1.1126
hn-n3-o 53.1 113.32 SOURCE3 3 4.1430 4.3945
hn-n3-oh 53.1 101.11 SOURCE3 4 0.9921 0.9921
hn-n3-os 51.7 100.92 SOURCE3 6 0.6490 0.7295
hn-n3-p2 54.2 120.26 SOURCE0 1
hn-n3-p3 52.9 116.89 SOURCE3 9 3.4043 3.8816
hn-n3-p4 55.0 113.05 SOURCE3 2 0.0000 0.0000
hn-n3-p5 56.0 113.68 SOURCE3 6 1.9887 2.1781
hn-n3-s 41.5 109.47 SOURCE0 1
hn-n3-s4 42.5 108.93 SOURCE3 7 1.5575 1.7819
hn-n3-s6 45.4 112.52 SOURCE3 9 3.3273 3.7049
hn-n3-sh 43.1 108.67 SOURCE3 3 2.3593 2.5025
hn-n3-ss 43.4 109.85 SOURCE3 5 1.8572 2.3215
i -n3-i 60.0 111.27 SOURCE3 1 0.0000 0.0000
n -n3-n 70.3 110.55 SOURCE3 1 0.0000 0.0000
n2-n3-n2 71.8 118.73 SOURCE0 1
n2-n3-o 74.1 114.91 SOURCE0 1
n3-n3-n3 69.6 105.71 SOURCE3 3 0.3357 0.3561
n4-n3-n4 69.0 113.48 SOURCE3 1 0.0000 0.0000
n4-n3-nh 70.9 107.14 SOURCE0 1
na-n3-na 69.2 112.00 SOURCE0 1
nh-n3-nh 70.8 107.15 SOURCE3 1 0.0000 0.0000
no-n3-no 67.0 115.26 SOURCE3 1 0.0000 0.0000
o -n3-o 71.9 126.14 SOURCE0 1
o -n3-p2 84.3 117.02 SOURCE0 1
o -n3-p4 83.4 116.65 SOURCE0 1
o -n3-s 62.0 119.81 SOURCE0 1
o -n3-s4 64.6 114.09 SOURCE0 1
o -n3-s6 68.8 113.80 SOURCE0 1
oh-n3-oh 72.8 107.18 SOURCE3 1 0.0000 0.0000
os-n3-os 70.8 106.52 SOURCE3 1 0.0000 0.0000
p2-n3-p2 97.5 130.13 SOURCE0 1
p3-n3-p3 98.6 118.74 SOURCE3 3 3.1825 3.3755
p4-n3-p4 101.5 116.35 SOURCE0 1
p5-n3-p5 102.2 119.42 SOURCE3 1 0.0000 0.0000
s -n3-s 56.5 131.36 SOURCE3 1 0.0000 0.0000
s4-n3-s4 60.1 120.02 SOURCE3 1 0.0000 0.0000
s4-n3-s6 62.0 120.95 SOURCE0 1
s6-n3-s6 63.3 126.13 SOURCE3 1 0.0000 0.0000
sh-n3-sh 61.2 118.63 SOURCE3 1 0.0000 0.0000
sh-n3-ss 61.3 119.67 SOURCE0 1
ss-n3-ss 61.6 119.57 SOURCE3 1 0.0000 0.0000
br-n4-br 65.1 114.82 SOURCE3 1 0.0000 0.0000
br-n4-hn 41.4 108.44 SOURCE3 7 0.5572 0.5630
c -n4-c 61.5 108.61 SOURCE3 1 0.0000 0.0000
c -n4-hn 44.7 110.86 SOURCE3 10 0.9869 1.0073
c1-n4-c1 65.5 113.87 SOURCE3 1 0.0000 0.0000
c1-n4-hn 48.6 110.19 SOURCE3 7 1.0735 1.0847
c2-n4-c2 63.0 112.58 SOURCE3 1 0.0000 0.0000
c2-n4-h4 11.3 112.46 SOURCE0 1
c2-n4-hn 46.4 111.36 SOURCE3 13 1.1254 1.2672
c3-n4-c3 62.8 110.64 SOURCE3 13 1.0808 1.3060
c3-n4-ca 63.0 112.41 SOURCE3 2 0.0000 0.0000
c3-n4-cl 57.9 108.04 SOURCE3 3 0.0000 0.0000
c3-n4-hn 46.2 110.11 SOURCE3 100 1.0473 1.3136
c3-n4-n3 66.7 108.72 SOURCE3 2 0.0000 0.0000
c3-n4-n4 63.7 114.07 SOURCE3 4 0.0000 0.0000
c3-n4-nh 64.8 111.73 SOURCE3 1 0.0000 0.0000
c3-n4-no 65.2 109.08 SOURCE3 1 0.0000 0.0000
c3-n4-o 67.3 111.66 SOURCE3 1 0.0000 0.0000
c3-n4-oh 65.9 113.73 SOURCE3 1 0.0000 0.0000
c3-n4-os 67.4 107.42 SOURCE3 3 3.3865 3.5920
c3-n4-p2 71.9 112.52 SOURCE3 1 0.0000 0.0000
c3-n4-p3 74.4 110.73 SOURCE3 3 1.9878 2.1084
c3-n4-p5 75.1 113.22 SOURCE3 3 0.3791 0.4021
c3-n4-s 59.2 113.55 SOURCE3 1 0.0000 0.0000
c3-n4-s4 57.2 108.23 SOURCE3 3 0.3955 0.4195
c3-n4-s6 57.7 111.56 SOURCE3 3 1.7773 1.8851
c3-n4-sh 59.1 115.81 SOURCE3 1 0.0000 0.0000
c3-n4-ss 59.7 113.68 SOURCE3 3 1.0752 1.1405
ca-n4-ca 63.2 114.48 SOURCE3 1 0.0000 0.0000
ca-n4-hn 47.5 108.52 SOURCE3 5 0.9354 1.1693
cl-n4-cl 52.7 114.91 SOURCE3 1 0.0000 0.0000
cl-n4-hn 39.5 108.87 SOURCE3 7 0.7640 0.7719
f -n4-f 70.5 109.05 SOURCE3 1 0.0000 0.0000
f -n4-hn 51.7 108.39 SOURCE3 4 0.0000 0.0000
hn-n4-hn 40.5 108.11 SOURCE3 208 1.1062 1.4126
hn-n4-i 36.4 108.72 SOURCE3 7 1.2587 1.2717
hn-n4-n 49.6 109.08 SOURCE3 13 1.3969 1.6047
hn-n4-n2 42.3 109.68 SOURCE3 19 0.4842 0.6266
hn-n4-n3 49.9 110.40 SOURCE3 11 0.6778 0.7307
hn-n4-n4 48.1 108.66 SOURCE3 18 1.2886 1.2967
hn-n4-na 49.4 109.38 SOURCE3 25 0.9072 1.0758
hn-n4-nh 48.4 109.92 SOURCE3 12 0.5359 0.7304
hn-n4-no 49.2 104.38 SOURCE3 2 0.0000 0.0000
hn-n4-o 52.1 109.26 SOURCE3 6 1.9991 2.1203
hn-n4-oh 51.1 108.09 SOURCE3 6 1.5771 1.6728
hn-n4-os 50.2 109.39 SOURCE3 10 1.1420 1.4403
hn-n4-p2 47.7 110.50 SOURCE3 25 1.0144 1.0664
hn-n4-p3 49.7 109.89 SOURCE3 10 2.2397 2.3870
hn-n4-p4 47.7 111.33 SOURCE3 3 0.0000 0.0000
hn-n4-p5 51.3 110.00 SOURCE3 10 0.8162 1.0282
hn-n4-py 47.4 117.89 SOURCE3 8 0.0000 0.0000
hn-n4-s 41.1 106.89 SOURCE3 6 1.0159 1.0775
hn-n4-s4 37.1 110.10 SOURCE3 6 0.7986 0.8471
hn-n4-s6 38.6 108.94 SOURCE3 10 0.5598 0.5715
hn-n4-sh 41.3 108.56 SOURCE3 6 0.8047 0.8535
hn-n4-ss 41.1 109.17 SOURCE3 10 0.6521 0.8455
i -n4-i 59.0 118.49 SOURCE3 1 0.0000 0.0000
n -n4-n 66.7 118.62 SOURCE3 1 0.0000 0.0000
n2-n4-n2 59.4 108.64 SOURCE3 1 0.0000 0.0000
n3-n4-n3 69.8 111.07 SOURCE3 1 0.0000 0.0000
n4-n4-n4 65.2 115.49 SOURCE3 1 0.0000 0.0000
na-n4-na 66.3 119.60 SOURCE3 1 0.0000 0.0000
nh-n4-nh 67.8 109.38 SOURCE3 1 0.0000 0.0000
o -n4-o 70.3 120.97 SOURCE3 1 0.0000 0.0000
oh-n4-oh 72.2 108.19 SOURCE3 1 0.0000 0.0000
os-n4-os 72.5 104.40 SOURCE3 1 0.0000 0.0000
p2-n4-p2 89.6 113.91 SOURCE3 2 0.0000 0.0000
p3-n4-p3 89.7 121.38 SOURCE3 1 0.0000 0.0000
p5-n4-p5 98.1 107.02 SOURCE3 1 0.0000 0.0000
py-n4-py 116.9 69.79 SOURCE3 2 0.0000 0.0000
s -n4-s 56.7 124.55 SOURCE3 1 0.0000 0.0000
s4-n4-s4 54.8 115.43 SOURCE0 1
s6-n4-s6 57.9 109.51 SOURCE3 1 0.0000 0.0000
sh-n4-sh 60.4 112.59 SOURCE3 1 0.0000 0.0000
ss-n4-ss 61.3 109.20 SOURCE3 1 0.0000 0.0000
br-na-br 60.6 123.00 SOURCE0 1
br-na-c2 63.6 100.48 SOURCE3 2 1.0536 1.0536
br-na-ca 57.1 124.81 SOURCE0 1
br-na-cc 57.2 124.62 SOURCE3 3 0.5042 0.5348
br-na-cd 57.2 124.62 SOURCE3 3 same as br-na-cc
br-na-nc 59.9 119.42 SOURCE3 4 1.3872 1.6703
br-na-nd 59.9 119.42 SOURCE3 4 same as br-na-nc
br-na-os 63.9 104.99 SOURCE3 1 0.0000 0.0000
br-na-p2 75.9 121.01 SOURCE0 1
br-na-pc 76.4 120.26 SOURCE3 3 2.0229 2.1456
br-na-pd 76.4 120.26 SOURCE3 3 same as br-na-pc
br-na-ss 62.5 112.28 SOURCE3 1 0.0000 0.0000
c -na-c 64.7 126.40 SOURCE0 1
c -na-c2 64.3 125.09 SOURCE0 1
c -na-c3 64.7 117.60 SOURCE0 1
c -na-ca 65.3 125.20 SOURCE0 1
c -na-hn 48.8 118.00 SOURCE0 1
c -na-n 66.3 124.66 SOURCE0 1
c1-na-c1 67.2 117.20 SOURCE0 1
c1-na-c2 64.3 125.20 SOURCE0 1
c1-na-ca 66.5 120.57 SOURCE0 1
c1-na-cc 65.8 121.35 SOURCE3 6 0.6144 0.6517
c1-na-cd 65.8 121.35 SOURCE3 6 0.6144 0.6517
c1-na-nc 68.3 120.24 SOURCE3 4 1.3854 1.6849
c1-na-nd 68.3 120.24 SOURCE3 4 same as c1-na-nc
c1-na-os 70.2 106.96 SOURCE3 2 0.0000 0.0000
c1-na-p2 76.5 122.25 SOURCE0 1
c1-na-pc 77.3 121.48 SOURCE3 3 2.0441 2.1681
c1-na-pd 77.3 121.48 SOURCE3 3 same as c1-na-pc
c1-na-ss 61.9 118.30 SOURCE3 1 0.0000 0.0000
c2-na-c2 67.8 110.37 SOURCE3 6 0.4285 0.5121
c2-na-c3 64.2 117.20 SOURCE3 2 0.0000 0.0000
c2-na-ca 66.2 119.26 SOURCE3 2 5.6375 5.6375
c2-na-cc 64.0 125.75 SOURCE3 10 1.1039 1.5856
c2-na-cd 64.0 125.75 SOURCE3 10 1.1039 1.5856
c2-na-cl 58.8 101.01 SOURCE3 2 1.5799 1.5799
c2-na-f 68.6 103.11 SOURCE3 1 0.0000 0.0000
c2-na-hn 47.6 119.28 SOURCE3 14 6.5120 6.6027
c2-na-i 59.0 106.74 SOURCE3 1 0.0000 0.0000
c2-na-n 65.6 124.70 SOURCE0 1
c2-na-n2 65.0 125.00 SOURCE0 1
c2-na-n3 64.6 124.80 SOURCE0 1
c2-na-n4 65.2 121.32 SOURCE0 1
c2-na-na 65.1 124.60 SOURCE0 1
c2-na-nc 67.6 119.95 SOURCE3 4 1.8044 1.8457
c2-na-nd 67.6 119.95 SOURCE3 4 same as c2-na-nc
c2-na-nh 65.0 124.98 SOURCE0 1
c2-na-no 64.3 124.20 SOURCE0 1
c2-na-o 68.2 125.90 SOURCE0 1
c2-na-oh 65.8 123.90 SOURCE0 1
c2-na-os 68.5 110.33 SOURCE3 4 2.7760 3.2172
c2-na-p2 76.2 122.14 SOURCE0 1
c2-na-p3 74.6 126.10 SOURCE0 1
c2-na-p4 81.6 125.00 SOURCE0 1
c2-na-p5 76.4 125.10 SOURCE0 1
c2-na-pc 77.0 121.56 SOURCE3 3 1.5323 1.6252
c2-na-pd 77.0 121.56 SOURCE3 3 same as c2-na-pc
c2-na-s 58.9 125.80 SOURCE0 1
c2-na-s4 58.4 124.90 SOURCE0 1
c2-na-s6 60.2 124.40 SOURCE0 1
c2-na-sh 60.2 125.10 SOURCE0 1
c2-na-ss 62.3 115.53 SOURCE3 5 1.1554 1.4036
c3-na-c3 60.7 125.59 SOURCE3 1 0.0000 0.0000
c3-na-ca 63.1 124.36 SOURCE3 5 4.0243 4.2557
c3-na-cc 62.6 125.09 SOURCE3 18 1.1830 1.2138
c3-na-cd 62.6 125.09 SOURCE3 18 1.1830 1.2138
c3-na-n2 68.7 106.67 SOURCE3 2 0.0000 0.0000
c3-na-nc 65.7 120.46 SOURCE3 8 1.7737 2.1625
c3-na-nd 65.7 120.46 SOURCE3 8 1.7737 2.1625
c3-na-os 68.9 104.39 SOURCE3 3 1.1329 1.2017
c3-na-p2 75.0 123.12 SOURCE0 1
c3-na-pc 75.9 122.11 SOURCE3 3 2.6874 2.8504
c3-na-pd 75.9 122.11 SOURCE3 3 same as c3-na-pc
c3-na-sh 63.4 110.28 SOURCE0 1
c3-na-ss 62.9 110.87 SOURCE3 3 0.7788 0.8260
ca-na-ca 67.1 119.80 SOURCE2 1 0.0000 0.0000
ca-na-cc 68.5 113.15 SOURCE3 18 9.7983 9.8644
ca-na-cd 68.5 113.15 SOURCE3 18 9.7983 9.8644
ca-na-cl 53.2 124.79 SOURCE0 1
ca-na-f 65.5 116.40 SOURCE0 1
ca-na-hn 48.2 122.77 SOURCE3 13 5.8799 7.1074
ca-na-i 55.2 121.62 SOURCE0 1
ca-na-n 67.3 122.00 SOURCE0 1
ca-na-n2 66.9 121.23 SOURCE0 1
ca-na-n4 66.4 120.19 SOURCE0 1
ca-na-na 66.3 123.76 SOURCE0 1
ca-na-nc 69.3 117.85 SOURCE3 6 3.3298 3.6536
ca-na-nd 69.3 117.85 SOURCE3 6 same as ca-na-nc
ca-na-nh 67.7 118.59 SOURCE0 1
ca-na-o 70.9 120.68 SOURCE3 4 0.1702 0.1702
ca-na-oh 66.7 124.08 SOURCE0 1
ca-na-os 69.7 109.46 SOURCE3 1 0.0000 0.0000
ca-na-p2 75.5 125.85 SOURCE0 1
ca-na-p3 75.5 124.38 SOURCE0 1
ca-na-p4 82.4 124.97 SOURCE0 1
ca-na-p5 77.5 123.30 SOURCE0 1
ca-na-pc 77.3 122.13 SOURCE3 3 2.1112 2.2393
ca-na-pd 77.3 122.13 SOURCE3 3 same as ca-na-pc
ca-na-py 72.6 140.88 SOURCE3 2 0.0000 0.0000
ca-na-s 59.3 125.64 SOURCE0 1
ca-na-s4 60.6 117.23 SOURCE0 1
ca-na-s6 61.6 120.69 SOURCE0 1
ca-na-sh 60.5 125.44 SOURCE0 1
ca-na-ss 62.4 116.60 SOURCE0 1
cc-na-cc 68.9 109.90 SOURCE3 109 1.2152 1.5547
cd-na-cd 68.9 109.90 SOURCE3 109 1.2152 1.5547
cc-na-cd 63.9 128.01 SOURCE3 1 0.0000 0.0000
cc-na-cl 53.1 124.61 SOURCE3 3 0.4910 0.5208
cd-na-cl 53.1 124.61 SOURCE3 3 same as cc-na-cl
cc-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081
cd-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081
cc-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689
cd-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689
cc-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821
cd-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821
cc-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010
cd-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010
cc-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350
cd-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350
cc-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394
cd-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394
cc-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088
cd-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088
cc-na-nc 70.2 113.02 SOURCE3 38 1.6684 2.2867
cd-na-nd 70.2 113.02 SOURCE3 38 1.6684 2.2867
cc-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010
cd-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010
cc-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521
cd-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521
cc-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124
cd-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124
cc-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570
cd-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570
cc-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093
cd-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093
cc-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993
cd-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993
cc-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998
cd-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998
cc-na-p4 81.1 127.73 SOURCE3 7 3.1941 3.6077
cd-na-p4 81.1 127.73 SOURCE3 7 same as cc-na-p4
cc-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225
cd-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225
cc-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880
cd-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880
cc-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589
cd-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589
cc-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634
cd-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634
cc-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424
cd-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424
cc-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538
cd-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538
cl-na-cl 48.7 122.80 SOURCE0 1
cl-na-nc 55.7 119.36 SOURCE3 4 1.4294 1.7128
cl-na-nd 55.7 119.36 SOURCE3 4 same as cl-na-nc
cl-na-os 58.6 106.58 SOURCE3 1 0.0000 0.0000
cl-na-p2 68.7 121.29 SOURCE0 1
cl-na-pc 69.2 120.51 SOURCE3 3 2.0728 2.1985
cl-na-pd 69.2 120.51 SOURCE3 3 same as cl-na-pc
cl-na-ss 56.7 111.91 SOURCE3 1 0.0000 0.0000
f -na-f 62.2 120.20 SOURCE0 1
f -na-nc 66.6 118.05 SOURCE3 4 1.5336 1.7931
f -na-nd 66.6 118.05 SOURCE3 4 same as f -na-nc
f -na-os 69.2 103.86 SOURCE3 1 0.0000 0.0000
f -na-p2 75.5 119.95 SOURCE0 1
f -na-pc 76.4 119.10 SOURCE3 3 2.2596 2.3967
f -na-pd 76.4 119.10 SOURCE3 3 same as f -na-pc
f -na-ss 63.3 108.01 SOURCE3 1 0.0000 0.0000
hn-na-hn 39.8 116.80 SOURCE0 1
hn-na-nc 50.0 119.61 SOURCE3 16 1.4674 1.8079
hn-na-nd 50.0 119.61 SOURCE3 16 1.4674 1.8079
hn-na-os 51.4 101.41 SOURCE3 7 2.1205 3.0814
hn-na-p2 51.0 122.52 SOURCE0 1
hn-na-pc 51.8 121.48 SOURCE3 3 2.7676 2.9355
hn-na-pd 51.8 121.48 SOURCE3 3 same as hn-na-pc
hn-na-ss 42.2 113.95 SOURCE3 1 0.0000 0.0000
i -na-i 58.3 124.20 SOURCE0 1
i -na-nc 56.9 120.03 SOURCE3 4 1.6724 2.0032
i -na-nd 56.9 120.03 SOURCE3 4 same as i -na-nc
i -na-os 59.9 109.91 SOURCE3 1 0.0000 0.0000
i -na-p2 73.4 122.28 SOURCE0 1
i -na-pc 73.8 121.40 SOURCE3 3 2.3347 2.4763
i -na-pd 73.8 121.40 SOURCE3 3 same as i -na-pc
i -na-ss 59.0 118.40 SOURCE3 1 0.0000 0.0000
n -na-n 67.8 123.80 SOURCE0 1
n -na-nc 69.6 119.85 SOURCE3 4 1.3529 1.6156
n -na-nd 69.6 119.85 SOURCE3 4 same as n -na-nc
n -na-os 72.3 104.71 SOURCE3 1 0.0000 0.0000
n -na-p2 78.5 121.35 SOURCE0 1
n -na-pc 79.3 120.64 SOURCE3 3 1.9015 2.0168
n -na-pd 79.3 120.64 SOURCE3 3 same as n -na-pc
n -na-ss 63.8 116.10 SOURCE3 1 0.0000 0.0000
n2-na-n2 68.6 116.71 SOURCE0 1
n2-na-nc 68.9 119.96 SOURCE3 4 3.7508 4.5041
n2-na-nd 68.9 119.96 SOURCE3 4 same as n2-na-nc
n2-na-os 69.6 111.53 SOURCE3 1 0.0000 0.0000
n2-na-p2 77.1 124.88 SOURCE0 1
n2-na-pc 78.2 123.18 SOURCE3 3 4.5205 4.7947
n2-na-pd 78.2 123.18 SOURCE3 3 same as n2-na-pc
n2-na-ss 61.4 124.64 SOURCE3 1 0.0000 0.0000
n3-na-n3 65.8 124.00 SOURCE0 1
n4-na-n4 68.6 111.70 SOURCE0 1
n4-na-nc 69.1 116.44 SOURCE3 4 3.4363 3.6604
n4-na-nd 69.1 116.44 SOURCE3 4 same as n4-na-nc
n4-na-os 71.6 102.97 SOURCE3 1 0.0000 0.0000
n4-na-p2 77.0 123.56 SOURCE0 1
n4-na-pc 78.1 121.98 SOURCE3 3 4.2317 4.4884
n4-na-pd 78.1 121.98 SOURCE3 3 same as n4-na-pc
na-na-na 66.8 123.60 SOURCE0 1
na-na-nc 69.1 119.64 SOURCE3 4 1.4391 1.6920
na-na-nd 69.1 119.64 SOURCE3 4 same as na-na-nc
na-na-os 70.2 109.47 SOURCE3 1 0.0000 0.0000
na-na-p2 78.1 121.72 SOURCE0 1
na-na-pc 78.9 120.91 SOURCE3 3 2.1716 2.3033
na-na-pd 78.9 120.91 SOURCE3 3 same as na-na-pc
na-na-ss 63.5 116.50 SOURCE3 1 0.0000 0.0000
nc-na-nc 71.2 117.08 SOURCE3 31 1.3370 1.8121
nd-na-nd 71.2 117.08 SOURCE3 31 1.3370 1.8121
nc-na-nh 68.8 120.55 SOURCE3 8 0.9372 1.1436
nd-na-nh 68.8 120.55 SOURCE3 8 same as nc-na-nh
nc-na-no 68.2 119.15 SOURCE3 4 1.3563 1.6049
nd-na-no 68.2 119.15 SOURCE3 4 same as nc-na-no
nc-na-o 72.0 122.79 SOURCE3 6 0.9658 1.3154
nd-na-o 72.0 122.79 SOURCE3 6 same as nc-na-o
nc-na-oh 69.7 119.22 SOURCE3 4 1.4515 1.7201
nd-na-oh 69.7 119.22 SOURCE3 4 same as nc-na-oh
nc-na-os 68.3 119.65 SOURCE3 4 1.2975 1.5019
nd-na-os 68.3 119.65 SOURCE3 4 same as nc-na-os
nc-na-p2 79.2 119.99 SOURCE3 4 3.1175 3.6009
nd-na-p2 79.2 119.99 SOURCE3 4 same as nc-na-p2
nc-na-p3 78.7 120.07 SOURCE3 4 3.2166 3.7188
nd-na-p3 78.7 120.07 SOURCE3 4 same as nc-na-p3
nc-na-p4 86.2 119.77 SOURCE3 3 0.3532 0.3747
nd-na-p4 86.2 119.77 SOURCE3 3 same as nc-na-p4
nc-na-p5 80.8 118.95 SOURCE3 4 2.8603 3.1194
nd-na-p5 80.8 118.95 SOURCE3 4 same as nc-na-p5
nc-na-pc 80.3 118.66 SOURCE3 27 1.2284 1.5082
nd-na-pd 80.3 118.66 SOURCE3 27 same as nc-na-pc
nc-na-s 61.6 122.26 SOURCE3 4 0.7754 0.9173
nd-na-s 61.6 122.26 SOURCE3 4 same as nc-na-s
nc-na-s4 61.5 119.20 SOURCE3 4 1.9615 2.3841
nd-na-s4 61.5 119.20 SOURCE3 4 same as nc-na-s4
nc-na-s6 63.4 119.24 SOURCE3 4 1.8561 2.2262
nd-na-s6 63.4 119.24 SOURCE3 4 same as nc-na-s6
nc-na-sh 63.3 120.50 SOURCE3 4 1.2479 1.5016
nd-na-sh 63.3 120.50 SOURCE3 4 same as nc-na-sh
nc-na-ss 62.9 120.50 SOURCE3 4 1.2895 1.5615
nd-na-ss 62.9 120.50 SOURCE3 4 same as nc-na-ss
nh-na-nh 66.8 123.60 SOURCE0 1
nh-na-os 69.6 111.37 SOURCE3 1 0.0000 0.0000
nh-na-p2 78.3 120.86 SOURCE0 1
nh-na-pc 79.1 120.38 SOURCE3 6 1.2708 1.3513
nh-na-pd 79.1 120.38 SOURCE3 6 same as nh-na-pc
nh-na-ss 64.7 112.35 SOURCE3 2 5.2951 5.2951
no-na-no 65.2 122.80 SOURCE0 1
no-na-os 70.3 106.55 SOURCE3 1 0.0000 0.0000
no-na-pc 78.6 120.11 SOURCE3 3 1.9631 2.0821
no-na-pd 78.6 120.11 SOURCE3 3 same as no-na-pc
no-na-ss 63.5 114.95 SOURCE3 1 0.0000 0.0000
o -na-o 74.0 126.20 SOURCE0 1
o -na-os 70.8 118.39 SOURCE3 1 0.0000 0.0000
o -na-p2 79.5 122.80 SOURCE0 1
o -na-pc 80.4 122.34 SOURCE3 3 1.2169 1.2908
o -na-pd 80.4 122.34 SOURCE3 3 same as o -na-pc
oh-na-oh 68.1 122.20 SOURCE0 1
oh-na-p2 78.9 120.76 SOURCE0 1
oh-na-pc 79.7 119.99 SOURCE3 3 2.0491 2.1734
oh-na-pd 79.7 119.99 SOURCE3 3 same as oh-na-pc
oh-na-ss 64.9 113.04 SOURCE3 1 0.0000 0.0000
os-na-os 71.3 104.45 SOURCE3 2 0.0983 0.0983
os-na-p2 79.2 117.86 SOURCE3 1 0.0000 0.0000
os-na-p3 83.6 104.70 SOURCE3 1 0.0000 0.0000
os-na-p5 82.6 111.41 SOURCE3 1 0.0000 0.0000
os-na-pc 79.1 119.91 SOURCE3 3 1.7915 1.9002
os-na-pd 79.1 119.91 SOURCE3 3 same as os-na-pc
os-na-s4 64.8 105.88 SOURCE3 2 0.0000 0.0000
os-na-s6 64.8 112.00 SOURCE3 2 0.0000 0.0000
os-na-ss 65.3 109.64 SOURCE3 3 3.9028 4.1395
p2-na-p2 96.6 120.91 SOURCE0 1
p2-na-p3 94.7 124.80 SOURCE0 1
p2-na-p5 96.3 123.99 SOURCE0 1
p2-na-pc 97.2 120.72 SOURCE3 3 0.2270 0.2407
p2-na-pd 97.2 120.72 SOURCE3 3 same as p2-na-pc
p2-na-s 75.7 121.85 SOURCE0 1
p2-na-s4 74.9 122.47 SOURCE0 1
p2-na-s6 76.3 122.50 SOURCE0 1
p2-na-sh 76.7 121.75 SOURCE0 1
p2-na-ss 76.4 121.88 SOURCE0 1
p3-na-p3 93.7 126.60 SOURCE0 1
p3-na-pc 95.8 123.32 SOURCE3 3 3.9391 4.1781
p3-na-pd 95.8 123.32 SOURCE3 3 same as p3-na-pc
p5-na-p5 97.1 124.60 SOURCE0 1
p5-na-pc 97.3 122.69 SOURCE3 3 3.4637 3.6738
p5-na-pd 97.3 122.69 SOURCE3 3 same as p5-na-pc
p5-na-ss 78.2 118.52 SOURCE3 1 0.0000 0.0000
pc-na-pc 97.6 120.78 SOURCE3 27 1.2682 1.6457
pd-na-pd 97.6 120.78 SOURCE3 27 same as pc-na-pc
pc-na-s 76.2 121.47 SOURCE3 3 1.0058 1.0668
pd-na-s 76.2 121.47 SOURCE3 3 same as pc-na-s
pc-na-s4 75.5 121.51 SOURCE3 3 2.5684 2.7242
pd-na-s4 75.5 121.51 SOURCE3 3 same as pc-na-s4
pc-na-s6 77.0 121.55 SOURCE3 3 2.5517 2.7065
pd-na-s6 77.0 121.55 SOURCE3 3 same as pc-na-s6
pc-na-sh 77.3 121.08 SOURCE3 3 1.7859 1.8942
pd-na-sh 77.3 121.08 SOURCE3 3 same as pc-na-sh
pc-na-ss 77.0 121.20 SOURCE3 3 1.8191 1.9295
pd-na-ss 77.0 121.20 SOURCE3 3 same as pc-na-ss
py-na-py 122.7 78.25 SOURCE3 1 0.0000 0.0000
s -na-s 58.5 126.00 SOURCE0 1
s -na-ss 62.5 112.49 SOURCE3 1 0.0000 0.0000
s4-na-s4 58.1 124.20 SOURCE0 1
s4-na-s6 62.0 112.86 SOURCE0 1
s4-na-ss 62.2 111.92 SOURCE3 1 0.0000 0.0000
s6-na-s6 60.5 123.20 SOURCE0 1
s6-na-ss 61.4 119.10 SOURCE3 1 0.0000 0.0000
sh-na-sh 60.4 124.60 SOURCE0 1
sh-na-ss 61.6 118.79 SOURCE3 1 0.0000 0.0000
ss-na-ss 62.9 113.24 SOURCE3 2 6.6084 6.6084
sy-na-sy 60.5 123.20 SOURCE0 1
ca-nb-ca 68.6 115.86 SOURCE3 46 0.9817 1.1645
ca-nb-cp 68.0 117.04 SOURCE3 2 0.0000 0.0000
ca-nb-cq 68.0 117.04 SOURCE3 2 0.0000 0.0000
ca-nb-nb 69.4 118.89 SOURCE3 10 0.4394 0.6031
nb-nb-nb 70.4 121.04 SOURCE3 1 0.0000 0.0000
c -nc-ca 66.6 120.66 SOURCE0 1
c -nd-ca 66.6 120.66 SOURCE0 1 same as c -nc-ca
c -nc-cd 67.0 119.25 SOURCE3 2 1.4095 1.4095
c -nd-cc 67.0 119.25 SOURCE3 2 same as c -nc-cd
c3-nc-cd 67.6 109.51 SOURCE3 9 5.0602 5.4142
c3-nd-cc 67.6 109.51 SOURCE3 9 same as c3-nc-cd
ca-nc-ca 70.7 109.95 SOURCE0 1
ca-nd-ca 70.7 109.95 SOURCE0 1 same as ca-nc-ca
ca-nc-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835
ca-nd-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835 added by eajfpeter
ca-nc-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835
ca-nd-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835 added by eajfpeter
ca-nc-n 73.8 104.69 SOURCE0 1
ca-nd-n 73.8 104.69 SOURCE0 1 same as ca-nc-n
ca-nc-na 74.1 104.16 SOURCE0 1
ca-nd-na 74.1 104.16 SOURCE0 1 same as ca-nc-na
ca-nc-os 73.1 104.34 SOURCE3 1 0.0000 0.0000
ca-nd-os 73.1 104.34 SOURCE3 1 same as ca-nc-os
ca-nc-ss 67.8 116.29 SOURCE0 1
ca-nd-ss 67.8 116.29 SOURCE0 1 same as ca-nc-ss
cc-nc-cc 68.6 110.19 SOURCE3 1 0.0000 0.0000
cd-nd-cd 68.6 110.19 SOURCE3 1 same as cc-nc-cc
cc-nc-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053
cc-nd-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053
cc-nc-na 73.4 102.97 SOURCE3 1 0.0000 0.0000
cd-nd-na 73.4 102.97 SOURCE3 1 same as cc-nc-na
cc-nc-nd 72.5 107.94 SOURCE3 6 1.2473 1.4052
cd-nd-nc 72.5 107.94 SOURCE3 6 1.2473 1.4052
cd-nc-n 74.0 104.15 SOURCE3 4 1.8118 2.1512
cc-nd-n 74.0 104.15 SOURCE3 4 same as cd-nc-n
cd-nc-na 74.2 103.73 SOURCE3 122 1.9430 2.3292
cc-nd-na 74.2 103.73 SOURCE3 122 1.9430 2.3292
cd-nc-nc 71.4 109.51 SOURCE3 15 3.8384 5.1636
cc-nd-nd 71.4 109.51 SOURCE3 15 3.8384 5.1636
cd-nc-os 72.2 106.99 SOURCE3 10 4.4186 4.6698
cc-nd-os 72.2 106.99 SOURCE3 10 4.4186 4.6698
cd-nc-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311
cc-nd-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311
na-nc-nd 76.0 105.47 SOURCE3 6 0.4926 0.6349
na-nd-nc 76.0 105.47 SOURCE3 6 0.4926 0.6349
nd-nc-os 74.4 107.22 SOURCE3 3 0.4201 0.4707
nc-nd-os 74.4 107.22 SOURCE3 3 same as nd-nc-os
nc-nd-nd 73.2 111.15 SOURCE3 3 0.4213 0.4528
nc-nc-nd 73.2 111.15 SOURCE3 3 same as nc-nd-nd
c -ne-c2 67.4 118.53 SOURCE3 3 3.0224 3.2058
c -nf-c2 67.4 118.53 SOURCE3 3 same as c -ne-c2
c1-ne-ca 62.9 137.74 SOURCE3 1 0.0000 0.0000
c1-nf-ca 62.9 137.74 SOURCE3 1 same as c1-ne-ca
c1-ne-cg 64.4 140.00 SOURCE2 1 0.0000 0.0000
c1-nf-ch 64.4 140.00 SOURCE2 1 same as c1-ne-cg
c2-ne-ca 66.7 118.67 SOURCE3 2 0.7082 0.7082
c2-nf-ca 66.7 118.67 SOURCE3 2 same as c2-ne-ca
c2-ne-ce 67.3 118.17 SOURCE3 3 1.1667 1.2374
c2-nf-cf 67.3 118.17 SOURCE3 3 same as c2-ne-ce
c2-ne-n2 74.6 113.31 SOURCE0 1
c2-nf-n2 74.6 113.31 SOURCE0 1 same as c2-ne-n2
c2-ne-ne 69.2 110.86 SOURCE3 7 3.2451 4.5874
c2-nf-nf 69.2 110.86 SOURCE3 7 same as c2-ne-ne
c2-ne-p2 80.8 134.03 SOURCE0 1
c2-nf-p2 80.8 134.03 SOURCE0 1 same as c2-ne-p2
c2-ne-pe 79.2 120.52 SOURCE3 8 6.9715 8.1381
c2-nf-pf 79.2 120.52 SOURCE3 8 same as c2-ne-pe
c2-ne-px 80.6 117.75 SOURCE3 5 0.8192 0.8581
c2-nf-px 80.6 117.75 SOURCE3 5 same as c2-ne-px
c2-ne-py 80.1 117.04 SOURCE3 3 1.3574 1.4398
c2-nf-py 80.1 117.04 SOURCE3 3 same as c2-ne-py
c2-ne-sx 61.0 111.98 SOURCE3 3 0.3856 0.4090
c2-nf-sx 61.0 111.98 SOURCE3 3 same as c2-ne-sx
c2-ne-sy 62.9 114.81 SOURCE3 3 1.2186 1.2925
c2-nf-sy 62.9 114.81 SOURCE3 3 same as c2-ne-sy
ca-ne-n2 70.0 113.11 SOURCE3 2 0.3839 0.3839
ca-nf-n2 70.0 113.11 SOURCE3 2 same as ca-ne-n2
ca-ne-nf 69.9 114.72 SOURCE3 2 0.0000 0.0000
ca-nf-ne 69.9 114.72 SOURCE3 2 0.0000 0.0000
ca-ne-o 71.1 113.96 SOURCE3 3 0.9256 1.1253
ca-nf-o 71.1 113.96 SOURCE3 3 same as ca-ne-o
ca-ne-p2 83.1 118.09 SOURCE3 1 0.0000 0.0000
ca-nf-p2 83.1 118.09 SOURCE3 1 same as ca-ne-p2
ca-ne-s 65.8 120.11 SOURCE3 1 0.0000 0.0000
ca-nf-s 65.8 120.11 SOURCE3 1 same as ca-ne-s
ce-ne-n2 71.2 111.19 SOURCE3 1 0.0000 0.0000
cf-nf-n2 71.2 111.19 SOURCE3 1 same as ce-ne-n2
ce-ne-o 72.3 112.16 SOURCE3 1 0.0000 0.0000
cf-nf-o 72.3 112.16 SOURCE3 1 same as ce-ne-o
ce-ne-p2 83.8 117.02 SOURCE3 1 0.0000 0.0000
cf-nf-p2 83.8 117.02 SOURCE3 1 same as ce-ne-p2
ce-ne-s 67.1 116.28 SOURCE3 1 0.0000 0.0000
cf-nf-s 67.1 116.28 SOURCE3 1 same as ce-ne-s
cg-ne-n1 70.6 120.20 SOURCE2 1 0.0000 0.0000
ch-nf-n1 70.6 120.20 SOURCE2 1 same as cg-ne-n1
cg-ne-n2 72.0 113.39 SOURCE3 1 0.0000 0.0000
ch-nf-n2 72.0 113.39 SOURCE3 1 same as cg-ne-n2
cg-ne-o 73.2 114.70 SOURCE2 1 0.0000 0.0000
ch-nf-o 73.2 114.70 SOURCE2 1 same as cg-ne-o
cg-ne-p2 84.0 119.57 SOURCE3 1 0.0000 0.0000
ch-nf-p2 84.0 119.57 SOURCE3 1 same as cg-ne-p2
cg-ne-s 67.7 117.70 SOURCE3 1 0.0000 0.0000
ch-nf-s 67.7 117.70 SOURCE3 1 same as cg-ne-s
n2-ne-n2 78.6 107.22 SOURCE0 1
n2-nf-n2 78.6 107.22 SOURCE0 1 same as n2-ne-n2
n2-ne-ne 70.9 110.72 SOURCE3 9 5.6539 6.1488
n2-nf-nf 70.9 110.72 SOURCE3 9 same as n2-ne-ne
n2-ne-o 78.1 114.10 SOURCE3 1 0.0000 0.0000
n2-nf-o 78.1 114.10 SOURCE3 1 same as n2-ne-o
n2-ne-p2 91.6 109.66 SOURCE0 1
n2-nf-p2 91.6 109.66 SOURCE0 1 same as n2-ne-p2
n2-ne-pe 84.2 112.15 SOURCE3 7 5.8874 6.5273
n2-nf-pf 84.2 112.15 SOURCE3 7 same as n2-ne-pe
n2-ne-px 83.2 115.97 SOURCE3 3 1.8719 1.9854
n2-nf-px 83.2 115.97 SOURCE3 3 same as n2-ne-px
n2-ne-py 82.9 114.60 SOURCE3 3 2.7587 2.9261
n2-nf-py 82.9 114.60 SOURCE3 3 same as n2-ne-py
n2-ne-s 71.3 115.90 SOURCE3 1 0.0000 0.0000
n2-nf-s 71.3 115.90 SOURCE3 1 same as n2-ne-s
n2-ne-sx 63.8 107.29 SOURCE3 1 0.0000 0.0000
n2-nf-sx 63.8 107.29 SOURCE3 1 same as n2-ne-sx
n2-ne-sy 65.5 111.21 SOURCE3 1 0.0000 0.0000
n2-nf-sy 65.5 111.21 SOURCE3 1 same as n2-ne-sy
ne-ne-o 72.3 110.45 SOURCE3 10 1.5341 1.8535
nf-nf-o 72.3 110.45 SOURCE3 10 same as ne-ne-o
ne-ne-p2 85.3 114.39 SOURCE3 6 3.7554 4.0528
nf-nf-p2 85.3 114.39 SOURCE3 6 same as ne-ne-p2
ne-ne-s 67.6 115.95 SOURCE3 6 3.1034 3.4604
nf-nf-s 67.6 115.95 SOURCE3 6 same as ne-ne-s
o -ne-o 76.9 124.09 SOURCE3 2 8.7534 8.7534
o -nf-o 76.9 124.09 SOURCE3 2 same as o -ne-o
o -ne-pe 78.3 132.32 SOURCE3 11 22.7306 23.9559
o -nf-pf 78.3 132.32 SOURCE3 11 same as o -ne-pe
o -ne-px 86.1 110.62 SOURCE3 1 0.0000 0.0000
o -nf-px 86.1 110.62 SOURCE3 1 same as o -ne-px
o -ne-py 85.2 110.79 SOURCE3 4 1.6818 1.6818
o -nf-py 85.2 110.79 SOURCE3 4 same as o -ne-py
o -ne-s 72.0 117.19 SOURCE3 2 0.0225 0.0225
o -nf-s 72.0 117.19 SOURCE3 2 same as o -ne-s
o -ne-sx 63.8 108.92 SOURCE3 1 0.0000 0.0000
o -nf-sx 63.8 108.92 SOURCE3 1 same as o -ne-sx
o -ne-sy 66.1 111.34 SOURCE3 1 0.0000 0.0000
o -nf-sy 66.1 111.34 SOURCE3 1 same as o -ne-sy
p2-ne-pe 104.6 116.81 SOURCE3 1 0.0000 0.0000
p2-nf-pf 104.6 116.81 SOURCE3 1 same as p2-ne-pe
p2-ne-px 100.1 128.35 SOURCE3 1 0.0000 0.0000
p2-nf-px 100.1 128.35 SOURCE3 1 same as p2-ne-px
p2-ne-py 101.4 123.47 SOURCE3 1 0.0000 0.0000
p2-nf-py 101.4 123.47 SOURCE3 1 same as p2-ne-py
p2-ne-sx 80.5 112.12 SOURCE3 1 0.0000 0.0000
p2-nf-sx 80.5 112.12 SOURCE3 1 same as p2-ne-sx
p2-ne-sy 81.8 115.73 SOURCE3 1 0.0000 0.0000
p2-nf-sy 81.8 115.73 SOURCE3 1 same as p2-ne-sy
pe-ne-s 83.5 115.73 SOURCE3 1 0.0000 0.0000
pf-nf-s 83.5 115.73 SOURCE3 1 same as pe-ne-s
px-ne-s 78.5 131.84 SOURCE3 1 0.0000 0.0000
px-nf-s 78.5 131.84 SOURCE3 1 same as px-ne-s
py-ne-s 83.1 116.18 SOURCE3 4 3.7135 3.7135
py-nf-s 83.1 116.18 SOURCE3 4 same as py-ne-s
s -ne-s 68.6 120.87 SOURCE3 1 0.0000 0.0000
s -nf-s 68.6 120.87 SOURCE3 1 same as s -ne-s
s -ne-sx 63.7 112.96 SOURCE3 1 0.0000 0.0000
s -nf-sx 63.7 112.96 SOURCE3 1 same as s -ne-sx
s -ne-sy 63.9 119.63 SOURCE3 1 0.0000 0.0000
s -nf-sy 63.9 119.63 SOURCE3 1 same as s -ne-sy
br-nh-br 67.1 106.27 SOURCE0 1
br-nh-ca 62.0 111.88 SOURCE3 1 0.0000 0.0000
br-nh-hn 42.1 101.56 SOURCE3 1 0.0000 0.0000
c -nh-c 67.0 119.57 SOURCE0 1
c -nh-ca 65.6 123.57 SOURCE0 1
c -nh-hn 49.5 115.73 SOURCE0 1
c -nh-n4 68.0 111.35 SOURCE0 1
c1-nh-c1 67.7 116.98 SOURCE3 1 0.0000 0.0000
c1-nh-ca 65.9 122.36 SOURCE3 3 1.1328 1.2016
c1-nh-hn 49.0 118.07 SOURCE3 1 0.0000 0.0000
c2-nh-c2 65.5 124.69 SOURCE3 1 0.0000 0.0000
c2-nh-c3 63.2 123.71 SOURCE3 8 2.9758 3.5348
c2-nh-ca 65.5 123.66 SOURCE3 3 0.9054 0.9603
c2-nh-hn 49.0 117.94 SOURCE3 63 3.2395 3.5550
c3-nh-c3 63.5 114.54 SOURCE3 4 4.3647 5.3186
c3-nh-ca 64.6 117.77 SOURCE3 8 1.6597 1.7521
c3-nh-cc 63.7 121.18 SOURCE3 1 0.0000 0.0000
c3-nh-cd 63.7 121.18 SOURCE3 1 same as c3-nh-cc
c3-nh-hn 46.5 114.95 SOURCE3 19 1.8868 2.4787
c3-nh-n2 67.9 112.35 SOURCE3 9 3.0433 4.0058
c3-nh-p2 77.1 123.35 SOURCE3 1 0.0000 0.0000
ca-nh-ca 64.3 127.46 SOURCE3 2 0.0002 0.0002
ca-nh-cl 57.7 113.15 SOURCE3 1 0.0000 0.0000
ca-nh-f 67.9 106.09 SOURCE3 3 1.0050 1.0660
ca-nh-hn 49.6 113.79 SOURCE3 94 2.6056 3.1958
ca-nh-i 55.5 117.83 SOURCE3 1 0.0000 0.0000
ca-nh-n 68.8 112.95 SOURCE3 4 0.9096 1.0790
ca-nh-n2 68.1 120.05 SOURCE3 8 2.5677 2.6934
ca-nh-n3 68.2 114.21 SOURCE3 6 1.6106 2.2412
ca-nh-n4 68.6 108.94 SOURCE3 5 0.6400 0.6562
ca-nh-na 68.6 114.54 SOURCE3 8 0.6124 0.7807
ca-nh-nh 68.5 114.87 SOURCE3 6 2.0206 2.1432
ca-nh-no 67.3 113.92 SOURCE3 4 2.5876 2.9561
ca-nh-o 69.6 121.92 SOURCE3 2 3.9630 3.9630
ca-nh-oh 68.5 112.80 SOURCE3 1 0.0000 0.0000
ca-nh-os 69.3 110.17 SOURCE3 3 0.6080 0.6448
ca-nh-p2 78.0 125.27 SOURCE3 8 3.8796 5.1798
ca-nh-p3 76.1 125.70 SOURCE3 3 5.4491 5.7796
ca-nh-p4 77.4 124.01 SOURCE3 3 2.4334 2.5810
ca-nh-p5 78.2 125.61 SOURCE3 3 0.4984 0.5287
ca-nh-s 59.4 122.54 SOURCE3 3 2.5457 2.7001
ca-nh-s4 62.1 115.62 SOURCE3 3 0.3238 0.3434
ca-nh-s6 63.7 115.88 SOURCE3 3 0.6984 0.7407
ca-nh-sh 61.8 121.41 SOURCE3 1 0.0000 0.0000
ca-nh-ss 61.8 121.50 SOURCE3 3 2.4754 2.6255
ca-nh-sy 64.0 117.74 SOURCE3 1 0.0000 0.0000
cc-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137
cd-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137
ce-nh-hn 50.1 114.73 SOURCE3 1 0.0000 0.0000
cf-nh-hn 50.1 114.73 SOURCE3 1 same as ce-nh-hn
ce-nh-o 68.2 129.43 SOURCE3 1 0.0000 0.0000
cf-nh-o 68.2 129.43 SOURCE3 1 same as ce-nh-o
cl-nh-cl 54.4 106.60 SOURCE0 1
cl-nh-hn 40.1 104.14 SOURCE3 1 0.0000 0.0000
f -nh-f 66.9 101.70 SOURCE3 1 0.0000 0.0000
f -nh-hn 49.8 101.23 SOURCE3 1 0.0000 0.0000
hn-nh-hn 40.1 114.43 SOURCE3 56 3.1626 3.8013
hn-nh-i 36.5 107.57 SOURCE3 1 0.0000 0.0000
hn-nh-n 51.1 105.95 SOURCE3 4 0.4635 0.5421
hn-nh-n2 50.7 115.14 SOURCE3 21 2.5438 3.0032
hn-nh-n3 50.1 109.12 SOURCE3 5 2.1577 2.3680
hn-nh-n4 49.7 104.40 SOURCE3 3 0.4767 0.5056
hn-nh-na 50.9 107.91 SOURCE3 26 1.2007 1.5528
hn-nh-nh 50.9 108.08 SOURCE3 4 3.3278 3.3278
hn-nh-no 49.9 104.71 SOURCE3 2 1.4480 1.4480
hn-nh-o 53.0 116.45 SOURCE3 2 0.6063 0.6063
hn-nh-oh 51.1 103.15 SOURCE3 1 0.0000 0.0000
hn-nh-os 50.7 104.76 SOURCE3 3 0.4604 0.4883
hn-nh-p2 54.4 118.18 SOURCE3 21 3.2394 3.6927
hn-nh-p3 53.1 116.19 SOURCE3 3 2.8792 3.0539
hn-nh-p4 54.7 112.60 SOURCE3 3 0.7766 0.8237
hn-nh-p5 55.3 115.26 SOURCE3 3 0.8644 0.9168
hn-nh-s 40.8 114.37 SOURCE3 1 0.0000 0.0000
hn-nh-s4 43.1 107.48 SOURCE3 3 1.3162 1.3960
hn-nh-s6 44.8 106.95 SOURCE3 3 0.5772 0.6122
hn-nh-sh 43.3 112.25 SOURCE3 1 0.0000 0.0000
hn-nh-ss 43.0 113.89 SOURCE3 3 1.3228 1.4030
hn-nh-sy 45.2 109.10 SOURCE3 1 0.0000 0.0000
i -nh-i 59.8 115.82 SOURCE0 1
n -nh-o 71.8 115.63 SOURCE0 1
n2-nh-n2 70.8 117.50 SOURCE3 2 1.1907 1.1907
n2-nh-n3 69.6 115.54 SOURCE3 1 0.0000 0.0000
n2-nh-o 70.4 126.06 SOURCE3 1 0.0000 0.0000
n3-nh-n3 69.5 110.98 SOURCE3 1 0.0000 0.0000
n4-nh-n4 68.2 108.36 SOURCE3 1 0.0000 0.0000
na-nh-na 70.1 112.01 SOURCE3 1 0.0000 0.0000
nh-nh-nh 70.1 112.23 SOURCE3 1 0.0000 0.0000
no-nh-no 68.6 108.55 SOURCE3 1 0.0000 0.0000
o -nh-o 72.2 128.06 SOURCE0 1
oh-nh-oh 70.9 106.27 SOURCE0 1
os-nh-os 71.2 105.27 SOURCE0 1
p2-nh-p2 98.1 127.33 SOURCE3 2 2.7857 2.7857
p3-nh-p3 96.0 125.08 SOURCE0 1
p5-nh-p5 104.7 112.76 SOURCE0 1
s -nh-s 59.7 118.73 SOURCE3 1 0.0000 0.0000
s4-nh-s4 62.6 112.39 SOURCE0 1
s6-nh-s6 62.5 120.27 SOURCE0 1
sh-nh-sh 62.3 119.00 SOURCE0 1
ss-nh-ss 62.2 119.25 SOURCE0 1
br-no-o 58.5 113.19 SOURCE3 2 0.0000 0.0000
c -no-o 67.1 115.26 SOURCE0 1
c1-no-o 71.3 116.63 SOURCE3 6 0.0000 0.0000
c2-no-o 69.3 116.87 SOURCE3 8 0.4199 0.4200
c3-no-o 67.0 116.56 SOURCE3 6 0.3733 0.3959
ca-no-o 68.7 118.10 SOURCE3 10 0.8958 1.1524
cl-no-o 57.3 115.08 SOURCE3 2 0.0000 0.0000
hn-no-o 55.3 115.49 SOURCE3 2 0.0000 0.0000
i -no-o 54.6 116.31 SOURCE3 2 0.0000 0.0000
n -no-o 71.7 115.41 SOURCE3 8 0.3612 0.3748
n2-no-o 65.8 115.10 SOURCE2 2 2.4000 2.4000
n3-no-o 72.0 115.56 SOURCE3 6 0.6060 0.6427
n4-no-o 72.9 109.00 SOURCE3 2 0.0000 0.0000
na-no-o 72.2 115.49 SOURCE3 18 0.4677 0.5640
nh-no-o 71.6 115.71 SOURCE3 8 0.4808 0.4811
no-no-o 59.9 112.38 SOURCE3 4 0.0000 0.0000
o -no-o 76.4 127.55 SOURCE3 89 2.7577 3.8475
o -no-oh 74.1 114.70 SOURCE3 2 0.0000 0.0000
o -no-os 71.8 114.01 SOURCE3 8 0.9760 0.9778
o -no-p2 82.1 117.38 SOURCE3 20 0.6173 0.8083
o -no-p3 77.7 116.78 SOURCE3 6 0.4648 0.4929
o -no-p4 76.7 116.64 SOURCE3 6 0.0084 0.0089
o -no-p5 78.2 116.69 SOURCE3 8 0.4507 0.4507
o -no-s 64.0 119.81 SOURCE3 4 0.0042 0.0042
o -no-s4 57.1 114.49 SOURCE3 6 0.5349 0.5674
o -no-s6 57.8 114.39 SOURCE3 6 0.7836 0.8311
o -no-sh 62.9 116.10 SOURCE3 2 0.0000 0.0000
o -no-ss 62.3 115.58 SOURCE3 6 0.5525 0.5860
br-oh-ho 42.2 101.60 SOURCE3 1 0.0000 0.0000
c -oh-ho 51.2 107.37 SOURCE3 34 1.4300 1.6830
c1-oh-ho 50.2 108.76 SOURCE3 1 0.0000 0.0000
c2-oh-ho 49.9 108.98 SOURCE3 6 1.6080 2.2379
c3-oh-ho 47.1 108.16 SOURCE3 42 1.1979 1.3034
ca-oh-ho 48.9 109.47 SOURCE3 7 0.9655 1.0405
cc-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115
cd-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115
cl-oh-ho 40.5 102.40 SOURCE2 1 0.0000 0.0000
cx-oh-ho 49.6 106.17 SOURCE3 3 0.0608 0.0644
cy-oh-ho 47.7 106.88 SOURCE3 2 0.0000 0.0000
f -oh-ho 48.5 96.80 SOURCE2 1 0.0000 0.0000
ho-oh-ho 41.9 104.80 SOURCE2 1 0.0000 0.0000
ho-oh-i 35.7 107.98 SOURCE3 2 0.0000 0.0000
ho-oh-n 50.5 101.03 SOURCE3 6 1.1335 1.4086
ho-oh-n2 50.6 102.74 SOURCE3 9 1.5684 2.1286
ho-oh-n3 50.6 102.33 SOURCE3 5 0.9483 1.2591
ho-oh-n4 49.4 106.63 SOURCE3 3 0.2612 0.2770
ho-oh-na 50.2 103.71 SOURCE3 9 1.0282 1.2590
ho-oh-nh 49.3 101.78 SOURCE3 1 0.0000 0.0000
ho-oh-no 50.3 102.17 SOURCE3 1 0.0000 0.0000
ho-oh-o 47.3 100.87 SOURCE0 1
ho-oh-oh 49.3 98.72 SOURCE3 2 0.0000 0.0000
ho-oh-os 49.4 98.77 SOURCE3 3 0.6106 0.6830
ho-oh-p2 55.9 109.45 SOURCE3 8 2.2353 3.3491
ho-oh-p3 53.8 110.64 SOURCE3 3 0.4894 0.5191
ho-oh-p4 55.3 110.19 SOURCE3 4 0.2049 0.2372
ho-oh-p5 55.9 110.14 SOURCE3 92 2.0406 3.8033
ho-oh-py 56.2 110.73 SOURCE3 79 1.5384 1.7835
ho-oh-s 40.9 100.15 SOURCE3 2 0.0000 0.0000
ho-oh-s4 43.6 106.31 SOURCE3 3 1.2438 1.3192
ho-oh-s6 45.5 109.20 SOURCE3 13 0.1484 0.1856
ho-oh-sh 43.0 106.24 SOURCE3 2 0.0661 0.0661
ho-oh-ss 43.1 107.06 SOURCE3 4 0.9702 0.9967
ho-oh-sy 44.7 106.11 SOURCE3 4 0.9258 1.1482
br-os-br 65.1 110.63 SOURCE3 1 0.0000 0.0000
c -os-c 64.0 122.65 SOURCE3 5 3.3752 3.5418
c -os-c2 68.2 106.90 SOURCE2 1 0.0000 0.0000
c -os-c3 63.6 115.14 SOURCE3 17 1.5416 1.8967
c -os-ca 64.6 117.61 SOURCE3 2 2.1561 2.1561
c -os-cc 64.2 119.62 SOURCE3 5 5.2421 6.0675
c -os-cd 64.2 119.62 SOURCE3 5 5.2421 6.0675
c -os-cy 70.9 91.10 SOURCE3 2 0.0155 0.0155
c -os-oh 66.2 110.50 SOURCE3 1 0.0000 0.0000
c -os-sy 61.9 113.49 SOURCE3 1 0.0000 0.0000
c1-os-c1 67.0 115.02 SOURCE3 1 0.0000 0.0000
c1-os-c3 64.5 113.39 SOURCE3 1 0.0000 0.0000
c2-os-c2 66.0 113.14 SOURCE3 6 1.9475 2.1932
c2-os-c3 64.2 112.09 SOURCE3 7 3.0925 4.1809
c2-os-ca 65.4 113.59 SOURCE3 1 0.0000 0.0000
c2-os-n2 64.9 118.13 SOURCE3 1 0.0000 0.0000
c2-os-na 68.2 103.85 SOURCE3 4 0.6297 0.6297
c2-os-os 68.3 102.77 SOURCE3 1 0.0000 0.0000
c2-os-ss 63.1 108.13 SOURCE3 1 0.0000 0.0000
c3-os-c3 62.1 113.41 SOURCE3 50 2.5452 3.0289
c3-os-ca 62.4 117.60 SOURCE3 8 2.5372 2.9174
c3-os-cc 63.1 115.18 SOURCE3 8 3.4925 3.8476
c3-os-cd 63.1 115.18 SOURCE3 8 3.4925 3.8476
c3-os-cl 56.2 110.50 SOURCE2 1 0.0000 0.0000
c3-os-i 54.9 113.70 SOURCE3 1 0.0000 0.0000
c3-os-n 65.3 108.57 SOURCE3 4 0.5159 0.6121
c3-os-n2 65.9 108.12 SOURCE3 7 0.2643 0.3048
c3-os-n3 65.3 107.69 SOURCE3 3 0.3554 0.3770
c3-os-n4 64.9 110.50 SOURCE3 3 0.5116 0.5426
c3-os-na 64.5 109.91 SOURCE3 9 1.1472 1.8268
c3-os-nc 64.8 112.73 SOURCE3 2 1.0358 1.0358
c3-os-nd 64.8 112.73 SOURCE3 2 same as c3-os-nc
c3-os-nh 65.4 107.26 SOURCE3 1 0.0000 0.0000
c3-os-no 63.3 111.47 SOURCE3 2 1.6956 1.6956
c3-os-o 65.6 103.00 SOURCE3 1 0.0000 0.0000
c3-os-oh 65.7 105.42 SOURCE3 2 0.8087 0.8087
c3-os-os 65.9 105.01 SOURCE3 7 0.5292 0.6328
c3-os-p2 80.2 115.47 SOURCE3 8 1.7016 2.6374
c3-os-p3 76.5 115.97 SOURCE3 3 0.3392 0.3597
c3-os-p4 77.6 117.48 SOURCE3 4 0.3849 0.3850
c3-os-p5 78.5 118.00 SOURCE3 31 1.0807 1.2882
c3-os-py 78.1 117.80 SOURCE3 16 0.9119 0.9654
c3-os-s 59.3 109.55 SOURCE3 1 0.0000 0.0000
c3-os-s4 61.3 111.50 SOURCE3 6 1.2743 1.4240
c3-os-s6 63.3 115.38 SOURCE3 2 2.2498 2.2498
c3-os-sh 61.7 112.82 SOURCE3 1 0.0000 0.0000
c3-os-ss 60.7 113.19 SOURCE3 3 0.2315 0.2455
ca-os-ca 63.6 118.96 SOURCE3 3 1.2676 1.4055
ca-os-cc 66.2 109.77 SOURCE3 6 3.8556 5.0326
ca-os-cd 66.2 109.77 SOURCE3 6 3.8556 5.0326
ca-os-n3 65.4 112.19 SOURCE3 1 0.0000 0.0000
ca-os-na 66.5 108.24 SOURCE3 1 0.0000 0.0000
ca-os-nc 66.1 113.68 SOURCE0 2
ca-os-nd 66.1 113.68 SOURCE0 2
cc-os-cc 66.5 109.17 SOURCE3 12 6.7381 7.2529
cd-os-cd 66.5 109.17 SOURCE3 12 6.7381 7.2529
cc-os-cd 62.7 122.99 SOURCE3 3 0.1438 0.1525
cc-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343
cd-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343
cc-os-nc 68.1 107.23 SOURCE3 6 2.1966 2.7507
cd-os-nd 68.1 107.23 SOURCE3 6 2.1966 2.7507
cc-os-os 66.3 108.47 SOURCE3 2 0.0000 0.0000
cd-os-os 66.3 108.47 SOURCE3 2 same as cc-os-os
cc-os-ss 59.9 119.59 SOURCE3 1 0.0000 0.0000
cd-os-ss 59.9 119.59 SOURCE3 1 same as cc-os-ss
cl-os-cl 52.3 110.76 SOURCE3 2 0.0000 0.0000
cx-os-cx 85.7 61.19 SOURCE3 2 0.0000 0.0000
cx-os-n 88.4 59.99 SOURCE3 1 0.0000 0.0000
cx-os-os 90.4 56.52 SOURCE3 2 0.0000 0.0000
cy-os-cy 67.4 93.40 SOURCE2 2 1.4000 1.4000
f -os-f 63.9 103.30 SOURCE2 1 0.0000 0.0000
f -os-os 63.9 109.50 SOURCE2 1 0.0000 0.0000
i -os-i 58.1 115.67 SOURCE3 1 0.0000 0.0000
n -os-n 67.2 108.31 SOURCE3 1 0.0000 0.0000
n2-os-n2 68.8 106.83 SOURCE3 1 0.0000 0.0000
n3-os-n3 67.8 104.88 SOURCE3 1 0.0000 0.0000
n4-os-n4 65.7 114.68 SOURCE3 1 0.0000 0.0000
na-os-na 66.1 109.59 SOURCE3 1 0.0000 0.0000
na-os-ss 64.7 104.34 SOURCE3 1 0.0000 0.0000
nc-os-nc 68.2 110.40 SOURCE2 1 0.0000 0.0000
nd-os-nd 68.2 110.40 SOURCE2 1 same as nc-os-nc
nc-os-ss 63.4 110.97 SOURCE3 1 0.0000 0.0000
nd-os-ss 63.4 110.97 SOURCE3 1 same as nc-os-ss
nh-os-nh 66.6 108.29 SOURCE3 1 0.0000 0.0000
no-os-no 64.0 111.86 SOURCE3 1 0.0000 0.0000
o -os-o 62.8 114.68 SOURCE3 1 0.0000 0.0000
p2-os-p2 103.6 120.02 SOURCE3 1 0.0000 0.0000
p2-os-p5 108.3 107.86 SOURCE3 1 0.0000 0.0000
p3-os-p3 96.2 121.22 SOURCE3 1 0.0000 0.0000
p3-os-py 105.1 105.58 SOURCE3 1 0.0000 0.0000
p5-os-p5 99.2 126.25 SOURCE3 1 0.0000 0.0000
s -os-s 57.0 118.08 SOURCE3 1 0.0000 0.0000
s4-os-s4 62.1 111.63 SOURCE3 1 0.0000 0.0000
s6-os-s6 64.8 119.07 SOURCE3 2 0.4318 0.4318
sh-os-sh 61.2 118.95 SOURCE3 1 0.0000 0.0000
ss-os-ss 60.8 115.64 SOURCE3 1 0.0000 0.0000
br-p2-br 40.7 108.60 SOURCE0 1
br-p2-c2 39.4 102.32 SOURCE3 2 0.0146 0.0146
br-p2-n2 40.4 103.33 SOURCE3 1 0.0000 0.0000
br-p2-o 39.4 110.87 SOURCE3 1 0.0000 0.0000
br-p2-p2 50.2 115.46 SOURCE3 4 6.8089 7.8622
br-p2-s 40.6 110.52 SOURCE3 1 0.0000 0.0000
c -p2-c 38.3 90.10 SOURCE0 1
c -p2-c2 38.9 97.30 SOURCE0 1
c1-p2-c1 39.2 99.04 SOURCE0 1
c1-p2-c2 39.8 101.29 SOURCE0 1
c1-p2-n2 41.4 101.79 SOURCE0 1
c1-p2-o 41.3 107.62 SOURCE0 1
c1-p2-p2 53.3 99.54 SOURCE0 1
c1-p2-s 41.0 105.90 SOURCE0 1
c2-p2-c2 40.4 104.50 SOURCE0 1
c2-p2-c3 38.6 101.90 SOURCE3 4 0.0911 0.1132
c2-p2-ca 38.8 101.95 SOURCE0 1
c2-p2-cl 35.6 102.72 SOURCE3 2 0.0000 0.0000
c2-p2-f 41.6 103.47 SOURCE3 2 0.0136 0.0136
c2-p2-hp 30.1 97.19 SOURCE3 3 0.0204 0.0216
c2-p2-i 33.9 101.94 SOURCE3 2 0.0368 0.0368
c2-p2-n 40.9 103.28 SOURCE3 4 2.8675 3.3113
c2-p2-n2 43.2 99.88 SOURCE0 1
c2-p2-n3 42.0 101.80 SOURCE0 1
c2-p2-n4 39.1 98.26 SOURCE3 6 0.1327 0.1522
c2-p2-na 40.5 103.99 SOURCE3 8 1.4375 1.6834
c2-p2-nh 41.2 105.17 SOURCE3 8 0.6846 0.8263
c2-p2-no 41.9 97.97 SOURCE3 3 0.3936 0.4175
c2-p2-o 41.5 115.16 SOURCE0 1
c2-p2-oh 42.5 102.89 SOURCE3 3 0.7723 0.8191
c2-p2-os 43.3 102.12 SOURCE3 4 0.7246 0.8783
c2-p2-p2 54.7 99.56 SOURCE0 1
c2-p2-p3 48.1 99.27 SOURCE3 4 1.1367 1.1590
c2-p2-p4 48.2 96.94 SOURCE0 1
c2-p2-p5 48.0 97.61 SOURCE0 1
c2-p2-s 42.2 105.53 SOURCE0 1
c2-p2-s4 38.3 95.15 SOURCE0 1
c2-p2-s6 38.3 95.51 SOURCE0 1
c2-p2-sh 40.2 101.49 SOURCE3 3 0.0053 0.0057
c2-p2-ss 40.2 101.81 SOURCE3 4 0.5882 0.5883
c3-p2-c3 37.4 99.30 SOURCE0 1
c3-p2-n2 40.3 100.82 SOURCE3 1 0.0000 0.0000
c3-p2-o 40.1 106.72 SOURCE3 1 0.0000 0.0000
c3-p2-os 40.7 101.34 SOURCE3 1 0.0000 0.0000
c3-p2-p2 51.8 100.48 SOURCE3 1 0.0000 0.0000
c3-p2-s 40.0 105.68 SOURCE3 1 0.0000 0.0000
ca-p2-ca 37.6 99.70 SOURCE0 1
ca-p2-n 41.7 89.97 SOURCE0 1
ca-p2-n2 40.5 100.82 SOURCE0 1
ca-p2-na 41.7 89.21 SOURCE0 1
ca-p2-o 40.3 106.88 SOURCE0 1
ca-p2-s 39.8 107.93 SOURCE0 1
ce-p2-o 40.6 107.44 SOURCE0 1
cf-p2-o 40.6 107.44 SOURCE0 1 same as ce-p2-o
ce-p2-s 40.6 105.54 SOURCE0 1
cf-p2-s 40.6 105.54 SOURCE0 1 same as ce-p2-s
cl-p2-cl 32.0 108.70 SOURCE0 1
cl-p2-n2 36.7 103.38 SOURCE3 1 0.0000 0.0000
cl-p2-o 36.0 110.57 SOURCE3 1 0.0000 0.0000
cl-p2-p2 47.8 103.11 SOURCE3 1 0.0000 0.0000
cl-p2-s 36.6 110.11 SOURCE3 1 0.0000 0.0000
f -p2-f 42.2 107.10 SOURCE0 1
f -p2-n2 43.6 103.57 SOURCE3 1 0.0000 0.0000
f -p2-o 43.8 110.61 SOURCE3 1 0.0000 0.0000
f -p2-p2 54.5 103.48 SOURCE3 1 0.0000 0.0000
f -p2-s 41.2 114.71 SOURCE3 2 5.2794 5.2794
hp-p2-hp 22.8 98.76 SOURCE0 1
hp-p2-n1 31.1 95.18 SOURCE3 2 1.5708 1.5708
hp-p2-n2 32.1 95.54 SOURCE3 19 3.3767 4.7352
hp-p2-ne 31.9 100.10 SOURCE3 14 5.3381 6.1290
hp-p2-nf 31.9 100.10 SOURCE3 14 same as hp-p2-ne
hp-p2-o 32.0 105.58 SOURCE3 1 0.0000 0.0000
hp-p2-p2 38.2 101.88 SOURCE3 27 12.2440 12.9535
hp-p2-p4 32.7 94.51 SOURCE3 1 0.0000 0.0000
hp-p2-p5 33.7 89.07 SOURCE3 1 0.0000 0.0000
hp-p2-pe 37.6 97.25 SOURCE3 16 7.5144 8.8916
hp-p2-pf 37.6 97.25 SOURCE3 16 same as hp-p2-pe
hp-p2-s 30.3 102.52 SOURCE3 1 0.0000 0.0000
hp-p2-s4 26.3 89.99 SOURCE3 1 0.0000 0.0000
hp-p2-s6 26.7 88.13 SOURCE3 1 0.0000 0.0000
i -p2-i 35.8 104.16 SOURCE0 1
i -p2-n2 34.6 101.77 SOURCE3 1 0.0000 0.0000
i -p2-o 33.3 109.51 SOURCE3 1 0.0000 0.0000
i -p2-p2 46.2 102.63 SOURCE3 1 0.0000 0.0000
i -p2-s 35.2 110.60 SOURCE3 1 0.0000 0.0000
n -p2-n2 43.6 98.85 SOURCE3 1 0.0000 0.0000
n -p2-o 43.5 105.08 SOURCE3 1 0.0000 0.0000
n -p2-p2 54.5 102.12 SOURCE3 1 0.0000 0.0000
n -p2-s 41.2 112.34 SOURCE3 1 0.0000 0.0000
n2-p2-n2 45.6 98.00 SOURCE0 1
n2-p2-n3 44.1 100.42 SOURCE0 1
n2-p2-n4 41.5 93.42 SOURCE3 1 0.0000 0.0000
n2-p2-na 42.6 102.03 SOURCE3 1 0.0000 0.0000
n2-p2-nh 43.7 101.87 SOURCE3 2 0.8491 0.8491
n2-p2-no 43.6 98.12 SOURCE3 1 0.0000 0.0000
n2-p2-o 43.5 115.34 SOURCE0 1
n2-p2-oh 43.0 109.72 SOURCE3 1 0.0000 0.0000
n2-p2-os 45.4 102.29 SOURCE3 1 0.0000 0.0000
n2-p2-p3 49.6 99.51 SOURCE3 1 0.0000 0.0000
n2-p2-p4 48.5 101.73 SOURCE0 1
n2-p2-p5 50.5 93.68 SOURCE0 1
n2-p2-s 42.5 112.94 SOURCE0 1
n2-p2-s4 38.9 97.83 SOURCE0 1
n2-p2-s6 39.0 98.14 SOURCE0 1
n2-p2-sh 41.8 100.82 SOURCE3 1 0.0000 0.0000
n2-p2-ss 41.6 101.76 SOURCE3 1 0.0000 0.0000
n3-p2-n3 42.1 106.30 SOURCE0 1
n3-p2-o 44.2 106.83 SOURCE0 1
n3-p2-p2 55.8 100.58 SOURCE0 1
n3-p2-s 43.2 105.75 SOURCE0 1
n4-p2-n4 39.6 88.80 SOURCE0 1
n4-p2-o 40.7 101.36 SOURCE3 1 0.0000 0.0000
n4-p2-p2 52.7 96.53 SOURCE3 1 0.0000 0.0000
n4-p2-s 40.1 104.98 SOURCE3 1 0.0000 0.0000
na-p2-na 40.2 106.10 SOURCE0 1
na-p2-o 42.7 107.46 SOURCE3 1 0.0000 0.0000
na-p2-s 41.8 108.15 SOURCE3 1 0.0000 0.0000
ne-p2-o 45.7 107.71 SOURCE0 1
nf-p2-o 45.7 107.71 SOURCE0 1 same as ne-p2-o
ne-p2-s 44.3 105.50 SOURCE0 1
nf-p2-s 44.3 105.50 SOURCE0 1 same as ne-p2-s
nh-p2-nh 42.3 104.00 SOURCE0 1
nh-p2-o 43.7 108.11 SOURCE3 2 0.6773 0.6773
nh-p2-p2 53.8 107.73 SOURCE3 3 2.7661 3.1678
nh-p2-s 42.3 109.62 SOURCE3 2 1.7725 1.7725
no-p2-no 42.1 98.20 SOURCE0 1
no-p2-o 43.4 104.87 SOURCE3 1 0.0000 0.0000
no-p2-p2 52.7 108.57 SOURCE3 3 7.7424 8.2121
no-p2-s 41.8 109.06 SOURCE3 2 5.4074 5.4074
o -p2-o 44.4 119.96 SOURCE0 1
o -p2-oh 44.3 110.46 SOURCE3 1 0.0000 0.0000
o -p2-os 45.6 108.81 SOURCE3 1 0.0000 0.0000
o -p2-p2 54.6 114.23 SOURCE0 1
o -p2-p3 48.5 106.69 SOURCE3 1 0.0000 0.0000
o -p2-p4 48.4 104.37 SOURCE0 1
o -p2-p5 48.4 104.49 SOURCE0 1
o -p2-pe 46.7 145.96 SOURCE0 1
o -p2-pf 46.7 145.96 SOURCE0 1 same as o -p2-pe
o -p2-s 42.8 117.42 SOURCE0 1
o -p2-s4 37.7 106.59 SOURCE0 1
o -p2-s6 38.1 105.04 SOURCE0 1
o -p2-sh 40.8 109.60 SOURCE3 1 0.0000 0.0000
o -p2-ss 40.9 109.60 SOURCE3 1 0.0000 0.0000
oh-p2-oh 45.0 100.10 SOURCE0 1
oh-p2-p2 54.7 107.82 SOURCE3 2 2.6708 2.6708
oh-p2-s 43.1 109.75 SOURCE3 1 0.0000 0.0000
os-p2-os 47.0 98.30 SOURCE0 1
os-p2-p2 57.1 101.46 SOURCE3 1 0.0000 0.0000
os-p2-s 43.9 108.47 SOURCE3 3 1.6089 1.7065
p2-p2-n2 57.6 97.40 SOURCE0 1
p2-p2-p3 64.1 101.73 SOURCE3 1 0.0000 0.0000
p2-p2-p4 63.4 101.98 SOURCE0 1
p2-p2-p5 64.2 99.33 SOURCE0 1
p2-p2-s 54.5 111.28 SOURCE0 1
p2-p2-s4 51.5 95.73 SOURCE0 1
p2-p2-s6 51.6 95.95 SOURCE0 1
p2-p2-sh 50.8 113.94 SOURCE3 3 8.0148 8.5009
p3-p2-p3 59.9 101.00 SOURCE0 1
p3-p2-s 48.1 113.28 SOURCE3 2 6.7035 6.7035
p4-p2-s 49.7 103.89 SOURCE0 1
p5-p2-p5 62.8 89.40 SOURCE0 1
p5-p2-s 50.4 101.21 SOURCE0 1
pe-p2-s 54.5 106.35 SOURCE0 1
pf-p2-s 54.5 106.35 SOURCE0 1 same as pe-p2-s
s -p2-s 44.2 106.60 SOURCE0 1
s -p2-s4 38.9 105.29 SOURCE0 1
s -p2-s6 38.7 106.93 SOURCE0 1
s -p2-sh 40.8 110.73 SOURCE3 2 0.0232 0.0232
s -p2-ss 40.3 114.14 SOURCE3 4 5.9162 5.9223
s4-p2-s4 40.0 85.30 SOURCE0 1
s6-p2-s6 37.4 98.20 SOURCE0 1
sh-p2-sh 41.3 98.50 SOURCE0 1
ss-p2-ss 41.6 97.90 SOURCE0 1
br-p3-br 41.3 103.54 SOURCE3 1 0.0000 0.0000
br-p3-hp 26.9 96.36 SOURCE3 4 0.6701 0.6701
c -p3-c 36.5 100.90 SOURCE3 1 0.0000 0.0000
c -p3-c3 37.6 97.06 SOURCE3 3 1.0833 1.1490
c -p3-hp 27.1 96.55 SOURCE3 6 0.4924 0.5223
c -p3-os 43.9 81.32 SOURCE3 1 0.0000 0.0000
c1-p3-c1 38.5 100.50 SOURCE3 1 0.0000 0.0000
c1-p3-f 40.7 96.90 SOURCE2 1 0.0000 0.0000
c1-p3-hp 28.1 97.67 SOURCE3 2 0.0000 0.0000
c2-p3-c2 37.3 101.77 SOURCE3 3 0.0000 0.0000
c2-p3-hp 27.6 97.85 SOURCE3 4 0.0000 0.0000
c3-p3-c3 37.5 99.66 SOURCE3 40 0.8383 0.9854
c3-p3-ca 37.3 101.94 SOURCE3 2 0.0000 0.0000
c3-p3-cl 35.7 99.89 SOURCE3 1 0.0000 0.0000
c3-p3-f 39.7 97.80 SOURCE2 1 0.0000 0.0000
c3-p3-hp 27.5 97.66 SOURCE3 9 0.2559 0.4096
c3-p3-n 38.8 101.77 SOURCE3 12 2.2839 2.4449
c3-p3-n2 39.9 96.55 SOURCE3 2 0.0000 0.0000
c3-p3-n3 39.3 101.18 SOURCE3 10 1.7890 2.2338
c3-p3-n4 38.6 96.94 SOURCE3 6 0.4540 0.4815
c3-p3-na 39.2 100.17 SOURCE3 4 0.0554 0.0554
c3-p3-nh 38.6 104.50 SOURCE3 2 0.0000 0.0000
c3-p3-no 39.0 96.98 SOURCE3 2 0.0000 0.0000
c3-p3-o 39.3 111.67 SOURCE3 28 3.9148 5.3387
c3-p3-oh 40.6 98.21 SOURCE3 2 0.0000 0.0000
c3-p3-os 40.2 99.53 SOURCE3 3 1.6667 1.7678
c3-p3-p3 45.8 100.31 SOURCE3 18 2.0337 2.1836
c3-p3-p5 45.6 100.90 SOURCE3 10 2.6003 2.7070
c3-p3-s4 37.9 98.88 SOURCE3 8 5.3873 6.2235
c3-p3-s6 37.6 101.18 SOURCE3 12 5.5239 6.4536
c3-p3-sh 37.4 98.71 SOURCE3 2 0.0000 0.0000
c3-p3-ss 37.4 99.37 SOURCE3 2 0.0000 0.0000
ca-p3-ca 37.9 99.86 SOURCE3 1 0.0000 0.0000
ca-p3-hp 27.7 97.50 SOURCE3 2 0.0000 0.0000
cl-p3-cl 33.9 102.82 SOURCE3 1 0.0000 0.0000
cl-p3-f 37.0 99.20 SOURCE2 1 0.0000 0.0000
cl-p3-hp 25.7 96.30 SOURCE3 3 0.5848 0.6203
cx-p3-hp 27.5 95.20 SOURCE2 1 0.0000 0.0000
f -p3-f 43.1 97.40 SOURCE2 8 1.3750 1.6636
f -p3-hp 30.6 96.41 SOURCE3 2 0.0000 0.0000
f -p3-n3 41.9 100.60 SOURCE2 1 0.0000 0.0000
f -p3-os 42.4 102.20 SOURCE2 1 0.0000 0.0000
f -p3-p3 47.1 97.20 SOURCE2 1 0.0000 0.0000
hp-p3-hp 22.0 95.52 SOURCE3 44 1.2944 2.4200
hp-p3-i 23.4 96.19 SOURCE3 4 0.6454 0.6454
hp-p3-n 29.5 95.15 SOURCE3 2 0.0000 0.0000
hp-p3-n2 29.1 98.28 SOURCE3 10 1.6390 1.8860
hp-p3-n3 30.1 94.46 SOURCE3 2 0.0000 0.0000
hp-p3-n4 28.3 93.21 SOURCE3 2 0.0000 0.0000
hp-p3-na 29.2 97.27 SOURCE3 12 0.7938 0.9318
hp-p3-nh 30.2 94.10 SOURCE3 2 0.0000 0.0000
hp-p3-no 28.8 93.06 SOURCE3 2 0.0000 0.0000
hp-p3-o 32.0 101.02 SOURCE3 2 0.0000 0.0000
hp-p3-oh 30.7 95.95 SOURCE3 2 0.0000 0.0000
hp-p3-os 30.4 97.35 SOURCE3 6 2.6706 2.8326
hp-p3-p2 32.4 99.11 SOURCE3 16 2.7761 4.3022
hp-p3-p3 32.1 95.52 SOURCE3 4 0.0844 0.0844
hp-p3-p4 32.0 95.95 SOURCE3 6 0.0461 0.0489
hp-p3-p5 32.1 95.54 SOURCE3 2 0.0000 0.0000
hp-p3-s4 26.9 95.49 SOURCE3 2 0.0000 0.0000
hp-p3-s6 27.4 92.95 SOURCE3 2 0.0000 0.0000
hp-p3-sh 26.5 94.21 SOURCE3 2 0.0000 0.0000
hp-p3-ss 26.6 94.61 SOURCE3 2 0.0000 0.0000
i -p3-i 36.6 105.25 SOURCE3 1 0.0000 0.0000
n -p3-n 40.0 104.58 SOURCE0 1
n -p3-o 42.8 104.99 SOURCE3 4 0.0000 0.0000
n2-p3-n2 40.4 103.46 SOURCE3 1 0.0000 0.0000
n3-p3-n3 39.3 113.80 SOURCE3 1 0.0000 0.0000
n3-p3-o 43.0 107.10 SOURCE3 4 0.0000 0.0000
n3-p3-oh 43.1 98.36 SOURCE0 1
n4-p3-n4 38.5 100.53 SOURCE3 1 0.0000 0.0000
na-p3-na 39.9 106.22 SOURCE0 1
nh-p3-nh 40.1 109.11 SOURCE3 1 0.0000 0.0000
no-p3-no 39.6 98.33 SOURCE3 1 0.0000 0.0000
o -p3-o 43.8 122.18 SOURCE3 2 7.8556 7.8556
o -p3-p3 45.1 116.74 SOURCE3 14 0.5266 0.7525
o -p3-p5 47.0 107.62 SOURCE3 4 0.0000 0.0000
o -p3-s4 38.6 110.70 SOURCE3 4 0.7259 0.7259
o -p3-s6 39.5 106.66 SOURCE3 6 3.2072 3.4017
oh-p3-oh 42.8 104.48 SOURCE3 1 0.0000 0.0000
os-p3-os 42.1 106.65 SOURCE3 1 0.0000 0.0000
p2-p3-p2 59.1 103.58 SOURCE3 1 0.0000 0.0000
p3-p3-p3 57.0 105.31 SOURCE3 4 3.1059 3.5864
p4-p3-p4 58.7 99.09 SOURCE0 1
p5-p3-p5 58.8 99.10 SOURCE3 1 0.0000 0.0000
s -p3-s 34.1 131.32 SOURCE0 1
s4-p3-s4 39.1 98.26 SOURCE3 1 0.0000 0.0000
s6-p3-s6 39.4 97.78 SOURCE3 1 0.0000 0.0000
sh-p3-sh 36.6 107.58 SOURCE3 1 0.0000 0.0000
ss-p3-ss 36.5 109.24 SOURCE3 1 0.0000 0.0000
br-p4-br 41.1 110.41 SOURCE0 1
br-p4-o 37.8 124.80 SOURCE0 1
c2-p4-c2 37.1 104.21 SOURCE0 1
c2-p4-hp 27.7 99.50 SOURCE3 2 0.0000 0.0000
c2-p4-o 39.4 113.59 SOURCE0 1
c3-p4-c3 37.2 102.55 SOURCE3 4 0.0192 0.0192
c3-p4-n 39.0 103.26 SOURCE3 1 0.0000 0.0000
c3-p4-n2 39.1 103.17 SOURCE0 1
c3-p4-n3 39.5 102.37 SOURCE3 1 0.0000 0.0000
c3-p4-n4 37.5 99.57 SOURCE3 1 0.0000 0.0000
c3-p4-na 37.9 117.67 SOURCE3 5 18.6523 19.0404
c3-p4-nh 39.3 102.79 SOURCE3 1 0.0000 0.0000
c3-p4-no 38.2 99.80 SOURCE3 3 0.2028 0.2151
c3-p4-o 38.8 116.44 SOURCE3 25 1.6284 2.6494
c3-p4-oh 41.0 98.56 SOURCE3 2 0.4558 0.4558
c3-p4-os 41.2 98.01 SOURCE3 2 0.0931 0.0931
c3-p4-p2 44.4 109.27 SOURCE0 1
c3-p4-p3 45.1 103.53 SOURCE3 1 0.0000 0.0000
c3-p4-p4 48.1 102.12 SOURCE0 1
c3-p4-p5 44.6 104.15 SOURCE0 1
c3-p4-sh 37.4 100.17 SOURCE3 2 0.0815 0.0815
c3-p4-ss 37.4 101.19 SOURCE0 1
ca-p4-ca 36.8 107.77 SOURCE0 1
ca-p4-o 40.0 111.64 SOURCE0 1
cl-p4-cl 33.8 103.51 SOURCE3 1 0.0000 0.0000
cl-p4-o 36.0 116.53 SOURCE3 2 0.0000 0.0000
hp-p4-hp 22.6 99.21 SOURCE3 4 5.1252 6.4572
hp-p4-o 31.4 109.35 SOURCE3 6 9.0789 10.8284
hp-p4-p3 31.4 98.96 SOURCE3 4 0.0000 0.0000
hp-p4-s 24.3 110.24 SOURCE3 4 4.1081 4.1081
i -p4-i 38.5 113.22 SOURCE3 2 6.7916 6.7916
i -p4-o 37.7 110.22 SOURCE3 4 9.7726 9.7726
n -p4-o 41.0 117.99 SOURCE3 1 0.0000 0.0000
n2-p4-n2 41.5 102.54 SOURCE0 1
n2-p4-o 40.8 120.28 SOURCE0 1
n3-p4-o 42.5 113.27 SOURCE3 1 0.0000 0.0000
n4-p4-o 39.6 107.61 SOURCE3 1 0.0000 0.0000
na-p4-o 45.2 110.60 SOURCE3 5 1.1626 1.3133
nh-p4-nh 43.5 95.30 SOURCE3 1 0.0000 0.0000
nh-p4-o 41.9 115.86 SOURCE3 3 3.0841 3.2712
no-p4-o 39.4 114.69 SOURCE3 3 0.1008 0.1070
o -p4-o 45.1 117.22 SOURCE3 6 2.7792 2.7792
o -p4-oh 42.9 117.39 SOURCE3 4 0.9528 1.0083
o -p4-os 43.1 116.67 SOURCE3 4 0.6527 0.6923
o -p4-p2 44.9 121.35 SOURCE0 1
o -p4-p3 45.6 114.00 SOURCE3 3 0.6282 0.6663
o -p4-p4 48.8 116.43 SOURCE0 1
o -p4-p5 46.0 109.76 SOURCE0 1
o -p4-s 37.3 112.78 SOURCE3 2 0.0000 0.0000
o -p4-s4 35.8 112.19 SOURCE0 1
o -p4-s6 35.2 113.89 SOURCE0 1
o -p4-sh 37.0 118.09 SOURCE0 1
o -p4-ss 37.5 116.14 SOURCE3 4 0.9499 1.0636
oh-p4-oh 45.7 95.71 SOURCE3 1 0.0000 0.0000
os-p4-os 44.7 100.34 SOURCE3 1 0.0000 0.0000
p2-p4-p2 56.5 110.71 SOURCE0 1
p3-p4-p3 54.5 114.98 SOURCE3 1 0.0000 0.0000
p4-p4-p4 61.4 107.38 SOURCE0 1
p5-p4-p5 55.8 107.78 SOURCE0 1
s -p4-s 36.5 106.30 SOURCE3 2 25.0119 25.0119
s4-p4-s4 36.6 96.24 SOURCE0 1
s6-p4-s6 35.2 102.36 SOURCE0 1
sh-p4-sh 38.5 98.81 SOURCE3 1 0.0000 0.0000
ss-p4-ss 37.6 104.41 SOURCE3 1 0.0000 0.0000
br-p5-br 42.0 103.38 SOURCE3 1 0.0000 0.0000
br-p5-o 39.0 114.65 SOURCE3 3 1.0286 1.0910
br-p5-oh 40.9 102.92 SOURCE3 4 0.5468 0.5468
c -p5-c 36.2 104.16 SOURCE0 1
c -p5-o 38.7 113.88 SOURCE0 1
c -p5-oh 39.9 102.12 SOURCE0 1
c1-p5-c1 38.8 102.89 SOURCE3 1 0.0000 0.0000
c1-p5-o 40.3 115.77 SOURCE3 2 0.0000 0.0000
c1-p5-oh 41.4 102.79 SOURCE3 2 0.0000 0.0000
c2-p5-c2 36.8 106.56 SOURCE0 1
c2-p5-o 39.4 114.81 SOURCE0 1
c2-p5-oh 40.7 101.69 SOURCE0 1
c2-p5-os 40.6 103.34 SOURCE0 1
c3-p5-c3 37.0 106.23 SOURCE3 14 2.4917 2.6389
c3-p5-hp 26.9 104.49 SOURCE3 1 0.0000 0.0000
c3-p5-n3 40.0 102.76 SOURCE3 1 0.0000 0.0000
c3-p5-o 39.9 112.50 SOURCE3 23 4.1385 4.4203
c3-p5-oh 40.8 101.56 SOURCE3 17 1.4803 2.1803
c3-p5-os 40.6 103.83 SOURCE3 4 2.0564 2.3806
c3-p5-p4 44.3 106.27 SOURCE0 1
c3-p5-s 37.5 113.40 SOURCE3 4 1.7378 2.0067
c3-p5-ss 37.0 103.76 SOURCE3 1 0.0000 0.0000
ca-p5-ca 37.1 107.53 SOURCE0 1
ca-p5-o 39.9 113.98 SOURCE0 1
ca-p5-oh 41.0 101.77 SOURCE0 1
ca-p5-os 40.9 103.75 SOURCE0 1
cl-p5-cl 33.8 103.70 SOURCE2 1 0.0000 0.0000
cl-p5-o 36.3 115.32 SOURCE3 2 0.0000 0.0000
cl-p5-oh 37.9 102.44 SOURCE3 2 0.0000 0.0000
f -p5-f 42.5 99.96 SOURCE2 4 0.7600 0.9197
f -p5-o 42.3 116.75 SOURCE3 2 0.0000 0.0000
f -p5-oh 43.3 101.98 SOURCE3 2 0.0000 0.0000
f -p5-s 38.1 117.40 SOURCE2 1 0.0000 0.0000
ho-p5-os 7.9 102.31 SOURCE0 1
hp-p5-hp 21.4 101.09 SOURCE3 4 1.1290 1.3036
hp-p5-o 30.2 116.58 SOURCE3 7 1.0523 1.3282
hp-p5-oh 30.6 101.45 SOURCE3 5 0.7264 0.9084
hp-p5-s 26.0 119.20 SOURCE2 1 0.0000 0.0000
i -p5-i 35.9 107.17 SOURCE3 1 0.0000 0.0000
i -p5-o 33.0 115.93 SOURCE3 3 0.0392 0.0415
i -p5-oh 35.4 102.26 SOURCE3 4 1.9577 1.9577
n -p5-n 41.7 103.09 SOURCE3 1 0.0000 0.0000
n -p5-o 42.1 115.26 SOURCE3 4 1.4228 1.6532
n -p5-oh 43.1 102.44 SOURCE3 4 0.0999 0.0999
n -p5-os 43.8 100.48 SOURCE3 2 0.0000 0.0000
n2-p5-n2 44.0 106.34 SOURCE0 1
n2-p5-o 44.3 113.53 SOURCE0 1
n2-p5-oh 44.7 102.40 SOURCE0 1
n3-p5-n3 43.8 99.11 SOURCE3 1 0.0000 0.0000
n3-p5-o 43.2 113.54 SOURCE3 7 5.0248 5.6747
n3-p5-oh 43.4 104.18 SOURCE3 6 0.4123 0.4373
n3-p5-os 44.9 98.88 SOURCE3 2 0.0000 0.0000
n4-p5-n4 39.2 102.20 SOURCE3 1 0.0000 0.0000
n4-p5-o 41.1 109.78 SOURCE3 5 2.6856 2.7519
n4-p5-oh 42.2 98.48 SOURCE3 6 0.3869 0.4104
n4-p5-os 43.3 94.55 SOURCE3 2 0.0000 0.0000
na-p5-na 40.6 108.57 SOURCE3 1 0.0000 0.0000
na-p5-o 42.4 113.43 SOURCE3 11 0.7963 0.8968
na-p5-oh 43.1 102.07 SOURCE3 16 1.2552 1.4144
na-p5-os 43.2 103.06 SOURCE3 4 0.7463 0.7463
nh-p5-nh 43.5 99.51 SOURCE3 1 0.0000 0.0000
nh-p5-o 42.1 118.91 SOURCE3 3 1.2480 1.3237
nh-p5-oh 43.4 103.81 SOURCE3 2 0.0000 0.0000
nh-p5-os 44.4 100.51 SOURCE3 2 0.0000 0.0000
no-p5-no 40.4 95.68 SOURCE3 1 0.0000 0.0000
no-p5-o 40.5 112.75 SOURCE3 4 3.3675 3.3684
no-p5-oh 41.6 101.35 SOURCE3 2 0.0000 0.0000
no-p5-os 41.7 101.70 SOURCE3 4 0.0565 0.0565
o -p5-o 46.0 115.80 SOURCE3 17 4.6921 5.7902
o -p5-oh 43.8 115.03 SOURCE3 86 3.5330 4.9414
o -p5-os 44.0 116.09 SOURCE3 35 2.3321 3.2062
o -p5-p2 46.2 114.60 SOURCE0 1
o -p5-p3 45.4 115.48 SOURCE3 9 1.7451 2.1084
o -p5-p4 45.1 114.66 SOURCE0 1
o -p5-p5 49.1 113.44 SOURCE0 1
o -p5-s 40.5 116.94 SOURCE3 3 2.7818 2.9506
o -p5-s4 39.6 110.23 SOURCE0 1
o -p5-s6 39.3 111.75 SOURCE0 1
o -p5-sh 38.1 114.56 SOURCE3 3 1.6636 1.7645
o -p5-ss 38.0 112.46 SOURCE3 6 2.2289 2.7392
oh-p5-oh 44.6 102.45 SOURCE3 39 1.8849 2.4223
oh-p5-os 44.9 102.37 SOURCE3 8 1.0873 1.5063
oh-p5-p2 48.2 103.53 SOURCE0 1
oh-p5-p3 47.5 103.83 SOURCE3 13 0.4174 0.4303
oh-p5-p4 47.6 101.79 SOURCE0 1
oh-p5-p5 51.4 100.45 SOURCE0 1
oh-p5-s 42.2 102.88 SOURCE3 3 1.5127 1.6044
oh-p5-s4 40.3 103.24 SOURCE0 1
oh-p5-s6 40.7 101.48 SOURCE0 1
oh-p5-sh 40.0 101.41 SOURCE3 2 0.0000 0.0000
oh-p5-ss 39.0 104.33 SOURCE3 6 1.8962 2.0112
os-p5-os 45.2 102.46 SOURCE3 16 2.7156 3.4477
os-p5-p3 47.7 103.67 SOURCE3 2 0.0000 0.0000
os-p5-p5 50.6 104.48 SOURCE0 1
os-p5-s4 40.6 102.52 SOURCE0 1
os-p5-s6 40.7 101.89 SOURCE0 1
os-p5-sh 39.5 104.59 SOURCE3 2 0.0000 0.0000
os-p5-ss 39.9 100.24 SOURCE3 3 5.9143 6.2730
p2-p5-p2 57.4 107.14 SOURCE0 1
p3-p5-p3 57.0 105.23 SOURCE3 3 4.8106 5.1024
p4-p5-p4 57.4 101.62 SOURCE0 1
p5-p5-p5 59.4 112.72 SOURCE0 1
s -p5-s 39.4 114.13 SOURCE3 1 0.0000 0.0000
s6-p5-s6 38.6 105.18 SOURCE0 1
sh-p5-sh 38.0 104.56 SOURCE3 1 0.0000 0.0000
sh-p5-ss 37.3 107.13 SOURCE0 1
ss-p5-ss 36.6 109.61 SOURCE3 1 0.0000 0.0000
cd-pc-n 42.8 90.80 SOURCE3 3 2.2084 2.3423
cc-pd-n 42.8 90.80 SOURCE3 3 same as cd-pc-n
cd-pc-na 43.0 90.18 SOURCE3 81 2.4347 2.7619
cc-pd-na 43.0 90.18 SOURCE3 81 same as cd-pc-na
c -pe-c2 38.6 97.30 SOURCE3 3 0.0316 0.0335
c -pf-c2 38.6 97.30 SOURCE3 3 same as c -pe-c2
c2-pe-ca 38.8 101.44 SOURCE3 3 0.6764 0.7177
c2-pf-ca 38.8 101.44 SOURCE3 3 same as c2-pe-ca
c2-pe-ce 38.7 103.01 SOURCE3 4 1.4470 1.4470
c2-pf-cf 38.7 103.01 SOURCE3 4 same as c2-pe-ce
c2-pe-cg 40.8 104.03 SOURCE3 3 3.6524 3.8740
c2-pf-ch 40.8 104.03 SOURCE3 3 same as c2-pe-cg
c2-pe-n2 44.9 94.14 SOURCE0 1
c2-pf-n2 44.9 94.14 SOURCE0 1 same as c2-pe-n2
c2-pe-ne 41.8 98.70 SOURCE3 12 3.8876 5.3383
c2-pf-nf 41.8 98.70 SOURCE3 12 same as c2-pe-ne
c2-pe-o 41.1 115.16 SOURCE3 2 0.0149 0.0149
c2-pf-o 41.1 115.16 SOURCE3 2 same as c2-pe-o
c2-pe-p2 50.9 107.82 SOURCE0 1
c2-pf-p2 50.9 107.82 SOURCE0 1 same as c2-pe-p2
c2-pe-pe 48.2 102.99 SOURCE3 9 7.0590 8.2860
c2-pf-pf 48.2 102.99 SOURCE3 9 same as c2-pe-pe
c2-pe-px 51.1 97.37 SOURCE3 4 0.5674 0.6655
c2-pf-px 51.1 97.37 SOURCE3 4 same as c2-pe-px
c2-pe-py 50.9 96.71 SOURCE3 4 0.9336 1.2755
c2-pf-py 50.9 96.71 SOURCE3 4 same as c2-pe-py
c2-pe-s 41.1 111.16 SOURCE3 2 0.0000 0.0000
c2-pf-s 41.1 111.16 SOURCE3 2 same as c2-pe-s
c2-pe-sx 38.5 95.11 SOURCE3 4 0.2597 0.2676
c2-pf-sx 38.5 95.11 SOURCE3 4 same as c2-pe-sx
c2-pe-sy 37.8 95.56 SOURCE3 2 0.0462 0.0462
c2-pf-sy 37.8 95.56 SOURCE3 2 same as c2-pe-sy
ca-pe-n2 41.0 102.03 SOURCE3 1 0.0000 0.0000
ca-pf-n2 41.0 102.03 SOURCE3 1 same as ca-pe-n2
ca-pe-o 40.4 106.88 SOURCE3 2 0.0018 0.0018
ca-pf-o 40.4 106.88 SOURCE3 2 same as ca-pe-o
ca-pe-p2 51.0 100.79 SOURCE3 1 0.0000 0.0000
ca-pf-p2 51.0 100.79 SOURCE3 1 same as ca-pe-p2
ca-pe-pf 48.4 99.70 SOURCE3 2 0.0000 0.0000
ca-pf-pe 48.4 99.70 SOURCE3 2 0.0000 0.0000
ca-pe-s 40.1 107.93 SOURCE3 1 0.0000 0.0000
ca-pf-s 40.1 107.93 SOURCE3 1 same as ca-pe-s
ce-pe-n2 41.4 100.55 SOURCE3 1 0.0000 0.0000
cf-pf-n2 41.4 100.55 SOURCE3 1 same as ce-pe-n2
ce-pe-o 40.5 107.44 SOURCE3 1 0.0000 0.0000
cf-pf-o 40.5 107.44 SOURCE3 1 same as ce-pe-o
ce-pe-p2 51.4 99.56 SOURCE3 1 0.0000 0.0000
cf-pf-p2 51.4 99.56 SOURCE3 1 same as ce-pe-p2
ce-pe-s 40.7 105.54 SOURCE3 1 0.0000 0.0000
cf-pf-s 40.7 105.54 SOURCE3 1 same as ce-pe-s
cg-pe-n2 44.3 101.79 SOURCE3 1 0.0000 0.0000
ch-pf-n2 44.3 101.79 SOURCE3 1 same as cg-pe-n2
cg-pe-o 43.6 107.62 SOURCE3 1 0.0000 0.0000
ch-pf-o 43.6 107.62 SOURCE3 1 same as cg-pe-o
cg-pe-p2 52.5 104.68 SOURCE3 2 5.1435 5.1435
ch-pf-p2 52.5 104.68 SOURCE3 2 same as cg-pe-p2
cg-pe-s 42.3 108.60 SOURCE3 4 2.6981 2.6981
ch-pf-s 42.3 108.60 SOURCE3 4 same as cg-pe-s
n2-pe-n2 45.3 108.14 SOURCE0 1
n2-pf-n2 45.3 108.14 SOURCE0 1 same as n2-pe-n2
n2-pe-ne 42.9 106.80 SOURCE3 6 3.8963 4.5981
n2-pf-nf 42.9 106.80 SOURCE3 6 same as n2-pe-ne
n2-pe-o 44.3 115.39 SOURCE3 1 0.0000 0.0000
n2-pf-o 44.3 115.39 SOURCE3 1 same as n2-pe-o
n2-pe-p2 52.9 111.60 SOURCE0 1
n2-pf-p2 52.9 111.60 SOURCE0 1 same as n2-pe-p2
n2-pe-pe 48.7 109.40 SOURCE3 1 0.0000 0.0000
n2-pf-pf 48.7 109.40 SOURCE3 1 same as n2-pe-pe
n2-pe-px 50.3 110.30 SOURCE3 3 5.7085 6.0548
n2-pf-px 50.3 110.30 SOURCE3 3 same as n2-pe-px
n2-pe-py 54.1 93.68 SOURCE3 1 0.0000 0.0000
n2-pf-py 54.1 93.68 SOURCE3 1 same as n2-pe-py
n2-pe-s 42.9 114.84 SOURCE3 3 3.4424 3.6512
n2-pf-s 42.9 114.84 SOURCE3 3 same as n2-pe-s
n2-pe-sx 39.4 97.83 SOURCE3 1 0.0000 0.0000
n2-pf-sx 39.4 97.83 SOURCE3 1 same as n2-pe-sx
n2-pe-sy 38.6 98.14 SOURCE3 1 0.0000 0.0000
n2-pf-sy 38.6 98.14 SOURCE3 1 same as n2-pe-sy
ne-pe-o 42.7 110.24 SOURCE3 3 3.3676 3.8478
nf-pf-o 42.7 110.24 SOURCE3 3 same as ne-pe-o
ne-pe-p2 52.8 104.48 SOURCE3 2 7.1207 7.1207
nf-pf-p2 52.8 104.48 SOURCE3 2 same as ne-pe-p2
ne-pe-s 42.2 109.19 SOURCE3 5 2.9509 3.6708
nf-pf-s 42.2 109.19 SOURCE3 5 same as ne-pe-s
o -pe-o 44.0 119.96 SOURCE3 1 0.0000 0.0000
o -pf-o 44.0 119.96 SOURCE3 1 same as o -pe-o
o -pe-p2 52.7 114.23 SOURCE3 1 0.0000 0.0000
o -pf-p2 52.7 114.23 SOURCE3 1 same as o -pe-p2
o -pe-pe 42.5 145.96 SOURCE3 1 0.0000 0.0000
o -pf-pf 42.5 145.96 SOURCE3 1 same as o -pe-pe
o -pe-px 52.1 104.37 SOURCE3 1 0.0000 0.0000
o -pf-px 52.1 104.37 SOURCE3 1 same as o -pe-px
o -pe-py 51.6 104.49 SOURCE3 1 0.0000 0.0000
o -pf-py 51.6 104.49 SOURCE3 1 same as o -pe-py
o -pe-s 42.9 117.42 SOURCE3 2 0.0426 0.0426
o -pf-s 42.9 117.42 SOURCE3 2 same as o -pe-s
o -pe-sx 38.0 106.59 SOURCE3 1 0.0000 0.0000
o -pf-sx 38.0 106.59 SOURCE3 1 same as o -pe-sx
o -pe-sy 37.6 105.04 SOURCE3 1 0.0000 0.0000
o -pf-sy 37.6 105.04 SOURCE3 1 same as o -pe-sy
p2-pe-pe 65.6 98.24 SOURCE3 1 0.0000 0.0000
p2-pf-pf 65.6 98.24 SOURCE3 1 same as p2-pe-pe
p2-pe-px 64.1 108.28 SOURCE3 2 6.2959 6.2959
p2-pf-px 64.1 108.28 SOURCE3 2 same as p2-pe-px
p2-pe-py 63.0 110.87 SOURCE3 3 7.6976 8.1645
p2-pf-py 63.0 110.87 SOURCE3 3 same as p2-pe-py
p2-pe-s 53.4 111.28 SOURCE3 1 0.0000 0.0000
p2-pf-s 53.4 111.28 SOURCE3 1 same as p2-pe-s
p2-pe-sx 51.3 95.73 SOURCE3 1 0.0000 0.0000
p2-pf-sx 51.3 95.73 SOURCE3 1 same as p2-pe-sx
p2-pe-sy 50.5 95.95 SOURCE3 1 0.0000 0.0000
p2-pf-sy 50.5 95.95 SOURCE3 1 same as p2-pe-sy
pe-pe-s 50.4 107.91 SOURCE3 2 1.5577 1.5577
pf-pf-s 50.4 107.91 SOURCE3 2 same as pe-pe-s
px-pe-s 52.0 107.62 SOURCE3 2 3.7266 3.7266
px-pf-s 52.0 107.62 SOURCE3 2 same as px-pe-s
py-pe-s 51.4 108.73 SOURCE3 3 5.0158 5.3201
py-pf-s 51.4 108.73 SOURCE3 3 same as py-pe-s
s -pe-s 34.4 178.44 SOURCE3 1 0.0000 0.0000
s -pf-s 34.4 178.44 SOURCE3 1 same as s -pe-s
s -pe-sx 38.7 108.32 SOURCE3 2 3.0318 3.0318
s -pf-sx 38.7 108.32 SOURCE3 2 same as s -pe-sx
s -pe-sy 38.4 106.93 SOURCE3 1 0.0000 0.0000
s -pf-sy 38.4 106.93 SOURCE3 1 same as s -pe-sy
c -px-c3 36.7 101.72 SOURCE3 1 0.0000 0.0000
c -px-o 38.0 114.47 SOURCE3 1 0.0000 0.0000
c3-px-ca 37.0 104.79 SOURCE3 1 0.0000 0.0000
c3-px-ce 37.0 104.86 SOURCE3 4 0.5282 0.6354
c3-px-cf 37.0 104.86 SOURCE3 4 same as c3-px-ce
c3-px-ne 39.5 102.46 SOURCE3 7 1.2108 1.8685
c3-px-nf 39.5 102.46 SOURCE3 7 same as c3-px-ne
c3-px-o 39.4 113.68 SOURCE3 28 3.8637 4.8990
c3-px-pe 47.8 105.73 SOURCE3 10 3.6317 4.4059
c3-px-pf 47.8 105.73 SOURCE3 10 same as c3-px-pe
c3-px-py 45.5 103.11 SOURCE3 3 0.8183 0.8680
c3-px-sx 36.1 99.55 SOURCE3 1 0.0000 0.0000
c3-px-sy 35.3 103.41 SOURCE3 1 0.0000 0.0000
ca-px-ca 37.1 104.15 SOURCE3 2 3.6168 3.6168
ca-px-o 40.5 107.50 SOURCE3 5 5.5918 5.7355
ce-px-ce 37.1 104.21 SOURCE3 1 0.0000 0.0000
cf-px-cf 37.1 104.21 SOURCE3 1 same as ce-px-ce
ce-px-o 39.4 113.79 SOURCE3 6 0.3605 0.3877
cf-px-o 39.4 113.79 SOURCE3 6 same as ce-px-o
ne-px-ne 41.9 103.22 SOURCE3 2 0.6807 0.6807
nf-px-nf 41.9 103.22 SOURCE3 2 same as ne-px-ne
ne-px-o 42.3 114.13 SOURCE3 11 6.5928 8.9737
nf-px-o 42.3 114.13 SOURCE3 11 same as ne-px-o
o -px-pe 49.4 116.50 SOURCE3 12 5.9082 8.2925
o -px-pf 49.4 116.50 SOURCE3 12 same as o -px-pe
o -px-py 45.9 114.20 SOURCE3 5 1.2921 1.7165
o -px-sx 35.8 112.81 SOURCE3 3 0.8296 0.8799
o -px-sy 35.6 113.54 SOURCE3 3 0.4723 0.5010
pe-px-pe 61.4 110.71 SOURCE3 1 0.0000 0.0000
pf-px-pf 61.4 110.71 SOURCE3 1 same as pe-px-pe
py-px-py 56.7 107.78 SOURCE3 1 0.0000 0.0000
sx-px-sx 36.8 96.24 SOURCE3 1 0.0000 0.0000
sy-px-sy 35.5 102.36 SOURCE3 1 0.0000 0.0000
c -py-c 36.2 104.20 SOURCE3 1 0.0000 0.0000
c -py-c3 35.7 110.36 SOURCE3 1 0.0000 0.0000
c -py-o 38.5 115.25 SOURCE3 6 1.8195 2.6519
c -py-oh 40.0 102.14 SOURCE3 6 1.0044 1.0654
c -py-os 41.3 95.74 SOURCE3 3 8.5794 9.0999
c3-py-n4 37.3 103.83 SOURCE3 4 0.0000 0.0000
c3-py-na 38.8 106.89 SOURCE3 2 0.0000 0.0000
c3-py-o 38.9 117.87 SOURCE3 13 2.2138 2.3554
c3-py-oh 41.2 100.16 SOURCE3 2 0.0000 0.0000
c3-py-os 40.2 105.39 SOURCE3 1 0.0000 0.0000
c3-py-px 44.9 106.27 SOURCE3 2 0.0000 0.0000
c3-py-py 43.5 113.97 SOURCE3 10 1.4783 1.6346
c3-py-sx 34.7 106.36 SOURCE3 4 0.0000 0.0000
ca-py-ca 37.0 107.55 SOURCE3 1 0.0000 0.0000
ca-py-o 39.8 113.98 SOURCE3 3 0.5006 0.5309
ca-py-oh 41.1 101.78 SOURCE3 2 0.0000 0.0000
ca-py-os 40.7 103.75 SOURCE3 2 0.0000 0.0000
ce-py-ce 37.3 106.54 SOURCE3 1 0.0000 0.0000
cf-py-cf 37.3 106.54 SOURCE3 1 same as ce-py-ce
ce-py-o 40.2 112.16 SOURCE3 5 3.1814 3.2594
cf-py-o 40.2 112.16 SOURCE3 5 same as ce-py-o
ce-py-oh 40.6 104.77 SOURCE3 6 2.0602 2.1852
cf-py-oh 40.6 104.77 SOURCE3 6 same as ce-py-oh
ce-py-os 40.8 103.34 SOURCE3 2 0.0000 0.0000
cf-py-os 40.8 103.34 SOURCE3 2 same as ce-py-os
n4-py-o 38.8 115.58 SOURCE3 4 0.0000 0.0000
n4-py-py 63.2 55.10 SOURCE3 4 0.0000 0.0000
na-py-o 40.8 122.40 SOURCE3 2 0.0000 0.0000
na-py-py 67.7 50.88 SOURCE3 2 0.0000 0.0000
ne-py-ne 40.9 106.29 SOURCE3 1 0.0000 0.0000
nf-py-nf 40.9 106.29 SOURCE3 1 same as ne-py-ne
ne-py-o 42.3 113.21 SOURCE3 15 3.5046 3.8894
nf-py-o 42.3 113.21 SOURCE3 15 same as ne-py-o
ne-py-oh 42.6 104.70 SOURCE3 26 2.5109 2.7513
nf-py-oh 42.6 104.70 SOURCE3 26 same as ne-py-oh
ne-py-os 43.3 101.33 SOURCE3 2 0.0000 0.0000
nf-py-os 43.3 101.33 SOURCE3 2 same as ne-py-os
o -py-oh 43.7 116.14 SOURCE3 79 1.6546 2.1455
o -py-os 43.6 116.79 SOURCE3 17 1.1002 1.3534
o -py-pe 49.5 114.56 SOURCE3 12 2.8971 3.6114
o -py-pf 49.5 114.56 SOURCE3 12 same as o -py-pe
o -py-px 46.5 111.37 SOURCE3 5 0.3464 0.3803
o -py-py 45.0 120.43 SOURCE3 16 5.2423 6.0629
o -py-sx 34.7 118.56 SOURCE3 7 6.2302 6.2976
o -py-sy 37.0 111.71 SOURCE3 5 1.0701 1.1937
oh-py-oh 45.1 101.78 SOURCE3 35 1.6164 2.2937
oh-py-pe 51.0 104.84 SOURCE3 22 1.8517 2.0337
oh-py-pf 51.0 104.84 SOURCE3 22 same as oh-py-pe
oh-py-px 47.7 104.30 SOURCE3 8 1.0656 1.2772
oh-py-py 48.9 100.45 SOURCE3 6 0.0000 0.0000
oh-py-sx 37.4 100.94 SOURCE3 4 0.0000 0.0000
oh-py-sy 38.5 101.47 SOURCE3 6 0.2348 0.2490
os-py-os 45.1 101.25 SOURCE3 8 1.4909 2.0860
os-py-py 47.9 104.48 SOURCE3 4 0.0000 0.0000
os-py-sx 36.9 103.86 SOURCE3 2 0.0000 0.0000
os-py-sy 38.4 102.12 SOURCE3 2 0.0000 0.0000
pe-py-pe 61.8 107.14 SOURCE3 1 0.0000 0.0000
pf-py-pf 61.8 107.14 SOURCE3 1 same as pe-py-pe
py-py-py 55.8 112.70 SOURCE3 1 0.0000 0.0000
py-py-sx 58.7 61.54 SOURCE3 4 0.0000 0.0000
sy-py-sy 36.1 105.17 SOURCE3 1 0.0000 0.0000
c1-s2-o 65.8 117.25 SOURCE3 1 0.0000 0.0000
c2-s2-n2 68.7 110.84 SOURCE3 1 0.0000 0.0000
c2-s2-o 66.2 114.70 SOURCE2 1 0.0000 0.0000
cl-s2-n1 53.4 117.70 SOURCE2 1 0.0000 0.0000
f -s2-n1 66.1 116.90 SOURCE2 1 0.0000 0.0000
n2-s2-o 67.9 121.20 SOURCE2 2 0.8000 0.8000
o -s2-o 68.0 116.17 SOURCE3 1 0.0000 0.0000
o -s2-s 63.8 118.30 SOURCE2 1 0.0000 0.0000
s -s2-s 63.5 115.04 SOURCE3 1 0.0000 0.0000
br-s4-br 64.6 98.02 SOURCE0 1
br-s4-c3 62.2 92.98 SOURCE3 1 0.0000 0.0000
br-s4-o 59.2 112.07 SOURCE3 1 0.0000 0.0000
c -s4-c 63.3 86.83 SOURCE0 1
c -s4-c3 61.5 95.07 SOURCE0 1
c -s4-o 64.0 106.17 SOURCE0 1
c1-s4-c1 65.4 93.55 SOURCE3 1 0.0000 0.0000
c1-s4-o 66.0 110.36 SOURCE3 2 0.0000 0.0000
c2-s4-c2 62.0 102.29 SOURCE0 1
c2-s4-c3 63.5 94.95 SOURCE0 1
c2-s4-o 66.6 107.09 SOURCE0 1
c3-s4-c3 62.1 96.82 SOURCE3 11 1.3798 1.5580
c3-s4-ca 63.0 95.00 SOURCE0 1
c3-s4-f 66.3 91.70 SOURCE3 1 0.0000 0.0000
c3-s4-hs 46.5 90.60 SOURCE3 1 0.0000 0.0000
c3-s4-i 52.9 90.53 SOURCE3 1 0.0000 0.0000
c3-s4-n 64.3 96.07 SOURCE3 4 0.8172 1.0354
c3-s4-n2 69.1 90.59 SOURCE0 1
c3-s4-n3 65.2 94.49 SOURCE3 4 1.5239 1.5570
c3-s4-n4 62.0 92.47 SOURCE3 1 0.0000 0.0000
c3-s4-na 65.1 93.07 SOURCE3 10 1.5730 1.8813
c3-s4-nh 64.5 97.08 SOURCE3 1 0.0000 0.0000
c3-s4-no 62.5 89.53 SOURCE3 1 0.0000 0.0000
c3-s4-o 65.6 106.21 SOURCE3 60 1.3147 2.0426
c3-s4-oh 67.3 93.88 SOURCE3 1 0.0000 0.0000
c3-s4-os 68.2 90.06 SOURCE3 4 0.3752 0.4484
c3-s4-p2 76.4 94.37 SOURCE0 1
c3-s4-p3 78.2 96.54 SOURCE3 4 1.1521 1.3634
c3-s4-p4 73.7 97.40 SOURCE0 1
c3-s4-p5 78.3 99.18 SOURCE0 1
c3-s4-s 61.3 98.72 SOURCE3 2 0.0185 0.0185
c3-s4-s4 64.3 89.50 SOURCE0 1
c3-s4-s6 61.6 97.48 SOURCE0 1
c3-s4-sh 60.7 94.66 SOURCE3 1 0.0000 0.0000
c3-s4-ss 60.6 95.31 SOURCE3 3 1.3294 1.4101
ca-s4-ca 63.3 95.21 SOURCE0 1
ca-s4-o 66.0 106.63 SOURCE0 1
cl-s4-cl 53.9 97.68 SOURCE3 1 0.0000 0.0000
cl-s4-o 58.1 108.34 SOURCE3 2 0.0000 0.0000
cx-s4-cx 86.7 48.80 SOURCE2 1 0.0000 0.0000
cx-s4-o 64.1 110.00 SOURCE2 1 0.0000 0.0000
f -s4-f 70.0 92.71 SOURCE2 3 0.1400 0.1490
f -s4-o 70.1 106.81 SOURCE2 2 0.0100 0.0100
f -s4-s 59.8 107.50 SOURCE2 1 0.0000 0.0000
hn-s4-hs 10.2 86.99 SOURCE0 1
hs-s4-hs 37.8 87.00 SOURCE3 2 0.0202 0.0202
hs-s4-o 49.8 110.27 SOURCE3 5 0.1523 0.1908
i -s4-i 54.4 97.29 SOURCE0 1
i -s4-o 47.3 113.91 SOURCE3 1 0.0000 0.0000
n -s4-n 68.0 91.30 SOURCE0 1
n -s4-o 68.1 105.70 SOURCE3 4 1.5958 1.6857
n2-s4-n2 75.8 90.17 SOURCE0 1
n2-s4-o 72.1 107.57 SOURCE0 1
n3-s4-n3 68.9 91.19 SOURCE3 1 0.0000 0.0000
n3-s4-o 67.6 109.07 SOURCE3 6 1.7576 2.3605
n4-s4-n4 60.4 94.61 SOURCE3 1 0.0000 0.0000
n4-s4-o 63.2 104.91 SOURCE3 3 0.4120 0.4370
na-s4-na 63.6 103.10 SOURCE0 1
na-s4-o 66.5 109.75 SOURCE3 10 2.2612 2.6919
nh-s4-nh 69.0 92.24 SOURCE3 1 0.0000 0.0000
nh-s4-o 68.4 107.54 SOURCE3 3 0.0378 0.0401
no-s4-no 63.6 83.40 SOURCE3 1 0.0000 0.0000
no-s4-o 62.9 103.58 SOURCE3 3 1.4245 1.5109
o -s4-o 74.4 110.61 SOURCE3 5 3.5677 3.6413
o -s4-oh 71.3 106.38 SOURCE3 3 0.9318 0.9883
o -s4-os 69.7 109.02 SOURCE3 8 1.3833 1.5005
o -s4-p2 76.2 106.77 SOURCE0 1
o -s4-p3 79.8 106.51 SOURCE3 8 2.6099 4.0943
o -s4-p4 75.4 103.36 SOURCE0 1
o -s4-p5 85.3 96.95 SOURCE0 1
o -s4-s 61.7 112.22 SOURCE3 4 2.8682 2.8682
o -s4-s4 63.8 104.55 SOURCE0 1
o -s4-s6 64.3 102.84 SOURCE0 1
o -s4-sh 60.6 107.51 SOURCE3 3 0.7081 0.7511
o -s4-ss 60.1 109.49 SOURCE3 5 1.4035 1.8509
oh-s4-oh 70.1 100.34 SOURCE0 1
os-s4-os 71.3 93.68 SOURCE3 2 2.4166 2.4166
p2-s4-p2 98.2 92.62 SOURCE0 1
p3-s4-p3 101.4 95.71 SOURCE3 2 1.2239 1.2239
p5-s4-p5 104.7 93.86 SOURCE0 1
s -s4-s 59.9 108.08 SOURCE3 1 0.0000 0.0000
s4-s4-s4 65.4 90.17 SOURCE0 1
s4-s4-s6 65.4 90.17 SOURCE0 1
s6-s4-s6 64.2 93.52 SOURCE0 1
sh-s4-sh 58.8 102.76 SOURCE3 1 0.0000 0.0000
sh-s4-ss 58.9 102.64 SOURCE0 1
ss-s4-ss 61.1 95.47 SOURCE3 1 0.0000 0.0000
br-s6-br 67.1 101.57 SOURCE3 1 0.0000 0.0000
br-s6-c3 63.2 98.99 SOURCE3 1 0.0000 0.0000
br-s6-f 63.1 100.60 SOURCE2 1 0.0000 0.0000
br-s6-o 63.9 107.58 SOURCE3 6 0.2828 0.3000
c -s6-c 59.1 99.82 SOURCE0 1
c -s6-c3 60.1 101.24 SOURCE0 1
c -s6-o 64.0 107.97 SOURCE0 1
c -s6-os 64.4 102.12 SOURCE0 1
c1-s6-c1 64.1 99.99 SOURCE3 1 0.0000 0.0000
c1-s6-o 68.1 108.23 SOURCE3 4 0.0000 0.0000
c2-s6-c2 61.9 102.75 SOURCE0 1
c2-s6-c3 61.2 104.05 SOURCE0 1
c2-s6-o 67.5 106.58 SOURCE0 1
c3-s6-c3 61.4 102.83 SOURCE3 7 1.1315 1.2531
c3-s6-ca 61.5 103.17 SOURCE0 1
c3-s6-f 65.7 97.11 SOURCE3 1 0.0000 0.0000
c3-s6-hs 44.9 100.62 SOURCE3 1 0.0000 0.0000
c3-s6-i 50.8 97.74 SOURCE3 1 0.0000 0.0000
c3-s6-n 63.5 102.97 SOURCE3 4 0.8504 0.8785
c3-s6-n2 65.3 107.47 SOURCE3 3 0.1592 0.1689
c3-s6-n3 65.2 102.92 SOURCE3 3 0.8719 0.9248
c3-s6-n4 61.3 99.40 SOURCE3 3 0.4426 0.4695
c3-s6-na 63.7 102.81 SOURCE3 10 2.6278 3.1256
c3-s6-nh 64.8 101.13 SOURCE3 1 0.0000 0.0000
c3-s6-no 60.1 99.57 SOURCE3 1 0.0000 0.0000
c3-s6-o 66.6 108.32 SOURCE3 112 1.2779 1.8014
c3-s6-oh 68.6 95.95 SOURCE3 1 0.0000 0.0000
c3-s6-os 68.9 95.65 SOURCE3 4 1.0005 1.0632
c3-s6-p2 72.5 106.47 SOURCE0 1
c3-s6-p3 76.2 103.40 SOURCE3 3 0.8029 0.8516
c3-s6-p4 71.1 104.12 SOURCE0 1
c3-s6-p5 77.2 103.46 SOURCE0 1
c3-s6-s 60.7 104.50 SOURCE3 1 0.0000 0.0000
c3-s6-s4 61.8 98.10 SOURCE0 1
c3-s6-s6 60.6 101.95 SOURCE0 1
c3-s6-sh 60.1 101.84 SOURCE3 1 0.0000 0.0000
c3-s6-ss 59.7 102.47 SOURCE3 3 1.6453 1.7451
ca-s6-ca 61.8 103.08 SOURCE0 1
ca-s6-o 67.3 107.49 SOURCE0 1
cl-s6-cl 52.9 101.25 SOURCE3 1 0.0000 0.0000
cl-s6-f 57.9 99.00 SOURCE2 1 0.0000 0.0000
cl-s6-o 58.5 107.66 SOURCE3 4 0.0000 0.0000
cx-s6-cx 86.2 54.70 SOURCE2 1 0.0000 0.0000
f -s6-f 70.8 94.70 SOURCE2 3 0.9333 0.9899
f -s6-o 72.4 106.48 SOURCE3 2 0.0000 0.0000
hs-s6-hs 35.8 99.02 SOURCE3 2 0.0595 0.0595
hs-s6-o 51.9 107.60 SOURCE3 10 0.0263 0.0343
i -s6-i 53.9 99.25 SOURCE0 1
i -s6-o 47.7 109.74 SOURCE3 2 0.0000 0.0000
n -s6-n 65.5 104.16 SOURCE0 1
n -s6-o 70.2 105.91 SOURCE3 8 0.2938 0.2953
n2-s6-n2 76.1 98.61 SOURCE0 1
n2-s6-o 72.6 116.41 SOURCE3 3 4.7923 5.0830
n2-s6-oh 72.1 106.96 SOURCE3 2 0.0000 0.0000
n2-s6-os 73.7 103.25 SOURCE0 1
n3-s6-n3 69.5 104.28 SOURCE3 2 6.7537 6.7537
n3-s6-o 72.9 106.80 SOURCE3 14 1.7070 1.7908
n4-s6-n4 60.0 101.85 SOURCE3 1 0.0000 0.0000
n4-s6-o 65.8 102.92 SOURCE3 10 1.5005 1.5434
na-s6-na 67.7 98.04 SOURCE0 1
na-s6-o 70.5 105.67 SOURCE3 20 0.6876 0.8019
nh-s6-nh 70.4 94.56 SOURCE3 1 0.0000 0.0000
nh-s6-o 70.3 109.12 SOURCE3 6 0.9009 0.9556
no-s6-no 61.2 91.63 SOURCE3 1 0.0000 0.0000
no-s6-o 62.7 107.43 SOURCE3 6 1.4608 1.5494
o -s6-o 74.6 119.82 SOURCE3 84 4.1358 5.2345
o -s6-oh 74.1 108.21 SOURCE3 18 0.5949 0.7437
o -s6-os 74.6 107.84 SOURCE3 12 0.6328 0.7025
o -s6-p2 76.6 106.61 SOURCE0 1
o -s6-p3 80.2 107.07 SOURCE3 22 1.0007 1.0550
o -s6-p4 73.9 105.67 SOURCE0 1
o -s6-p5 81.7 106.64 SOURCE0 1
o -s6-s 63.5 110.29 SOURCE3 6 2.1124 2.2405
o -s6-s4 63.0 107.85 SOURCE0 1
o -s6-s6 63.6 106.07 SOURCE0 1
o -s6-sh 62.5 106.81 SOURCE3 6 0.5932 0.6292
o -s6-ss 62.1 107.43 SOURCE3 10 1.0654 1.1423
oh-s6-p2 75.1 109.67 SOURCE3 2 0.0000 0.0000
oh-s6-oh 73.7 100.34 SOURCE3 6 0.0076 0.0076
os-s6-os 74.8 98.70 SOURCE3 1 0.0000 0.0000
p3-s6-p3 94.9 110.17 SOURCE3 4 5.3595 5.3678
p5-s6-p5 99.2 104.49 SOURCE0 1
s -s6-s 60.6 109.34 SOURCE3 1 0.0000 0.0000
s4-s6-s4 61.5 101.99 SOURCE0 1
s4-s6-s6 65.4 90.17 SOURCE0 1
s6-s6-s6 61.1 103.29 SOURCE0 1
sh-s6-sh 59.4 106.43 SOURCE3 1 0.0000 0.0000
sh-s6-ss 60.4 102.64 SOURCE0 1
ss-s6-ss 60.5 101.82 SOURCE3 1 0.0000 0.0000
br-sh-hs 43.5 95.64 SOURCE3 1 0.0000 0.0000
c -sh-hs 46.0 96.07 SOURCE3 6 0.9968 1.1164
c2-sh-hs 46.2 95.94 SOURCE3 3 0.3373 0.3578
c3-sh-hs 44.9 96.60 SOURCE3 12 0.6315 0.8009
ca-sh-hs 45.7 96.61 SOURCE3 2 0.2867 0.2867
f -sh-hs 48.1 96.50 SOURCE3 1 0.0000 0.0000
hs-sh-hs 37.4 93.72 SOURCE3 3 0.4504 0.4777
hs-sh-i 37.1 96.44 SOURCE3 1 0.0000 0.0000
hs-sh-n 48.4 95.59 SOURCE3 4 3.3575 3.9065
hs-sh-n2 48.1 95.82 SOURCE3 5 2.3697 3.1495
hs-sh-n3 48.1 95.98 SOURCE3 3 1.1064 1.1735
hs-sh-n4 47.1 93.13 SOURCE3 3 0.1579 0.1675
hs-sh-na 48.1 97.38 SOURCE3 9 0.7962 1.0223
hs-sh-nh 47.5 101.11 SOURCE3 1 0.0000 0.0000
hs-sh-no 47.4 92.93 SOURCE3 1 0.0000 0.0000
hs-sh-o 48.2 109.23 SOURCE3 2 0.0068 0.0068
hs-sh-oh 48.7 98.64 SOURCE3 2 0.0605 0.0605
hs-sh-os 49.3 98.15 SOURCE3 3 0.1566 0.1661
hs-sh-p2 56.5 99.12 SOURCE3 10 4.3193 5.4110
hs-sh-p3 53.1 95.81 SOURCE3 3 0.4144 0.4396
hs-sh-p4 54.0 94.22 SOURCE3 4 0.7391 0.7605
hs-sh-p5 54.8 94.52 SOURCE3 3 0.5269 0.5589
hs-sh-s 40.9 102.87 SOURCE3 2 0.0000 0.0000
hs-sh-s4 42.0 92.16 SOURCE3 3 1.5574 1.6519
hs-sh-s6 42.9 93.83 SOURCE3 3 1.1843 1.2561
hs-sh-sh 42.8 99.07 SOURCE3 2 0.0000 0.0000
hs-sh-ss 42.6 99.17 SOURCE3 3 0.2316 0.2457
br-ss-br 67.0 102.92 SOURCE3 1 0.0000 0.0000
br-ss-c3 63.1 99.03 SOURCE3 1 0.0000 0.0000
c -ss-c 62.2 101.40 SOURCE3 1 0.0000 0.0000
c -ss-c2 65.6 92.43 SOURCE3 1 0.0000 0.0000
c -ss-c3 61.5 100.29 SOURCE3 5 1.7050 2.2127
c1-ss-c1 66.3 98.30 SOURCE2 1 0.0000 0.0000
c1-ss-c3 62.9 99.90 SOURCE2 1 0.0000 0.0000
c2-ss-c2 63.7 99.56 SOURCE3 1 0.0000 0.0000
c2-ss-c3 63.4 95.73 SOURCE3 7 4.4315 4.6586
c2-ss-n2 64.5 106.76 SOURCE3 1 0.0000 0.0000
c2-ss-na 65.0 100.51 SOURCE3 6 6.4994 6.9702
c2-ss-os 69.8 89.76 SOURCE3 1 0.0000 0.0000
c2-ss-ss 64.8 92.26 SOURCE3 1 0.0000 0.0000
c3-ss-c3 60.6 99.92 SOURCE3 14 1.4406 2.0723
c3-ss-ca 61.3 100.62 SOURCE3 2 1.9639 1.9639
c3-ss-cl 56.4 99.40 SOURCE2 1 0.0000 0.0000
c3-ss-f 63.4 97.49 SOURCE3 1 0.0000 0.0000
c3-ss-ha 11.1 96.50 SOURCE2 1 0.0000 0.0000
c3-ss-i 56.0 100.00 SOURCE3 1 0.0000 0.0000
c3-ss-n 63.7 100.30 SOURCE3 4 0.4972 0.6579
c3-ss-n2 65.9 96.42 SOURCE3 5 1.1712 1.3604
c3-ss-n3 64.1 98.83 SOURCE3 3 0.2742 0.2909
c3-ss-n4 62.9 97.79 SOURCE3 3 0.1887 0.2002
c3-ss-na 63.5 100.14 SOURCE3 12 1.3814 1.7415
c3-ss-nh 63.7 100.63 SOURCE3 1 0.0000 0.0000
c3-ss-no 62.4 98.62 SOURCE3 1 0.0000 0.0000
c3-ss-o 64.7 106.60 SOURCE3 2 1.6714 1.6714
c3-ss-oh 65.3 98.28 SOURCE3 2 1.4326 1.4326
c3-ss-os 65.0 98.21 SOURCE3 4 1.4684 1.7097
c3-ss-p2 80.2 98.41 SOURCE3 8 0.8438 0.9454
c3-ss-p3 76.3 98.70 SOURCE3 3 0.0336 0.0356
c3-ss-p4 76.9 98.16 SOURCE3 4 0.1322 0.1361
c3-ss-p5 76.4 99.03 SOURCE3 3 0.5264 0.5584
c3-ss-s 59.9 101.90 SOURCE3 1 0.0000 0.0000
c3-ss-s4 60.1 96.37 SOURCE3 3 0.0190 0.0202
c3-ss-s6 60.9 96.76 SOURCE3 3 1.4784 1.5680
c3-ss-sh 60.4 101.93 SOURCE3 1 0.0000 0.0000
c3-ss-ss 59.8 104.90 SOURCE3 25 3.6163 3.9326
ca-ss-ca 62.4 99.92 SOURCE3 1 0.0000 0.0000
ca-ss-cc 63.9 96.98 SOURCE3 2 0.0000 0.0000
ca-ss-cd 63.9 96.98 SOURCE3 2 0.0000 0.0000
ca-ss-cl 56.5 101.05 SOURCE3 1 0.0000 0.0000
ca-ss-n 65.8 97.16 SOURCE0 1
ca-ss-na 64.8 99.32 SOURCE0 1
ca-ss-nc 69.2 94.76 SOURCE3 1 0.0000 0.0000
ca-ss-nd 69.2 94.76 SOURCE3 1 same as ca-ss-nc
cc-ss-cc 67.0 89.91 SOURCE3 11 2.0978 2.2164
cd-ss-cd 67.0 89.91 SOURCE3 11 2.0978 2.2164
cc-ss-cd 61.2 107.91 SOURCE3 1 0.0000 0.0000
cc-ss-nc 69.7 95.66 SOURCE3 3 0.0000 0.0000
cd-ss-nd 69.7 95.66 SOURCE3 3 0.0000 0.0000
cc-ss-os 66.5 98.81 SOURCE3 2 2.1583 2.1583
cd-ss-os 66.5 98.81 SOURCE3 2 same as cc-ss-os
cc-ss-ss 61.5 102.46 SOURCE3 2 0.0000 0.0000
cd-ss-ss 61.5 102.46 SOURCE3 2 same as cc-ss-ss
cd-ss-n 66.4 97.16 SOURCE3 1 0.0000 0.0000
cc-ss-n 66.4 97.16 SOURCE3 1 same as cd-ss-n
cd-ss-na 65.4 99.33 SOURCE3 18 1.9415 2.5847
cc-ss-na 65.4 99.33 SOURCE3 18 same as cd-ss-na
cl-ss-cl 52.4 103.37 SOURCE3 1 0.0000 0.0000
cx-ss-cx 87.5 48.30 SOURCE2 1 0.0000 0.0000
f -ss-f 66.2 98.30 SOURCE2 1 0.0000 0.0000
f -ss-ss 59.9 108.30 SOURCE2 1 0.0000 0.0000
i -ss-i 58.1 106.29 SOURCE3 1 0.0000 0.0000
n -ss-n 66.4 103.10 SOURCE3 1 0.0000 0.0000
n2-ss-n2 71.1 96.75 SOURCE3 1 0.0000 0.0000
n3-ss-n3 66.5 102.34 SOURCE3 1 0.0000 0.0000
n4-ss-n4 63.6 101.19 SOURCE3 1 0.0000 0.0000
na-ss-na 65.9 102.81 SOURCE3 1 0.0000 0.0000
nc-ss-nc 74.4 99.50 SOURCE2 1 0.0000 0.0000
nd-ss-nd 74.4 99.50 SOURCE2 1 same as nc-ss-nc
nh-ss-nh 65.3 107.89 SOURCE3 1 0.0000 0.0000
no-ss-no 61.4 106.43 SOURCE3 1 0.0000 0.0000
o -ss-o 69.8 119.30 SOURCE2 1 0.0000 0.0000
o -ss-p5 78.8 106.41 SOURCE3 1 0.0000 0.0000
o -ss-s6 62.4 105.39 SOURCE0 1
o -ss-ss 62.0 112.70 SOURCE2 1 0.0000 0.0000
oh-ss-oh 68.2 104.25 SOURCE3 1 0.0000 0.0000
os-ss-os 67.8 102.99 SOURCE3 1 0.0000 0.0000
p2-ss-p2 105.5 99.52 SOURCE3 1 0.0000 0.0000
p3-ss-p3 96.8 101.67 SOURCE0 1
p5-ss-p5 103.5 89.83 SOURCE3 1 0.0000 0.0000
s -ss-s 57.7 115.04 SOURCE0 1
s4-ss-s4 60.9 96.08 SOURCE3 1 0.0000 0.0000
s4-ss-s6 59.9 101.26 SOURCE0 1
s6-ss-s6 60.5 101.81 SOURCE3 1 0.0000 0.0000
sh-ss-sh 60.3 107.54 SOURCE3 1 0.0000 0.0000
sh-ss-ss 60.8 106.53 SOURCE0 1
ss-ss-ss 60.4 108.71 SOURCE3 1 0.0000 0.0000
c -sx-c 62.8 86.85 SOURCE3 1 0.0000 0.0000
c -sx-c3 62.0 92.71 SOURCE3 3 0.2918 0.3095
c -sx-o 63.5 106.17 SOURCE3 5 0.8807 0.9477
c3-sx-ca 62.6 95.00 SOURCE3 1 0.0000 0.0000
c3-sx-ce 62.8 94.95 SOURCE3 3 0.0006 0.0007
c3-sx-cf 62.8 94.95 SOURCE3 3 same as c3-sx-ce
c3-sx-ne 65.3 90.06 SOURCE3 5 1.4630 1.9627
c3-sx-nf 65.3 90.06 SOURCE3 5 same as c3-sx-ne
c3-sx-o 64.9 107.88 SOURCE3 30 0.7662 0.8721
c3-sx-pe 77.0 94.32 SOURCE3 7 0.5270 0.5547
c3-sx-pf 77.0 94.32 SOURCE3 7 same as c3-sx-pe
c3-sx-px 74.3 96.46 SOURCE3 3 1.2587 1.3351
c3-sx-py 74.1 95.67 SOURCE3 1 0.0000 0.0000
c3-sx-sx 57.2 91.47 SOURCE3 4 1.9919 1.9919
c3-sx-sy 58.7 95.47 SOURCE3 3 2.6797 2.8422
ca-sx-ca 62.6 95.21 SOURCE3 1 0.0000 0.0000
ca-sx-o 65.3 106.92 SOURCE3 3 0.3800 0.4031
ce-sx-ce 63.0 94.96 SOURCE3 1 0.0000 0.0000
cf-sx-cf 63.0 94.96 SOURCE3 1 same as ce-sx-ce
ce-sx-o 65.4 107.47 SOURCE3 5 0.3064 0.3128
cf-sx-o 65.4 107.47 SOURCE3 5 same as ce-sx-o
ne-sx-ne 66.4 90.17 SOURCE3 1 0.0000 0.0000
nf-sx-nf 66.4 90.17 SOURCE3 1 same as ne-sx-ne
ne-sx-o 65.4 109.20 SOURCE3 7 1.3979 1.4542
nf-sx-o 65.4 109.20 SOURCE3 7 same as ne-sx-o
o -sx-pe 77.0 106.43 SOURCE3 9 2.1093 2.8345
o -sx-pf 77.0 106.43 SOURCE3 9 same as o -sx-pe
o -sx-px 75.2 104.77 SOURCE3 3 1.8677 1.9810
o -sx-py 73.1 109.13 SOURCE3 7 5.2928 5.6840
o -sx-sx 55.7 104.65 SOURCE3 6 2.8778 3.0524
o -sx-sy 59.4 103.41 SOURCE3 5 0.7671 0.9618
pe-sx-pe 99.2 92.62 SOURCE3 1 0.0000 0.0000
pf-sx-pf 99.2 92.62 SOURCE3 1 same as pe-sx-pe
py-sx-py 110.1 69.23 SOURCE3 3 16.4184 17.4143
sx-sx-sx 58.6 84.90 SOURCE3 1 0.0000 0.0000
sy-sx-sy 59.2 93.52 SOURCE3 1 0.0000 0.0000
c -sy-c 59.2 99.81 SOURCE3 1 0.0000 0.0000
c -sy-c3 60.1 101.25 SOURCE3 3 1.1172 1.1850
c -sy-o 64.1 107.23 SOURCE3 10 0.8191 0.8425
c3-sy-ca 60.9 103.17 SOURCE3 1 0.0000 0.0000
c3-sy-ce 60.8 103.81 SOURCE3 3 0.3175 0.3368
c3-sy-cf 60.8 103.81 SOURCE3 3 same as c3-sy-ce
c3-sy-ne 63.0 103.12 SOURCE3 5 3.6732 4.1882
c3-sy-nf 63.0 103.12 SOURCE3 5 same as c3-sy-ne
c3-sy-o 66.0 108.48 SOURCE3 62 0.7297 0.8576
c3-sy-pe 71.8 106.03 SOURCE3 6 2.3845 2.6117
c3-sy-pf 71.8 106.03 SOURCE3 6 same as c3-sy-pe
c3-sy-px 71.7 103.62 SOURCE3 3 0.6673 0.7078
c3-sy-py 73.5 103.39 SOURCE3 3 0.4302 0.4563
c3-sy-sx 56.3 104.64 SOURCE3 3 4.3630 4.6276
c3-sy-sy 57.4 100.78 SOURCE3 4 1.1633 1.1633
ca-sy-ca 62.1 99.34 SOURCE3 3 4.9868 5.2893
ca-sy-nh 65.2 100.83 SOURCE3 1 0.0000 0.0000
ca-sy-o 65.8 108.73 SOURCE3 26 1.1018 1.2638
ca-sy-oh 65.7 101.84 SOURCE3 4 0.9524 1.1069
ca-sy-os 67.6 92.98 SOURCE3 1 0.0000 0.0000
ce-sy-ce 61.1 102.78 SOURCE3 1 0.0000 0.0000
cf-sy-cf 61.1 102.78 SOURCE3 1 same as ce-sy-ce
ce-sy-o 66.4 107.25 SOURCE3 10 0.5364 0.5477
cf-sy-o 66.4 107.25 SOURCE3 10 same as ce-sy-o
na-sy-na 67.7 98.04 SOURCE0 1
nc-sy-nc 75.2 98.04 SOURCE0 2
nd-sy-nd 75.2 98.04 SOURCE0 2
ne-sy-ne 66.6 98.62 SOURCE3 1 0.0000 0.0000
nf-sy-nf 66.6 98.62 SOURCE3 1 same as ne-sy-ne
ne-sy-o 68.9 107.06 SOURCE3 14 2.1834 2.2705
nf-sy-o 68.9 107.06 SOURCE3 14 same as ne-sy-o
nh-sy-o 70.9 108.46 SOURCE3 2 0.0000 0.0000
o -sy-o 72.4 121.88 SOURCE3 46 0.7319 0.9495
o -sy-oh 72.7 106.93 SOURCE3 8 0.6101 0.7424
o -sy-os 70.6 107.62 SOURCE3 2 0.0000 0.0000
o -sy-pe 75.4 106.90 SOURCE3 12 1.4233 1.4524
o -sy-pf 75.4 106.90 SOURCE3 12 same as o -sy-pe
o -sy-px 74.4 106.17 SOURCE3 6 0.6656 0.7059
o -sy-py 76.5 106.67 SOURCE3 10 0.6188 0.6478
o -sy-sx 58.6 106.33 SOURCE3 10 1.9984 2.0456
o -sy-sy 58.8 106.19 SOURCE3 12 0.1653 0.1754
py-sy-py 92.8 104.49 SOURCE3 1 0.0000 0.0000
sx-sy-sx 56.7 101.99 SOURCE3 1 0.0000 0.0000
sy-sy-sy 56.5 103.29 SOURCE3 1 0.0000 0.0000
br-n1-c1 51.1 180.00 HF/6-31G*
c1-n1-c1 64.9 179.92 HF/6-31G*
c1-n1-c2 60.2 177.73 HF/6-31G*
c1-n1-c3 59.9 180.00 HF/6-31G*
c1-n1-ca 59.9 179.99 HF/6-31G*
c1-n1-cl 50.1 179.95 HF/6-31G*
c1-n1-f 55.9 179.96 HF/6-31G*
c1-n1-hn 45.6 179.98 HF/6-31G*
c1-n1-i 46.2 179.95 HF/6-31G*
c1-n1-n1 66.9 180.00 HF/6-31G*
c1-n1-n2 65.7 171.56 HF/6-31G*
c1-n1-n3 60.7 175.59 HF/6-31G*
c1-n1-n4 59.7 179.69 HF/6-31G*
c1-n1-na 59.9 180.00 HF/6-31G*
c1-n1-nh 60.9 176.35 HF/6-31G*
c1-n1-o 62.6 179.95 HF/6-31G*
c1-n1-oh 62.9 174.31 HF/6-31G*
c1-n1-os 62.2 176.61 HF/6-31G*
c1-n1-p2 83.5 172.83 HF/6-31G*
c1-n1-p3 68.7 173.51 HF/6-31G*
c1-n1-p4 68.7 173.64 HF/6-31G*
c1-n1-p5 71.5 177.28 HF/6-31G*
c1-n1-s 53.3 179.99 HF/6-31G*
c1-n1-s2 60.3 178.11 HF/6-31G*
c1-n1-s4 55.2 169.60 HF/6-31G*
c1-n1-s6 61.8 175.92 HF/6-31G*
c1-n1-sh 55.7 174.25 HF/6-31G*
c1-n1-ss 55.4 176.06 HF/6-31G*
c1-ng-ng 51.9 179.97 HF/6-31G*
c2-c1-n1 63.1 180.00 HF/6-31G*
c2-c2-n1 71.7 122.98 HF/6-31G*
c2-n1-n1 61.6 180.00 HF/6-31G*
c2-n2-n1 75.5 115.09 HF/6-31G*
c2-na-n1 66.3 124.81 HF/6-31G*
c3-n1-n1 58.8 180.00 HF/6-31G*
c3-os-n1 66.3 113.50 HF/6-31G*
c3-ss-n1 65.9 98.44 HF/6-31G*
ca-ca-n1 63.4 118.50 HF/6-31G*
ca-n1-n1 59.0 180.00 HF/6-31G*
ca-nh-n1 69.4 117.13 HF/6-31G*
cl-n1-n1 51.4 179.94 HF/6-31G*
f -n1-n1 57.4 179.93 HF/6-31G*
h1-c3-n1 60.3 107.31 HF/6-31G*
hn-n1-n1 47.1 179.91 HF/6-31G*
hn-n3-n1 52.0 110.17 HF/6-31G*
hn-n4-n1 51.8 109.39 HF/6-31G*
hn-nh-n1 52.3 110.57 HF/6-31G*
ho-oh-n1 52.5 107.81 HF/6-31G*
hp-p3-n1 31.3 92.98 HF/6-31G*
hp-p4-n1 30.5 99.91 HF/6-31G*
hp-p5-n1 31.1 101.32 HF/6-31G*
hs-s4-n1 51.2 90.51 HF/6-31G*
hs-s6-n1 54.7 97.27 HF/6-31G*
hs-sh-n1 51.7 93.51 HF/6-31G*
i -n1-n1 47.3 179.94 HF/6-31G*
n1-n1-n1 69.0 179.97 HF/6-31G*
n1-n1-n2 67.7 171.57 HF/6-31G*
n1-n1-n3 62.5 175.09 HF/6-31G*
n1-n1-n4 61.3 179.91 HF/6-31G*
n1-n1-na 61.6 179.97 HF/6-31G*
n1-n1-nh 62.7 176.00 HF/6-31G*
n1-n1-o 64.4 179.94 HF/6-31G*
n1-n1-oh 64.8 173.77 HF/6-31G*
n1-n1-os 64.0 176.12 HF/6-31G*
n1-n1-p2 69.4 174.71 HF/6-31G*
n1-n1-p3 70.2 174.27 HF/6-31G*
n1-n1-s 54.6 179.96 HF/6-31G*
n1-n1-sh 57.0 175.07 HF/6-31G*
n1-n1-ss 56.9 175.61 HF/6-31G*
n1-p4-o 49.7 114.59 HF/6-31G*
n1-p5-o 44.7 113.78 HF/6-31G*
n1-s2-o 73.1 108.46 HF/6-31G*
n1-s4-o 70.2 110.09 HF/6-31G*
n1-s6-o 78.8 107.52 HF/6-31G*
n1-c1-n1 70.2 180.00 HF/6-31G*
n1-c2-n1 73.6 124.15 HF/6-31G*
n1-c3-n1 80.0 105.07 HF/6-31G*
n1-ca-n1 75.8 117.03 HF/6-31G*
n1-n2-n1 80.8 112.00 HF/6-31G*
n1-n3-n1 72.4 113.21 HF/6-31G*
n1-n4-n1 72.7 110.67 HF/6-31G*
n1-no-o 73.8 115.00 HF/6-31G*
n1-nh-n1 75.1 106.71 HF/6-31G*
n1-os-n1 70.3 117.79 HF/6-31G*
n1-ss-n1 73.1 96.96 HF/6-31G*
n1-s4-n1 72.4 94.02 HF/6-31G*
n1-s6-n1 83.7 95.52 HF/6-31G*
n1-p2-n1 46.5 86.22 HF/6-31G*
n1-p3-n1 45.9 90.44 HF/6-31G*
n1-p4-n1 43.5 100.61 HF/6-31G*
n1-p5-n1 45.8 101.55 HF/6-31G*
o -c1-o 69.3 180.00 Guess
c3-c1-c3 51.7 180.00 Guess
ca-c1-ca 52.8 180.00 Guess
f -c1-f 58.2 180.00 Guess
cl-c1-cl 46.6 180.00 Guess
br-c1-br 57.8 180.00 Guess
i -c1-i 53.4 180.00 Guess
s -c1-s 54.6 180.00 Guess
s2-c1-s2 55.8 180.00 Guess
s4-c1-s4 51.0 180.00 Guess
s6-c1-s6 51.7 180.00 Guess
sh-c1-sh 53.0 180.00 Guess
ss-c1-ss 53.0 180.00 Guess
oh-c1-oh 60.9 180.00 Guess
os-c1-os 61.0 180.00 Guess
p2-c1-p2 80.6 180.00 Guess
p3-c1-p3 79.7 180.00 Guess
p4-c1-p4 79.7 180.00 Guess
p5-c1-p5 81.4 180.00 Guess
n -c1-n 60.0 180.00 Guess
n2-c1-n2 66.0 180.00 Guess
n3-c1-n3 57.4 180.00 Guess
n4-c1-n4 56.3 180.00 Guess
nh-c1-nh 59.0 180.00 Guess
no-c1-no 56.8 180.00 Guess
na-c1-na 58.6 180.00 Guess
na-c1-na 58.6 180.00 Guess
na-c1-na 58.6 180.00 Guess
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 -pc-X 2 4.000 180.000 2.000 estimated
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-cc-X 4 14.500 180.000 2.000 added by EAJF Peters
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-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 2.30 0.0 1. phi,psi,parm94
c2-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94
ce-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94
ce-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94
cf-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94
cf-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94
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 1.20 180.0 1. Junmei et al, 1999
cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999
br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999
h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
hc-c3-c3-cl 1 0.25 0.0 1. 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.
c3-o -c -oh 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-c3 1.1 180. 2.
n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94
na-ca-ca-c3 1.1 180. 2.
na-n2-ca-n2 1.1 180. 2. dac, 10/94
hw ow 0000. 0000. 4. flag for fast water
n na n2
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 0.0860 cp C
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 0.0860 OPLS
ch 1.9080 0.0860 OPLS
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
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 2.22 0.320 Junmei
i 2.35 0.40 JCC,7,(1986),230;
END
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Miscellaneous
!!!! gaff is still in development, for some molecules, the current version
may have some problems. Please find the latest parameter file from
www.amber.ucsf.edu/antechamber.html
(1) Parameters for p4 are not enough
(2) For bond lengty, bond angle and torsional angle parameters, hc and ha
are the generic names of aliphatic and aromatic hydrogen connected
to carbon, respectively.
(3) Defination priority of nitrogen: n>n3, n>n4, n>nh, n2>n, no>n, na>n
n4>nh
(5) Although the four atom types are same, maybe there are several different
parameters correspond to different bond types. You may need to use
additional atom types to apply them correctly (with antechamber package,
you can easily do this).
(4) Polarizabilities: mg2+ 0.120, f- 0.9743
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