/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp is in gromacs-data 2018.1-1.
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The actual contents of the file can be viewed below.
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10464
10465
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10467
10468
10469
10470
10471
10472
10473
10474
10475
10476
10477
10478
10479
10480
10481
10482
10483
10484
10485
10486
10487
10488
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10492
10493
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10495
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10638
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10641
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10645
10646
10647
10648
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10650
10651
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10653
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10655
10656
10657
10658
10659
10660
10661
10662
10663
10664
10665
10666
10667
10668
10669
10670
10671
10672
10673
10674
10675
10676
10677
10678
10679
10680
10681
10682
10683
10684
10685
10686
10687
10688
10689
10690
10691
10692
10693
10694
10695
10696
10697
10698
10699
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10701
10702
10703
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10705
10706
10707
10708
10709
10710
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10722
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10751
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10753
10754
10755
10756
10757
10758
10759
10760
10761
10762
10763
10764
10765
10766
10767
10768
10769
10770
10771
10772
10773
10774
10775
10776
10777
10778
10779
10780
10781
10782
10783
10784
10785
10786
10787
10788
10789
10790
10791
10792
10793
10794
10795
10796
10797
10798
10799
10800
10801
10802
10803
10804
10805
10806
10807
10808
10809
10810
10811
10812
10813
10814
10815
10816
10817
10818
10819
10820
10821
10822
10823
10824
10825
10826
10827
10828
10829
10830
10831
10832
10833
10834
10835
10836
10837
10838
10839
10840
10841
10842
10843
10844
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10846
10847
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10851
10852
10853
10854
10855
10856
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10860
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10862
10863
10864
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10868
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10870
10871
10872
10873
10874
10875
10876
10877
10878
10879
10880
10881
10882
10883
10884
10885
10886
10887
10888
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10890
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10895
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10902
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10904
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10908
10909
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10923
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10934
10935
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10937
10938
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10942
10943
10944
10945
10946
10947
10948
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10950
10951
10952
10953
10954
10955
10956
10957
10958
10959
10960
10961
10962
10963
10964
10965
10966
10967
10968
10969
10970
10971
10972
10973
10974
10975
10976
10977
10978
10979
10980
10981
10982
10983
10984
10985
10986
10987
10988
10989
10990
10991
10992
10993
10994
10995
10996
10997
10998
10999
11000
11001
11002
11003
11004
11005
11006
11007
11008
11009
11010
11011
11012
11013
11014
11015
11016
11017
11018
11019
11020
11021
11022
11023
11024
11025
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11027
11028
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11033
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11089
11090
11091
11092
11093
11094
11095
11096
11097 | [ bondedtypes ]
; Column 1 : default bondtype
; Column 2 : default angletype
; Column 3 : default proper dihedraltype
; Column 4 : default improper dihedraltype
; Column 5 : This controls the generation of dihedrals from the bonding.
; All possible dihedrals are generated automatically. A value of
; 1 here means that all these are retained. A value of
; 0 here requires generated dihedrals be removed if
; * there are any dihedrals on the same central atoms
; specified in the residue topology, or
; * there are other identical generated dihedrals
; sharing the same central atoms, or
; * there are other generated dihedrals sharing the
; same central bond that have fewer hydrogen atoms
; Column 6 : number of neighbors to exclude from non-bonded interactions
; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
; 0 = do not generate such
; Column 8 : 1 = remove proper dihedrals if found centered on the same
; bond as an improper dihedral
; 0 = do not generate such
; bonds angles dihedrals impropers
2 2 1 2
[ ACE ]
[ atoms ]
CA CH3 0.000 0
C C 0.450 1
O O -0.450 1
[ bonds ]
C CA gb_27
C O gb_5
C +N gb_19
[ angles ]
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
C CA +N O gi_1
[ NH2 ]
[ atoms ]
N NT -0.83 0
H1 H 0.415 0
H2 H 0.415 0
[ bonds ]
N H1 gb_2
N H2 gb_2
-C N gb_9
[ angles ]
-O -C N ga_33
-CA -C N ga_19
-C N H1 ga_23
-C N H2 ga_23
H1 N H2 ga_24
[ dihedrals ]
-CA -C N H1 gd_14
[ impropers ]
-C -O N -CA gi_1
N H1 H2 -C gi_1
[ ALA ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH3 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA C +N gd_40
[ ARG ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 1
CD CH2 0.09000 2
NE NE -0.11000 2
HE H 0.24000 2
CZ C 0.34000 2
NH1 NZ -0.26000 2
HH11 H 0.24000 2
HH12 H 0.24000 2
NH2 NZ -0.26000 2
HH21 H 0.24000 2
HH22 H 0.24000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD NE gb_21
NE HE gb_2
NE CZ gb_11
CZ NH1 gb_11
CZ NH2 gb_11
NH1 HH11 gb_2
NH1 HH12 gb_2
NH2 HH21 gb_2
NH2 HH22 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD NE ga_13
CD NE HE ga_20
CD NE CZ ga_33
HE NE CZ ga_23
NE CZ NH1 ga_28
NE CZ NH2 ga_28
NH1 CZ NH2 ga_28
CZ NH1 HH11 ga_23
CZ NH1 HH12 ga_23
HH11 NH1 HH12 ga_24
CZ NH2 HH21 ga_23
CZ NH2 HH22 ga_23
HH21 NH2 HH22 ga_24
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
NE CD CZ HE gi_1
CZ NH1 NH2 NE gi_1
NH1 HH11 HH12 CZ gi_1
NH2 HH21 HH22 CZ gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD NE gd_34
CG CD NE CZ gd_39
CD NE CZ NH1 gd_14
NE CZ NH1 HH11 gd_14
NE CZ NH2 HH21 gd_14
[ ARGN ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 2
CD CH2 0.00000 2
NE NE -0.31000 3
HE H 0.31000 3
CZ C 0.20800 4
NH1 NE -0.61100 4
HH1 H 0.40300 4
NH2 NZ -0.83000 5
HH21 H 0.41500 5
HH22 H 0.41500 5
C C 0.450 6
O O -0.450 6
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD NE gb_21
NE HE gb_2
NE CZ gb_11
CZ NH1 gb_11
CZ NH2 gb_11
NH1 HH1 gb_2
NH2 HH21 gb_2
NH2 HH22 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD NE ga_13
CD NE HE ga_20
CD NE CZ ga_33
HE NE CZ ga_23
NE CZ NH1 ga_28
NE CZ NH2 ga_28
NH1 CZ NH2 ga_28
CZ NH1 HH1 ga_23
CZ NH2 HH21 ga_23
CZ NH2 HH22 ga_23
HH21 NH2 HH22 ga_24
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
NE CD CZ HE gi_1
CZ NH1 NH2 NE gi_1
NH2 HH21 HH22 CZ gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD NE gd_34
CG CD NE CZ gd_39
CD NE CZ NH1 gd_14
NE CZ NH1 HH1 gd_14
NE CZ NH2 HH21 gd_14
[ ASN ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.45000 2
OD1 O -0.45000 2
ND2 NT -0.83000 3
HD21 H 0.41500 3
HD22 H 0.41500 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG OD1 gb_5
CG ND2 gb_9
ND2 HD21 gb_2
ND2 HD22 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG OD1 ga_30
CB CG ND2 ga_19
OD1 CG ND2 ga_33
CG ND2 HD21 ga_23
CG ND2 HD22 ga_23
HD21 ND2 HD22 ga_24
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG OD1 ND2 CB gi_1
ND2 HD21 HD22 CG gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND2 gd_40
CB CG ND2 HD21 gd_14
[ ASN1 ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.45000 2
OD1 O -0.45000 2
ND2 NL -0.83000 3
HD21 H 0.41500 3
HD22 H 0.41500 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG OD1 gb_5
CG ND2 gb_9
ND2 HD21 gb_2
ND2 HD22 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG OD1 ga_30
CB CG ND2 ga_19
OD1 CG ND2 ga_33
CG ND2 HD21 ga_23
CG ND2 HD22 ga_23
HD21 ND2 HD22 ga_24
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG OD1 ND2 CB gi_1
ND2 HD21 HD22 CG gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND2 gd_40
CB CG ND2 HD21 gd_14
[ ASP ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.27000 2
OD1 OM -0.63500 2
OD2 OM -0.63500 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG OD1 gb_6
CG OD2 gb_6
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG OD1 ga_22
CB CG OD2 ga_22
OD1 CG OD2 ga_38
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG OD1 OD2 CB gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG OD1 gd_40
[ ASPH ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.65800 2
OD1 O -0.45000 2
OD2 OA -0.61100 2
HD2 H 0.40300 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG OD1 gb_5
CG OD2 gb_13
OD2 HD2 gb_1
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG OD1 ga_30
CB CG OD2 ga_19
OD1 CG OD2 ga_33
CG OD2 HD2 ga_12
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG OD1 OD2 CB gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG OD2 gd_40
CB CG OD2 HD2 gd_12
[ CYS ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 -0.10000 2
SG S -0.40000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB SG gb_32
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB SG ga_16
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB SG gd_34
N CA C +N gd_40
[ CYSH ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.15000 2
SG S -0.35000 2
HG H 0.20000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB SG gb_32
SG HG gb_8
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB SG ga_16
CB SG HG ga_3
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB SG gd_34
N CA C +N gd_40
CA CB SG HG gd_26
[ CYS1 ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
SG S 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB SG gb_32
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB SG ga_16
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB SG gd_34
N CA C +N gd_40
[ CYS2 ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
SG S 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB SG gb_32
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB SG ga_16
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB SG gd_34
N CA C +N gd_40
[ GLN ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 1
CD C 0.45000 2
OE1 O -0.45000 2
NE2 NT -0.83000 3
HE21 H 0.41500 3
HE22 H 0.41500 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_5
CD NE2 gb_9
NE2 HE21 gb_2
NE2 HE22 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_30
CG CD NE2 ga_19
OE1 CD NE2 ga_33
CD NE2 HE21 ga_23
CD NE2 HE22 ga_23
HE21 NE2 HE22 ga_24
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CD OE1 NE2 CG gi_1
NE2 HE21 HE22 CD gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD NE2 gd_40
CG CD NE2 HE21 gd_14
[ GLU ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 1
CD C 0.27000 2
OE1 OM -0.63500 2
OE2 OM -0.63500 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_6
CD OE2 gb_6
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_22
CG CD OE2 ga_22
OE1 CD OE2 ga_38
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CD OE1 OE2 CG gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD OE2 gd_40
[ GLUH ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 1
CD C 0.65800 2
OE1 O -0.45000 2
OE2 OA -0.61100 2
HE2 H 0.40300 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_5
CD OE2 gb_13
OE2 HE2 gb_1
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_30
CG CD OE2 ga_19
OE1 CD OE2 ga_33
CD OE2 HE2 ga_12
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CD OE1 OE2 CG gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD OE2 gd_40
CG CD OE2 HE2 gd_12
[ GLY ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH2 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA C gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA C ga_13
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA C +N gd_40
[ HISA ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.00000 2
ND1 NR -0.31000 2
HD1 H 0.31000 2
CD2 C 0.17000 2
HD2 HC 0.10000 2
CE1 C 0.17000 2
HE1 HC 0.10000 2
NE2 NR -0.54000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG ND1 gb_10
CG CD2 gb_10
ND1 HD1 gb_2
ND1 CE1 gb_10
CD2 HD2 gb_3
CD2 NE2 gb_10
CE1 HE1 gb_3
CE1 NE2 gb_10
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB HD2
CB CE1
CB NE2
CG HE1
ND1 HD2
HD1 CD2
HD1 HE1
HD1 NE2
CD2 HE1
HD2 CE1
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG ND1 ga_37
CB CG CD2 ga_37
ND1 CG CD2 ga_7
CG ND1 HD1 ga_36
CG ND1 CE1 ga_7
HD1 ND1 CE1 ga_36
CG CD2 HD2 ga_36
CG CD2 NE2 ga_7
HD2 CD2 NE2 ga_36
ND1 CE1 HE1 ga_36
ND1 CE1 NE2 ga_7
HE1 CE1 NE2 ga_36
CD2 NE2 CE1 ga_7
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG ND1 CD2 CB gi_1
CG ND1 CE1 NE2 gi_1
CG CD2 NE2 CE1 gi_1
ND1 CG CD2 NE2 gi_1
ND1 CG CE1 HD1 gi_1
ND1 CE1 NE2 CD2 gi_1
CD2 CG ND1 CE1 gi_1
CD2 CG NE2 HD2 gi_1
CE1 ND1 NE2 HE1 gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND1 gd_40
[ HISB ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.00000 2
ND1 NR -0.54000 2
CD2 C 0.17000 2
HD2 HC 0.10000 2
CE1 C 0.17000 2
HE1 HC 0.10000 2
NE2 NR -0.31000 2
HE2 H 0.31000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG ND1 gb_10
CG CD2 gb_10
ND1 CE1 gb_10
CD2 HD2 gb_3
CD2 NE2 gb_10
CE1 HE1 gb_3
CE1 NE2 gb_10
NE2 HE2 gb_2
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD2
CB CE1
CB NE2
CG HE1
CG HE2
ND1 HD2
ND1 HE2
CD2 HE1
HD2 CE1
HD2 HE2
HE1 HE2
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG ND1 ga_37
CB CG CD2 ga_37
ND1 CG CD2 ga_7
CG ND1 CE1 ga_7
CG CD2 HD2 ga_36
CG CD2 NE2 ga_7
HD2 CD2 NE2 ga_36
ND1 CE1 HE1 ga_36
ND1 CE1 NE2 ga_7
HE1 CE1 NE2 ga_36
CD2 NE2 CE1 ga_7
CD2 NE2 HE2 ga_36
CE1 NE2 HE2 ga_36
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG ND1 CD2 CB gi_1
CG ND1 CE1 NE2 gi_1
CG CD2 NE2 CE1 gi_1
ND1 CG CD2 NE2 gi_1
ND1 CE1 NE2 CD2 gi_1
CD2 CG ND1 CE1 gi_1
CD2 CG NE2 HD2 gi_1
CE1 ND1 NE2 HE1 gi_1
NE2 CD2 CE1 HE2 gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND1 gd_40
[ HISH ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C -0.05000 2
ND1 NR 0.38000 2
HD1 H 0.30000 2
CD2 C -0.10000 2
HD2 HC 0.10000 2
CE1 C -0.34000 2
HE1 HC 0.10000 2
NE2 NR 0.31000 2
HE2 H 0.30000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG ND1 gb_10
CG CD2 gb_10
ND1 HD1 gb_2
ND1 CE1 gb_10
CD2 HD2 gb_3
CD2 NE2 gb_10
CE1 HE1 gb_3
CE1 NE2 gb_10
NE2 HE2 gb_2
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB HD2
CB CE1
CB NE2
CG HE1
CG HE2
ND1 HD2
ND1 HE2
HD1 CD2
HD1 HE1
HD1 NE2
CD2 HE1
HD2 CE1
HD2 HE2
HE1 HE2
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG ND1 ga_37
CB CG CD2 ga_37
ND1 CG CD2 ga_7
CG ND1 HD1 ga_36
CG ND1 CE1 ga_7
HD1 ND1 CE1 ga_36
CG CD2 HD2 ga_36
CG CD2 NE2 ga_7
HD2 CD2 NE2 ga_36
ND1 CE1 HE1 ga_36
ND1 CE1 NE2 ga_7
HE1 CE1 NE2 ga_36
CD2 NE2 CE1 ga_7
CD2 NE2 HE2 ga_36
CE1 NE2 HE2 ga_36
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG ND1 CD2 CB gi_1
CG ND1 CE1 NE2 gi_1
CG CD2 NE2 CE1 gi_1
ND1 CG CD2 NE2 gi_1
ND1 CG CE1 HD1 gi_1
ND1 CE1 NE2 CD2 gi_1
CD2 CG ND1 CE1 gi_1
CD2 CG NE2 HD2 gi_1
CE1 ND1 NE2 HE1 gi_1
NE2 CD2 CE1 HE2 gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND1 gd_40
[ HIS1 ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.00000 2
ND1 NR -0.31000 2
HD1 H 0.31000 2
CD2 C 0.17000 2
HD2 HC 0.10000 2
CE1 C 0.17000 2
HE1 HC 0.10000 2
NE2 NR -0.54000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG ND1 gb_10
CG CD2 gb_10
ND1 HD1 gb_2
ND1 CE1 gb_10
CD2 HD2 gb_3
CD2 NE2 gb_10
CE1 HE1 gb_3
CE1 NE2 gb_10
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB HD2
CB CE1
CB NE2
CG HE1
ND1 HD2
HD1 CD2
HD1 HE1
HD1 NE2
CD2 HE1
HD2 CE1
[ angles ]
; ai aj ak gromos type
-CA -C NE2 ga_2
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG ND1 ga_37
CB CG CD2 ga_37
ND1 CG CD2 ga_7
CG ND1 HD1 ga_36
CG ND1 CE1 ga_7
HD1 ND1 CE1 ga_36
CG CD2 HD2 ga_36
CG CD2 NE2 ga_7
HD2 CD2 NE2 ga_36
ND1 CE1 HE1 ga_36
ND1 CE1 NE2 ga_7
HE1 CE1 NE2 ga_36
-C NE2 CD2 ga_34
-C NE2 CE1 ga_34
CD2 NE2 CE1 ga_7
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG ND1 CD2 CB gi_1
CG ND1 CE1 NE2 gi_1
CG CD2 NE2 CE1 gi_1
ND1 CG CD2 NE2 gi_1
ND1 CG CE1 HD1 gi_1
ND1 CE1 NE2 CD2 gi_1
CD2 CG ND1 CE1 gi_1
CD2 CG NE2 HD2 gi_1
CE1 ND1 NE2 HE1 gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-CA -C NE2 CD2 gd_38
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND1 gd_40
[ HIS2 ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.00000 2
ND1 NR -0.31000 2
HD1 H 0.31000 2
CD2 C 0.17000 2
HD2 HC 0.10000 2
CE1 C 0.17000 2
HE1 HC 0.10000 2
NE2 NR -0.54000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG ND1 gb_10
CG CD2 gb_10
ND1 HD1 gb_2
ND1 CE1 gb_10
CD2 HD2 gb_3
CD2 NE2 gb_10
CE1 HE1 gb_3
CE1 NE2 gb_10
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB HD2
CB CE1
CB NE2
CG HE1
ND1 HD2
HD1 CD2
HD1 HE1
HD1 NE2
CD2 HE1
HD2 CE1
[ angles ]
; ai aj ak gromos type
-CA -C NE2 ga_2
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG ND1 ga_37
CB CG CD2 ga_37
ND1 CG CD2 ga_7
CG ND1 HD1 ga_36
CG ND1 CE1 ga_7
HD1 ND1 CE1 ga_36
CG CD2 HD2 ga_36
CG CD2 NE2 ga_7
HD2 CD2 NE2 ga_36
ND1 CE1 HE1 ga_36
ND1 CE1 NE2 ga_7
HE1 CE1 NE2 ga_36
-C NE2 CD2 ga_34
-C NE2 CE1 ga_34
CD2 NE2 CE1 ga_7
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG ND1 CD2 CB gi_1
CG ND1 CE1 NE2 gi_1
CG CD2 NE2 CE1 gi_1
ND1 CG CD2 NE2 gi_1
ND1 CG CE1 HD1 gi_1
ND1 CE1 NE2 CD2 gi_1
CD2 CG ND1 CE1 gi_1
CD2 CG NE2 HD2 gi_1
CE1 ND1 NE2 HE1 gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-CA -C NE2 CD2 gd_38
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG ND1 gd_40
[ HYP ]
[ atoms ]
N N 0.00000 0
CA CH1 0.00000 1
CB CH2r 0.00000 1
CG CH1 0.20800 2
OD1 OA -0.61100 2
HD1 H 0.40300 2
CD2 CH2r 0.00000 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N CA gb_21
N CD2 gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG OD1 gb_18
CG CD2 gb_27
OD1 HD1 gb_1
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N CA ga_31
-C N CD2 ga_31
CA N CD2 ga_21
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_13
CB CG OD1 ga_13
CB CG CD2 ga_13
OD1 CG CD2 ga_13
CG OD1 HD1 ga_12
N CD2 CG ga_13
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA CD2 gi_1
CA N C CB gi_2
OD1 CB CD2 CG gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
CA N CD2 CG gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD2 gd_34
CB CG OD1 HD1 gd_23
CB CG CD2 N gd_34
[ ILE ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH1 0.00000 2
CG1 CH2 0.00000 2
CG2 CH3 0.00000 2
CD CH3 0.00000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG1 gb_27
CB CG2 gb_27
CG1 CD gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG1 ga_15
CA CB CG2 ga_15
CG1 CB CG2 ga_15
CB CG1 CD ga_15
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CB CG1 CG2 CA gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG1 gd_34
N CA C +N gd_40
CA CB CG1 CD gd_34
[ LEU ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH1 0.00000 2
CD1 CH3 0.00000 2
CD2 CH3 0.00000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD1 gb_27
CG CD2 gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD1 ga_15
CB CG CD2 ga_15
CD1 CG CD2 ga_15
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CB CD1 CD2 CG gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD1 gd_34
[ LYS ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 2
CD CH2 0.00000 2
CE CH2 0.00000 3
NZ NT -0.83000 3
HZ1 H 0.41500 3
HZ2 H 0.41500 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD CE gb_27
CE NZ gb_21
NZ HZ1 gb_2
NZ HZ2 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD CE ga_15
CD CE NZ ga_15
CE NZ HZ1 ga_11
CE NZ HZ2 ga_11
HZ1 NZ HZ2 ga_10
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD CE gd_34
CG CD CE NZ gd_34
CD CE NZ HZ1 gd_29
[ LYSH ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.00000 2
CD CH2 0.00000 2
CE CH2 0.12700 3
NZ NL 0.12900 3
HZ1 H 0.24800 3
HZ2 H 0.24800 3
HZ3 H 0.24800 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
CD CE gb_27
CE NZ gb_21
NZ HZ1 gb_2
NZ HZ2 gb_2
NZ HZ3 gb_2
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD CE ga_15
CD CE NZ ga_15
CE NZ HZ1 ga_11
CE NZ HZ2 ga_11
CE NZ HZ3 ga_11
HZ1 NZ HZ2 ga_10
HZ1 NZ HZ3 ga_10
HZ2 NZ HZ3 ga_10
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD CE gd_34
CG CD CE NZ gd_34
CD CE NZ HZ1 gd_29
[ MET ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH2 0.15000 2
SD S -0.30000 2
CE CH3 0.15000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG SD gb_32
SD CE gb_31
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG SD ga_16
CG SD CE ga_4
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG SD gd_34
CB CG SD CE gd_26
[ PHE ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.29200 1
CG C -0.29200 1
CD1 C -0.14600 2
HD1 HC 0.14600 2
CD2 C -0.14600 3
HD2 HC 0.14600 3
CE1 C -0.14600 4
HE1 HC 0.14600 4
CE2 C -0.14600 5
HE2 HC 0.14600 5
CZ C -0.14600 6
HZ HC 0.14600 6
C C 0.450 7
O O -0.450 7
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD1 gb_16
CG CD2 gb_16
CD1 HD1 gb_3
CD1 CE1 gb_16
CD2 HD2 gb_3
CD2 CE2 gb_16
CE1 HE1 gb_3
CE1 CZ gb_16
CE2 HE2 gb_3
CE2 CZ gb_16
CZ HZ gb_3
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB HD2
CB CE1
CB CE2
CG HE1
CG HE2
CG CZ
CD1 HD2
CD1 CE2
CD1 HZ
HD1 CD2
HD1 HE1
HD1 CZ
CD2 CE1
CD2 HZ
HD2 HE2
HD2 CZ
CE1 HE2
HE1 CE2
HE1 HZ
HE2 HZ
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD1 ga_27
CB CG CD2 ga_27
CD1 CG CD2 ga_27
CG CD1 HD1 ga_25
CG CD1 CE1 ga_27
HD1 CD1 CE1 ga_25
CG CD2 HD2 ga_25
CG CD2 CE2 ga_27
HD2 CD2 CE2 ga_25
CD1 CE1 HE1 ga_25
CD1 CE1 CZ ga_27
HE1 CE1 CZ ga_25
CD2 CE2 HE2 ga_25
CD2 CE2 CZ ga_27
HE2 CE2 CZ ga_25
CE1 CZ CE2 ga_27
CE1 CZ HZ ga_25
CE2 CZ HZ ga_25
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG CD1 CD2 CB gi_1
CG CD1 CE1 CZ gi_1
CG CD2 CE2 CZ gi_1
CD1 CG CD2 CE2 gi_1
CD1 CG CE1 HD1 gi_1
CD1 CE1 CZ CE2 gi_1
CD2 CG CD1 CE1 gi_1
CD2 CG CE2 HD2 gi_1
CD2 CE2 CZ CE1 gi_1
HE1 CD1 CZ CE1 gi_1
HE2 CD2 CZ CE2 gi_1
CZ CE1 CE2 HZ gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD1 gd_40
[ PRO ]
[ atoms ]
N N 0.00000 0
CA CH1 0.00000 1
CB CH2r 0.00000 1
CG CH2r 0.00000 2
CD CH2r 0.00000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N CA gb_21
N CD gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N CA ga_31
-C N CD ga_31
CA N CD ga_21
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_13
CB CG CD ga_13
N CD CG ga_13
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA CD gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
CA N CD CG gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD gd_34
CB CG CD N gd_34
[ SER ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.20800 2
OG OA -0.61100 2
HG H 0.40300 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB OG gb_18
OG HG gb_1
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB OG ga_13
CB OG HG ga_12
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB OG gd_34
N CA C +N gd_40
CA CB OG HG gd_23
[ THR ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH1 0.20800 2
OG1 OA -0.61100 2
HG1 H 0.40300 2
CG2 CH3 0.00000 3
C C 0.450 4
O O -0.450 4
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB OG1 gb_18
CB CG2 gb_27
OG1 HG1 gb_1
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB OG1 ga_13
CA CB CG2 ga_15
OG1 CB CG2 ga_15
CB OG1 HG1 ga_12
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CB OG1 CG2 CA gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB OG1 gd_34
N CA C +N gd_40
CA CB OG1 HG1 gd_23
[ TRP ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.00000 2
CD1 C -0.14600 3
HD1 HC 0.14600 3
CD2 C 0.00000 4
NE1 NR -0.31000 5
HE1 H 0.31000 5
CE2 C 0.00000 6
CE3 C -0.14600 7
HE3 HC 0.14600 7
CZ2 C -0.14600 8
HZ2 HC 0.14600 8
CZ3 C -0.14600 9
HZ3 HC 0.14600 9
CH2 C -0.14600 10
HH2 HC 0.14600 10
C C 0.450 11
O O -0.450 11
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD1 gb_10
CG CD2 gb_16
CD1 HD1 gb_3
CD1 NE1 gb_10
CD2 CE2 gb_16
CD2 CE3 gb_16
NE1 HE1 gb_2
NE1 CE2 gb_10
CE2 CZ2 gb_16
CE3 HE3 gb_3
CE3 CZ3 gb_16
CZ2 HZ2 gb_3
CZ2 CH2 gb_16
CZ3 HZ3 gb_3
CZ3 CH2 gb_16
CH2 HH2 gb_3
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB NE1
CB CE2
CB CE3
CG HE1
CG HE3
CG CZ2
CG CZ3
CD1 CE3
CD1 CZ2
HD1 CD2
HD1 HE1
HD1 CE2
CD2 HE1
CD2 HZ2
CD2 HZ3
CD2 CH2
NE1 CE3
NE1 HZ2
NE1 CH2
HE1 CZ2
CE2 HE3
CE2 CZ3
CE2 HH2
CE3 CZ2
CE3 HH2
HE3 HZ3
HE3 CH2
CZ2 HZ3
HZ2 CZ3
HZ2 HH2
HZ3 HH2
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD1 ga_37
CB CG CD2 ga_37
CD1 CG CD2 ga_7
CG CD1 HD1 ga_36
CG CD1 NE1 ga_7
HD1 CD1 NE1 ga_36
CG CD2 CE2 ga_7
CG CD2 CE3 ga_39
CE2 CD2 CE3 ga_27
CD1 NE1 HE1 ga_36
CD1 NE1 CE2 ga_7
HE1 NE1 CE2 ga_36
CD2 CE2 NE1 ga_7
CD2 CE2 CZ2 ga_27
NE1 CE2 CZ2 ga_39
CD2 CE3 HE3 ga_25
CD2 CE3 CZ3 ga_27
HE3 CE3 CZ3 ga_25
CE2 CZ2 HZ2 ga_25
CE2 CZ2 CH2 ga_27
HZ2 CZ2 CH2 ga_25
CE3 CZ3 HZ3 ga_25
CE3 CZ3 CH2 ga_27
HZ3 CZ3 CH2 ga_25
CZ2 CH2 CZ3 ga_27
CZ2 CH2 HH2 ga_25
CZ3 CH2 HH2 ga_25
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG CD1 CD2 CB gi_1
CG CD1 NE1 CE2 gi_1
CG CD2 CE2 NE1 gi_1
CD1 CG CD2 CE2 gi_1
CD1 CG NE1 HD1 gi_1
CD1 NE1 CE2 CD2 gi_1
CD2 CG CD1 NE1 gi_1
CD2 CE2 CE3 CG gi_1
CD2 CE2 CZ2 CH2 gi_1
CD2 CE3 CZ3 CH2 gi_1
NE1 CD1 CE2 HE1 gi_1
CE2 CD2 CE3 CZ3 gi_1
CE2 CD2 CZ2 NE1 gi_1
CE2 CZ2 CH2 CZ3 gi_1
CE3 CD2 CE2 CZ2 gi_1
CE3 CD2 CZ3 HE3 gi_1
CE3 CZ3 CH2 CZ2 gi_1
CZ2 CE2 CH2 HZ2 gi_1
CZ3 CE3 CH2 HZ3 gi_1
CH2 CZ2 CZ3 HH2 gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD2 gd_40
[ TYR ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.29200 1
CG C -0.29200 1
CD1 C -0.14600 2
HD1 HC 0.14600 2
CD2 C -0.14600 3
HD2 HC 0.14600 3
CE1 C -0.14600 4
HE1 HC 0.14600 4
CE2 C -0.14600 5
HE2 HC 0.14600 5
CZ C 0.20800 6
OH OA -0.61100 6
HH H 0.40300 6
C C 0.450 7
O O -0.450 7
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD1 gb_16
CG CD2 gb_16
CD1 HD1 gb_3
CD1 CE1 gb_16
CD2 HD2 gb_3
CD2 CE2 gb_16
CE1 HE1 gb_3
CE1 CZ gb_16
CE2 HE2 gb_3
CE2 CZ gb_16
CZ OH gb_13
OH HH gb_1
C O gb_5
C +N gb_10
[ exclusions ]
; ai aj
CB HD1
CB HD2
CB CE1
CB CE2
CG HE1
CG HE2
CG CZ
CD1 HD2
CD1 CE2
CD1 OH
HD1 CD2
HD1 HE1
HD1 CZ
CD2 CE1
CD2 OH
HD2 HE2
HD2 CZ
CE1 HE2
HE1 CE2
HE1 OH
HE2 OH
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD1 ga_27
CB CG CD2 ga_27
CD1 CG CD2 ga_27
CG CD1 HD1 ga_25
CG CD1 CE1 ga_27
HD1 CD1 CE1 ga_25
CG CD2 HD2 ga_25
CG CD2 CE2 ga_27
HD2 CD2 CE2 ga_25
CD1 CE1 HE1 ga_25
CD1 CE1 CZ ga_27
HE1 CE1 CZ ga_25
CD2 CE2 HE2 ga_25
CD2 CE2 CZ ga_27
HE2 CE2 CZ ga_25
CE1 CZ CE2 ga_27
CE1 CZ OH ga_27
CE2 CZ OH ga_27
CZ OH HH ga_12
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CG CD1 CD2 CB gi_1
CG CD1 CE1 CZ gi_1
CG CD2 CE2 CZ gi_1
CD1 CG CD2 CE2 gi_1
CD1 CG CE1 HD1 gi_1
CD1 CE1 CZ CE2 gi_1
CD2 CG CD1 CE1 gi_1
CD2 CG CE2 HD2 gi_1
CD2 CE2 CZ CE1 gi_1
HE1 CD1 CZ CE1 gi_1
HE2 CD2 CZ CE2 gi_1
CZ CE1 CE2 OH gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD1 gd_40
CE1 CZ OH HH gd_11
[ VAL ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH1 0.00000 1
CG1 CH3 0.00000 1
CG2 CH3 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG1 gb_27
CB CG2 gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG1 ga_15
CA CB CG2 ga_15
CG1 CB CG2 ga_15
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
CA CG1 CG2 CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG1 gd_34
N CA C +N gd_40
[ DALA ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH3 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CB N C CA gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA C +N gd_40
[ ABU ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH3 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N H gb_2
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N H ga_32
-C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA H gi_1
CA N C CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
[ MEBMT ]
[ atoms ]
N N 0.00000 0
CN CH3 0.00000 0
CA CH1 0.00000 1
CB CH1 0.20800 2
OG1 OA -0.61100 2
HG1 H 0.40300 2
CG2 CH1 0.00000 3
CD1 CH3 0.00000 3
CD2 CH2 0.00000 3
CE CR1 0.00000 4
CZ CR1 0.00000 4
CH CH3 0.00000 4
C C 0.450 5
O O -0.450 5
[ bonds ]
N CN gb_21
N CA gb_21
CA CB gb_27
CA C gb_27
CB OG1 gb_18
CB CG2 gb_27
OG1 HG1 gb_1
CG2 CD1 gb_27
CG2 CD2 gb_27
CD2 CE gb_27
CE CZ gb_10
CZ CH gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N CN ga_22
-C N CA ga_31
CN N CA ga_30
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB OG1 ga_13
CA CB CG2 ga_15
OG1 CB CG2 ga_15
CB OG1 HG1 ga_12
CB CG2 CD1 ga_15
CB CG2 CD2 ga_15
CD1 CG2 CD2 ga_15
CG2 CD2 CE ga_15
CD2 CE CZ ga_27
CE CZ CH ga_27
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA CN gi_1
CA N C CB gi_2
CB OG1 CG2 CA gi_2
CG2 CD1 CD2 CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG2 gd_34
N CA C +N gd_40
CA CB OG1 HG1 gd_23
CA CB CG2 CD2 gd_34
CB CG2 CD2 CE gd_34
CG2 CD2 CE CZ gd_40
CD2 CE CZ CH gd_14
[ MELEU ]
[ atoms ]
N N 0.00000 0
CN CH3 0.00000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG CH1 0.00000 2
CD1 CH3 0.00000 2
CD2 CH3 0.00000 2
C C 0.450 3
O O -0.450 3
[ bonds ]
N CN gb_21
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG gb_27
CG CD1 gb_27
CG CD2 gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N CN ga_22
-C N CA ga_31
CN N CA ga_30
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG ga_15
CB CG CD1 ga_15
CB CG CD2 ga_15
CD1 CG CD2 ga_15
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA CN gi_1
CA N C CB gi_2
CB CD1 CD2 CG gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG gd_34
N CA C +N gd_40
CA CB CG CD1 gd_34
[ MEVAL ]
[ atoms ]
N N 0.00000 0
CN CH3 0.00000 0
CA CH1 0.00000 1
CB CH1 0.00000 1
CG1 CH3 0.00000 1
CG2 CH3 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N CN gb_21
N CA gb_21
CA CB gb_27
CA C gb_27
CB CG1 gb_27
CB CG2 gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N CN ga_22
-C N CA ga_31
CN N CA ga_30
N CA CB ga_13
N CA C ga_13
CB CA C ga_13
CA CB CG1 ga_15
CA CB CG2 ga_15
CG1 CB CG2 ga_15
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA CN gi_1
CA N C CB gi_2
CA CG1 CG2 CB gi_2
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA CB CG1 gd_34
N CA C +N gd_40
[ SAR ]
[ atoms ]
N N 0.00000 0
CN CH3 0.00000 0
CA CH2 0.00000 1
C C 0.450 2
O O -0.450 2
[ bonds ]
N CN gb_21
N CA gb_21
CA C gb_27
C O gb_5
C +N gb_10
[ angles ]
; ai aj ak gromos type
-C N CN ga_22
-C N CA ga_31
CN N CA ga_30
N CA C ga_13
CA C O ga_30
CA C +N ga_19
O C +N ga_33
[ impropers ]
; ai aj ak al gromos type
N -C CA CN gi_1
C CA +N O gi_1
[ dihedrals ]
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_39
N CA C +N gd_40
[ DADE ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N9 NR -0.20000 3
C4 C 0.20000 3
N3 NR -0.54000 4
C2 C 0.44000 4
H2 HC 0.10000 4
N1 NR -0.54000 5
C6 C 0.54000 5
N6 NT -0.83000 6
H61 H 0.41500 6
H62 H 0.41500 6
C5 C 0.00000 7
N7 NR -0.54000 7
C8 C 0.44000 7
H8 HC 0.10000 7
C2* CH2r 0.00000 8
C3* CH1 0.000 8
O3* OA -0.360 9
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N9 gb_22
C1* C2* gb_26
N9 C4 gb_10
N9 C8 gb_10
C4 N3 gb_12
C4 C5 gb_16
N3 C2 gb_7
C2 H2 gb_3
C2 N1 gb_7
N1 C6 gb_12
C6 N6 gb_9
C6 C5 gb_16
N6 H61 gb_2
N6 H62 gb_2
C5 N7 gb_10
N7 C8 gb_10
C8 H8 gb_3
C2* C3* gb_26
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* N3
C1* C5
C1* N7
C1* H8
N9 C2
N9 C6
C4 H2
C4 N1
C4 N6
C4 H8
N3 C6
N3 N7
N3 C8
C2 N6
C2 C5
H2 C6
N1 N7
C6 C8
N6 N7
H61 N7
H62 N7
C5 H8
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N9 ga_9
O4* C1* C2* ga_9
N9 C1* C2* ga_9
C1* N9 C4 ga_37
C1* N9 C8 ga_37
C4 N9 C8 ga_7
N9 C4 N3 ga_39
N9 C4 C5 ga_7
N3 C4 C5 ga_27
C4 N3 C2 ga_27
N3 C2 H2 ga_25
N3 C2 N1 ga_27
H2 C2 N1 ga_25
C2 N1 C6 ga_27
N1 C6 N6 ga_27
N1 C6 C5 ga_27
N6 C6 C5 ga_27
C6 N6 H61 ga_23
C6 N6 H62 ga_23
H61 N6 H62 ga_24
C4 C5 C6 ga_27
C4 C5 N7 ga_7
C6 C5 N7 ga_39
C5 N7 C8 ga_7
N9 C8 N7 ga_7
N9 C8 H8 ga_36
N7 C8 H8 ga_36
C1* C2* C3* ga_8
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
C1* C4 C8 N9 gi_1
N9 C4 C5 N7 gi_1
C4 N9 N3 C5 gi_1
C4 N9 C8 N7 gi_1
C4 N3 C2 N1 gi_1
C4 C5 N7 C8 gi_1
N3 C4 C5 C6 gi_1
N3 C2 N1 C6 gi_1
C2 N3 H2 N1 gi_1
C2 N1 C6 C5 gi_1
N1 C6 C5 C4 gi_1
N6 N1 C5 C6 gi_1
N6 H61 H62 C6 gi_1
C5 C4 N3 C2 gi_1
C5 C6 N7 C4 gi_1
C5 N7 C8 N9 gi_1
C8 N9 C4 C5 gi_1
C8 N9 N7 H8 gi_1
C2* O4* N9 C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N9 C4 gd_16
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
C5 C6 N6 H61 gd_14
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
C4* C3* O3* +P gd_29
[ DGUA ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N9 NR -0.20000 3
C4 C 0.20000 3
N3 NR -0.54000 4
C2 C 0.54000 4
N2 NT -0.83000 5
H21 H 0.41500 5
H22 H 0.41500 5
N1 NR -0.31000 6
H1 H 0.31000 6
C6 C 0.45000 7
O6 O -0.45000 7
C5 C 0.00000 8
N7 NR -0.54000 8
C8 C 0.44000 8
H8 HC 0.10000 8
C2* CH2r 0.00000 9
C3* CH1 0.000 9
O3* OA -0.360 10
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N9 gb_22
C1* C2* gb_26
N9 C4 gb_10
N9 C8 gb_10
C4 N3 gb_12
C4 C5 gb_16
N3 C2 gb_12
C2 N2 gb_9
C2 N1 gb_17
N2 H21 gb_2
N2 H22 gb_2
N1 H1 gb_2
N1 C6 gb_17
C6 O6 gb_5
C6 C5 gb_16
C5 N7 gb_10
N7 C8 gb_10
C8 H8 gb_3
C2* C3* gb_26
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* N3
C1* C5
C1* N7
C1* H8
N9 C2
N9 C6
C4 N2
C4 N1
C4 O6
C4 H8
N3 H1
N3 C6
N3 N7
N3 C8
C2 O6
C2 C5
N2 H1
N2 C6
N1 N7
H1 O6
H1 C5
C6 C8
O6 N7
C5 H8
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N9 ga_9
O4* C1* C2* ga_9
N9 C1* C2* ga_9
C1* N9 C4 ga_37
C1* N9 C8 ga_37
C4 N9 C8 ga_7
N9 C4 N3 ga_39
N9 C4 C5 ga_7
N3 C4 C5 ga_27
C4 N3 C2 ga_27
N3 C2 N2 ga_27
N3 C2 N1 ga_27
N2 C2 N1 ga_27
C2 N2 H21 ga_23
C2 N2 H22 ga_23
H21 N2 H22 ga_24
C2 N1 H1 ga_25
C2 N1 C6 ga_27
H1 N1 C6 ga_25
N1 C6 O6 ga_27
N1 C6 C5 ga_27
O6 C6 C5 ga_27
C4 C5 C6 ga_27
C4 C5 N7 ga_7
C6 C5 N7 ga_39
C5 N7 C8 ga_7
N9 C8 N7 ga_7
N9 C8 H8 ga_36
N7 C8 H8 ga_36
C1* C2* C3* ga_8
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
C1* C4 C8 N9 gi_1
N9 C4 C5 N7 gi_1
C4 N9 N3 C5 gi_1
C4 N9 C8 N7 gi_1
C4 N3 C2 N1 gi_1
C4 C5 N7 C8 gi_1
N3 C4 C5 C6 gi_1
N3 C2 N1 C6 gi_1
C2 N1 C6 C5 gi_1
N2 N3 N1 C2 gi_1
N2 H21 H22 C2 gi_1
N1 C6 C5 C4 gi_1
H1 C2 C6 N1 gi_1
O6 N1 C5 C6 gi_1
C5 C4 N3 C2 gi_1
C5 C6 N7 C4 gi_1
C5 N7 C8 N9 gi_1
C8 N9 C4 C5 gi_1
C8 N9 N7 H8 gi_1
C2* O4* N9 C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N9 C4 gd_16
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N3 C2 N2 H21 gd_14
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
C4* C3* O3* +P gd_29
[ DCYT ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N1 NR -0.20000 3
C6 C 0.10000 3
H6 HC 0.10000 3
C2 C 0.45000 4
O2 O -0.45000 4
N3 NR -0.54000 5
C4 C 0.54000 5
N4 NT -0.83000 6
H41 H 0.41500 6
H42 H 0.41500 6
C5 C -0.10000 7
H5 HC 0.10000 7
C2* CH2r 0.00000 8
C3* CH1 0.000 8
O3* OA -0.360 9
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N1 gb_23
C1* C2* gb_26
N1 C6 gb_17
N1 C2 gb_17
C6 H6 gb_3
C6 C5 gb_16
C2 O2 gb_5
C2 N3 gb_12
N3 C4 gb_12
C4 N4 gb_9
C4 C5 gb_16
N4 H41 gb_2
N4 H42 gb_2
C5 H5 gb_3
C2* C3* gb_26
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* H6
C1* O2
C1* N3
C1* C5
N1 C4
N1 H5
C6 O2
C6 N3
C6 N4
H6 C2
H6 C4
H6 H5
C2 N4
C2 C5
O2 C4
N3 H5
N4 H5
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N1 ga_9
O4* C1* C2* ga_9
N1 C1* C2* ga_8
C1* N1 C6 ga_27
C1* N1 C2 ga_27
C6 N1 C2 ga_27
N1 C6 H6 ga_25
N1 C6 C5 ga_27
H6 C6 C5 ga_25
N1 C2 O2 ga_27
N1 C2 N3 ga_27
O2 C2 N3 ga_27
C2 N3 C4 ga_27
N3 C4 N4 ga_27
N3 C4 C5 ga_27
N4 C4 C5 ga_27
C4 N4 H41 ga_23
C4 N4 H42 ga_23
H41 N4 H42 ga_24
C6 C5 C4 ga_27
C6 C5 H5 ga_25
C4 C5 H5 ga_25
C1* C2* C3* ga_8
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
N1 C6 C2 C1* gi_1
N1 C6 C5 C4 gi_1
N1 C2 N3 C4 gi_1
C6 N1 C2 N3 gi_1
C6 N1 C5 H6 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
O2 N1 N3 C2 gi_1
N3 C4 C5 C6 gi_1
N4 N3 C5 C4 gi_1
N4 H41 H42 C4 gi_1
C5 C6 C4 H5 gi_1
C2* O4* N1 C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N1 C2 gd_16
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N3 C4 N4 H41 gd_14
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
C4* C3* O3* +P gd_29
[ DTHY ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N1 NR -0.20000 3
C6 C 0.10000 3
H6 HC 0.10000 3
C2 C 0.45000 4
O2 O -0.45000 4
N3 NR -0.31000 5
H3 H 0.31000 5
C4 C 0.45000 6
O4 O -0.45000 6
C5 C 0.00000 7
C5M CH3 0.00000 7
C2* CH2r 0.00000 8
C3* CH1 0.000 8
O3* OA -0.360 9
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N1 gb_23
C1* C2* gb_26
N1 C6 gb_17
N1 C2 gb_17
C6 H6 gb_3
C6 C5 gb_16
C2 O2 gb_5
C2 N3 gb_17
N3 H3 gb_2
N3 C4 gb_17
C4 O4 gb_5
C4 C5 gb_16
C5 C5M gb_27
C2* C3* gb_26
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* H6
C1* O2
C1* N3
C1* C5
N1 H3
N1 C4
N1 C5M
C6 O2
C6 N3
C6 O4
H6 C2
H6 C4
H6 C5M
C2 O4
C2 C5
O2 H3
O2 C4
N3 C5M
H3 O4
H3 C5
O4 C5M
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N1 ga_9
O4* C1* C2* ga_9
N1 C1* C2* ga_8
C1* N1 C6 ga_27
C1* N1 C2 ga_27
C6 N1 C2 ga_27
N1 C6 H6 ga_25
N1 C6 C5 ga_27
H6 C6 C5 ga_25
N1 C2 O2 ga_27
N1 C2 N3 ga_27
O2 C2 N3 ga_27
C2 N3 H3 ga_25
C2 N3 C4 ga_27
H3 N3 C4 ga_25
N3 C4 O4 ga_27
N3 C4 C5 ga_27
O4 C4 C5 ga_27
C6 C5 C4 ga_27
C6 C5 C5M ga_27
C4 C5 C5M ga_27
C1* C2* C3* ga_8
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
N1 C6 C2 C1* gi_1
N1 C6 C5 C4 gi_1
N1 C2 N3 C4 gi_1
C6 N1 C2 N3 gi_1
C6 N1 C5 H6 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
O2 N1 N3 C2 gi_1
N3 C4 C5 C6 gi_1
H3 C2 C4 N3 gi_1
O4 N3 C5 C4 gi_1
C5 C6 C4 C5M gi_1
C2* O4* N1 C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N1 C2 gd_16
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
C4* C3* O3* +P gd_29
[ ADE ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N9 NR -0.20000 3
C4 C 0.20000 3
N3 NR -0.54000 4
C2 C 0.44000 4
H2 HC 0.10000 4
N1 NR -0.54000 5
C6 C 0.54000 5
N6 NT -0.83000 6
H61 H 0.41500 6
H62 H 0.41500 6
C5 C 0.00000 7
N7 NR -0.54000 7
C8 C 0.44000 7
H8 HC 0.10000 7
C2* CH1 0.15000 8
O2* OA -0.54800 8
H2* H 0.39800 8
C3* CH1 0.000 9
O3* OA -0.360 10
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N9 gb_22
C1* C2* gb_26
N9 C4 gb_10
N9 C8 gb_10
C4 N3 gb_12
C4 C5 gb_16
N3 C2 gb_7
C2 H2 gb_3
C2 N1 gb_7
N1 C6 gb_12
C6 N6 gb_9
C6 C5 gb_16
N6 H61 gb_2
N6 H62 gb_2
C5 N7 gb_10
N7 C8 gb_10
C8 H8 gb_3
C2* O2* gb_20
C2* C3* gb_26
O2* H2* gb_1
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* N3
C1* C5
C1* N7
C1* H8
N9 C2
N9 C6
C4 H2
C4 N1
C4 N6
C4 H8
N3 C6
N3 N7
N3 C8
C2 N6
C2 C5
H2 C6
N1 N7
C6 C8
N6 N7
H61 N7
H62 N7
C5 H8
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N9 ga_9
O4* C1* C2* ga_9
N9 C1* C2* ga_9
C1* N9 C4 ga_37
C1* N9 C8 ga_37
C4 N9 C8 ga_7
N9 C4 N3 ga_39
N9 C4 C5 ga_7
N3 C4 C5 ga_27
C4 N3 C2 ga_27
N3 C2 H2 ga_25
N3 C2 N1 ga_27
H2 C2 N1 ga_25
C2 N1 C6 ga_27
N1 C6 N6 ga_27
N1 C6 C5 ga_27
N6 C6 C5 ga_27
C6 N6 H61 ga_23
C6 N6 H62 ga_23
H61 N6 H62 ga_24
C4 C5 C6 ga_27
C4 C5 N7 ga_7
C6 C5 N7 ga_39
C5 N7 C8 ga_7
N9 C8 N7 ga_7
N9 C8 H8 ga_36
N7 C8 H8 ga_36
C1* C2* O2* ga_9
C1* C2* C3* ga_8
O2* C2* C3* ga_9
C2* O2* H2* ga_12
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
C1* C4 C8 N9 gi_1
N9 C4 C5 N7 gi_1
C4 N9 N3 C5 gi_1
C4 N9 C8 N7 gi_1
C4 N3 C2 N1 gi_1
C4 C5 N7 C8 gi_1
N3 C4 C5 C6 gi_1
N3 C2 N1 C6 gi_1
C2 N3 H2 N1 gi_1
C2 N1 C6 C5 gi_1
N1 C6 C5 C4 gi_1
N6 N1 C5 C6 gi_1
N6 H61 H62 C6 gi_1
C5 C4 N3 C2 gi_1
C5 C6 N7 C4 gi_1
C5 N7 C8 N9 gi_1
C8 N9 C4 C5 gi_1
C8 N9 N7 H8 gi_1
C2* O4* N9 C1* gi_2
C2* O2* C3* C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N9 C4 gd_16
O4* C1* C2* O2* gd_18
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N9 C1* C2* O2* gd_17
C5 C6 N6 H61 gd_14
C1* C2* O2* H2* gd_23
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
O2* C2* C3* C4* gd_17
O2* C2* C3* O3* gd_18
C4* C3* O3* +P gd_29
[ GUA ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N9 NR -0.20000 3
C4 C 0.20000 3
N3 NR -0.54000 4
C2 C 0.54000 4
N2 NT -0.83000 5
H21 H 0.41500 5
H22 H 0.41500 5
N1 NR -0.31000 6
H1 H 0.31000 6
C6 C 0.45000 7
O6 O -0.45000 7
C5 C 0.00000 8
N7 NR -0.54000 8
C8 C 0.44000 8
H8 HC 0.10000 8
C2* CH1 0.15000 9
O2* OA -0.54800 9
H2* H 0.39800 9
C3* CH1 0.000 10
O3* OA -0.360 11
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N9 gb_22
C1* C2* gb_26
N9 C4 gb_10
N9 C8 gb_10
C4 N3 gb_12
C4 C5 gb_16
N3 C2 gb_12
C2 N2 gb_9
C2 N1 gb_17
N2 H21 gb_2
N2 H22 gb_2
N1 H1 gb_2
N1 C6 gb_17
C6 O6 gb_5
C6 C5 gb_16
C5 N7 gb_10
N7 C8 gb_10
C8 H8 gb_3
C2* O2* gb_20
C2* C3* gb_26
O2* H2* gb_1
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* N3
C1* C5
C1* N7
C1* H8
N9 C2
N9 C6
C4 N2
C4 N1
C4 O6
C4 H8
N3 H1
N3 C6
N3 N7
N3 C8
C2 O6
C2 C5
N2 H1
N2 C6
N1 N7
H1 O6
H1 C5
C6 C8
O6 N7
C5 H8
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N9 ga_9
O4* C1* C2* ga_9
N9 C1* C2* ga_9
C1* N9 C4 ga_37
C1* N9 C8 ga_37
C4 N9 C8 ga_7
N9 C4 N3 ga_39
N9 C4 C5 ga_7
N3 C4 C5 ga_27
C4 N3 C2 ga_27
N3 C2 N2 ga_27
N3 C2 N1 ga_27
N2 C2 N1 ga_27
C2 N2 H21 ga_23
C2 N2 H22 ga_23
H21 N2 H22 ga_24
C2 N1 H1 ga_25
C2 N1 C6 ga_27
H1 N1 C6 ga_25
N1 C6 O6 ga_27
N1 C6 C5 ga_27
O6 C6 C5 ga_27
C4 C5 C6 ga_27
C4 C5 N7 ga_7
C6 C5 N7 ga_39
C5 N7 C8 ga_7
N9 C8 N7 ga_7
N9 C8 H8 ga_36
N7 C8 H8 ga_36
C1* C2* O2* ga_9
C1* C2* C3* ga_8
O2* C2* C3* ga_9
C2* O2* H2* ga_12
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
C1* C4 C8 N9 gi_1
N9 C4 C5 N7 gi_1
C4 N9 N3 C5 gi_1
C4 N9 C8 N7 gi_1
C4 N3 C2 N1 gi_1
C4 C5 N7 C8 gi_1
N3 C4 C5 C6 gi_1
N3 C2 N1 C6 gi_1
C2 N1 C6 C5 gi_1
N2 N3 N1 C2 gi_1
N2 H21 H22 C2 gi_1
N1 C6 C5 C4 gi_1
H1 C2 C6 N1 gi_1
O6 N1 C5 C6 gi_1
C5 C4 N3 C2 gi_1
C5 C6 N7 C4 gi_1
C5 N7 C8 N9 gi_1
C8 N9 C4 C5 gi_1
C8 N9 N7 H8 gi_1
C2* O4* N9 C1* gi_2
C2* O2* C3* C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N9 C4 gd_16
O4* C1* C2* O2* gd_18
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N9 C1* C2* O2* gd_17
N3 C2 N2 H21 gd_14
C1* C2* O2* H2* gd_23
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
O2* C2* C3* C4* gd_17
O2* C2* C3* O3* gd_18
C4* C3* O3* +P gd_29
[ CYT ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N1 NR -0.20000 3
C6 C 0.10000 3
H6 HC 0.10000 3
C2 C 0.45000 4
O2 O -0.45000 4
N3 NR -0.54000 5
C4 C 0.54000 5
N4 NT -0.83000 6
H41 H 0.41500 6
H42 H 0.41500 6
C5 C -0.10000 7
H5 HC 0.10000 7
C2* CH1 0.15000 8
O2* OA -0.54800 8
H2* H 0.39800 8
C3* CH1 0.000 9
O3* OA -0.360 10
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N1 gb_23
C1* C2* gb_26
N1 C6 gb_17
N1 C2 gb_17
C6 H6 gb_3
C6 C5 gb_16
C2 O2 gb_5
C2 N3 gb_12
N3 C4 gb_12
C4 N4 gb_9
C4 C5 gb_16
N4 H41 gb_2
N4 H42 gb_2
C5 H5 gb_3
C2* O2* gb_20
C2* C3* gb_26
O2* H2* gb_1
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* H6
C1* O2
C1* N3
C1* C5
N1 C4
N1 H5
C6 O2
C6 N3
C6 N4
H6 C2
H6 C4
H6 H5
C2 N4
C2 C5
O2 C4
N3 H5
N4 H5
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N1 ga_9
O4* C1* C2* ga_9
N1 C1* C2* ga_8
C1* N1 C6 ga_27
C1* N1 C2 ga_27
C6 N1 C2 ga_27
N1 C6 H6 ga_25
N1 C6 C5 ga_27
H6 C6 C5 ga_25
N1 C2 O2 ga_27
N1 C2 N3 ga_27
O2 C2 N3 ga_27
C2 N3 C4 ga_27
N3 C4 N4 ga_27
N3 C4 C5 ga_27
N4 C4 C5 ga_27
C4 N4 H41 ga_23
C4 N4 H42 ga_23
H41 N4 H42 ga_24
C6 C5 C4 ga_27
C6 C5 H5 ga_25
C4 C5 H5 ga_25
C1* C2* O2* ga_9
C1* C2* C3* ga_8
O2* C2* C3* ga_9
C2* O2* H2* ga_12
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
N1 C6 C2 C1* gi_1
N1 C6 C5 C4 gi_1
N1 C2 N3 C4 gi_1
C6 N1 C2 N3 gi_1
C6 N1 C5 H6 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
O2 N1 N3 C2 gi_1
N3 C4 C5 C6 gi_1
N4 N3 C5 C4 gi_1
N4 H41 H42 C4 gi_1
C5 C6 C4 H5 gi_1
C2* O4* N1 C1* gi_2
C2* O2* C3* C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N1 C2 gd_16
O4* C1* C2* O2* gd_18
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N1 C1* C2* O2* gd_17
N3 C4 N4 H41 gd_14
C1* C2* O2* H2* gd_23
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
O2* C2* C3* C4* gd_17
O2* C2* C3* O3* gd_18
C4* C3* O3* +P gd_29
[ URA ]
[ atoms ]
P P 0.99000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O5* OA -0.36000 0
C5* CH2 0.00000 1
C4* CH1 0.16000 2
O4* OA -0.36000 2
C1* CH1 0.20000 2
N1 NR -0.20000 3
C6 C 0.10000 3
H6 HC 0.10000 3
C2 C 0.45000 4
O2 O -0.45000 4
N3 NR -0.31000 5
H3 H 0.31000 5
C4 C 0.45000 6
O4 O -0.45000 6
C5 C -0.10000 7
H5 HC 0.10000 7
C2* CH1 0.15000 8
O2* OA -0.54800 8
H2* H 0.39800 8
C3* CH1 0.000 9
O3* OA -0.360 10
[ bonds ]
P O1P gb_24
P O2P gb_24
P O5* gb_28
O5* C5* gb_20
C5* C4* gb_26
C4* O4* gb_20
C4* C3* gb_26
O4* C1* gb_20
C1* N1 gb_23
C1* C2* gb_26
N1 C6 gb_17
N1 C2 gb_17
C6 H6 gb_3
C6 C5 gb_16
C2 O2 gb_5
C2 N3 gb_17
N3 H3 gb_2
N3 C4 gb_17
C4 O4 gb_5
C4 C5 gb_16
C5 H5 gb_3
C2* O2* gb_20
C2* C3* gb_26
O2* H2* gb_1
C3* O3* gb_20
O3* +P gb_28
[ exclusions ]
; ai aj
C1* H6
C1* O2
C1* N3
C1* C5
N1 H3
N1 C4
N1 H5
C6 O2
C6 N3
C6 O4
H6 C2
H6 C4
H6 H5
C2 O4
C2 C5
O2 H3
O2 C4
N3 H5
H3 O4
H3 C5
O4 H5
H5 -O3*
O2* O3*
[ angles ]
; ai aj ak gromos type
-O3* P O1P ga_14
-O3* P O2P ga_14
-O3* P O5* ga_5
O1P P O2P ga_29
O1P P O5* ga_14
O2P P O5* ga_14
P O5* C5* ga_26
O5* C5* C4* ga_9
C5* C4* O4* ga_9
C5* C4* C3* ga_8
O4* C4* C3* ga_9
C4* O4* C1* ga_10
O4* C1* N1 ga_9
O4* C1* C2* ga_9
N1 C1* C2* ga_8
C1* N1 C6 ga_27
C1* N1 C2 ga_27
C6 N1 C2 ga_27
N1 C6 H6 ga_25
N1 C6 C5 ga_27
H6 C6 C5 ga_25
N1 C2 O2 ga_27
N1 C2 N3 ga_27
O2 C2 N3 ga_27
C2 N3 H3 ga_25
C2 N3 C4 ga_27
H3 N3 C4 ga_25
N3 C4 O4 ga_27
N3 C4 C5 ga_27
O4 C4 C5 ga_27
C6 C5 C4 ga_27
C6 C5 H5 ga_25
C4 C5 H5 ga_25
C1* C2* O2* ga_9
C1* C2* C3* ga_8
O2* C2* C3* ga_9
C2* O2* H2* ga_12
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* +P ga_26
[ impropers ]
; ai aj ak al gromos type
N1 C6 C2 C1* gi_1
N1 C6 C5 C4 gi_1
N1 C2 N3 C4 gi_1
C6 N1 C2 N3 gi_1
C6 N1 C5 H6 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
O2 N1 N3 C2 gi_1
N3 C4 C5 C6 gi_1
H3 C2 C4 N3 gi_1
O4 N3 C5 C4 gi_1
C5 C6 C4 H5 gi_1
C2* O4* N1 C1* gi_2
C2* O2* C3* C1* gi_2
C3* C5* O4* C4* gi_2
C3* C2* O3* C4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C3* -O3* P O5* gd_20
-C3* -O3* P O5* gd_27
-O3* P O5* C5* gd_20
-O3* P O5* C5* gd_27
P O5* C5* C4* gd_7
O5* C5* C4* O4* gd_8
O5* C5* C4* O4* gd_25
O5* C5* C4* C3* gd_17
O5* C5* C4* C3* gd_34
C3* C4* O4* C1* gd_29
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C4* O4* C1* C2* gd_29
O4* C1* N1 C2 gd_16
O4* C1* C2* O2* gd_18
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N1 C1* C2* O2* gd_17
C1* C2* O2* H2* gd_23
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
O2* C2* C3* C4* gd_17
O2* C2* C3* O3* gd_18
C4* C3* O3* +P gd_29
[ FMNO ]
[ atoms ]
FC9A C 0.20000 0
FN10 NR -0.20000 0
FC10A C 0.36000 1
FN1 NR -0.36000 1
FC2 C 0.38000 2
FO2 O -0.38000 2
FN3 NR -0.28000 3
FH3 H 0.28000 3
FC4 C 0.38000 4
FO4 O -0.38000 4
FC4A C 0.18000 5
FN5 NR -0.28000 5
FC5A C 0.10000 5
FC6 CR1 0.00000 6
FC7 C 0.00000 7
FCM7 CH3 0.00000 7
FC8 C 0.00000 8
FCM8 CH3 0.00000 8
FC9 CR1 0.00000 9
FCA CH2 0.00000 10
FCB CH1 0.15000 11
FOB OA -0.54800 11
FHB H 0.39800 11
FCG CH1 0.15000 12
FOG OA -0.54800 12
FHG H 0.39800 12
FCD CH1 0.15000 13
FOD OA -0.54800 13
FHD H 0.39800 13
FCE CH2 0.15000 14
FOZ OA -0.36000 14
FPH P 0.63000 14
FOH OA -0.54800 14
FHH H 0.39800 14
FOT1 OM -0.63500 14
FOT2 OM -0.63500 14
[ bonds ]
FC9A FN10 gb_17
FC9A FC5A gb_16
FC9A FC9 gb_16
FN10 FC10A gb_17
FN10 FCA gb_23
FC10A FN1 gb_12
FC10A FC4A gb_16
FN1 FC2 gb_12
FC2 FO2 gb_5
FC2 FN3 gb_17
FN3 FH3 gb_2
FN3 FC4 gb_17
FC4 FO4 gb_5
FC4 FC4A gb_16
FC4A FN5 gb_12
FN5 FC5A gb_12
FC5A FC6 gb_16
FC6 FC7 gb_16
FC7 FCM7 gb_27
FC7 FC8 gb_16
FC8 FCM8 gb_27
FC8 FC9 gb_16
FCA FCB gb_27
FCB FOB gb_18
FCB FCG gb_27
FOB FHB gb_1
FCG FOG gb_18
FCG FCD gb_27
FOG FHG gb_1
FCD FOD gb_18
FCD FCE gb_27
FOD FHD gb_1
FCE FOZ gb_18
FOZ FPH gb_28
FPH FOH gb_28
FPH FOT1 gb_24
FPH FOT2 gb_24
FOH FHH gb_1
[ exclusions ]
; ai aj
FC9A FN1
FC9A FC4A
FC9A FC7
FC9A FCM8
FN10 FC2
FN10 FC4
FN10 FN5
FN10 FC6
FN10 FC8
FC10A FO2
FC10A FN3
FC10A FO4
FC10A FC5A
FC10A FC9
FN1 FH3
FN1 FC4
FN1 FN5
FN1 FCA
FC2 FO4
FC2 FC4A
FO2 FH3
FO2 FC4
FN3 FN5
FH3 FO4
FH3 FC4A
FC4 FC5A
FO4 FN5
FC4A FC6
FC4A FCA
FN5 FC7
FN5 FC9
FC5A FCM7
FC5A FC8
FC5A FCA
FC6 FCM8
FC6 FC9
FCM7 FCM8
FCM7 FC9
FC9 FCA
FOZ FHH
FHH FOT1
FHH FOT2
[ angles ]
; ai aj ak gromos type
FN10 FC9A FC5A ga_27
FN10 FC9A FC9 ga_27
FC5A FC9A FC9 ga_27
FC9A FN10 FC10A ga_27
FC9A FN10 FCA ga_27
FC10A FN10 FCA ga_27
FN10 FC10A FN1 ga_27
FN10 FC10A FC4A ga_27
FN1 FC10A FC4A ga_27
FC10A FN1 FC2 ga_27
FN1 FC2 FO2 ga_27
FN1 FC2 FN3 ga_27
FO2 FC2 FN3 ga_27
FC2 FN3 FH3 ga_25
FC2 FN3 FC4 ga_27
FH3 FN3 FC4 ga_25
FN3 FC4 FO4 ga_27
FN3 FC4 FC4A ga_27
FO4 FC4 FC4A ga_27
FC10A FC4A FC4 ga_27
FC10A FC4A FN5 ga_27
FC4 FC4A FN5 ga_27
FC4A FN5 FC5A ga_27
FC9A FC5A FN5 ga_27
FC9A FC5A FC6 ga_27
FN5 FC5A FC6 ga_27
FC5A FC6 FC7 ga_27
FC6 FC7 FCM7 ga_27
FC6 FC7 FC8 ga_27
FCM7 FC7 FC8 ga_27
FC7 FC8 FCM8 ga_27
FC7 FC8 FC9 ga_27
FCM8 FC8 FC9 ga_27
FC9A FC9 FC8 ga_27
FN10 FCA FCB ga_15
FCA FCB FOB ga_15
FCA FCB FCG ga_15
FOB FCB FCG ga_13
FCB FOB FHB ga_12
FCB FCG FOG ga_13
FCB FCG FCD ga_15
FOG FCG FCD ga_13
FCG FOG FHG ga_12
FCG FCD FOD ga_13
FCG FCD FCE ga_15
FOD FCD FCE ga_15
FCD FOD FHD ga_12
FCD FCE FOZ ga_15
FCE FOZ FPH ga_26
FOZ FPH FOH ga_5
FOZ FPH FOT1 ga_14
FOZ FPH FOT2 ga_14
FOH FPH FOT1 ga_14
FOH FPH FOT2 ga_14
FOT1 FPH FOT2 ga_29
FPH FOH FHH ga_12
[ impropers ]
; ai aj ak al gromos type
FC9A FN10 FC9 FC5A gi_1
FC9A FC5A FC6 FC7 gi_1
FN10 FC9A FC5A FN5 gi_1
FN10 FC10A FC4A FN5 gi_1
FC10A FN1 FC2 FN3 gi_1
FN1 FC10A FC4A FC4 gi_1
FN1 FC2 FN3 FC4 gi_1
FC2 FN1 FN3 FO2 gi_1
FC2 FN3 FC4 FC4A gi_1
FN3 FC2 FC4 FH3 gi_1
FN3 FC4 FC4A FC10A gi_1
FC4 FN3 FC4A FO4 gi_1
FC4A FN10 FN1 FC10A gi_1
FC4A FC10A FN1 FC2 gi_1
FC4A FC4 FN5 FC10A gi_1
FC5A FC9A FC9 FC8 gi_1
FC5A FN5 FC6 FC9A gi_1
FC5A FC6 FC7 FC8 gi_1
FC6 FC7 FC8 FC9 gi_1
FC7 FC6 FC8 FCM7 gi_1
FC7 FC8 FC9 FC9A gi_1
FC8 FC7 FC9 FCM8 gi_1
FC9 FC9A FC5A FC6 gi_1
FCB FOB FCG FCA gi_2
FCG FOG FCD FCB gi_2
FCD FOD FCE FCG gi_2
[ dihedrals ]
; ai aj ak al gromos type
FC5A FC9A FN10 FC10A gd_14
FC9A FN10 FC10A FC4A gd_14
FC9A FN10 FCA FCB gd_40
FC10A FC4A FN5 FC5A gd_14
FC4A FN5 FC5A FC9A gd_14
FN10 FCA FCB FCG gd_34
FCA FCB FOB FHB gd_23
FCA FCB FCG FCD gd_34
FCB FCG FOG FHG gd_23
FCB FCG FCD FCE gd_34
FCG FCD FOD FHD gd_23
FCG FCD FCE FOZ gd_34
FCD FCE FOZ FPH gd_29
FCE FOZ FPH FOH gd_19
FCE FOZ FPH FOH gd_22
FOZ FPH FOH FHH gd_19
FOZ FPH FOH FHH gd_22
[ FMNS ]
[ atoms ]
FC9A C 0.20000 0
FN10 NR -0.20000 0
FC10A C 0.36000 1
FN1 NR -0.36000 1
FC2 C 0.38000 2
FO2 O -0.38000 2
FN3 NR -0.28000 3
FH3 H 0.28000 3
FC4 C 0.38000 4
FO4 O -0.38000 4
FC4A C 0.00000 5
FN5 NR -0.28000 6
FH5 H 0.28000 6
FC5A C 0.00000 7
FC6 CR1 0.00000 8
FC7 C 0.00000 9
FCM7 CH3 0.00000 9
FC8 C 0.00000 10
FCM8 CH3 0.00000 10
FC9 CR1 0.00000 11
FCA CH2 0.00000 12
FCB CH1 0.15000 13
FOB OA -0.54800 13
FHB H 0.39800 13
FCG CH1 0.15000 14
FOG OA -0.54800 14
FHG H 0.39800 14
FCD CH1 0.15000 15
FOD OA -0.54800 15
FHD H 0.39800 15
FCE CH2 0.15000 16
FOZ OA -0.36000 16
FPH P 0.63000 16
FOH OA -0.54800 16
FHH H 0.39800 16
FOT1 OM -0.63500 16
FOT2 OM -0.63500 16
[ bonds ]
FC9A FN10 gb_17
FC9A FC5A gb_16
FC9A FC9 gb_16
FN10 FC10A gb_17
FN10 FCA gb_23
FC10A FN1 gb_12
FC10A FC4A gb_16
FN1 FC2 gb_12
FC2 FO2 gb_5
FC2 FN3 gb_17
FN3 FH3 gb_2
FN3 FC4 gb_17
FC4 FO4 gb_5
FC4 FC4A gb_16
FC4A FN5 gb_17
FN5 FH5 gb_2
FN5 FC5A gb_17
FC5A FC6 gb_16
FC6 FC7 gb_16
FC7 FCM7 gb_27
FC7 FC8 gb_16
FC8 FCM8 gb_27
FC8 FC9 gb_16
FCA FCB gb_27
FCB FOB gb_18
FCB FCG gb_27
FOB FHB gb_1
FCG FOG gb_18
FCG FCD gb_27
FOG FHG gb_1
FCD FOD gb_18
FCD FCE gb_27
FOD FHD gb_1
FCE FOZ gb_18
FOZ FPH gb_28
FPH FOH gb_28
FPH FOT1 gb_24
FPH FOT2 gb_24
FOH FHH gb_1
[ exclusions ]
; ai aj
FC9A FN1
FC9A FC4A
FC9A FH5
FC9A FC7
FC9A FCM8
FN10 FC2
FN10 FC4
FN10 FN5
FN10 FC6
FN10 FC8
FC10A FO2
FC10A FN3
FC10A FO4
FC10A FH5
FC10A FC5A
FC10A FC9
FN1 FH3
FN1 FC4
FN1 FN5
FN1 FCA
FC2 FO4
FC2 FC4A
FO2 FH3
FO2 FC4
FN3 FN5
FH3 FO4
FH3 FC4A
FC4 FH5
FC4 FC5A
FO4 FN5
FC4A FC6
FC4A FCA
FN5 FC7
FN5 FC9
FH5 FC6
FC5A FCM7
FC5A FC8
FC5A FCA
FC6 FCM8
FC6 FC9
FCM7 FCM8
FCM7 FC9
FC9 FCA
FOZ FHH
FHH FOT1
FHH FOT2
[ angles ]
; ai aj ak gromos type
FN10 FC9A FC5A ga_27
FN10 FC9A FC9 ga_27
FC5A FC9A FC9 ga_27
FC9A FN10 FC10A ga_27
FC9A FN10 FCA ga_27
FC10A FN10 FCA ga_27
FN10 FC10A FN1 ga_27
FN10 FC10A FC4A ga_27
FN1 FC10A FC4A ga_27
FC10A FN1 FC2 ga_27
FN1 FC2 FO2 ga_27
FN1 FC2 FN3 ga_27
FO2 FC2 FN3 ga_27
FC2 FN3 FH3 ga_25
FC2 FN3 FC4 ga_27
FH3 FN3 FC4 ga_25
FN3 FC4 FO4 ga_27
FN3 FC4 FC4A ga_27
FO4 FC4 FC4A ga_27
FC10A FC4A FC4 ga_27
FC10A FC4A FN5 ga_27
FC4 FC4A FN5 ga_27
FC4A FN5 FH5 ga_25
FC4A FN5 FC5A ga_27
FH5 FN5 FC5A ga_25
FC9A FC5A FN5 ga_27
FC9A FC5A FC6 ga_27
FN5 FC5A FC6 ga_27
FC5A FC6 FC7 ga_27
FC6 FC7 FCM7 ga_27
FC6 FC7 FC8 ga_27
FCM7 FC7 FC8 ga_27
FC7 FC8 FCM8 ga_27
FC7 FC8 FC9 ga_27
FCM8 FC8 FC9 ga_27
FC9A FC9 FC8 ga_27
FN10 FCA FCB ga_15
FCA FCB FOB ga_15
FCA FCB FCG ga_15
FOB FCB FCG ga_13
FCB FOB FHB ga_12
FCB FCG FOG ga_13
FCB FCG FCD ga_15
FOG FCG FCD ga_13
FCG FOG FHG ga_12
FCG FCD FOD ga_13
FCG FCD FCE ga_15
FOD FCD FCE ga_15
FCD FOD FHD ga_12
FCD FCE FOZ ga_15
FCE FOZ FPH ga_26
FOZ FPH FOH ga_5
FOZ FPH FOT1 ga_14
FOZ FPH FOT2 ga_14
FOH FPH FOT1 ga_14
FOH FPH FOT2 ga_14
FOT1 FPH FOT2 ga_29
FPH FOH FHH ga_12
[ impropers ]
; ai aj ak al gromos type
FC9A FN10 FC9 FC5A gi_1
FC9A FC5A FC6 FC7 gi_1
FN10 FC9A FC5A FN5 gi_1
FN10 FC10A FC4A FN5 gi_1
FC10A FN1 FC2 FN3 gi_1
FN1 FC10A FC4A FC4 gi_1
FN1 FC2 FN3 FC4 gi_1
FC2 FN1 FN3 FO2 gi_1
FC2 FN3 FC4 FC4A gi_1
FN3 FC2 FC4 FH3 gi_1
FN3 FC4 FC4A FC10A gi_1
FC4 FN3 FC4A FO4 gi_1
FC4A FN10 FN1 FC10A gi_1
FC4A FC10A FN1 FC2 gi_1
FC4A FC4 FN5 FC10A gi_1
FC5A FC9A FC9 FC8 gi_1
FC5A FN5 FC6 FC9A gi_1
FC5A FC6 FC7 FC8 gi_1
FC6 FC7 FC8 FC9 gi_1
FC7 FC6 FC8 FCM7 gi_1
FC7 FC8 FC9 FC9A gi_1
FC8 FC7 FC9 FCM8 gi_1
FC9 FC9A FC5A FC6 gi_1
FCB FOB FCG FCA gi_2
FCG FOG FCD FCB gi_2
FCD FOD FCE FCG gi_2
[ dihedrals ]
; ai aj ak al gromos type
FC5A FC9A FN10 FC10A gd_14
FC9A FN10 FC10A FC4A gd_14
FC9A FN10 FCA FCB gd_40
FC10A FC4A FN5 FC5A gd_14
FC4A FN5 FC5A FC9A gd_14
FN10 FCA FCB FCG gd_34
FCA FCB FOB FHB gd_23
FCA FCB FCG FCD gd_34
FCB FCG FOG FHG gd_23
FCB FCG FCD FCE gd_34
FCG FCD FOD FHD gd_23
FCG FCD FCE FOZ gd_34
FCD FCE FOZ FPH gd_29
FCE FOZ FPH FOH gd_19
FCE FOZ FPH FOH gd_22
FOZ FPH FOH FHH gd_19
FOZ FPH FOH FHH gd_22
[ FMNR ]
[ atoms ]
FC9A C 0.10000 0
FN10 NR -0.20000 0
FC10A C 0.10000 0
FN1 NR -0.28000 1
FH1 H 0.28000 1
FC2 C 0.38000 2
FO2 O -0.38000 2
FN3 NR -0.28000 3
FH3 H 0.28000 3
FC4 C 0.38000 4
FO4 O -0.38000 4
FC4A C 0.00000 5
FN5 NR -0.28000 6
FH5 H 0.28000 6
FC5A C 0.00000 7
FC6 CR1 0.00000 8
FC7 C 0.00000 9
FCM7 CH3 0.00000 9
FC8 C 0.00000 10
FCM8 CH3 0.00000 10
FC9 CR1 0.00000 11
FCA CH2 0.00000 12
FCB CH1 0.15000 13
FOB OA -0.54800 13
FHB H 0.39800 13
FCG CH1 0.15000 14
FOG OA -0.54800 14
FHG H 0.39800 14
FCD CH1 0.15000 15
FOD OA -0.54800 15
FHD H 0.39800 15
FCE CH2 0.15000 16
FOZ OA -0.36000 16
FPH P 0.63000 16
FOH OA -0.54800 16
FHH H 0.39800 16
FOT1 OM -0.63500 16
FOT2 OM -0.63500 16
[ bonds ]
FC9A FN10 gb_17
FC9A FC5A gb_16
FC9A FC9 gb_16
FN10 FC10A gb_17
FN10 FCA gb_23
FC10A FN1 gb_17
FC10A FC4A gb_16
FN1 FH1 gb_2
FN1 FC2 gb_17
FC2 FO2 gb_15
FC2 FN3 gb_17
FN3 FH3 gb_2
FN3 FC4 gb_17
FC4 FO4 gb_5
FC4 FC4A gb_16
FC4A FN5 gb_17
FN5 FH5 gb_2
FN5 FC5A gb_17
FC5A FC6 gb_16
FC6 FC7 gb_16
FC7 FCM7 gb_27
FC7 FC8 gb_16
FC8 FCM8 gb_27
FC8 FC9 gb_16
FCA FCB gb_27
FCB FOB gb_18
FCB FCG gb_27
FOB FHB gb_1
FCG FOG gb_18
FCG FCD gb_27
FOG FHG gb_1
FCD FOD gb_18
FCD FCE gb_27
FOD FHD gb_1
FCE FOZ gb_18
FOZ FPH gb_28
FPH FOH gb_28
FPH FOT1 gb_24
FPH FOT2 gb_24
FOH FHH gb_1
[ exclusions ]
; ai aj
FC9A FN1
FC9A FC4A
FC9A FH5
FC9A FC7
FC9A FCM8
FN10 FH1
FN10 FC2
FN10 FC4
FN10 FN5
FN10 FC6
FN10 FC8
FC10A FO2
FC10A FN3
FC10A FO4
FC10A FH5
FC10A FC5A
FC10A FC9
FN1 FH3
FN1 FC4
FN1 FN5
FN1 FCA
FH1 FO2
FH1 FN3
FH1 FC4A
FC2 FO4
FC2 FC4A
FO2 FH3
FO2 FC4
FN3 FN5
FH3 FO4
FH3 FC4A
FC4 FH5
FC4 FC5A
FO4 FN5
FC4A FC6
FC4A FCA
FN5 FC7
FN5 FC9
FH5 FC6
FC5A FCM7
FC5A FC8
FC5A FCA
FC6 FCM8
FC6 FC9
FCM7 FCM8
FCM7 FC9
FC9 FCA
FOZ FHH
FHH FOT1
FHH FOT2
FOT1 +N
[ angles ]
; ai aj ak gromos type
FN10 FC9A FC5A ga_27
FN10 FC9A FC9 ga_27
FC5A FC9A FC9 ga_27
FC9A FN10 FC10A ga_27
FC9A FN10 FCA ga_27
FC10A FN10 FCA ga_27
FN10 FC10A FN1 ga_27
FN10 FC10A FC4A ga_27
FN1 FC10A FC4A ga_27
FC10A FN1 FH1 ga_25
FC10A FN1 FC2 ga_27
FH1 FN1 FC2 ga_25
FN1 FC2 FO2 ga_27
FN1 FC2 FN3 ga_27
FO2 FC2 FN3 ga_27
FC2 FN3 FH3 ga_25
FC2 FN3 FC4 ga_27
FH3 FN3 FC4 ga_25
FN3 FC4 FO4 ga_27
FN3 FC4 FC4A ga_27
FO4 FC4 FC4A ga_27
FC10A FC4A FC4 ga_27
FC10A FC4A FN5 ga_27
FC4 FC4A FN5 ga_27
FC4A FN5 FH5 ga_25
FC4A FN5 FC5A ga_27
FH5 FN5 FC5A ga_25
FC9A FC5A FN5 ga_27
FC9A FC5A FC6 ga_27
FN5 FC5A FC6 ga_27
FC5A FC6 FC7 ga_27
FC6 FC7 FCM7 ga_27
FC6 FC7 FC8 ga_27
FCM7 FC7 FC8 ga_27
FC7 FC8 FCM8 ga_27
FC7 FC8 FC9 ga_27
FCM8 FC8 FC9 ga_27
FC9A FC9 FC8 ga_27
FN10 FCA FCB ga_15
FCA FCB FOB ga_15
FCA FCB FCG ga_15
FOB FCB FCG ga_13
FCB FOB FHB ga_12
FCB FCG FOG ga_13
FCB FCG FCD ga_15
FOG FCG FCD ga_13
FCG FOG FHG ga_12
FCG FCD FOD ga_13
FCG FCD FCE ga_15
FOD FCD FCE ga_15
FCD FOD FHD ga_12
FCD FCE FOZ ga_15
FCE FOZ FPH ga_26
FOZ FPH FOH ga_5
FOZ FPH FOT1 ga_14
FOZ FPH FOT2 ga_14
FOH FPH FOT1 ga_14
FOH FPH FOT2 ga_14
FOT1 FPH FOT2 ga_29
FPH FOH FHH ga_12
[ impropers ]
; ai aj ak al gromos type
FC9A FN10 FC9 FC5A gi_1
FC9A FC5A FC6 FC7 gi_1
FN10 FC9A FC5A FN5 gi_1
FN10 FC10A FC4A FN5 gi_1
FC10A FN1 FC2 FN3 gi_1
FN1 FC10A FC2 FH1 gi_1
FN1 FC10A FC4A FC4 gi_1
FN1 FC2 FN3 FC4 gi_1
FC2 FN1 FN3 FO2 gi_1
FC2 FN3 FC4 FC4A gi_1
FN3 FC2 FC4 FH3 gi_1
FN3 FC4 FC4A FC10A gi_1
FC4 FN3 FC4A FO4 gi_1
FC4A FN10 FN1 FC10A gi_1
FC4A FC10A FN1 FC2 gi_1
FC4A FC4 FN5 FC10A gi_1
FC5A FC9A FC9 FC8 gi_1
FC5A FN5 FC6 FC9A gi_1
FC5A FC6 FC7 FC8 gi_1
FC6 FC7 FC8 FC9 gi_1
FC7 FC6 FC8 FCM7 gi_1
FC7 FC8 FC9 FC9A gi_1
FC8 FC7 FC9 FCM8 gi_1
FC9 FC9A FC5A FC6 gi_1
FCB FOB FCG FCA gi_2
FCG FOG FCD FCB gi_2
FCD FOD FCE FCG gi_2
[ dihedrals ]
; ai aj ak al gromos type
FC5A FC9A FN10 FC10A gd_14
FC9A FN10 FC10A FC4A gd_14
FC9A FN10 FCA FCB gd_40
FC10A FC4A FN5 FC5A gd_14
FC4A FN5 FC5A FC9A gd_14
FN10 FCA FCB FCG gd_34
FCA FCB FOB FHB gd_23
FCA FCB FCG FCD gd_34
FCB FCG FOG FHG gd_23
FCB FCG FCD FCE gd_34
FCG FCD FOD FHD gd_23
FCG FCD FCE FOZ gd_34
FCD FCE FOZ FPH gd_29
FCE FOZ FPH FOH gd_19
FCE FOZ FPH FOH gd_22
FOZ FPH FOH FHH gd_19
FOZ FPH FOH FHH gd_22
[ PFN ]
[ atoms ]
FC9A C 0.00000 0
FC10 CR1 0.00000 0
FC10A C 0.00000 0
FC1 CR1 0.00000 1
FC2 CR1 0.00000 1
FC3 C 0.00000 2
FN3 NT -0.83000 3
FH31 H 0.41500 3
FH32 H 0.41500 3
FC4 CR1 0.00000 4
FC4A C 0.15000 5
FN5 NR 0.28500 5
FH5 H 0.41500 5
FC5A C 0.15000 5
FC6 CR1 0.00000 6
FC7 C 0.00000 7
FN7 NT -0.83000 8
FH71 H 0.41500 8
FH72 H 0.41500 8
FC8 CR1 0.00000 9
FC9 CR1 0.00000 9
[ bonds ]
FC9A FC10 gb_16
FC9A FC5A gb_16
FC9A FC9 gb_16
FC10 FC10A gb_16
FC10A FC1 gb_16
FC10A FC4A gb_16
FC1 FC2 gb_16
FC2 FC3 gb_16
FC3 FN3 gb_9
FC3 FC4 gb_16
FN3 FH31 gb_2
FN3 FH32 gb_2
FC4 FC4A gb_16
FC4A FN5 gb_17
FN5 FH5 gb_2
FN5 FC5A gb_17
FC5A FC6 gb_16
FC6 FC7 gb_16
FC7 FN7 gb_9
FC7 FC8 gb_16
FN7 FH71 gb_2
FN7 FH72 gb_2
FC8 FC9 gb_16
[ exclusions ]
; ai aj
FC9A FC1
FC9A FC4A
FC9A FH5
FC9A FC7
FC10 FC2
FC10 FC4
FC10 FN5
FC10 FC6
FC10 FC8
FC10A FC3
FC10A FH5
FC10A FC5A
FC10A FC9
FC1 FN3
FC1 FC4
FC1 FN5
FC2 FC4A
FC3 FN5
FN3 FC4A
FC4 FH5
FC4 FC5A
FC4A FC6
FN5 FC7
FN5 FC9
FH5 FC6
FC5A FN7
FC5A FC8
FC6 FC9
FN7 FC9
[ angles ]
; ai aj ak gromos type
FC10 FC9A FC5A ga_27
FC10 FC9A FC9 ga_27
FC5A FC9A FC9 ga_27
FC9A FC10 FC10A ga_27
FC10 FC10A FC1 ga_27
FC10 FC10A FC4A ga_27
FC1 FC10A FC4A ga_27
FC10A FC1 FC2 ga_27
FC1 FC2 FC3 ga_27
FC2 FC3 FN3 ga_27
FC2 FC3 FC4 ga_27
FN3 FC3 FC4 ga_27
FC3 FN3 FH31 ga_23
FC3 FN3 FH32 ga_23
FH31 FN3 FH32 ga_24
FC3 FC4 FC4A ga_27
FC10A FC4A FC4 ga_27
FC10A FC4A FN5 ga_27
FC4 FC4A FN5 ga_27
FC4A FN5 FH5 ga_25
FC4A FN5 FC5A ga_27
FH5 FN5 FC5A ga_25
FC9A FC5A FN5 ga_27
FC9A FC5A FC6 ga_27
FN5 FC5A FC6 ga_27
FC5A FC6 FC7 ga_27
FC6 FC7 FN7 ga_27
FC6 FC7 FC8 ga_27
FN7 FC7 FC8 ga_27
FC7 FN7 FH71 ga_23
FC7 FN7 FH72 ga_23
FH71 FN7 FH72 ga_24
FC7 FC8 FC9 ga_27
FC9A FC9 FC8 ga_27
[ impropers ]
; ai aj ak al gromos type
FC9A FC10 FC10A FC4A gi_1
FC9A FC10 FC9 FC5A gi_1
FC9A FC5A FC6 FC7 gi_1
FC10 FC9A FC5A FN5 gi_1
FC10 FC10A FC4A FN5 gi_1
FC10A FC1 FC2 FC3 gi_1
FC10A FC4A FN5 FC5A gi_1
FC1 FC10A FC4A FC4 gi_1
FC1 FC2 FC3 FC4 gi_1
FC2 FC3 FC4 FC4A gi_1
FC3 FC2 FC4 FN3 gi_1
FC3 FC4 FC4A FC10A gi_1
FN3 FH31 FH32 FC3 gi_1
FC4A FC10 FC1 FC10A gi_1
FC4A FC10A FC1 FC2 gi_1
FC4A FC4 FN5 FC10A gi_1
FC4A FN5 FC5A FC9A gi_1
FN5 FC4A FC5A FH5 gi_1
FC5A FC9A FC10 FC10A gi_1
FC5A FC9A FC9 FC8 gi_1
FC5A FN5 FC6 FC9A gi_1
FC5A FC6 FC7 FC8 gi_1
FC6 FC7 FC8 FC9 gi_1
FC7 FC8 FC9 FC9A gi_1
FN7 FC6 FC8 FC7 gi_1
FN7 FH71 FH72 FC7 gi_1
FC9 FC9A FC5A FC6 gi_1
[ dihedrals ]
; ai aj ak al gromos type
FC2 FC3 FN3 FH31 gd_14
FC8 FC7 FN7 FH71 gd_14
[ NADP ]
[ atoms ]
AP P 0.76000 0
AO1P OM -0.63500 0
AO2P OM -0.63500 0
AO5* OA -0.36000 0
O3P OA -0.26000 1
NP P 0.76000 1
NO1P OM -0.63500 1
NO2P OM -0.63500 1
NO5* OA -0.36000 1
AC5* CH2 0.00000 2
AC4* CH1 0.16000 3
AO4* OA -0.36000 3
AC1* CH1 0.20000 3
AN9 NR -0.20000 4
AC4 C 0.20000 4
AN3 NR -0.36000 5
AC2 CR1 0.36000 5
AN1 NR -0.36000 6
AC6 C 0.36000 6
AN6 NT -0.83000 7
AH61 H 0.41500 7
AH62 H 0.41500 7
AC5 C 0.00000 8
AN7 NR -0.36000 8
AC8 CR1 0.36000 8
AC2* CH1 0.15000 9
AO2* OA -0.54800 9
AH2* H 0.39800 9
AC3* CH1 0.15000 10
AO3* OA -0.54800 10
AH3* H 0.39800 10
NC5* CH2 0.00000 11
NC4* CH1 0.16000 12
NO4* OA -0.36000 12
NC1* CH1 0.20000 12
NN1 NR 0.10000 13
NC6 CR1 0.30000 13
NC2 CR1 0.25000 13
NC3 C 0.00000 13
NC4 CR1 0.25000 13
NC5 CR1 0.10000 13
NC7 C 0.38000 14
NO7 O -0.38000 14
NN7 NT -0.83000 15
NH71 H 0.41500 15
NH72 H 0.41500 15
NC2* CH1 0.15000 16
NO2* OA -0.54800 16
NH2* H 0.39800 16
NC3* CH1 0.15000 17
NO3* OA -0.54800 17
NH3* H 0.39800 17
[ bonds ]
AP AO1P gb_24
AP AO2P gb_24
AP AO5* gb_28
AP O3P gb_28
AO5* AC5* gb_20
O3P NP gb_28
NP NO1P gb_24
NP NO2P gb_24
NP NO5* gb_28
NO5* NC5* gb_20
AC5* AC4* gb_26
AC4* AO4* gb_20
AC4* AC3* gb_26
AO4* AC1* gb_20
AC1* AN9 gb_22
AC1* AC2* gb_26
AN9 AC4 gb_10
AN9 AC8 gb_10
AC4 AN3 gb_12
AC4 AC5 gb_16
AN3 AC2 gb_7
AC2 AN1 gb_7
AN1 AC6 gb_12
AC6 AN6 gb_9
AC6 AC5 gb_16
AN6 AH61 gb_2
AN6 AH62 gb_2
AC5 AN7 gb_10
AN7 AC8 gb_10
AC2* AO2* gb_20
AC2* AC3* gb_26
AO2* AH2* gb_1
AC3* AO3* gb_20
AO3* AH3* gb_1
NC5* NC4* gb_26
NC4* NO4* gb_20
NC4* NC3* gb_26
NO4* NC1* gb_20
NC1* NN1 gb_23
NC1* NC2* gb_26
NN1 NC6 gb_17
NN1 NC2 gb_17
NC6 NC5 gb_16
NC2 NC3 gb_16
NC3 NC4 gb_16
NC3 NC7 gb_27
NC4 NC5 gb_16
NC7 NO7 gb_5
NC7 NN7 gb_9
NN7 NH71 gb_2
NN7 NH72 gb_2
NC2* NO2* gb_20
NC2* NC3* gb_26
NO2* NH2* gb_1
NC3* NO3* gb_20
NO3* NH3* gb_1
[ exclusions ]
; ai aj
AC1* AN3
AC1* AC5
AC1* AN7
AN9 AC2
AN9 AC6
AC4 AN1
AC4 AN6
AN3 AC6
AN3 AN7
AN3 AC8
AC2 AN6
AC2 AC5
AN1 AN7
AC6 AC8
AN6 AN7
NC1* NC3
NC1* NC5
NN1 NC4
NN1 NC7
NC6 NC3
NC2 NC5
NC5 NC7
[ angles ]
; ai aj ak gromos type
AO1P AP AO2P ga_29
AO1P AP AO5* ga_14
AO1P AP O3P ga_14
AO2P AP AO5* ga_14
AO2P AP O3P ga_14
AO5* AP O3P ga_5
AP AO5* AC5* ga_26
AP O3P NP ga_26
O3P NP NO1P ga_14
O3P NP NO2P ga_14
O3P NP NO5* ga_5
NO1P NP NO2P ga_29
NO1P NP NO5* ga_14
NO2P NP NO5* ga_14
NP NO5* NC5* ga_26
AO5* AC5* AC4* ga_9
AC5* AC4* AO4* ga_9
AC5* AC4* AC3* ga_8
AO4* AC4* AC3* ga_9
AC4* AO4* AC1* ga_10
AO4* AC1* AN9 ga_9
AO4* AC1* AC2* ga_9
AN9 AC1* AC2* ga_9
AC1* AN9 AC4 ga_37
AC1* AN9 AC8 ga_37
AC4 AN9 AC8 ga_7
AN9 AC4 AN3 ga_39
AN9 AC4 AC5 ga_7
AN3 AC4 AC5 ga_27
AC4 AN3 AC2 ga_27
AN3 AC2 AN1 ga_27
AC2 AN1 AC6 ga_27
AN1 AC6 AN6 ga_27
AN1 AC6 AC5 ga_27
AN6 AC6 AC5 ga_27
AC6 AN6 AH61 ga_23
AC6 AN6 AH62 ga_23
AH61 AN6 AH62 ga_24
AC4 AC5 AC6 ga_27
AC4 AC5 AN7 ga_7
AC6 AC5 AN7 ga_39
AC5 AN7 AC8 ga_7
AN9 AC8 AN7 ga_7
AC1* AC2* AO2* ga_9
AC1* AC2* AC3* ga_8
AO2* AC2* AC3* ga_9
AC2* AO2* AH2* ga_12
AC4* AC3* AC2* ga_8
AC4* AC3* AO3* ga_9
AC2* AC3* AO3* ga_9
AC3* AO3* AH3* ga_12
NO5* NC5* NC4* ga_9
NC5* NC4* NO4* ga_9
NC5* NC4* NC3* ga_8
NO4* NC4* NC3* ga_9
NC4* NO4* NC1* ga_10
NO4* NC1* NN1 ga_9
NO4* NC1* NC2* ga_9
NN1 NC1* NC2* ga_8
NC1* NN1 NC6 ga_27
NC1* NN1 NC2 ga_27
NC6 NN1 NC2 ga_27
NN1 NC6 NC5 ga_27
NN1 NC2 NC3 ga_27
NC2 NC3 NC4 ga_27
NC2 NC3 NC7 ga_27
NC4 NC3 NC7 ga_27
NC3 NC4 NC5 ga_27
NC6 NC5 NC4 ga_27
NC3 NC7 NO7 ga_30
NC3 NC7 NN7 ga_19
NO7 NC7 NN7 ga_33
NC7 NN7 NH71 ga_23
NC7 NN7 NH72 ga_23
NH71 NN7 NH72 ga_24
NC1* NC2* NO2* ga_9
NC1* NC2* NC3* ga_8
NO2* NC2* NC3* ga_9
NC2* NO2* NH2* ga_12
NC4* NC3* NC2* ga_8
NC4* NC3* NO3* ga_9
NC2* NC3* NO3* ga_9
NC3* NO3* NH3* ga_12
[ impropers ]
; ai aj ak al gromos type
AC1* AC4 AC8 AN9 gi_1
AN9 AC4 AC5 AN7 gi_1
AC4 AN9 AN3 AC5 gi_1
AC4 AN9 AC8 AN7 gi_1
AC4 AN3 AC2 AN1 gi_1
AC4 AC5 AN7 AC8 gi_1
AN3 AC4 AC5 AC6 gi_1
AN3 AC2 AN1 AC6 gi_1
AC2 AN1 AC6 AC5 gi_1
AN1 AC6 AC5 AC4 gi_1
AN6 AN1 AC5 AC6 gi_1
AN6 AH61 AH62 AC6 gi_1
AC5 AC4 AN3 AC2 gi_1
AC5 AC6 AN7 AC4 gi_1
AC5 AN7 AC8 AN9 gi_1
AC8 AN9 AC4 AC5 gi_1
AC2* AO4* AN9 AC1* gi_2
AC2* AO2* AC3* AC1* gi_2
AC3* AC5* AO4* AC4* gi_2
AC3* AC2* AO3* AC4* gi_2
NN1 NC6 NC2 NC1* gi_1
NN1 NC6 NC5 NC4 gi_1
NN1 NC2 NC3 NC4 gi_1
NC6 NN1 NC2 NC3 gi_1
NC2 NN1 NC6 NC5 gi_1
NC2 NC3 NC4 NC5 gi_1
NC3 NC4 NC5 NC6 gi_1
NC7 NC2 NC4 NC3 gi_1
NC7 NO7 NN7 NC3 gi_1
NN7 NH71 NH72 NC7 gi_1
NC2* NO4* NN1 NC1* gi_2
NC2* NO2* NC3* NC1* gi_2
NC3* NC5* NO4* NC4* gi_2
NC3* NC2* NO3* NC4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
O3P AP AO5* AC5* gd_19
O3P AP AO5* AC5* gd_22
AO5* AP O3P NP gd_19
AO5* AP O3P NP gd_22
AP AO5* AC5* AC4* gd_29
AP O3P NP NO5* gd_19
AP O3P NP NO5* gd_22
O3P NP NO5* NC5* gd_19
O3P NP NO5* NC5* gd_22
NP NO5* NC5* NC4* gd_29
AO5* AC5* AC4* AO4* gd_18
AO5* AC5* AC4* AC3* gd_17
AO5* AC5* AC4* AC3* gd_34
AC3* AC4* AO4* AC1* gd_29
AC5* AC4* AC3* AC2* gd_34
AC5* AC4* AC3* AO3* gd_17
AO4* AC4* AC3* AC2* gd_17
AO4* AC4* AC3* AO3* gd_18
AC4* AO4* AC1* AC2* gd_29
AO4* AC1* AN9 AC4 gd_16
AO4* AC1* AC2* AO2* gd_18
AO4* AC1* AC2* AC3* gd_17
AO4* AC1* AC2* AC3* gd_34
AN9 AC1* AC2* AO2* gd_17
AC5 AC6 AN6 AH61 gd_14
AC1* AC2* AO2* AH2* gd_23
AC1* AC2* AC3* AC4* gd_34
AC1* AC2* AC3* AO3* gd_17
AO2* AC2* AC3* AC4* gd_17
AO2* AC2* AC3* AO3* gd_18
AC4* AC3* AO3* AH3* gd_23
NO5* NC5* NC4* NO4* gd_18
NO5* NC5* NC4* NC3* gd_17
NO5* NC5* NC4* NC3* gd_34
NC3* NC4* NO4* NC1* gd_29
NC5* NC4* NC3* NC2* gd_34
NC5* NC4* NC3* NO3* gd_17
NO4* NC4* NC3* NC2* gd_17
NO4* NC4* NC3* NO3* gd_18
NC4* NO4* NC1* NC2* gd_29
NO4* NC1* NN1 NC2 gd_16
NO4* NC1* NC2* NO2* gd_18
NO4* NC1* NC2* NC3* gd_17
NO4* NC1* NC2* NC3* gd_34
NN1 NC1* NC2* NO2* gd_17
NC2 NC3 NC7 NN7 gd_10
NC3 NC7 NN7 NH71 gd_14
NC1* NC2* NO2* NH2* gd_23
NC1* NC2* NC3* NC4* gd_34
NC1* NC2* NC3* NO3* gd_17
NO2* NC2* NC3* NC4* gd_17
NO2* NC2* NC3* NO3* gd_18
NC4* NC3* NO3* NH3* gd_23
[ NADH ]
[ atoms ]
AP P 0.76000 0
AO1P OM -0.63500 0
AO2P OM -0.63500 0
AO5* OA -0.36000 0
O3P OA -0.26000 1
NP P 0.76000 1
NO1P OM -0.63500 1
NO2P OM -0.63500 1
NO5* OA -0.36000 1
AC5* CH2 0.00000 2
AC4* CH1 0.16000 3
AO4* OA -0.36000 3
AC1* CH1 0.20000 3
AN9 NR -0.20000 4
AC4 C 0.20000 4
AN3 NR -0.36000 5
AC2 CR1 0.36000 5
AN1 NR -0.36000 6
AC6 C 0.36000 6
AN6 NT -0.83000 7
AH61 H 0.41500 7
AH62 H 0.41500 7
AC5 C 0.00000 8
AN7 NR -0.36000 8
AC8 CR1 0.36000 8
AC2* CH1 0.15000 9
AO2* OA -0.54800 9
AH2* H 0.39800 9
AC3* CH1 0.15000 10
AO3* OA -0.54800 10
AH3* H 0.39800 10
NC5* CH2 0.00000 11
NC4* CH1 0.16000 12
NO4* OA -0.36000 12
NC1* CH1 0.20000 12
NN1 NR -0.20000 13
NC6 CR1 0.20000 13
NC2 CR1 0.00000 13
NC3 C 0.00000 13
NC4 CH2 0.00000 13
NC5 CR1 0.00000 13
NC7 C 0.38000 14
NO7 O -0.38000 14
NN7 NT -0.83000 15
NH71 H 0.41500 15
NH72 H 0.41500 15
NC2* CH1 0.15000 16
NO2* OA -0.54800 16
NH2* H 0.39800 16
NC3* CH1 0.15000 17
NO3* OA -0.54800 17
NH3* H 0.39800 17
[ bonds ]
AP AO1P gb_24
AP AO2P gb_24
AP AO5* gb_28
AP O3P gb_28
AO5* AC5* gb_20
O3P NP gb_28
NP NO1P gb_24
NP NO2P gb_24
NP NO5* gb_28
NO5* NC5* gb_20
AC5* AC4* gb_26
AC4* AO4* gb_20
AC4* AC3* gb_26
AO4* AC1* gb_20
AC1* AN9 gb_22
AC1* AC2* gb_26
AN9 AC4 gb_10
AN9 AC8 gb_10
AC4 AN3 gb_12
AC4 AC5 gb_16
AN3 AC2 gb_7
AC2 AN1 gb_7
AN1 AC6 gb_12
AC6 AN6 gb_9
AC6 AC5 gb_16
AN6 AH61 gb_2
AN6 AH62 gb_2
AC5 AN7 gb_10
AN7 AC8 gb_10
AC2* AO2* gb_20
AC2* AC3* gb_26
AO2* AH2* gb_1
AC3* AO3* gb_20
AO3* AH3* gb_1
NC5* NC4* gb_26
NC4* NO4* gb_20
NC4* NC3* gb_26
NO4* NC1* gb_20
NC1* NN1 gb_23
NC1* NC2* gb_26
NN1 NC6 gb_17
NN1 NC2 gb_17
NC6 NC5 gb_16
NC2 NC3 gb_16
NC3 NC4 gb_15
NC3 NC7 gb_27
NC4 NC5 gb_15
NC7 NO7 gb_5
NC7 NN7 gb_9
NN7 NH71 gb_2
NN7 NH72 gb_2
NC2* NO2* gb_20
NC2* NC3* gb_26
NO2* NH2* gb_1
NC3* NO3* gb_20
NO3* NH3* gb_1
[ exclusions ]
; ai aj
AC1* AN3
AC1* AC5
AC1* AN7
AN9 AC2
AN9 AC6
AC4 AN1
AC4 AN6
AN3 AC6
AN3 AN7
AN3 AC8
AC2 AN6
AC2 AC5
AN1 AN7
AC6 AC8
AN6 AN7
NC1* NC3
NC1* NC5
NN1 NC4
NN1 NC7
NC6 NC3
NC2 NC5
NC5 NC7
[ angles ]
; ai aj ak gromos type
AO1P AP AO2P ga_29
AO1P AP AO5* ga_14
AO1P AP O3P ga_14
AO2P AP AO5* ga_14
AO2P AP O3P ga_14
AO5* AP O3P ga_5
AP AO5* AC5* ga_26
AP O3P NP ga_26
O3P NP NO1P ga_14
O3P NP NO2P ga_14
O3P NP NO5* ga_5
NO1P NP NO2P ga_29
NO1P NP NO5* ga_14
NO2P NP NO5* ga_14
NP NO5* NC5* ga_26
AO5* AC5* AC4* ga_9
AC5* AC4* AO4* ga_9
AC5* AC4* AC3* ga_8
AO4* AC4* AC3* ga_9
AC4* AO4* AC1* ga_10
AO4* AC1* AN9 ga_9
AO4* AC1* AC2* ga_9
AN9 AC1* AC2* ga_9
AC1* AN9 AC4 ga_37
AC1* AN9 AC8 ga_37
AC4 AN9 AC8 ga_7
AN9 AC4 AN3 ga_39
AN9 AC4 AC5 ga_7
AN3 AC4 AC5 ga_27
AC4 AN3 AC2 ga_27
AN3 AC2 AN1 ga_27
AC2 AN1 AC6 ga_27
AN1 AC6 AN6 ga_27
AN1 AC6 AC5 ga_27
AN6 AC6 AC5 ga_27
AC6 AN6 AH61 ga_23
AC6 AN6 AH62 ga_23
AH61 AN6 AH62 ga_24
AC4 AC5 AC6 ga_27
AC4 AC5 AN7 ga_7
AC6 AC5 AN7 ga_39
AC5 AN7 AC8 ga_7
AN9 AC8 AN7 ga_7
AC1* AC2* AO2* ga_9
AC1* AC2* AC3* ga_8
AO2* AC2* AC3* ga_9
AC2* AO2* AH2* ga_12
AC4* AC3* AC2* ga_8
AC4* AC3* AO3* ga_9
AC2* AC3* AO3* ga_9
AC3* AO3* AH3* ga_12
NO5* NC5* NC4* ga_9
NC5* NC4* NO4* ga_9
NC5* NC4* NC3* ga_8
NO4* NC4* NC3* ga_9
NC4* NO4* NC1* ga_10
NO4* NC1* NN1 ga_9
NO4* NC1* NC2* ga_9
NN1 NC1* NC2* ga_8
NC1* NN1 NC6 ga_27
NC1* NN1 NC2 ga_27
NC6 NN1 NC2 ga_27
NN1 NC6 NC5 ga_27
NN1 NC2 NC3 ga_27
NC2 NC3 NC4 ga_27
NC2 NC3 NC7 ga_27
NC4 NC3 NC7 ga_27
NC3 NC4 NC5 ga_27
NC6 NC5 NC4 ga_27
NC3 NC7 NO7 ga_30
NC3 NC7 NN7 ga_19
NO7 NC7 NN7 ga_33
NC7 NN7 NH71 ga_23
NC7 NN7 NH72 ga_23
NH71 NN7 NH72 ga_24
NC1* NC2* NO2* ga_9
NC1* NC2* NC3* ga_8
NO2* NC2* NC3* ga_9
NC2* NO2* NH2* ga_12
NC4* NC3* NC2* ga_8
NC4* NC3* NO3* ga_9
NC2* NC3* NO3* ga_9
NC3* NO3* NH3* ga_12
[ impropers ]
; ai aj ak al gromos type
AC1* AC4 AC8 AN9 gi_1
AN9 AC4 AC5 AN7 gi_1
AC4 AN9 AN3 AC5 gi_1
AC4 AN9 AC8 AN7 gi_1
AC4 AN3 AC2 AN1 gi_1
AC4 AC5 AN7 AC8 gi_1
AN3 AC4 AC5 AC6 gi_1
AN3 AC2 AN1 AC6 gi_1
AC2 AN1 AC6 AC5 gi_1
AN1 AC6 AC5 AC4 gi_1
AN6 AN1 AC5 AC6 gi_1
AN6 AH61 AH62 AC6 gi_1
AC5 AC4 AN3 AC2 gi_1
AC5 AC6 AN7 AC4 gi_1
AC5 AN7 AC8 AN9 gi_1
AC8 AN9 AC4 AC5 gi_1
AC2* AO4* AN9 AC1* gi_2
AC2* AO2* AC3* AC1* gi_2
AC3* AC5* AO4* AC4* gi_2
AC3* AC2* AO3* AC4* gi_2
NN1 NC6 NC2 NC1* gi_1
NN1 NC6 NC5 NC4 gi_1
NN1 NC2 NC3 NC4 gi_1
NC6 NN1 NC2 NC3 gi_1
NC2 NN1 NC6 NC5 gi_1
NC2 NC3 NC4 NC5 gi_1
NC3 NC4 NC5 NC6 gi_1
NC7 NC2 NC4 NC3 gi_1
NC7 NO7 NN7 NC3 gi_1
NN7 NH71 NH72 NC7 gi_1
NC2* NO4* NN1 NC1* gi_2
NC2* NO2* NC3* NC1* gi_2
NC3* NC5* NO4* NC4* gi_2
NC3* NC2* NO3* NC4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
O3P AP AO5* AC5* gd_19
O3P AP AO5* AC5* gd_22
AO5* AP O3P NP gd_19
AO5* AP O3P NP gd_22
AP AO5* AC5* AC4* gd_29
AP O3P NP NO5* gd_19
AP O3P NP NO5* gd_22
O3P NP NO5* NC5* gd_19
O3P NP NO5* NC5* gd_22
NP NO5* NC5* NC4* gd_29
AO5* AC5* AC4* AO4* gd_18
AO5* AC5* AC4* AC3* gd_17
AO5* AC5* AC4* AC3* gd_34
AC3* AC4* AO4* AC1* gd_29
AC5* AC4* AC3* AC2* gd_34
AC5* AC4* AC3* AO3* gd_17
AO4* AC4* AC3* AC2* gd_17
AO4* AC4* AC3* AO3* gd_18
AC4* AO4* AC1* AC2* gd_29
AO4* AC1* AN9 AC4 gd_16
AO4* AC1* AC2* AO2* gd_18
AO4* AC1* AC2* AC3* gd_17
AO4* AC1* AC2* AC3* gd_34
AN9 AC1* AC2* AO2* gd_17
AC5 AC6 AN6 AH61 gd_14
AC1* AC2* AO2* AH2* gd_23
AC1* AC2* AC3* AC4* gd_34
AC1* AC2* AC3* AO3* gd_17
AO2* AC2* AC3* AC4* gd_17
AO2* AC2* AC3* AO3* gd_18
AC4* AC3* AO3* AH3* gd_23
NO5* NC5* NC4* NO4* gd_18
NO5* NC5* NC4* NC3* gd_17
NO5* NC5* NC4* NC3* gd_34
NC3* NC4* NO4* NC1* gd_29
NC5* NC4* NC3* NC2* gd_34
NC5* NC4* NC3* NO3* gd_17
NO4* NC4* NC3* NC2* gd_17
NO4* NC4* NC3* NO3* gd_18
NC4* NO4* NC1* NC2* gd_29
NO4* NC1* NN1 NC2 gd_16
NO4* NC1* NC2* NO2* gd_18
NO4* NC1* NC2* NC3* gd_17
NO4* NC1* NC2* NC3* gd_34
NN1 NC1* NC2* NO2* gd_17
NC2 NC3 NC7 NN7 gd_10
NC3 NC7 NN7 NH71 gd_14
NC1* NC2* NO2* NH2* gd_23
NC1* NC2* NC3* NC4* gd_34
NC1* NC2* NC3* NO3* gd_17
NO2* NC2* NC3* NC4* gd_17
NO2* NC2* NC3* NO3* gd_18
NC4* NC3* NO3* NH3* gd_23
[ NDPH ]
[ atoms ]
AP P 0.76000 0
AO1P OM -0.63500 0
AO2P OM -0.63500 0
AO5* OA -0.36000 0
O3P OA -0.26000 1
NP P 0.76000 1
NO1P OM -0.63500 1
NO2P OM -0.63500 1
NO5* OA -0.36000 1
AC5* CH2 0.00000 2
AC4* CH1 0.16000 3
AO4* OA -0.36000 3
AC1* CH1 0.20000 3
AN9 NR -0.20000 4
AC4 C 0.20000 4
AN3 NR -0.36000 5
AC2 CR1 0.36000 5
AN1 NR -0.36000 6
AC6 C 0.36000 6
AN6 NT -0.83000 7
AH61 H 0.41500 7
AH62 H 0.41500 7
AC5 C 0.00000 8
AN7 NR -0.36000 8
AC8 CR1 0.36000 8
AC2* CH1 0.15000 9
AO2* OA -0.36000 9
AP2* P 0.63000 9
AO6* OM -0.63500 9
AO7* OM -0.63500 9
AO8* OA -0.54800 9
AH8* H 0.39800 9
AC3* CH1 0.15000 10
AO3* OA -0.54800 10
AH3* H 0.39800 10
NC5* CH2 0.00000 11
NC4* CH1 0.16000 12
NO4* OA -0.36000 12
NC1* CH1 0.20000 12
NN1 NR -0.20000 13
NC6 CR1 0.20000 13
NC2 CR1 0.00000 13
NC3 C 0.00000 13
NC4 CH2 0.00000 13
NC5 CR1 0.00000 13
NC7 C 0.38000 14
NO7 O -0.38000 14
NN7 NT -0.83000 15
NH71 H 0.41500 15
NH72 H 0.41500 15
NC2* CH1 0.15000 16
NO2* OA -0.54800 16
NH2* H 0.39800 16
NC3* CH1 0.15000 17
NO3* OA -0.54800 17
NH3* H 0.39800 17
[ bonds ]
AP AO1P gb_24
AP AO2P gb_24
AP AO5* gb_28
AP O3P gb_28
AO5* AC5* gb_20
O3P NP gb_28
NP NO1P gb_24
NP NO2P gb_24
NP NO5* gb_28
NO5* NC5* gb_20
AC5* AC4* gb_26
AC4* AO4* gb_20
AC4* AC3* gb_26
AO4* AC1* gb_20
AC1* AN9 gb_22
AC1* AC2* gb_26
AN9 AC4 gb_10
AN9 AC8 gb_10
AC4 AN3 gb_12
AC4 AC5 gb_16
AN3 AC2 gb_7
AC2 AN1 gb_7
AN1 AC6 gb_12
AC6 AN6 gb_9
AC6 AC5 gb_16
AN6 AH61 gb_2
AN6 AH62 gb_2
AC5 AN7 gb_10
AN7 AC8 gb_10
AC2* AO2* gb_20
AC2* AC3* gb_26
AO2* AP2* gb_28
AP2* AO6* gb_24
AP2* AO7* gb_24
AP2* AO8* gb_28
AO8* AH8* gb_1
AC3* AO3* gb_20
AO3* AH3* gb_1
NC5* NC4* gb_26
NC4* NO4* gb_20
NC4* NC3* gb_26
NO4* NC1* gb_20
NC1* NN1 gb_23
NC1* NC2* gb_26
NN1 NC6 gb_17
NN1 NC2 gb_17
NC6 NC5 gb_16
NC2 NC3 gb_16
NC3 NC4 gb_15
NC3 NC7 gb_27
NC4 NC5 gb_15
NC7 NO7 gb_5
NC7 NN7 gb_9
NN7 NH71 gb_2
NN7 NH72 gb_2
NC2* NO2* gb_20
NC2* NC3* gb_26
NO2* NH2* gb_1
NC3* NO3* gb_20
NO3* NH3* gb_1
[ exclusions ]
; ai aj
AC1* AN3
AC1* AC5
AC1* AN7
AN9 AC2
AN9 AC6
AC4 AN1
AC4 AN6
AN3 AC6
AN3 AN7
AN3 AC8
AC2 AN6
AC2 AC5
AN1 AN7
AC6 AC8
AN6 AN7
AO2* AH8*
AO6* AH8*
AO7* AH8*
NC1* NC3
NC1* NC5
NN1 NC4
NN1 NC7
NC6 NC3
NC2 NC5
NC5 NC7
[ angles ]
; ai aj ak gromos type
AO1P AP AO2P ga_29
AO1P AP AO5* ga_14
AO1P AP O3P ga_14
AO2P AP AO5* ga_14
AO2P AP O3P ga_14
AO5* AP O3P ga_5
AP AO5* AC5* ga_26
AP O3P NP ga_26
O3P NP NO1P ga_14
O3P NP NO2P ga_14
O3P NP NO5* ga_5
NO1P NP NO2P ga_29
NO1P NP NO5* ga_14
NO2P NP NO5* ga_14
NP NO5* NC5* ga_26
AO5* AC5* AC4* ga_9
AC5* AC4* AO4* ga_9
AC5* AC4* AC3* ga_8
AO4* AC4* AC3* ga_9
AC4* AO4* AC1* ga_10
AO4* AC1* AN9 ga_9
AO4* AC1* AC2* ga_9
AN9 AC1* AC2* ga_9
AC1* AN9 AC4 ga_37
AC1* AN9 AC8 ga_37
AC4 AN9 AC8 ga_7
AN9 AC4 AN3 ga_39
AN9 AC4 AC5 ga_7
AN3 AC4 AC5 ga_27
AC4 AN3 AC2 ga_27
AN3 AC2 AN1 ga_27
AC2 AN1 AC6 ga_27
AN1 AC6 AN6 ga_27
AN1 AC6 AC5 ga_27
AN6 AC6 AC5 ga_27
AC6 AN6 AH61 ga_23
AC6 AN6 AH62 ga_23
AH61 AN6 AH62 ga_24
AC4 AC5 AC6 ga_27
AC4 AC5 AN7 ga_7
AC6 AC5 AN7 ga_39
AC5 AN7 AC8 ga_7
AN9 AC8 AN7 ga_7
AC1* AC2* AO2* ga_9
AC1* AC2* AC3* ga_8
AO2* AC2* AC3* ga_9
AC2* AO2* AP2* ga_26
AO2* AP2* AO6* ga_14
AO2* AP2* AO7* ga_14
AO2* AP2* AO8* ga_5
AO6* AP2* AO7* ga_29
AO6* AP2* AO8* ga_14
AO7* AP2* AO8* ga_14
AP2* AO8* AH8* ga_12
AC4* AC3* AC2* ga_8
AC4* AC3* AO3* ga_9
AC2* AC3* AO3* ga_9
AC3* AO3* AH3* ga_12
NO5* NC5* NC4* ga_9
NC5* NC4* NO4* ga_9
NC5* NC4* NC3* ga_8
NO4* NC4* NC3* ga_9
NC4* NO4* NC1* ga_10
NO4* NC1* NN1 ga_9
NO4* NC1* NC2* ga_9
NN1 NC1* NC2* ga_8
NC1* NN1 NC6 ga_27
NC1* NN1 NC2 ga_27
NC6 NN1 NC2 ga_27
NN1 NC6 NC5 ga_27
NN1 NC2 NC3 ga_27
NC2 NC3 NC4 ga_27
NC2 NC3 NC7 ga_27
NC4 NC3 NC7 ga_27
NC3 NC4 NC5 ga_27
NC6 NC5 NC4 ga_27
NC3 NC7 NO7 ga_30
NC3 NC7 NN7 ga_19
NO7 NC7 NN7 ga_33
NC7 NN7 NH71 ga_23
NC7 NN7 NH72 ga_23
NH71 NN7 NH72 ga_24
NC1* NC2* NO2* ga_9
NC1* NC2* NC3* ga_8
NO2* NC2* NC3* ga_9
NC2* NO2* NH2* ga_12
NC4* NC3* NC2* ga_8
NC4* NC3* NO3* ga_9
NC2* NC3* NO3* ga_9
NC3* NO3* NH3* ga_12
[ impropers ]
; ai aj ak al gromos type
AC1* AC4 AC8 AN9 gi_1
AN9 AC4 AC5 AN7 gi_1
AC4 AN9 AN3 AC5 gi_1
AC4 AN9 AC8 AN7 gi_1
AC4 AN3 AC2 AN1 gi_1
AC4 AC5 AN7 AC8 gi_1
AN3 AC4 AC5 AC6 gi_1
AN3 AC2 AN1 AC6 gi_1
AC2 AN1 AC6 AC5 gi_1
AN1 AC6 AC5 AC4 gi_1
AN6 AN1 AC5 AC6 gi_1
AN6 AH61 AH62 AC6 gi_1
AC5 AC4 AN3 AC2 gi_1
AC5 AC6 AN7 AC4 gi_1
AC5 AN7 AC8 AN9 gi_1
AC8 AN9 AC4 AC5 gi_1
AC2* AO4* AN9 AC1* gi_2
AC2* AO2* AC3* AC1* gi_2
AC3* AC5* AO4* AC4* gi_2
AC3* AC2* AO3* AC4* gi_2
NN1 NC6 NC2 NC1* gi_1
NN1 NC6 NC5 NC4 gi_1
NN1 NC2 NC3 NC4 gi_1
NC6 NN1 NC2 NC3 gi_1
NC2 NN1 NC6 NC5 gi_1
NC2 NC3 NC4 NC5 gi_1
NC3 NC4 NC5 NC6 gi_1
NC7 NC2 NC4 NC3 gi_1
NC7 NO7 NN7 NC3 gi_1
NN7 NH71 NH72 NC7 gi_1
NC2* NO4* NN1 NC1* gi_2
NC2* NO2* NC3* NC1* gi_2
NC3* NC5* NO4* NC4* gi_2
NC3* NC2* NO3* NC4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
O3P AP AO5* AC5* gd_19
O3P AP AO5* AC5* gd_22
AO5* AP O3P NP gd_19
AO5* AP O3P NP gd_22
AP AO5* AC5* AC4* gd_29
AP O3P NP NO5* gd_19
AP O3P NP NO5* gd_22
O3P NP NO5* NC5* gd_19
O3P NP NO5* NC5* gd_22
NP NO5* NC5* NC4* gd_29
AO5* AC5* AC4* AO4* gd_18
AO5* AC5* AC4* AC3* gd_17
AO5* AC5* AC4* AC3* gd_34
AC3* AC4* AO4* AC1* gd_29
AC5* AC4* AC3* AC2* gd_34
AC5* AC4* AC3* AO3* gd_17
AO4* AC4* AC3* AC2* gd_17
AO4* AC4* AC3* AO3* gd_18
AC4* AO4* AC1* AC2* gd_29
AO4* AC1* AN9 AC4 gd_16
AO4* AC1* AC2* AO2* gd_18
AO4* AC1* AC2* AC3* gd_17
AO4* AC1* AC2* AC3* gd_34
AN9 AC1* AC2* AO2* gd_17
AC5 AC6 AN6 AH61 gd_14
AC1* AC2* AO2* AP2* gd_23
AC1* AC2* AC3* AC4* gd_34
AC1* AC2* AC3* AO3* gd_17
AO2* AC2* AC3* AC4* gd_17
AO2* AC2* AC3* AO3* gd_18
AC2* AO2* AP2* AO8* gd_19
AC2* AO2* AP2* AO8* gd_22
AO2* AP2* AO8* AH8* gd_19
AO2* AP2* AO8* AH8* gd_22
AC4* AC3* AO3* AH3* gd_23
NO5* NC5* NC4* NO4* gd_18
NO5* NC5* NC4* NC3* gd_17
NO5* NC5* NC4* NC3* gd_34
NC3* NC4* NO4* NC1* gd_29
NC5* NC4* NC3* NC2* gd_34
NC5* NC4* NC3* NO3* gd_17
NO4* NC4* NC3* NC2* gd_17
NO4* NC4* NC3* NO3* gd_18
NC4* NO4* NC1* NC2* gd_29
NO4* NC1* NN1 NC2 gd_16
NO4* NC1* NC2* NO2* gd_18
NO4* NC1* NC2* NC3* gd_17
NO4* NC1* NC2* NC3* gd_34
NN1 NC1* NC2* NO2* gd_17
NC2 NC3 NC7 NN7 gd_10
NC3 NC7 NN7 NH71 gd_14
NC1* NC2* NO2* NH2* gd_23
NC1* NC2* NC3* NC4* gd_34
NC1* NC2* NC3* NO3* gd_17
NO2* NC2* NC3* NC4* gd_17
NO2* NC2* NC3* NO3* gd_18
NC4* NC3* NO3* NH3* gd_23
[ NDPP ]
[ atoms ]
AP P 0.76000 0
AO1P OM -0.63500 0
AO2P OM -0.63500 0
AO5* OA -0.36000 0
O3P OA -0.26000 1
NP P 0.76000 1
NO1P OM -0.63500 1
NO2P OM -0.63500 1
NO5* OA -0.36000 1
AC5* CH2 0.00000 2
AC4* CH1 0.16000 3
AO4* OA -0.36000 3
AC1* CH1 0.20000 3
AN9 NR -0.20000 4
AC4 C 0.20000 4
AN3 NR -0.36000 5
AC2 CR1 0.36000 5
AN1 NR -0.36000 6
AC6 C 0.36000 6
AN6 NT -0.83000 7
AH61 H 0.41500 7
AH62 H 0.41500 7
AC5 C 0.00000 8
AN7 NR -0.36000 8
AC8 CR1 0.36000 8
AC2* CH1 0.15000 9
AO2* OA -0.36000 9
AP2* P 0.63000 9
AO6* OM -0.63500 9
AO7* OM -0.63500 9
AO8* OA -0.54800 9
AH8* H 0.39800 9
AC3* CH1 0.15000 10
AO3* OA -0.54800 10
AH3* H 0.39800 10
NC5* CH2 0.00000 11
NC4* CH1 0.16000 12
NO4* OA -0.36000 12
NC1* CH1 0.20000 12
NN1 NR 0.10000 13
NC6 CR1 0.30000 13
NC2 CR1 0.25000 13
NC3 C 0.00000 13
NC4 CR1 0.25000 13
NC5 CR1 0.10000 13
NC7 C 0.38000 14
NO7 O -0.38000 14
NN7 NT -0.83000 15
NH71 H 0.41500 15
NH72 H 0.41500 15
NC2* CH1 0.15000 16
NO2* OA -0.54800 16
NH2* H 0.39800 16
NC3* CH1 0.15000 17
NO3* OA -0.54800 17
NH3* H 0.39800 17
[ bonds ]
AP AO1P gb_24
AP AO2P gb_24
AP AO5* gb_28
AP O3P gb_28
AO5* AC5* gb_20
O3P NP gb_28
NP NO1P gb_24
NP NO2P gb_24
NP NO5* gb_28
NO5* NC5* gb_20
AC5* AC4* gb_26
AC4* AO4* gb_20
AC4* AC3* gb_26
AO4* AC1* gb_20
AC1* AN9 gb_22
AC1* AC2* gb_26
AN9 AC4 gb_10
AN9 AC8 gb_10
AC4 AN3 gb_12
AC4 AC5 gb_16
AN3 AC2 gb_7
AC2 AN1 gb_7
AN1 AC6 gb_12
AC6 AN6 gb_9
AC6 AC5 gb_16
AN6 AH61 gb_2
AN6 AH62 gb_2
AC5 AN7 gb_10
AN7 AC8 gb_10
AC2* AO2* gb_20
AC2* AC3* gb_26
AO2* AP2* gb_28
AP2* AO6* gb_24
AP2* AO7* gb_24
AP2* AO8* gb_28
AO8* AH8* gb_1
AC3* AO3* gb_20
AO3* AH3* gb_1
NC5* NC4* gb_26
NC4* NO4* gb_20
NC4* NC3* gb_26
NO4* NC1* gb_20
NC1* NN1 gb_23
NC1* NC2* gb_26
NN1 NC6 gb_17
NN1 NC2 gb_17
NC6 NC5 gb_16
NC2 NC3 gb_16
NC3 NC4 gb_16
NC3 NC7 gb_27
NC4 NC5 gb_16
NC7 NO7 gb_5
NC7 NN7 gb_9
NN7 NH71 gb_2
NN7 NH72 gb_2
NC2* NO2* gb_20
NC2* NC3* gb_26
NO2* NH2* gb_1
NC3* NO3* gb_20
NO3* NH3* gb_1
[ exclusions ]
; ai aj
AC1* AN3
AC1* AC5
AC1* AN7
AN9 AC2
AN9 AC6
AC4 AN1
AC4 AN6
AN3 AC6
AN3 AN7
AN3 AC8
AC2 AN6
AC2 AC5
AN1 AN7
AC6 AC8
AN6 AN7
AO2* AH8*
AO6* AH8*
AO7* AH8*
NC1* NC3
NC1* NC5
NN1 NC4
NN1 NC7
NC6 NC3
NC2 NC5
NC5 NC7
[ angles ]
; ai aj ak gromos type
AO1P AP AO2P ga_29
AO1P AP AO5* ga_14
AO1P AP O3P ga_14
AO2P AP AO5* ga_14
AO2P AP O3P ga_14
AO5* AP O3P ga_5
AP AO5* AC5* ga_26
AP O3P NP ga_26
O3P NP NO1P ga_14
O3P NP NO2P ga_14
O3P NP NO5* ga_5
NO1P NP NO2P ga_29
NO1P NP NO5* ga_14
NO2P NP NO5* ga_14
NP NO5* NC5* ga_26
AO5* AC5* AC4* ga_9
AC5* AC4* AO4* ga_9
AC5* AC4* AC3* ga_8
AO4* AC4* AC3* ga_9
AC4* AO4* AC1* ga_10
AO4* AC1* AN9 ga_9
AO4* AC1* AC2* ga_9
AN9 AC1* AC2* ga_9
AC1* AN9 AC4 ga_37
AC1* AN9 AC8 ga_37
AC4 AN9 AC8 ga_7
AN9 AC4 AN3 ga_39
AN9 AC4 AC5 ga_7
AN3 AC4 AC5 ga_27
AC4 AN3 AC2 ga_27
AN3 AC2 AN1 ga_27
AC2 AN1 AC6 ga_27
AN1 AC6 AN6 ga_27
AN1 AC6 AC5 ga_27
AN6 AC6 AC5 ga_27
AC6 AN6 AH61 ga_23
AC6 AN6 AH62 ga_23
AH61 AN6 AH62 ga_24
AC4 AC5 AC6 ga_27
AC4 AC5 AN7 ga_7
AC6 AC5 AN7 ga_39
AC5 AN7 AC8 ga_7
AN9 AC8 AN7 ga_7
AC1* AC2* AO2* ga_9
AC1* AC2* AC3* ga_8
AO2* AC2* AC3* ga_9
AC2* AO2* AP2* ga_26
AO2* AP2* AO6* ga_14
AO2* AP2* AO7* ga_14
AO2* AP2* AO8* ga_5
AO6* AP2* AO7* ga_29
AO6* AP2* AO8* ga_14
AO7* AP2* AO8* ga_14
AP2* AO8* AH8* ga_12
AC4* AC3* AC2* ga_8
AC4* AC3* AO3* ga_9
AC2* AC3* AO3* ga_9
AC3* AO3* AH3* ga_12
NO5* NC5* NC4* ga_9
NC5* NC4* NO4* ga_9
NC5* NC4* NC3* ga_8
NO4* NC4* NC3* ga_9
NC4* NO4* NC1* ga_10
NO4* NC1* NN1 ga_9
NO4* NC1* NC2* ga_9
NN1 NC1* NC2* ga_8
NC1* NN1 NC6 ga_27
NC1* NN1 NC2 ga_27
NC6 NN1 NC2 ga_27
NN1 NC6 NC5 ga_27
NN1 NC2 NC3 ga_27
NC2 NC3 NC4 ga_27
NC2 NC3 NC7 ga_27
NC4 NC3 NC7 ga_27
NC3 NC4 NC5 ga_27
NC6 NC5 NC4 ga_27
NC3 NC7 NO7 ga_30
NC3 NC7 NN7 ga_19
NO7 NC7 NN7 ga_33
NC7 NN7 NH71 ga_23
NC7 NN7 NH72 ga_23
NH71 NN7 NH72 ga_24
NC1* NC2* NO2* ga_9
NC1* NC2* NC3* ga_8
NO2* NC2* NC3* ga_9
NC2* NO2* NH2* ga_12
NC4* NC3* NC2* ga_8
NC4* NC3* NO3* ga_9
NC2* NC3* NO3* ga_9
NC3* NO3* NH3* ga_12
[ impropers ]
; ai aj ak al gromos type
AC1* AC4 AC8 AN9 gi_1
AN9 AC4 AC5 AN7 gi_1
AC4 AN9 AN3 AC5 gi_1
AC4 AN9 AC8 AN7 gi_1
AC4 AN3 AC2 AN1 gi_1
AC4 AC5 AN7 AC8 gi_1
AN3 AC4 AC5 AC6 gi_1
AN3 AC2 AN1 AC6 gi_1
AC2 AN1 AC6 AC5 gi_1
AN1 AC6 AC5 AC4 gi_1
AN6 AN1 AC5 AC6 gi_1
AN6 AH61 AH62 AC6 gi_1
AC5 AC4 AN3 AC2 gi_1
AC5 AC6 AN7 AC4 gi_1
AC5 AN7 AC8 AN9 gi_1
AC8 AN9 AC4 AC5 gi_1
AC2* AO4* AN9 AC1* gi_2
AC2* AO2* AC3* AC1* gi_2
AC3* AC5* AO4* AC4* gi_2
AC3* AC2* AO3* AC4* gi_2
NN1 NC6 NC2 NC1* gi_1
NN1 NC6 NC5 NC4 gi_1
NN1 NC2 NC3 NC4 gi_1
NC6 NN1 NC2 NC3 gi_1
NC2 NN1 NC6 NC5 gi_1
NC2 NC3 NC4 NC5 gi_1
NC3 NC4 NC5 NC6 gi_1
NC7 NC2 NC4 NC3 gi_1
NC7 NO7 NN7 NC3 gi_1
NN7 NH71 NH72 NC7 gi_1
NC2* NO4* NN1 NC1* gi_2
NC2* NO2* NC3* NC1* gi_2
NC3* NC5* NO4* NC4* gi_2
NC3* NC2* NO3* NC4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
O3P AP AO5* AC5* gd_19
O3P AP AO5* AC5* gd_22
AO5* AP O3P NP gd_19
AO5* AP O3P NP gd_22
AP AO5* AC5* AC4* gd_29
AP O3P NP NO5* gd_19
AP O3P NP NO5* gd_22
O3P NP NO5* NC5* gd_19
O3P NP NO5* NC5* gd_22
NP NO5* NC5* NC4* gd_29
AO5* AC5* AC4* AO4* gd_18
AO5* AC5* AC4* AC3* gd_17
AO5* AC5* AC4* AC3* gd_34
AC3* AC4* AO4* AC1* gd_29
AC5* AC4* AC3* AC2* gd_34
AC5* AC4* AC3* AO3* gd_17
AO4* AC4* AC3* AC2* gd_17
AO4* AC4* AC3* AO3* gd_18
AC4* AO4* AC1* AC2* gd_29
AO4* AC1* AN9 AC4 gd_16
AO4* AC1* AC2* AO2* gd_18
AO4* AC1* AC2* AC3* gd_17
AO4* AC1* AC2* AC3* gd_34
AN9 AC1* AC2* AO2* gd_17
AC5 AC6 AN6 AH61 gd_14
AC1* AC2* AO2* AP2* gd_23
AC1* AC2* AC3* AC4* gd_34
AC1* AC2* AC3* AO3* gd_17
AO2* AC2* AC3* AC4* gd_17
AO2* AC2* AC3* AO3* gd_18
AC2* AO2* AP2* AO8* gd_19
AC2* AO2* AP2* AO8* gd_22
AO2* AP2* AO8* AH8* gd_19
AO2* AP2* AO8* AH8* gd_22
AC4* AC3* AO3* AH3* gd_23
NO5* NC5* NC4* NO4* gd_18
NO5* NC5* NC4* NC3* gd_17
NO5* NC5* NC4* NC3* gd_34
NC3* NC4* NO4* NC1* gd_29
NC5* NC4* NC3* NC2* gd_34
NC5* NC4* NC3* NO3* gd_17
NO4* NC4* NC3* NC2* gd_17
NO4* NC4* NC3* NO3* gd_18
NC4* NO4* NC1* NC2* gd_29
NO4* NC1* NN1 NC2 gd_16
NO4* NC1* NC2* NO2* gd_18
NO4* NC1* NC2* NC3* gd_17
NO4* NC1* NC2* NC3* gd_34
NN1 NC1* NC2* NO2* gd_17
NC2 NC3 NC7 NN7 gd_10
NC3 NC7 NN7 NH71 gd_14
NC1* NC2* NO2* NH2* gd_23
NC1* NC2* NC3* NC4* gd_34
NC1* NC2* NC3* NO3* gd_17
NO2* NC2* NC3* NC4* gd_17
NO2* NC2* NC3* NO3* gd_18
NC4* NC3* NO3* NH3* gd_23
[ NDPHN ]
[ atoms ]
AP P 1.02000 0
AO1P OA -0.54800 0
AH1P H 0.39800 0
AO2P O -0.38000 0
AO5* OA -0.36000 0
O3P OA -0.26000 1
NP P 1.02000 1
NO1P OA -0.54800 1
NH1P H 0.39800 1
NO2P O -0.38000 1
NO5* OA -0.36000 1
AC5* CH2 0.00000 2
AC4* CH1 0.16000 3
AO4* OA -0.36000 3
AC1* CH1 0.20000 3
AN9 NR -0.20000 4
AC4 C 0.20000 4
AN3 NR -0.36000 5
AC2 CR1 0.36000 5
AN1 NR -0.36000 6
AC6 C 0.36000 6
AN6 NT -0.83000 7
AH61 H 0.41500 7
AH62 H 0.41500 7
AC5 C 0.00000 8
AN7 NR -0.36000 8
AC8 CR1 0.36000 8
AC2* CH1 0.15000 9
AO2* OA -0.36000 9
AP2* P 0.89000 9
AO6* O -0.38000 9
AO7* OA -0.54800 9
AH7* H 0.39800 9
AO8* OA -0.54800 9
AH8* H 0.39800 9
AC3* CH1 0.15000 10
AO3* OA -0.54800 10
AH3* H 0.39800 10
NC5* CH2 0.00000 11
NC4* CH1 0.16000 12
NO4* OA -0.36000 12
NC1* CH1 0.20000 12
NN1 NR -0.20000 13
NC6 CR1 0.20000 13
NC2 CR1 0.00000 13
NC3 C 0.00000 13
NC4 CH2 0.00000 13
NC5 CR1 0.00000 13
NC7 C 0.38000 14
NO7 O -0.38000 14
NN7 NT -0.83000 15
NH71 H 0.41500 15
NH72 H 0.41500 15
NC2* CH1 0.15000 16
NO2* OA -0.54800 16
NH2* H 0.39800 16
NC3* CH1 0.15000 17
NO3* OA -0.54800 17
NH3* H 0.39800 17
[ bonds ]
AP AO1P gb_28
AP AO2P gb_24
AP AO5* gb_28
AP O3P gb_28
AO1P AH1P gb_1
AO5* AC5* gb_20
O3P NP gb_28
NP NO1P gb_28
NP NO2P gb_24
NP NO5* gb_28
NO1P NH1P gb_1
NO5* NC5* gb_20
AC5* AC4* gb_26
AC4* AO4* gb_20
AC4* AC3* gb_26
AO4* AC1* gb_20
AC1* AN9 gb_22
AC1* AC2* gb_26
AN9 AC4 gb_10
AN9 AC8 gb_10
AC4 AN3 gb_12
AC4 AC5 gb_16
AN3 AC2 gb_7
AC2 AN1 gb_7
AN1 AC6 gb_12
AC6 AN6 gb_9
AC6 AC5 gb_16
AN6 AH61 gb_2
AN6 AH62 gb_2
AC5 AN7 gb_10
AN7 AC8 gb_10
AC2* AO2* gb_20
AC2* AC3* gb_26
AO2* AP2* gb_28
AP2* AO6* gb_24
AP2* AO7* gb_28
AP2* AO8* gb_28
AO7* AH7* gb_1
AO8* AH8* gb_1
AC3* AO3* gb_20
AO3* AH3* gb_1
NC5* NC4* gb_26
NC4* NO4* gb_20
NC4* NC3* gb_26
NO4* NC1* gb_20
NC1* NN1 gb_23
NC1* NC2* gb_26
NN1 NC6 gb_17
NN1 NC2 gb_17
NC6 NC5 gb_16
NC2 NC3 gb_16
NC3 NC4 gb_15
NC3 NC7 gb_27
NC4 NC5 gb_15
NC7 NO7 gb_5
NC7 NN7 gb_9
NN7 NH71 gb_2
NN7 NH72 gb_2
NC2* NO2* gb_20
NC2* NC3* gb_26
NO2* NH2* gb_1
NC3* NO3* gb_20
NO3* NH3* gb_1
[ exclusions ]
; ai aj
AH1P AO2P
AH1P AO5*
AH1P O3P
O3P NH1P
NH1P NO2P
NH1P NO5*
AC1* AN3
AC1* AC5
AC1* AN7
AN9 AC2
AN9 AC6
AC4 AN1
AC4 AN6
AN3 AC6
AN3 AN7
AN3 AC8
AC2 AN6
AC2 AC5
AN1 AN7
AC6 AC8
AN6 AN7
AO2* AH7*
AO2* AH8*
AO6* AH7*
AO6* AH8*
AO7* AH8*
AH7* AO8*
AH7* AH8*
NC1* NC3
NC1* NC5
NN1 NC4
NN1 NC7
NC6 NC3
NC2 NC5
NC5 NC7
[ angles ]
; ai aj ak gromos type
AO1P AP AO2P ga_14
AO1P AP AO5* ga_14
AO1P AP O3P ga_14
AO2P AP AO5* ga_14
AO2P AP O3P ga_14
AO5* AP O3P ga_14
AP AO1P AH1P ga_12
AP AO5* AC5* ga_26
AP O3P NP ga_26
O3P NP NO1P ga_14
O3P NP NO2P ga_14
O3P NP NO5* ga_14
NO1P NP NO2P ga_14
NO1P NP NO5* ga_14
NO2P NP NO5* ga_14
NP NO1P NH1P ga_12
NP NO5* NC5* ga_26
AO5* AC5* AC4* ga_9
AC5* AC4* AO4* ga_9
AC5* AC4* AC3* ga_8
AO4* AC4* AC3* ga_9
AC4* AO4* AC1* ga_10
AO4* AC1* AN9 ga_9
AO4* AC1* AC2* ga_9
AN9 AC1* AC2* ga_9
AC1* AN9 AC4 ga_37
AC1* AN9 AC8 ga_37
AC4 AN9 AC8 ga_7
AN9 AC4 AN3 ga_39
AN9 AC4 AC5 ga_7
AN3 AC4 AC5 ga_27
AC4 AN3 AC2 ga_27
AN3 AC2 AN1 ga_27
AC2 AN1 AC6 ga_27
AN1 AC6 AN6 ga_27
AN1 AC6 AC5 ga_27
AN6 AC6 AC5 ga_27
AC6 AN6 AH61 ga_23
AC6 AN6 AH62 ga_23
AH61 AN6 AH62 ga_24
AC4 AC5 AC6 ga_27
AC4 AC5 AN7 ga_7
AC6 AC5 AN7 ga_39
AC5 AN7 AC8 ga_7
AN9 AC8 AN7 ga_7
AC1* AC2* AO2* ga_9
AC1* AC2* AC3* ga_8
AO2* AC2* AC3* ga_9
AC2* AO2* AP2* ga_26
AO2* AP2* AO6* ga_14
AO2* AP2* AO7* ga_14
AO2* AP2* AO8* ga_14
AO6* AP2* AO7* ga_14
AO6* AP2* AO8* ga_14
AO7* AP2* AO8* ga_14
AP2* AO7* AH7* ga_12
AP2* AO8* AH8* ga_12
AC4* AC3* AC2* ga_8
AC4* AC3* AO3* ga_9
AC2* AC3* AO3* ga_9
AC3* AO3* AH3* ga_12
NO5* NC5* NC4* ga_9
NC5* NC4* NO4* ga_9
NC5* NC4* NC3* ga_8
NO4* NC4* NC3* ga_9
NC4* NO4* NC1* ga_10
NO4* NC1* NN1 ga_9
NO4* NC1* NC2* ga_9
NN1 NC1* NC2* ga_8
NC1* NN1 NC6 ga_27
NC1* NN1 NC2 ga_27
NC6 NN1 NC2 ga_27
NN1 NC6 NC5 ga_27
NN1 NC2 NC3 ga_27
NC2 NC3 NC4 ga_27
NC2 NC3 NC7 ga_27
NC4 NC3 NC7 ga_27
NC3 NC4 NC5 ga_27
NC6 NC5 NC4 ga_27
NC3 NC7 NO7 ga_30
NC3 NC7 NN7 ga_19
NO7 NC7 NN7 ga_33
NC7 NN7 NH71 ga_23
NC7 NN7 NH72 ga_23
NH71 NN7 NH72 ga_24
NC1* NC2* NO2* ga_9
NC1* NC2* NC3* ga_8
NO2* NC2* NC3* ga_9
NC2* NO2* NH2* ga_12
NC4* NC3* NC2* ga_8
NC4* NC3* NO3* ga_9
NC2* NC3* NO3* ga_9
NC3* NO3* NH3* ga_12
[ impropers ]
; ai aj ak al gromos type
AC1* AC4 AC8 AN9 gi_1
AN9 AC4 AC5 AN7 gi_1
AC4 AN9 AN3 AC5 gi_1
AC4 AN9 AC8 AN7 gi_1
AC4 AN3 AC2 AN1 gi_1
AC4 AC5 AN7 AC8 gi_1
AN3 AC4 AC5 AC6 gi_1
AN3 AC2 AN1 AC6 gi_1
AC2 AN1 AC6 AC5 gi_1
AN1 AC6 AC5 AC4 gi_1
AN6 AN1 AC5 AC6 gi_1
AN6 AH61 AH62 AC6 gi_1
AC5 AC4 AN3 AC2 gi_1
AC5 AC6 AN7 AC4 gi_1
AC5 AN7 AC8 AN9 gi_1
AC8 AN9 AC4 AC5 gi_1
AC2* AO4* AN9 AC1* gi_2
AC2* AO2* AC3* AC1* gi_2
AC3* AC5* AO4* AC4* gi_2
AC3* AC2* AO3* AC4* gi_2
NN1 NC6 NC2 NC1* gi_1
NN1 NC6 NC5 NC4 gi_1
NN1 NC2 NC3 NC4 gi_1
NC6 NN1 NC2 NC3 gi_1
NC2 NN1 NC6 NC5 gi_1
NC2 NC3 NC4 NC5 gi_1
NC3 NC4 NC5 NC6 gi_1
NC7 NC2 NC4 NC3 gi_1
NC7 NO7 NN7 NC3 gi_1
NN7 NH71 NH72 NC7 gi_1
NC2* NO4* NN1 NC1* gi_2
NC2* NO2* NC3* NC1* gi_2
NC3* NC5* NO4* NC4* gi_2
NC3* NC2* NO3* NC4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
AO5* AP AO1P AH1P gd_19
AO5* AP AO1P AH1P gd_22
O3P AP AO5* AC5* gd_19
O3P AP AO5* AC5* gd_22
AO5* AP O3P NP gd_19
AO5* AP O3P NP gd_22
AP AO5* AC5* AC4* gd_29
AP O3P NP NO5* gd_19
AP O3P NP NO5* gd_22
NO5* NP NO1P NH1P gd_19
NO5* NP NO1P NH1P gd_22
O3P NP NO5* NC5* gd_19
O3P NP NO5* NC5* gd_22
NP NO5* NC5* NC4* gd_29
AO5* AC5* AC4* AO4* gd_18
AO5* AC5* AC4* AC3* gd_17
AO5* AC5* AC4* AC3* gd_34
AC3* AC4* AO4* AC1* gd_29
AC5* AC4* AC3* AC2* gd_34
AC5* AC4* AC3* AO3* gd_17
AO4* AC4* AC3* AC2* gd_17
AO4* AC4* AC3* AO3* gd_18
AC4* AO4* AC1* AC2* gd_29
AO4* AC1* AN9 AC4 gd_16
AO4* AC1* AC2* AO2* gd_18
AO4* AC1* AC2* AC3* gd_17
AO4* AC1* AC2* AC3* gd_34
AN9 AC1* AC2* AO2* gd_17
AC5 AC6 AN6 AH61 gd_14
AC1* AC2* AO2* AP2* gd_23
AC1* AC2* AC3* AC4* gd_34
AC1* AC2* AC3* AO3* gd_17
AO2* AC2* AC3* AC4* gd_17
AO2* AC2* AC3* AO3* gd_18
AC2* AO2* AP2* AO8* gd_19
AC2* AO2* AP2* AO8* gd_22
AO2* AP2* AO7* AH7* gd_19
AO2* AP2* AO7* AH7* gd_22
AO2* AP2* AO8* AH8* gd_19
AO2* AP2* AO8* AH8* gd_22
AC4* AC3* AO3* AH3* gd_23
NO5* NC5* NC4* NO4* gd_18
NO5* NC5* NC4* NC3* gd_17
NO5* NC5* NC4* NC3* gd_34
NC3* NC4* NO4* NC1* gd_29
NC5* NC4* NC3* NC2* gd_34
NC5* NC4* NC3* NO3* gd_17
NO4* NC4* NC3* NC2* gd_17
NO4* NC4* NC3* NO3* gd_18
NC4* NO4* NC1* NC2* gd_29
NO4* NC1* NN1 NC2 gd_16
NO4* NC1* NC2* NO2* gd_18
NO4* NC1* NC2* NC3* gd_17
NO4* NC1* NC2* NC3* gd_34
NN1 NC1* NC2* NO2* gd_17
NC2 NC3 NC7 NN7 gd_10
NC3 NC7 NN7 NH71 gd_14
NC1* NC2* NO2* NH2* gd_23
NC1* NC2* NC3* NC4* gd_34
NC1* NC2* NC3* NO3* gd_17
NO2* NC2* NC3* NC4* gd_17
NO2* NC2* NC3* NO3* gd_18
NC4* NC3* NO3* NH3* gd_23
[ GLCA ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH2 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C5 -O1 C3 C4 gi_2
C1 C3 O2 C2 gi_2
C1 O5 O1 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 O5 gd_5
O6 C6 C5 O5 gd_37
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_6
O5 C1 O1 +C4 gd_28
[ GLCB ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH2 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C2 O5 O1 C1 gi_2
C5 -O1 C3 C4 gi_2
C1 C3 O2 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 O5 gd_5
O6 C6 C5 O5 gd_37
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_2
O5 C1 O1 +C4 gd_32
[ GALA ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH2 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 -O1 C3 C5 gi_2
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C1 C3 O2 C2 gi_2
C1 O5 O1 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 C4 gd_1
O6 C6 C5 O5 gd_3
O6 C6 C5 O5 gd_35
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_6
O5 C1 O1 +C4 gd_28
[ GALB ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH2 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 -O1 C3 C5 gi_2
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C2 O5 O1 C1 gi_2
C1 C3 O2 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 C4 gd_1
O6 C6 C5 O5 gd_3
O6 C6 C5 O5 gd_35
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_2
O5 C1 O1 +C4 gd_32
[ MANA ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH2 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C2 C3 O2 C1 gi_2
C5 -O1 C3 C4 gi_2
C1 O5 O1 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 C6 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
C3 C2 C1 O1 gd_34
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 O5 gd_5
O6 C6 C5 O5 gd_37
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_6
O5 C1 O1 +C4 gd_28
[ MANB ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH2 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C2 C3 O2 C1 gi_2
C2 O5 O1 C1 gi_2
C5 -O1 C3 C4 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 C6 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
C3 C2 C1 O1 gd_34
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 O5 gd_5
O6 C6 C5 O5 gd_37
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_2
O5 C1 O1 +C4 gd_32
[ TRH ]
[ atoms ]
HO4 H 0.41000 0
O4 OA -0.64200 0
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 CH1 0.23200 3
O6 OA -0.64200 3
HO6 H 0.41000 3
C5 CH1 0.37800 4
O5 OA -0.45000 4
C1 CH1 0.24200 4
O1 OA -0.34000 4
C1' CH1 0.24200 4
O5' OA -0.45000 4
C5' CH1 0.37800 4
C4' CH1 0.27500 5
O4' OA -0.60000 5
HO4' H 0.47000 5
C3' CH1 0.23200 6
O3' OA -0.64200 6
HO3' H 0.41000 6
C2' CH1 0.23200 7
O2' OA -0.64200 7
HO2' H 0.41000 7
C6' CH1 0.23200 8
O6' OA -0.64200 8
HO6' H 0.41000 8
[ bonds ]
HO4 O4 gb_1
O4 C4 gb_20
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O6 gb_20
C6 C5 gb_26
O6 HO6 gb_1
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 C1' gb_20
C1' O5' gb_20
C1' C2' gb_26
O5' C5' gb_20
C5' C4' gb_26
C5' C6' gb_26
C4' O4' gb_20
C4' C3' gb_26
O4' HO4' gb_1
C3' O3' gb_20
C3' C2' gb_26
O3' HO3' gb_1
C2' O2' gb_20
O2' HO2' gb_1
C6' O6' gb_20
O6' HO6' gb_1
[ angles ]
; ai aj ak gromos type
HO4 O4 C4 ga_12
O4 C4 C3 ga_9
O4 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O6 C6 C5 ga_9
C6 O6 HO6 ga_12
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 C1' ga_10
O1 C1' O5' ga_9
O1 C1' C2' ga_9
O5' C1' C2' ga_9
C1' O5' C5' ga_10
O5' C5' C4' ga_9
O5' C5' C6' ga_9
C4' C5' C6' ga_8
C5' C4' O4' ga_9
C5' C4' C3' ga_8
O4' C4' C3' ga_9
C4' O4' HO4' ga_12
C4' C3' O3' ga_9
C4' C3' C2' ga_8
O3' C3' C2' ga_9
C3' O3' HO3' ga_12
C1' C2' C3' ga_8
C1' C2' O2' ga_9
C3' C2' O2' ga_9
C2' O2' HO2' ga_12
C5' C6' O6' ga_9
C6' O6' HO6' ga_12
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C5 O4 C3 C4 gi_2
C1 C3 O2 C2 gi_2
C1 O5 O1 C2 gi_2
C1' C3' O2' C2' gi_2
C5' O5' C6' C4' gi_2
C5' O4' C3' C4' gi_2
C3' O3' C2' C4' gi_2
C2' O1 O5' C1' gi_2
[ dihedrals ]
; ai aj ak al gromos type
HO4 O4 C4 C3 gd_30
O4 C4 C3 O3 gd_18
O4 C4 C3 C2 gd_17
C4 C3 C2 C1 gd_34
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
O4 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
C5 C6 O6 HO6 gd_30
O6 C6 C5 O5 gd_5
O6 C6 C5 O5 gd_37
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 C1' gd_6
O5 C1 O1 C1' gd_28
C1 O1 C1' O5' gd_6
C1 O1 C1' O5' gd_28
C2' C1' O5' C5' gd_29
O1 C1' C2' C3' gd_17
O1 C1' C2' O2' gd_18
O5' C1' C2' C3' gd_17
C1' O5' C5' C4' gd_29
O5' C5' C4' C3' gd_17
C6' C5' C4' O4' gd_17
O5' C5' C6' O6' gd_5
O5' C5' C6' O6' gd_37
C2' C3' O3' HO3' gd_30
C3' C4' O4' HO4' gd_30
C5' C4' C3' O3' gd_17
C5' C4' C3' C2' gd_34
O4' C4' C3' C2' gd_17
O4' C4' C3' O3' gd_18
C4' C3' C2' C1' gd_34
C4' C3' C2' O2' gd_17
O3' C3' C2' C1' gd_17
O3' C3' C2' O2' gd_18
C1' C2' O2' HO2' gd_30
C5' C6' O6' HO6' gd_30
[ UGLB ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 C 0.36000 3
O61 OM -0.68000 3
O62 OM -0.68000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O61 gb_6
C6 O62 gb_6
C6 C5 gb_27
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O61 C6 O62 ga_38
O61 C6 C5 ga_22
O62 C6 C5 ga_22
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C2 O5 O1 C1 gi_2
C6 O61 O62 C5 gi_1
C5 -O1 C3 C4 gi_2
C1 C3 O2 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
O61 C6 C5 O5 gd_40
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_2
O5 C1 O1 +C4 gd_32
[ UMNB ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 C 0.36000 3
O61 OM -0.68000 3
O62 OM -0.68000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O61 gb_6
C6 O62 gb_6
C6 C5 gb_27
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O61 C6 O62 ga_38
O61 C6 C5 ga_22
O62 C6 C5 ga_22
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C2 C3 O2 C1 gi_2
C2 O5 O1 C1 gi_2
C6 O61 O62 C5 gi_1
C5 -O1 C3 C4 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
O61 C6 C5 O5 gd_40
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_2
O5 C1 O1 +C4 gd_32
[ UGAA ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 C 0.36000 3
O61 OM -0.68000 3
O62 OM -0.68000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O61 gb_6
C6 O62 gb_6
C6 C5 gb_27
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O61 C6 O62 ga_38
O61 C6 C5 ga_22
O62 C6 C5 ga_22
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 -O1 C3 C5 gi_2
C4 C6 O5 C5 gi_2
C3 O3 C2 C4 gi_2
C6 O61 O62 C5 gi_1
C1 C3 O2 C2 gi_2
C1 O5 O1 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
O61 C6 C5 O5 gd_40
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_6
O5 C1 O1 +C4 gd_28
[ UGUA ]
[ atoms ]
C4 CH1 0.23200 0
C3 CH1 0.23200 1
O3 OA -0.64200 1
HO3 H 0.41000 1
C2 CH1 0.23200 2
O2 OA -0.64200 2
HO2 H 0.41000 2
C6 C 0.36000 3
O61 OM -0.68000 3
O62 OM -0.68000 3
C5 CH1 0.37600 4
O5 OA -0.48000 4
C1 CH1 0.232 4
O1 OA -0.360 4
[ bonds ]
C4 C3 gb_26
C4 C5 gb_26
C3 O3 gb_20
C3 C2 gb_26
O3 HO3 gb_1
C2 O2 gb_20
C2 C1 gb_26
O2 HO2 gb_1
C6 O61 gb_6
C6 O62 gb_6
C6 C5 gb_27
C5 O5 gb_20
O5 C1 gb_20
C1 O1 gb_20
O1 +C4 gb_20
[ angles ]
; ai aj ak gromos type
-C1 -O1 C4 ga_10
-O1 C4 C3 ga_9
-O1 C4 C5 ga_9
C3 C4 C5 ga_8
C4 C3 O3 ga_9
C4 C3 C2 ga_8
O3 C3 C2 ga_9
C3 O3 HO3 ga_12
C3 C2 O2 ga_9
C3 C2 C1 ga_8
O2 C2 C1 ga_9
C2 O2 HO2 ga_12
O61 C6 O62 ga_38
O61 C6 C5 ga_22
O62 C6 C5 ga_22
C4 C5 C6 ga_8
C4 C5 O5 ga_9
C6 C5 O5 ga_9
C5 O5 C1 ga_10
C2 C1 O5 ga_9
C2 C1 O1 ga_9
O5 C1 O1 ga_9
C1 O1 +C4 ga_10
[ impropers ]
; ai aj ak al gromos type
C4 -O1 C3 C5 gi_2
C4 O3 C2 C3 gi_2
C4 C6 O5 C5 gi_2
C6 O61 O62 C5 gi_1
C1 C3 O2 C2 gi_2
C1 O5 O1 C2 gi_2
[ dihedrals ]
; ai aj ak al gromos type
-C1 -O1 C4 C3 gd_30
-O1 C4 C3 O3 gd_18
-O1 C4 C3 C2 gd_17
C5 C4 C3 O3 gd_17
C5 C4 C3 C2 gd_34
-O1 C4 C5 C6 gd_17
C3 C4 C5 O5 gd_34
C3 C4 C5 O5 gd_17
C2 C3 O3 HO3 gd_30
C4 C3 C2 O2 gd_17
C4 C3 C2 C1 gd_34
O3 C3 C2 O2 gd_18
O3 C3 C2 C1 gd_17
C1 C2 O2 HO2 gd_30
C3 C2 C1 O5 gd_34
C3 C2 C1 O5 gd_17
C3 C2 C1 O1 gd_17
O2 C2 C1 O1 gd_18
O61 C6 C5 O5 gd_40
C4 C5 O5 C1 gd_29
C5 O5 C1 C2 gd_29
O5 C1 O1 +C4 gd_6
O5 C1 O1 +C4 gd_28
[ DPPC ]
[ atoms ]
C33 CH3 0.25000 0
C34 CH3 0.25000 0
C35 CH3 0.25000 0
N NL 0.00000 0
C32 CH2 0.25000 0
C31 CH2 0.00000 1
O32 OA -0.36000 2
P P 0.99000 2
O33 OM -0.63500 2
O34 OM -0.63500 2
O31 OA -0.36000 2
C3 CH2 0.00000 3
C2 CH1 0.16000 4
O21 OE -0.36000 4
C21 C 0.58000 4
O22 O -0.38000 4
C22 CH2 0.00000 5
C23 CH2 0.00000 5
C24 CH2 0.00000 6
C25 CH2 0.00000 6
C26 CH2 0.00000 7
C27 CH2 0.00000 7
C28 CH2 0.00000 8
C29 CH2 0.00000 8
C210 CH2 0.00000 9
C211 CH2 0.00000 9
C212 CH2 0.00000 10
C213 CH2 0.00000 10
C214 CH2 0.00000 11
C215 CH2 0.00000 11
C216 CH3 0.00000 12
C1 CH2 0.16000 13
O11 OE -0.36000 13
C11 C 0.58000 13
O12 O -0.38000 13
C12 CH2 0.00000 14
C13 CH2 0.00000 14
C14 CH2 0.00000 15
C15 CH2 0.00000 15
C16 CH2 0.00000 16
C17 CH2 0.00000 16
C18 CH2 0.00000 17
C19 CH2 0.00000 17
C110 CH2 0.00000 18
C111 CH2 0.00000 18
C112 CH2 0.00000 19
C113 CH2 0.00000 19
C114 CH2 0.00000 20
C115 CH2 0.00000 20
C116 CH3 0.00000 21
[ bonds ]
C33 N gb_21
C34 N gb_21
C35 N gb_21
N C32 gb_21
C32 C31 gb_27
C31 O32 gb_18
O32 P gb_28
P O33 gb_24
P O34 gb_24
P O31 gb_28
O31 C3 gb_18
C3 C2 gb_27
C2 O21 gb_18
C2 C1 gb_27
O21 C21 gb_10
C21 O22 gb_5
C21 C22 gb_23
C22 C23 gb_27
C23 C24 gb_27
C24 C25 gb_27
C25 C26 gb_27
C26 C27 gb_27
C27 C28 gb_27
C28 C29 gb_27
C29 C210 gb_27
C210 C211 gb_27
C211 C212 gb_27
C212 C213 gb_27
C213 C214 gb_27
C214 C215 gb_27
C215 C216 gb_27
C1 O11 gb_18
O11 C11 gb_10
C11 O12 gb_5
C11 C12 gb_23
C12 C13 gb_27
C13 C14 gb_27
C14 C15 gb_27
C15 C16 gb_27
C16 C17 gb_27
C17 C18 gb_27
C18 C19 gb_27
C19 C110 gb_27
C110 C111 gb_27
C111 C112 gb_27
C112 C113 gb_27
C113 C114 gb_27
C114 C115 gb_27
C115 C116 gb_27
[ angles ]
; ai aj ak gromos type
C33 N C34 ga_13
C33 N C35 ga_13
C33 N C32 ga_13
C34 N C35 ga_13
C34 N C32 ga_13
C35 N C32 ga_13
N C32 C31 ga_15
C32 C31 O32 ga_15
C31 O32 P ga_26
O32 P O33 ga_14
O32 P O34 ga_14
O32 P O31 ga_5
O33 P O34 ga_29
O33 P O31 ga_14
O34 P O31 ga_14
P O31 C3 ga_26
O31 C3 C2 ga_15
C3 C2 O21 ga_13
C3 C2 C1 ga_13
O21 C2 C1 ga_13
C2 O21 C21 ga_22
O21 C21 O22 ga_31
O21 C21 C22 ga_16
O22 C21 C22 ga_35
C21 C22 C23 ga_15
C22 C23 C24 ga_15
C23 C24 C25 ga_15
C24 C25 C26 ga_15
C25 C26 C27 ga_15
C26 C27 C28 ga_15
C27 C28 C29 ga_15
C28 C29 C210 ga_15
C29 C210 C211 ga_15
C210 C211 C212 ga_15
C211 C212 C213 ga_15
C212 C213 C214 ga_15
C213 C214 C215 ga_15
C214 C215 C216 ga_15
C2 C1 O11 ga_15
C1 O11 C11 ga_22
O11 C11 O12 ga_31
O11 C11 C12 ga_16
O12 C11 C12 ga_35
C11 C12 C13 ga_15
C12 C13 C14 ga_15
C13 C14 C15 ga_15
C14 C15 C16 ga_15
C15 C16 C17 ga_15
C16 C17 C18 ga_15
C17 C18 C19 ga_15
C18 C19 C110 ga_15
C19 C110 C111 ga_15
C110 C111 C112 ga_15
C111 C112 C113 ga_15
C112 C113 C114 ga_15
C113 C114 C115 ga_15
C114 C115 C116 ga_15
[ impropers ]
; ai aj ak al gromos type
O21 C3 C1 C2 gi_2
C21 O21 C22 O22 gi_1
C11 O11 C12 O12 gi_1
[ dihedrals ]
; ai aj ak al gromos type
C33 N C32 C31 gd_29
N C32 C31 O32 gd_4
N C32 C31 O32 gd_36
C32 C31 O32 P gd_29
C31 O32 P O31 gd_20
C31 O32 P O31 gd_27
O32 P O31 C3 gd_20
O32 P O31 C3 gd_27
P O31 C3 C2 gd_29
O31 C3 C2 C1 gd_34
C3 C2 O21 C21 gd_29
C3 C2 C1 O11 gd_34
C2 O21 C21 C22 gd_13
O21 C21 C22 C23 gd_40
C21 C22 C23 C24 gd_34
C22 C23 C24 C25 gd_34
C23 C24 C25 C26 gd_34
C24 C25 C26 C27 gd_34
C25 C26 C27 C28 gd_34
C26 C27 C28 C29 gd_34
C27 C28 C29 C210 gd_34
C28 C29 C210 C211 gd_34
C29 C210 C211 C212 gd_34
C210 C211 C212 C213 gd_34
C211 C212 C213 C214 gd_34
C212 C213 C214 C215 gd_34
C213 C214 C215 C216 gd_34
C2 C1 O11 C11 gd_29
C1 O11 C11 C12 gd_13
O11 C11 C12 C13 gd_40
C11 C12 C13 C14 gd_34
C12 C13 C14 C15 gd_34
C13 C14 C15 C16 gd_34
C14 C15 C16 C17 gd_34
C15 C16 C17 C18 gd_34
C16 C17 C18 C19 gd_34
C17 C18 C19 C110 gd_34
C18 C19 C110 C111 gd_34
C19 C110 C111 C112 gd_34
C110 C111 C112 C113 gd_34
C111 C112 C113 C114 gd_34
C112 C113 C114 C115 gd_34
C113 C114 C115 C116 gd_34
[ HEME ]
[ atoms ]
FE FE 0.40000 0
NA NR -0.10000 0
NB NR -0.10000 0
NC NR -0.10000 0
ND NR -0.10000 0
CHA C -0.10000 1
HHA HC 0.10000 1
C1A C 0.00000 2
C2A C 0.00000 2
C3A C 0.00000 2
C4A C 0.00000 2
CMA CH3 0.00000 3
CAA CH2 0.00000 4
CBA CH2 0.00000 4
CGA C 0.27000 5
O1A OM -0.63500 5
O2A OM -0.63500 5
CHB C -0.10000 6
HHB HC 0.10000 6
C1B C 0.00000 7
C2B C 0.00000 7
C3B C 0.00000 7
C4B C 0.00000 7
CMB CH3 0.00000 8
CAB CR1 0.00000 9
CBB CH2 0.00000 9
CHC C -0.10000 10
HHC HC 0.10000 10
C1C C 0.00000 11
C2C C 0.00000 11
C3C C 0.00000 11
C4C C 0.00000 11
CMC CH3 0.00000 12
CAC CR1 0.00000 13
CBC CH2 0.00000 13
CHD C -0.10000 14
HHD HC 0.10000 14
C1D C 0.00000 15
C2D C 0.00000 15
C3D C 0.00000 15
C4D C 0.00000 15
CMD CH3 0.00000 16
CAD CH2 0.00000 17
CBD CH2 0.00000 17
CGD C 0.27000 18
O1D OM -0.63500 18
O2D OM -0.63500 18
[ bonds ]
FE NA gb_35
FE NB gb_35
FE NC gb_35
FE ND gb_35
NA C1A gb_14
NA C4A gb_14
NB C1B gb_14
NB C4B gb_14
NC C1C gb_14
NC C4C gb_14
ND C1D gb_14
ND C4D gb_14
CHA HHA gb_3
CHA C1A gb_17
CHA C4D gb_17
C1A C2A gb_17
C2A C3A gb_17
C2A CAA gb_27
C3A C4A gb_17
C3A CMA gb_27
C4A CHB gb_17
CAA CBA gb_27
CBA CGA gb_27
CGA O1A gb_6
CGA O2A gb_6
CHB HHB gb_3
CHB C1B gb_17
C1B C2B gb_17
C2B C3B gb_17
C2B CMB gb_27
C3B C4B gb_17
C3B CAB gb_27
C4B CHC gb_17
CAB CBB gb_12
CHC HHC gb_3
CHC C1C gb_17
C1C C2C gb_17
C2C C3C gb_17
C2C CMC gb_27
C3C C4C gb_17
C3C CAC gb_27
C4C CHD gb_17
CAC CBC gb_12
CHD HHD gb_3
CHD C1D gb_17
C1D C2D gb_17
C2D C3D gb_17
C2D CMD gb_27
C3D C4D gb_17
C3D CAD gb_27
CAD CBD gb_27
CBD CGD gb_27
CGD O1D gb_6
CGD O2D gb_6
[ exclusions ]
; ai aj
FE CHA
FE C2A
FE C3A
FE CHB
FE C2B
FE C3B
FE CHC
FE C2C
FE C3C
FE CHD
FE C2D
FE C3D
NA HHA
NA CMA
NA CAA
NA HHB
NA C1B
NA C4B
NA C1C
NA C4C
NA C1D
NA C4D
NB C1A
NB C4A
NB HHB
NB CMB
NB CAB
NB HHC
NB C1C
NB C4C
NB C1D
NB C4D
NC C1A
NC C4A
NC C1B
NC C4B
NC HHC
NC CMC
NC CAC
NC HHD
NC C1D
NC C4D
ND HHA
ND C1A
ND C4A
ND C1B
ND C4B
ND C1C
ND C4C
ND HHD
ND CMD
ND CAD
CHA C3A
CHA C4A
CHA CAA
CHA C1D
CHA C2D
CHA CAD
HHA C2A
HHA C3D
C1A CMA
C1A CHB
C1A C3D
C2A CHB
C3A HHB
C3A C1B
C4A CAA
C4A C2B
CMA CAA
CMA CHB
CHB C3B
CHB C4B
CHB CMB
HHB C2B
C1B CAB
C1B CHC
C2B CHC
C3B HHC
C3B C1C
C4B CMB
C4B C2C
CMB CAB
CAB CHC
CHC C3C
CHC C4C
CHC CMC
HHC C2C
C1C CAC
C1C CHD
C2C CHD
C3C HHD
C3C C1D
C4C CMC
C4C C2D
CMC CAC
CAC CHD
CHD C3D
CHD C4D
CHD CMD
HHD C2D
C1D CAD
C4D CMD
CMD CAD
[ angles ]
; ai aj ak gromos type
NA FE NB ga_2
NA FE ND ga_2
NB FE NC ga_2
NC FE ND ga_2
FE NA C1A ga_36
FE NA C4A ga_36
C1A NA C4A ga_6
FE NB C1B ga_36
FE NB C4B ga_36
C1B NB C4B ga_6
FE NC C1C ga_36
FE NC C4C ga_36
C1C NC C4C ga_6
FE ND C1D ga_36
FE ND C4D ga_36
C1D ND C4D ga_6
HHA CHA C1A ga_20
HHA CHA C4D ga_20
C1A CHA C4D ga_37
NA C1A CHA ga_33
NA C1A C2A ga_15
CHA C1A C2A ga_38
C1A C2A C3A ga_7
C1A C2A CAA ga_37
C3A C2A CAA ga_37
C2A C3A C4A ga_7
C2A C3A CMA ga_37
C4A C3A CMA ga_37
NA C4A C3A ga_15
NA C4A CHB ga_33
C3A C4A CHB ga_38
C2A CAA CBA ga_15
CAA CBA CGA ga_15
CBA CGA O1A ga_22
CBA CGA O2A ga_22
O1A CGA O2A ga_38
C4A CHB HHB ga_20
C4A CHB C1B ga_37
HHB CHB C1B ga_20
NB C1B CHB ga_33
NB C1B C2B ga_15
CHB C1B C2B ga_38
C1B C2B C3B ga_7
C1B C2B CMB ga_37
C3B C2B CMB ga_37
C2B C3B C4B ga_7
C2B C3B CAB ga_37
C4B C3B CAB ga_37
NB C4B C3B ga_15
NB C4B CHC ga_33
C3B C4B CHC ga_38
C3B CAB CBB ga_37
C4B CHC HHC ga_20
C4B CHC C1C ga_37
HHC CHC C1C ga_20
NC C1C CHC ga_33
NC C1C C2C ga_15
CHC C1C C2C ga_38
C1C C2C C3C ga_7
C1C C2C CMC ga_37
C3C C2C CMC ga_37
C2C C3C C4C ga_7
C2C C3C CAC ga_37
C4C C3C CAC ga_37
NC C4C C3C ga_15
NC C4C CHD ga_33
C3C C4C CHD ga_38
C3C CAC CBC ga_37
C4C CHD HHD ga_20
C4C CHD C1D ga_37
HHD CHD C1D ga_20
ND C1D CHD ga_33
ND C1D C2D ga_15
CHD C1D C2D ga_38
C1D C2D C3D ga_7
C1D C2D CMD ga_37
C3D C2D CMD ga_37
C2D C3D C4D ga_7
C2D C3D CAD ga_37
C4D C3D CAD ga_37
ND C4D CHA ga_33
ND C4D C3D ga_15
CHA C4D C3D ga_38
C3D CAD CBD ga_15
CAD CBD CGD ga_15
CBD CGD O1D ga_22
CBD CGD O2D ga_22
O1D CGD O2D ga_38
[ impropers ]
; ai aj ak al gromos type
FE C1A C4A NA gi_3
FE C1B C4B NB gi_3
FE C1C C4C NC gi_3
FE C1D C4D ND gi_3
NA C1A C2A C3A gi_1
NB C1B C2B C3B gi_1
NC C1C C2C C3C gi_1
ND C1D C2D C3D gi_1
CHA NA C2A C1A gi_1
CHA ND C3D C4D gi_1
HHA C1A C4D CHA gi_1
C1A NA C4A C3A gi_1
C1A C2A C3A C4A gi_1
C2A C1A C3A CAA gi_1
C2A C3A C4A NA gi_1
C3A C2A C4A CMA gi_1
C4A NA C1A C2A gi_1
CBA O1A O2A CGA gi_1
CHB NA C3A C4A gi_1
CHB NB C2B C1B gi_1
CHB C4A C1B HHB gi_1
C1B NB C4B C3B gi_1
C1B C2B C3B C4B gi_1
C2B C1B C3B CMB gi_1
C2B C3B C4B NB gi_1
C3B C2B C4B CAB gi_1
C4B NB C1B C2B gi_1
CHC NB C3B C4B gi_1
CHC NC C2C C1C gi_1
CHC C4B C1C HHC gi_1
C1C NC C4C C3C gi_1
C1C C2C C3C C4C gi_1
C2C C1C C3C CMC gi_1
C2C C3C C4C NC gi_1
C3C C2C C4C CAC gi_1
C4C NC C1C C2C gi_1
CHD NC C3C C4C gi_1
CHD ND C2D C1D gi_1
CHD C4C C1D HHD gi_1
C1D ND C4D C3D gi_1
C1D C2D C3D C4D gi_1
C2D C1D C3D CMD gi_1
C2D C3D C4D ND gi_1
C3D C2D C4D CAD gi_1
C4D ND C1D C2D gi_1
CBD O1D O2D CGD gi_1
[ dihedrals ]
; ai aj ak al gromos type
C4D CHA C1A NA gd_15
C1A CHA C4D ND gd_15
C1A C2A CAA CBA gd_40
NA C4A CHB C1B gd_15
C2A CAA CBA CGA gd_34
CAA CBA CGA O1A gd_40
C4A CHB C1B NB gd_15
C2B C3B CAB CBB gd_9
NB C4B CHC C1C gd_15
C4B CHC C1C NC gd_15
C2C C3C CAC CBC gd_9
NC C4C CHD C1D gd_15
C4C CHD C1D ND gd_15
C2D C3D CAD CBD gd_40
C3D CAD CBD CGD gd_34
CAD CBD CGD O1D gd_40
[ HEMC ]
[ atoms ]
FE FE 0.40000 0
NA NR -0.10000 0
NB NR -0.10000 0
NC NR -0.10000 0
ND NR -0.10000 0
CHA C -0.10000 1
HHA HC 0.10000 1
C1A C 0.00000 2
C2A C 0.00000 2
C3A C 0.00000 2
C4A C 0.00000 2
CMA CH3 0.00000 3
CAA CH2 0.00000 4
CBA CH2 0.00000 4
CGA C 0.27000 5
O1A OM -0.63500 5
O2A OM -0.63500 5
CHB C -0.10000 6
HHB HC 0.10000 6
C1B C 0.00000 7
C2B C 0.00000 7
C3B C 0.00000 7
C4B C 0.00000 7
CMB CH3 0.00000 8
CAB CR1 0.00000 9
CBB CH2 0.00000 9
CHC C -0.10000 10
HHC HC 0.10000 10
C1C C 0.00000 11
C2C C 0.00000 11
C3C C 0.00000 11
C4C C 0.00000 11
CMC CH3 0.00000 12
CAC CR1 0.00000 13
CBC CH2 0.00000 13
CHD C -0.10000 14
HHD HC 0.10000 14
C1D C 0.00000 15
C2D C 0.00000 15
C3D C 0.00000 15
C4D C 0.00000 15
CMD CH3 0.00000 16
CAD CH2 0.00000 17
CBD CH2 0.00000 17
CGD C 0.27000 18
O1D OM -0.63500 18
O2D OM -0.63500 18
C1O C 0.00000 19
O1C O 0.00000 19
[ bonds ]
FE NA gb_35
FE NB gb_35
FE NC gb_35
FE ND gb_35
FE C1O gb_30
NA C1A gb_14
NA C4A gb_14
NB C1B gb_14
NB C4B gb_14
NC C1C gb_14
NC C4C gb_14
ND C1D gb_14
ND C4D gb_14
CHA HHA gb_3
CHA C1A gb_17
CHA C4D gb_17
C1A C2A gb_17
C2A C3A gb_17
C2A CAA gb_27
C3A C4A gb_17
C3A CMA gb_27
C4A CHB gb_17
CAA CBA gb_27
CBA CGA gb_27
CGA O1A gb_6
CGA O2A gb_6
CHB HHB gb_3
CHB C1B gb_17
C1B C2B gb_17
C2B C3B gb_17
C2B CMB gb_27
C3B C4B gb_17
C3B CAB gb_27
C4B CHC gb_17
CAB CBB gb_12
CHC HHC gb_3
CHC C1C gb_17
C1C C2C gb_17
C2C C3C gb_17
C2C CMC gb_27
C3C C4C gb_17
C3C CAC gb_27
C4C CHD gb_17
CAC CBC gb_12
CHD HHD gb_3
CHD C1D gb_17
C1D C2D gb_17
C2D C3D gb_17
C2D CMD gb_27
C3D C4D gb_17
C3D CAD gb_27
CAD CBD gb_27
CBD CGD gb_27
CGD O1D gb_6
CGD O2D gb_6
C1O O1C gb_4
[ exclusions ]
; ai aj
FE CHA
FE C2A
FE C3A
FE CHB
FE C2B
FE C3B
FE CHC
FE C2C
FE C3C
FE CHD
FE C2D
FE C3D
NA HHA
NA CMA
NA CAA
NA HHB
NA C1B
NA C4B
NA C1C
NA C4C
NA C1D
NA C4D
NA O1C
NB C1A
NB C4A
NB HHB
NB CMB
NB CAB
NB HHC
NB C1C
NB C4C
NB C1D
NB C4D
NB O1C
NC C1A
NC C4A
NC C1B
NC C4B
NC HHC
NC CMC
NC CAC
NC HHD
NC C1D
NC C4D
NC O1C
ND HHA
ND C1A
ND C4A
ND C1B
ND C4B
ND C1C
ND C4C
ND HHD
ND CMD
ND CAD
ND O1C
CHA C3A
CHA C4A
CHA CAA
CHA C1D
CHA C2D
CHA CAD
HHA C2A
HHA C3D
C1A CMA
C1A CHB
C1A C3D
C1A C1O
C2A CHB
C3A HHB
C3A C1B
C4A CAA
C4A C2B
C4A C1O
CMA CAA
CMA CHB
CHB C3B
CHB C4B
CHB CMB
HHB C2B
C1B CAB
C1B CHC
C1B C1O
C2B CHC
C3B HHC
C3B C1C
C4B CMB
C4B C2C
C4B C1O
CMB CAB
CAB CHC
CHC C3C
CHC C4C
CHC CMC
HHC C2C
C1C CAC
C1C CHD
C1C C1O
C2C CHD
C3C HHD
C3C C1D
C4C CMC
C4C C2D
C4C C1O
CMC CAC
CAC CHD
CHD C3D
CHD C4D
CHD CMD
HHD C2D
C1D CAD
C1D C1O
C4D CMD
C4D C1O
CMD CAD
[ angles ]
; ai aj ak gromos type
NA FE NB ga_2
NA FE ND ga_2
NA FE C1O ga_1
NB FE NC ga_2
NB FE C1O ga_1
NC FE ND ga_2
NC FE C1O ga_1
ND FE C1O ga_1
FE NA C1A ga_36
FE NA C4A ga_36
C1A NA C4A ga_6
FE NB C1B ga_36
FE NB C4B ga_36
C1B NB C4B ga_6
FE NC C1C ga_36
FE NC C4C ga_36
C1C NC C4C ga_6
FE ND C1D ga_36
FE ND C4D ga_36
C1D ND C4D ga_6
HHA CHA C1A ga_20
HHA CHA C4D ga_20
C1A CHA C4D ga_37
NA C1A CHA ga_33
NA C1A C2A ga_15
CHA C1A C2A ga_38
C1A C2A C3A ga_7
C1A C2A CAA ga_37
C3A C2A CAA ga_37
C2A C3A C4A ga_7
C2A C3A CMA ga_37
C4A C3A CMA ga_37
NA C4A C3A ga_15
NA C4A CHB ga_33
C3A C4A CHB ga_38
C2A CAA CBA ga_15
CAA CBA CGA ga_15
CBA CGA O1A ga_22
CBA CGA O2A ga_22
O1A CGA O2A ga_38
C4A CHB HHB ga_20
C4A CHB C1B ga_37
HHB CHB C1B ga_20
NB C1B CHB ga_33
NB C1B C2B ga_15
CHB C1B C2B ga_38
C1B C2B C3B ga_7
C1B C2B CMB ga_37
C3B C2B CMB ga_37
C2B C3B C4B ga_7
C2B C3B CAB ga_37
C4B C3B CAB ga_37
NB C4B C3B ga_15
NB C4B CHC ga_33
C3B C4B CHC ga_38
C3B CAB CBB ga_37
C4B CHC HHC ga_20
C4B CHC C1C ga_37
HHC CHC C1C ga_20
NC C1C CHC ga_33
NC C1C C2C ga_15
CHC C1C C2C ga_38
C1C C2C C3C ga_7
C1C C2C CMC ga_37
C3C C2C CMC ga_37
C2C C3C C4C ga_7
C2C C3C CAC ga_37
C4C C3C CAC ga_37
NC C4C C3C ga_15
NC C4C CHD ga_33
C3C C4C CHD ga_38
C3C CAC CBC ga_37
C4C CHD HHD ga_20
C4C CHD C1D ga_37
HHD CHD C1D ga_20
ND C1D CHD ga_33
ND C1D C2D ga_15
CHD C1D C2D ga_38
C1D C2D C3D ga_7
C1D C2D CMD ga_37
C3D C2D CMD ga_37
C2D C3D C4D ga_7
C2D C3D CAD ga_37
C4D C3D CAD ga_37
ND C4D CHA ga_33
ND C4D C3D ga_15
CHA C4D C3D ga_38
C3D CAD CBD ga_15
CAD CBD CGD ga_15
CBD CGD O1D ga_22
CBD CGD O2D ga_22
O1D CGD O2D ga_38
FE C1O O1C ga_41
[ impropers ]
; ai aj ak al gromos type
FE C1A C4A NA gi_3
FE C1B C4B NB gi_3
FE C1C C4C NC gi_3
FE C1D C4D ND gi_3
NA C1A C2A C3A gi_1
NB C1B C2B C3B gi_1
NC C1C C2C C3C gi_1
ND C1D C2D C3D gi_1
CHA NA C2A C1A gi_1
CHA ND C3D C4D gi_1
HHA C1A C4D CHA gi_1
C1A NA C4A C3A gi_1
C1A C2A C3A C4A gi_1
C2A C1A C3A CAA gi_1
C2A C3A C4A NA gi_1
C3A C2A C4A CMA gi_1
C4A NA C1A C2A gi_1
CBA O1A O2A CGA gi_1
CHB NA C3A C4A gi_1
CHB NB C2B C1B gi_1
CHB C4A C1B HHB gi_1
C1B NB C4B C3B gi_1
C1B C2B C3B C4B gi_1
C2B C1B C3B CMB gi_1
C2B C3B C4B NB gi_1
C3B C2B C4B CAB gi_1
C4B NB C1B C2B gi_1
CHC NB C3B C4B gi_1
CHC NC C2C C1C gi_1
CHC C4B C1C HHC gi_1
C1C NC C4C C3C gi_1
C1C C2C C3C C4C gi_1
C2C C1C C3C CMC gi_1
C2C C3C C4C NC gi_1
C3C C2C C4C CAC gi_1
C4C NC C1C C2C gi_1
CHD NC C3C C4C gi_1
CHD ND C2D C1D gi_1
CHD C4C C1D HHD gi_1
C1D ND C4D C3D gi_1
C1D C2D C3D C4D gi_1
C2D C1D C3D CMD gi_1
C2D C3D C4D ND gi_1
C3D C2D C4D CAD gi_1
C4D ND C1D C2D gi_1
CBD O1D O2D CGD gi_1
[ dihedrals ]
; ai aj ak al gromos type
C4D CHA C1A NA gd_15
C1A CHA C4D ND gd_15
C1A C2A CAA CBA gd_40
NA C4A CHB C1B gd_15
C2A CAA CBA CGA gd_34
CAA CBA CGA O1A gd_40
C4A CHB C1B NB gd_15
C2B C3B CAB CBB gd_9
NB C4B CHC C1C gd_15
C4B CHC C1C NC gd_15
C2C C3C CAC CBC gd_9
NC C4C CHD C1D gd_15
C4C CHD C1D ND gd_15
C2D C3D CAD CBD gd_40
C3D CAD CBD CGD gd_34
CAD CBD CGD O1D gd_40
[ CYTa ]
[ atoms ]
C4* CH1 0.16000 0
O4* OA -0.36000 0
C1* CH1 0.20000 0
N1 NR -0.20000 1
C6 CR1 0.20000 1
C2 C 0.38000 2
O2 O -0.38000 2
N3 NR -0.36000 3
C4 C 0.36000 3
N4 NT -0.83000 4
H41 H 0.41500 4
H42 H 0.41500 4
C5 CR1 0.00000 5
C2* CH1 0.15000 6
O2* OA -0.54800 6
H2* H 0.39800 6
C3* CH1 0.00000 7
O3* OA -0.36000 8
SI1 P 0.54000 8
OSI OA -0.36000 8
SI2 P 0.54000 8
O5* OA -0.36000 8
C5* CH2r 0.00000 9
C11 CH1 0.00000 10
C111 CH3 0.00000 10
C112 CH3 0.00000 10
C12 CH1 0.00000 11
C121 CH3 0.00000 11
C122 CH3 0.00000 11
C21 CH1 0.00000 12
C211 CH3 0.00000 12
C212 CH3 0.00000 12
C22 CH1 0.00000 13
C221 CH3 0.00000 13
C222 CH3 0.00000 13
[ bonds ]
C4* O4* gb_20
C4* C3* gb_26
C4* C5* gb_26
O4* C1* gb_20
C1* N1 gb_23
C1* C2* gb_26
N1 C6 gb_17
N1 C2 gb_17
C6 C5 gb_16
C2 O2 gb_5
C2 N3 gb_12
N3 C4 gb_12
C4 N4 gb_9
C4 C5 gb_16
N4 H41 gb_2
N4 H42 gb_2
C2* O2* gb_20
C2* C3* gb_26
O2* H2* gb_1
C3* O3* gb_20
O3* SI1 gb_29
SI1 OSI gb_29
SI1 C11 gb_33
SI1 C12 gb_33
OSI SI2 gb_29
SI2 O5* gb_29
SI2 C21 gb_33
SI2 C22 gb_33
O5* C5* gb_20
C11 C111 gb_27
C11 C112 gb_27
C12 C121 gb_27
C12 C122 gb_27
C21 C211 gb_27
C21 C212 gb_27
C22 C221 gb_27
C22 C222 gb_27
[ exclusions ]
; ai aj
C1* O2
C1* N3
C1* C5
N1 C4
C6 O2
C6 N3
C6 N4
C2 N4
C2 C5
O2 C4
[ angles ]
; ai aj ak gromos type
O4* C4* C3* ga_9
O4* C4* C5* ga_9
C3* C4* C5* ga_8
C4* O4* C1* ga_10
O4* C1* N1 ga_9
O4* C1* C2* ga_9
N1 C1* C2* ga_8
C1* N1 C6 ga_27
C1* N1 C2 ga_27
C6 N1 C2 ga_27
N1 C6 C5 ga_27
N1 C2 O2 ga_27
N1 C2 N3 ga_27
O2 C2 N3 ga_27
C2 N3 C4 ga_27
N3 C4 N4 ga_27
N3 C4 C5 ga_27
N4 C4 C5 ga_27
C4 N4 H41 ga_23
C4 N4 H42 ga_23
H41 N4 H42 ga_24
C6 C5 C4 ga_27
C1* C2* O2* ga_9
C1* C2* C3* ga_8
O2* C2* C3* ga_9
C2* O2* H2* ga_12
C4* C3* C2* ga_8
C4* C3* O3* ga_9
C2* C3* O3* ga_9
C3* O3* SI1 ga_26
O3* SI1 OSI ga_12
O3* SI1 C11 ga_12
O3* SI1 C12 ga_12
OSI SI1 C11 ga_12
OSI SI1 C12 ga_12
C11 SI1 C12 ga_12
SI1 OSI SI2 ga_40
OSI SI2 O5* ga_12
OSI SI2 C21 ga_12
OSI SI2 C22 ga_12
O5* SI2 C21 ga_12
O5* SI2 C22 ga_12
C21 SI2 C22 ga_12
SI2 O5* C5* ga_26
C4* C5* O5* ga_9
SI1 C11 C111 ga_13
SI1 C11 C112 ga_13
C111 C11 C112 ga_15
SI1 C12 C121 ga_13
SI1 C12 C122 ga_13
C121 C12 C122 ga_15
SI2 C21 C211 ga_13
SI2 C21 C212 ga_13
C211 C21 C212 ga_15
SI2 C22 C221 ga_13
SI2 C22 C222 ga_13
C221 C22 C222 ga_15
[ impropers ]
; ai aj ak al gromos type
C4* O4* C5* C3* gi_2
N1 C6 C2 C1* gi_1
N1 C6 C5 C4 gi_1
N1 C2 N3 C4 gi_1
C6 N1 C2 N3 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
O2 N1 N3 C2 gi_1
N3 C4 C5 C6 gi_1
N4 N3 C5 C4 gi_1
N4 H41 H42 C4 gi_1
C2* O4* N1 C1* gi_2
C2* O2* C3* C1* gi_2
C3* C2* O3* C4* gi_2
SI1 C111 C112 C11 gi_2
SI1 C121 C122 C12 gi_2
SI2 C211 C212 C21 gi_2
SI2 C221 C222 C22 gi_2
[ dihedrals ]
; ai aj ak al gromos type
C3* C4* O4* C1* gd_29
O4* C4* C3* C2* gd_17
O4* C4* C3* O3* gd_18
C5* C4* C3* C2* gd_34
C5* C4* C3* O3* gd_17
O4* C4* C5* O5* gd_18
C3* C4* C5* O5* gd_17
C3* C4* C5* O5* gd_34
C4* O4* C1* C2* gd_29
O4* C1* N1 C2 gd_16
O4* C1* C2* O2* gd_18
O4* C1* C2* C3* gd_17
O4* C1* C2* C3* gd_34
N1 C1* C2* O2* gd_17
N3 C4 N4 H41 gd_14
C1* C2* O2* H2* gd_23
C1* C2* C3* C4* gd_34
C1* C2* C3* O3* gd_17
O2* C2* C3* C4* gd_17
O2* C2* C3* O3* gd_18
C4* C3* O3* SI1 gd_29
C3* O3* SI1 OSI gd_29
O3* SI1 OSI SI2 gd_29
O3* SI1 C11 C111 gd_34
O3* SI1 C12 C121 gd_34
SI1 OSI SI2 O5* gd_29
OSI SI2 O5* C5* gd_29
O5* SI2 C21 C211 gd_34
O5* SI2 C22 C221 gd_34
SI2 O5* C5* C4* gd_29
[ MTXH ]
[ atoms ]
N1 NR -0.28000 0
HA1 H 0.28000 0
C2 C 0.00000 0
NA2 NT -0.83000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.36000 2
C4 C 0.36000 2
NA4 NT -0.83000 3
HA41 H 0.41500 3
HA42 H 0.41500 3
C4A C 0.00000 4
N5 NR -0.36000 4
C6 C 0.36000 4
C7 CR1 0.36000 5
N8 NR -0.36000 5
C8A C 0.00000 5
C9 CH2 0.00000 6
N10 NE 0.00000 6
CM10 CH3 0.00000 6
C14 C 0.00000 7
C13 CR1 0.00000 7
C15 CR1 0.00000 7
C12 CR1 0.00000 8
C16 CR1 0.00000 8
C11 C 0.00000 8
C C 0.38000 9
O O -0.38000 9
N N -0.28000 10
H H 0.28000 10
CA CH1 0.00000 11
CB CH2 0.00000 11
CG CH2 0.00000 11
CD C 0.27000 12
OE1 OM -0.63500 12
OE2 OM -0.63500 12
CT C 0.27000 13
O1 OM -0.63500 13
O2 OM -0.63500 13
[ bonds ]
N1 HA1 gb_2
N1 C2 gb_17
N1 C8A gb_17
C2 NA2 gb_9
C2 N3 gb_12
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 C4 gb_12
C4 NA4 gb_9
C4 C4A gb_16
NA4 HA41 gb_2
NA4 HA42 gb_2
C4A N5 gb_12
C4A C8A gb_16
N5 C6 gb_12
C6 C7 gb_16
C6 C9 gb_27
C7 N8 gb_7
N8 C8A gb_12
C9 N10 gb_21
N10 CM10 gb_21
N10 C14 gb_11
C14 C13 gb_16
C14 C15 gb_16
C13 C12 gb_16
C15 C16 gb_16
C12 C11 gb_16
C16 C11 gb_16
C11 C gb_27
C O gb_5
C N gb_10
N H gb_2
N CA gb_21
CA CB gb_27
CA CT gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_6
CD OE2 gb_6
CT O1 gb_6
CT O2 gb_6
[ exclusions ]
; ai aj
N1 C4
N1 N5
N1 C7
HA1 NA2
HA1 N3
HA1 C4A
HA1 N8
C2 NA4
C2 C4A
C2 N8
NA2 C4
NA2 C8A
N3 N5
N3 C8A
C4 C6
C4 N8
NA4 N5
NA4 C8A
C4A C7
C4A C9
N5 N8
C6 C8A
N8 C9
N10 C12
N10 C16
C14 C11
C13 C16
C13 C
C15 C12
C15 C
[ angles ]
; ai aj ak gromos type
HA1 N1 C2 ga_25
HA1 N1 C8A ga_25
C2 N1 C8A ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 C4 ga_27
N3 C4 NA4 ga_27
N3 C4 C4A ga_27
NA4 C4 C4A ga_27
C4 NA4 HA41 ga_23
C4 NA4 HA42 ga_23
HA41 NA4 HA42 ga_24
C4 C4A N5 ga_27
C4 C4A C8A ga_27
N5 C4A C8A ga_27
C4A N5 C6 ga_27
N5 C6 C7 ga_27
N5 C6 C9 ga_27
C7 C6 C9 ga_27
C6 C7 N8 ga_27
C7 N8 C8A ga_27
N1 C8A C4A ga_27
N1 C8A N8 ga_27
C4A C8A N8 ga_27
C6 C9 N10 ga_15
C9 N10 CM10 ga_20
C9 N10 C14 ga_33
CM10 N10 C14 ga_23
N10 C14 C13 ga_27
N10 C14 C15 ga_27
C13 C14 C15 ga_27
C14 C13 C12 ga_27
C14 C15 C16 ga_27
C13 C12 C11 ga_27
C15 C16 C11 ga_27
C12 C11 C16 ga_27
C12 C11 C ga_27
C16 C11 C ga_27
C11 C O ga_30
C11 C N ga_19
O C N ga_33
C N H ga_32
C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA CT ga_13
CB CA CT ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_22
CG CD OE2 ga_22
OE1 CD OE2 ga_38
CA CT O1 ga_22
CA CT O2 ga_22
O1 CT O2 ga_38
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
N1 C2 C8A HA1 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C8A C4A gi_1
C2 N3 C4 C4A gi_1
NA2 HA21 HA22 C2 gi_1
N3 C4 C4A C8A gi_1
C4 N3 C4A NA4 gi_1
C4 C4A C8A N1 gi_1
NA4 HA41 HA42 C4 gi_1
C4A C4 N5 C8A gi_1
C4A N5 C6 C7 gi_1
N5 C4A C8A N8 gi_1
N5 C6 C7 N8 gi_1
C6 N5 C7 C9 gi_1
C6 C7 N8 C8A gi_1
C7 N8 C8A C4A gi_1
C8A N1 C2 N3 gi_1
C8A N1 N8 C4A gi_1
C8A C4A N5 C6 gi_1
N10 C9 C14 CM10 gi_1
C14 C13 C15 N10 gi_1
C14 C13 C12 C11 gi_1
C14 C15 C16 C11 gi_1
C13 C14 C15 C16 gi_1
C13 C12 C11 C16 gi_1
C15 C14 C13 C12 gi_1
C15 C16 C11 C12 gi_1
C11 C12 C16 C gi_1
C C11 N O gi_1
N C CA H gi_1
CA N CT CB gi_2
CD OE1 OE2 CG gi_1
CT CA O2 O1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
C4A C4 NA4 HA41 gd_14
N5 C6 C9 N10 gd_40
C6 C9 N10 C14 gd_39
C9 N10 C14 C13 gd_14
C12 C11 C N gd_10
C11 C N CA gd_14
C N CA CT gd_39
N CA CB CG gd_34
N CA CT O1 gd_40
CA CB CG CD gd_34
CB CG CD OE1 gd_40
[ FOL ]
[ atoms ]
N1 NR -0.36000 0
C2 C 0.36000 0
NA2 NT -0.83000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.28000 2
HA3 H 0.28000 2
C4 C 0.38000 3
OA4 O -0.38000 3
C4A C 0.00000 4
N5 NR -0.36000 4
C6 C 0.36000 4
C7 CR1 0.36000 5
N8 NR -0.36000 5
C8A C 0.00000 5
C9 CH2 0.00000 6
N10 NE -0.28000 6
H10 H 0.28000 6
C14 C 0.00000 7
C13 CR1 0.00000 7
C15 CR1 0.00000 7
C12 CR1 0.00000 8
C16 CR1 0.00000 8
C11 C 0.00000 8
C C 0.38000 9
O O -0.38000 9
N N -0.28000 10
H H 0.28000 10
CA CH1 0.00000 11
CB CH2 0.00000 11
CG CH2 0.00000 11
CD C 0.27000 12
OE1 OM -0.63500 12
OE2 OM -0.63500 12
CT C 0.27000 13
O1 OM -0.63500 13
O2 OM -0.63500 13
[ bonds ]
N1 C2 gb_12
N1 C8A gb_12
C2 NA2 gb_9
C2 N3 gb_17
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 HA3 gb_2
N3 C4 gb_17
C4 OA4 gb_5
C4 C4A gb_16
C4A N5 gb_12
C4A C8A gb_16
N5 C6 gb_12
C6 C7 gb_16
C6 C9 gb_27
C7 N8 gb_7
N8 C8A gb_12
C9 N10 gb_21
N10 H10 gb_2
N10 C14 gb_11
C14 C13 gb_16
C14 C15 gb_16
C13 C12 gb_16
C15 C16 gb_16
C12 C11 gb_16
C16 C11 gb_16
C11 C gb_27
C O gb_5
C N gb_10
N H gb_2
N CA gb_21
CA CB gb_27
CA CT gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_6
CD OE2 gb_6
CT O1 gb_6
CT O2 gb_6
[ exclusions ]
; ai aj
N1 HA3
N1 C4
N1 N5
N1 C7
C2 OA4
C2 C4A
C2 N8
NA2 HA3
NA2 C4
NA2 C8A
N3 N5
N3 C8A
HA3 OA4
HA3 C4A
C4 C6
C4 N8
OA4 N5
OA4 C8A
C4A C7
C4A C9
N5 N8
C6 C8A
N8 C9
N10 C12
N10 C16
C14 C11
C13 C16
C13 C
C15 C12
C15 C
[ angles ]
; ai aj ak gromos type
C2 N1 C8A ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 HA3 ga_25
C2 N3 C4 ga_27
HA3 N3 C4 ga_25
N3 C4 OA4 ga_27
N3 C4 C4A ga_27
OA4 C4 C4A ga_27
C4 C4A N5 ga_27
C4 C4A C8A ga_27
N5 C4A C8A ga_27
C4A N5 C6 ga_27
N5 C6 C7 ga_27
N5 C6 C9 ga_27
C7 C6 C9 ga_27
C6 C7 N8 ga_27
C7 N8 C8A ga_27
N1 C8A C4A ga_27
N1 C8A N8 ga_27
C4A C8A N8 ga_27
C6 C9 N10 ga_15
C9 N10 H10 ga_20
C9 N10 C14 ga_33
H10 N10 C14 ga_23
N10 C14 C13 ga_27
N10 C14 C15 ga_27
C13 C14 C15 ga_27
C14 C13 C12 ga_27
C14 C15 C16 ga_27
C13 C12 C11 ga_27
C15 C16 C11 ga_27
C12 C11 C16 ga_27
C12 C11 C ga_27
C16 C11 C ga_27
C11 C O ga_30
C11 C N ga_19
O C N ga_33
C N H ga_32
C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA CT ga_13
CB CA CT ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_22
CG CD OE2 ga_22
OE1 CD OE2 ga_38
CA CT O1 ga_22
CA CT O2 ga_22
O1 CT O2 ga_38
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C8A C4A gi_1
C2 N3 C4 C4A gi_1
NA2 HA21 HA22 C2 gi_1
N3 C2 C4 HA3 gi_1
N3 C4 C4A C8A gi_1
C4 N3 C4A OA4 gi_1
C4 C4A C8A N1 gi_1
C4A C4 N5 C8A gi_1
C4A N5 C6 C7 gi_1
N5 C4A C8A N8 gi_1
N5 C6 C7 N8 gi_1
C6 N5 C7 C9 gi_1
C6 C7 N8 C8A gi_1
C7 N8 C8A C4A gi_1
C8A N1 C2 N3 gi_1
C8A N1 N8 C4A gi_1
C8A C4A N5 C6 gi_1
N10 C9 C14 H10 gi_1
C14 C13 C15 N10 gi_1
C14 C13 C12 C11 gi_1
C14 C15 C16 C11 gi_1
C13 C14 C15 C16 gi_1
C13 C12 C11 C16 gi_1
C15 C14 C13 C12 gi_1
C15 C16 C11 C12 gi_1
C11 C12 C16 C gi_1
C C11 N O gi_1
N C CA H gi_1
CA N CT CB gi_2
CD OE1 OE2 CG gi_1
CT CA O2 O1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
N5 C6 C9 N10 gd_40
C6 C9 N10 C14 gd_39
C9 N10 C14 C13 gd_14
C12 C11 C N gd_10
C11 C N CA gd_14
C N CA CT gd_39
N CA CB CG gd_34
N CA CT O1 gd_40
CA CB CG CD gd_34
CB CG CD OE1 gd_40
[ DHF ]
[ atoms ]
N1 NR -0.36000 0
C2 C 0.36000 0
NA2 NT -0.83000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.28000 2
HA3 H 0.28000 2
C4 C 0.38000 3
OA4 O -0.38000 3
C4A C 0.00000 4
N5 NR -0.36000 4
C6 C 0.36000 4
C7 CH2 0.00000 5
N8 NR -0.28000 5
HA8 H 0.28000 5
C8A C 0.00000 5
C9 CH2 0.00000 6
N10 NE -0.28000 6
H10 H 0.28000 6
C14 C 0.00000 7
C13 CR1 0.00000 7
C15 CR1 0.00000 7
C12 CR1 0.00000 8
C16 CR1 0.00000 8
C11 C 0.00000 8
C C 0.38000 9
O O -0.38000 9
N N -0.28000 10
H H 0.28000 10
CA CH1 0.00000 11
CB CH2 0.00000 11
CG CH2 0.00000 11
CD C 0.27000 12
OE1 OM -0.63500 12
OE2 OM -0.63500 12
CT C 0.27000 13
O1 OM -0.63500 13
O2 OM -0.63500 13
[ bonds ]
N1 C2 gb_12
N1 C8A gb_12
C2 NA2 gb_9
C2 N3 gb_17
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 HA3 gb_2
N3 C4 gb_17
C4 OA4 gb_5
C4 C4A gb_16
C4A N5 gb_12
C4A C8A gb_16
N5 C6 gb_12
C6 C7 gb_15
C6 C9 gb_27
C7 N8 gb_17
N8 HA8 gb_2
N8 C8A gb_17
C9 N10 gb_21
N10 H10 gb_2
N10 C14 gb_11
C14 C13 gb_16
C14 C15 gb_16
C13 C12 gb_16
C15 C16 gb_16
C12 C11 gb_16
C16 C11 gb_16
C11 C gb_27
C O gb_5
C N gb_10
N H gb_2
N CA gb_21
CA CB gb_27
CA CT gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_6
CD OE2 gb_6
CT O1 gb_6
CT O2 gb_6
[ exclusions ]
; ai aj
N1 HA3
N1 C4
N1 N5
N1 C7
N1 HA8
C2 OA4
C2 C4A
C2 N8
NA2 HA3
NA2 C4
NA2 C8A
N3 N5
N3 C8A
HA3 OA4
HA3 C4A
C4 C6
C4 N8
OA4 N5
OA4 C8A
C4A C7
C4A HA8
C4A C9
N5 N8
C6 HA8
C6 C8A
N8 C9
N10 C12
N10 C16
C14 C11
C13 C16
C13 C
C15 C12
C15 C
[ angles ]
; ai aj ak gromos type
C2 N1 C8A ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 HA3 ga_25
C2 N3 C4 ga_27
HA3 N3 C4 ga_25
N3 C4 OA4 ga_27
N3 C4 C4A ga_27
OA4 C4 C4A ga_27
C4 C4A N5 ga_27
C4 C4A C8A ga_27
N5 C4A C8A ga_27
C4A N5 C6 ga_27
N5 C6 C7 ga_27
N5 C6 C9 ga_27
C7 C6 C9 ga_27
C6 C7 N8 ga_27
C7 N8 HA8 ga_25
C7 N8 C8A ga_27
HA8 N8 C8A ga_25
N1 C8A C4A ga_27
N1 C8A N8 ga_27
C4A C8A N8 ga_27
C6 C9 N10 ga_15
C9 N10 H10 ga_20
C9 N10 C14 ga_33
H10 N10 C14 ga_23
N10 C14 C13 ga_27
N10 C14 C15 ga_27
C13 C14 C15 ga_27
C14 C13 C12 ga_27
C14 C15 C16 ga_27
C13 C12 C11 ga_27
C15 C16 C11 ga_27
C12 C11 C16 ga_27
C12 C11 C ga_27
C16 C11 C ga_27
C11 C O ga_30
C11 C N ga_19
O C N ga_33
C N H ga_32
C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA CT ga_13
CB CA CT ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_22
CG CD OE2 ga_22
OE1 CD OE2 ga_38
CA CT O1 ga_22
CA CT O2 ga_22
O1 CT O2 ga_38
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C8A C4A gi_1
C2 N3 C4 C4A gi_1
NA2 HA21 HA22 C2 gi_1
N3 C2 C4 HA3 gi_1
N3 C4 C4A C8A gi_1
C4 N3 C4A OA4 gi_1
C4 C4A C8A N1 gi_1
C4A C4 N5 C8A gi_1
C4A N5 C6 C7 gi_1
N5 C4A C8A N8 gi_1
N5 C6 C7 N8 gi_1
C6 N5 C7 C9 gi_1
C6 C7 N8 C8A gi_1
C7 N8 C8A C4A gi_1
N8 C7 C8A HA8 gi_1
C8A N1 C2 N3 gi_1
C8A N1 N8 C4A gi_1
C8A C4A N5 C6 gi_1
N10 C9 C14 H10 gi_1
C14 C13 C15 N10 gi_1
C14 C13 C12 C11 gi_1
C14 C15 C16 C11 gi_1
C13 C14 C15 C16 gi_1
C13 C12 C11 C16 gi_1
C15 C14 C13 C12 gi_1
C15 C16 C11 C12 gi_1
C11 C12 C16 C gi_1
C C11 N O gi_1
N C CA H gi_1
CA N CT CB gi_2
CD OE1 OE2 CG gi_1
CT CA O2 O1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
N5 C6 C9 N10 gd_40
C6 C9 N10 C14 gd_39
C9 N10 C14 C13 gd_14
C12 C11 C N gd_10
C11 C N CA gd_14
C N CA CT gd_39
N CA CB CG gd_34
N CA CT O1 gd_40
CA CB CG CD gd_34
CB CG CD OE1 gd_40
[ THF ]
[ atoms ]
N1 NR -0.36000 0
C2 C 0.36000 0
NA2 NT -0.83000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.28000 2
HA3 H 0.28000 2
C4 C 0.38000 3
OA4 O -0.38000 3
C4A C 0.00000 4
N5 NR -0.28000 4
HA5 H 0.28000 4
C6 CH1 0.00000 4
C7 CH2 0.00000 5
N8 NR -0.28000 5
HA8 H 0.28000 5
C8A C 0.00000 5
C9 CH2 0.00000 6
N10 NE -0.28000 6
H10 H 0.28000 6
C14 C 0.00000 7
C13 CR1 0.00000 7
C15 CR1 0.00000 7
C12 CR1 0.00000 8
C16 CR1 0.00000 8
C11 C 0.00000 8
C C 0.38000 9
O O -0.38000 9
N N -0.28000 10
H H 0.28000 10
CA CH1 0.00000 11
CB CH2 0.00000 11
CG CH2 0.00000 11
CD C 0.27000 12
OE1 OM -0.63500 12
OE2 OM -0.63500 12
CT C 0.27000 13
O1 OM -0.63500 13
O2 OM -0.63500 13
[ bonds ]
N1 C2 gb_12
N1 C8A gb_12
C2 NA2 gb_9
C2 N3 gb_17
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 HA3 gb_2
N3 C4 gb_17
C4 OA4 gb_5
C4 C4A gb_16
C4A N5 gb_17
C4A C8A gb_16
N5 HA5 gb_2
N5 C6 gb_23
C6 C7 gb_26
C6 C9 gb_27
C7 N8 gb_23
N8 HA8 gb_2
N8 C8A gb_17
C9 N10 gb_21
N10 H10 gb_2
N10 C14 gb_11
C14 C13 gb_16
C14 C15 gb_16
C13 C12 gb_16
C15 C16 gb_16
C12 C11 gb_16
C16 C11 gb_16
C11 C gb_27
C O gb_5
C N gb_10
N H gb_2
N CA gb_21
CA CB gb_27
CA CT gb_27
CB CG gb_27
CG CD gb_27
CD OE1 gb_6
CD OE2 gb_6
CT O1 gb_6
CT O2 gb_6
[ exclusions ]
; ai aj
N1 HA3
N1 C4
N1 N5
C2 OA4
C2 C4A
C2 N8
NA2 HA3
NA2 C4
NA2 C8A
N3 N5
N3 C8A
HA3 OA4
HA3 C4A
C4 N8
OA4 N5
OA4 C8A
N10 C12
N10 C16
C14 C11
C13 C16
C13 C
C15 C12
C15 C
[ angles ]
; ai aj ak gromos type
C2 N1 C8A ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 HA3 ga_25
C2 N3 C4 ga_27
HA3 N3 C4 ga_25
N3 C4 OA4 ga_27
N3 C4 C4A ga_27
OA4 C4 C4A ga_27
C4 C4A N5 ga_27
C4 C4A C8A ga_27
N5 C4A C8A ga_27
C4A N5 HA5 ga_25
C4A N5 C6 ga_27
HA5 N5 C6 ga_25
N5 C6 C7 ga_8
N5 C6 C9 ga_8
C7 C6 C9 ga_8
C6 C7 N8 ga_8
C7 N8 HA8 ga_25
C7 N8 C8A ga_27
HA8 N8 C8A ga_25
N1 C8A C4A ga_27
N1 C8A N8 ga_27
C4A C8A N8 ga_27
C6 C9 N10 ga_15
C9 N10 H10 ga_20
C9 N10 C14 ga_33
H10 N10 C14 ga_23
N10 C14 C13 ga_27
N10 C14 C15 ga_27
C13 C14 C15 ga_27
C14 C13 C12 ga_27
C14 C15 C16 ga_27
C13 C12 C11 ga_27
C15 C16 C11 ga_27
C12 C11 C16 ga_27
C12 C11 C ga_27
C16 C11 C ga_27
C11 C O ga_30
C11 C N ga_19
O C N ga_33
C N H ga_32
C N CA ga_31
H N CA ga_18
N CA CB ga_13
N CA CT ga_13
CB CA CT ga_13
CA CB CG ga_15
CB CG CD ga_15
CG CD OE1 ga_22
CG CD OE2 ga_22
OE1 CD OE2 ga_38
CA CT O1 ga_22
CA CT O2 ga_22
O1 CT O2 ga_38
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C8A C4A gi_1
C2 N3 C4 C4A gi_1
NA2 HA21 HA22 C2 gi_1
N3 C2 C4 HA3 gi_1
N3 C4 C4A C8A gi_1
C4 N3 C4A OA4 gi_1
C4 C4A C8A N1 gi_1
C4A C4 N5 C8A gi_1
C4A N5 C6 C7 gi_1
N5 C4A C6 HA5 gi_1
N5 C4A C8A N8 gi_1
N5 C6 C7 N8 gi_1
C6 N5 C7 C9 gi_1
C6 C7 N8 C8A gi_1
C7 N8 C8A C4A gi_1
N8 C7 C8A HA8 gi_1
C8A N1 C2 N3 gi_1
C8A N1 N8 C4A gi_1
C8A C4A N5 C6 gi_1
N10 C9 C14 H10 gi_1
C14 C13 C15 N10 gi_1
C14 C13 C12 C11 gi_1
C14 C15 C16 C11 gi_1
C13 C14 C15 C16 gi_1
C13 C12 C11 C16 gi_1
C15 C14 C13 C12 gi_1
C15 C16 C11 C12 gi_1
C11 C12 C16 C gi_1
C C11 N O gi_1
N C CA H gi_1
CA N CT CB gi_2
CD OE1 OE2 CG gi_1
CT CA O2 O1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
N5 C6 C9 N10 gd_40
C6 C9 N10 C14 gd_39
C9 N10 C14 C13 gd_14
C12 C11 C N gd_10
C11 C N CA gd_14
C N CA CT gd_39
N CA CB CG gd_34
N CA CT O1 gd_40
CA CB CG CD gd_34
CB CG CD OE1 gd_40
[ TMP ]
[ atoms ]
N1 NR -0.36000 0
C2 C 0.36000 0
NA2 NT -0.83000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.36000 2
C4 C 0.36000 2
NA4 NT -0.83000 3
HA41 H 0.41500 3
HA42 H 0.41500 3
C5 C 0.00000 4
C6 CR1 0.00000 4
C7 CH2 0.00000 4
C11 C 0.00000 5
C12 CR1 0.00000 5
C16 CR1 0.00000 5
C13 C 0.18000 6
O13 OA -0.36000 6
CM13 CH3 0.18000 6
C15 C 0.18000 7
O15 OA -0.36000 7
CM15 CH3 0.18000 7
C14 C 0.18000 8
O14 OA -0.36000 8
CM14 CH3 0.18000 8
[ bonds ]
N1 C2 gb_12
N1 C6 gb_7
C2 NA2 gb_9
C2 N3 gb_12
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 C4 gb_12
C4 NA4 gb_9
C4 C5 gb_16
NA4 HA41 gb_2
NA4 HA42 gb_2
C5 C6 gb_16
C5 C7 gb_27
C7 C11 gb_27
C11 C12 gb_16
C11 C16 gb_16
C12 C13 gb_16
C16 C15 gb_16
C13 O13 gb_13
C13 C14 gb_16
O13 CM13 gb_18
C15 O15 gb_13
C15 C14 gb_16
O15 CM15 gb_18
C14 O14 gb_13
O14 CM14 gb_18
[ exclusions ]
; ai aj
N1 C4
N1 C7
C2 NA4
C2 C5
NA2 C4
NA2 C6
N3 C6
N3 C7
C7 C13
C7 C15
C11 O13
C11 O15
C11 C14
C12 C15
C12 O14
C16 C13
C16 O14
C13 O15
O13 C15
O13 O14
O15 O14
[ angles ]
; ai aj ak gromos type
C2 N1 C6 ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 C4 ga_27
N3 C4 NA4 ga_27
N3 C4 C5 ga_27
NA4 C4 C5 ga_27
C4 NA4 HA41 ga_23
C4 NA4 HA42 ga_23
HA41 NA4 HA42 ga_24
C4 C5 C6 ga_27
C4 C5 C7 ga_27
C6 C5 C7 ga_27
N1 C6 C5 ga_27
C5 C7 C11 ga_15
C7 C11 C12 ga_27
C7 C11 C16 ga_27
C12 C11 C16 ga_27
C11 C12 C13 ga_27
C11 C16 C15 ga_27
C12 C13 O13 ga_27
C12 C13 C14 ga_27
O13 C13 C14 ga_27
C13 O13 CM13 ga_20
C16 C15 O15 ga_27
C16 C15 C14 ga_27
O15 C15 C14 ga_27
C15 O15 CM15 ga_20
C13 C14 C15 ga_27
C13 C14 O14 ga_27
C15 C14 O14 ga_27
C14 O14 CM14 ga_20
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
NA2 HA21 HA22 C2 gi_1
N3 C4 C5 C6 gi_1
C4 N3 C5 NA4 gi_1
C4 C5 C6 N1 gi_1
NA4 HA41 HA42 C4 gi_1
C5 C4 C6 C7 gi_1
C6 N1 C2 N3 gi_1
C11 C12 C16 C7 gi_1
C11 C12 C13 C14 gi_1
C11 C16 C15 C14 gi_1
C12 C11 C16 C15 gi_1
C12 C13 C14 C15 gi_1
C16 C11 C12 C13 gi_1
C16 C15 C14 C13 gi_1
C13 C12 O13 C14 gi_1
C15 C16 O15 C14 gi_1
C14 C13 O14 C15 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
C5 C4 NA4 HA41 gd_14
C4 C5 C7 C11 gd_40
C5 C7 C11 C12 gd_40
C12 C13 O13 CM13 gd_11
C12 C13 O13 CM13 gd_12
C16 C15 O15 CM15 gd_11
C16 C15 O15 CM15 gd_12
C13 C14 O14 CM14 gd_11
[ TMPH ]
[ atoms ]
N1 NR -0.28000 0
HA1 H 0.28000 0
C2 C 0.00000 0
NA2 NT -0.83000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.36000 2
C4 C 0.36000 2
NA4 NT -0.83000 3
HA41 H 0.41500 3
HA42 H 0.41500 3
C5 C 0.00000 4
C6 CR1 0.00000 4
C7 CH2 0.00000 4
C11 C 0.00000 5
C12 CR1 0.00000 5
C16 CR1 0.00000 5
C13 C 0.18000 6
O13 OA -0.36000 6
CM13 CH3 0.18000 6
C15 C 0.18000 7
O15 OA -0.36000 7
CM15 CH3 0.18000 7
C14 C 0.18000 8
O14 OA -0.36000 8
CM14 CH3 0.18000 8
[ bonds ]
N1 HA1 gb_2
N1 C2 gb_17
N1 C6 gb_17
C2 NA2 gb_9
C2 N3 gb_12
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 C4 gb_12
C4 NA4 gb_9
C4 C5 gb_16
NA4 HA41 gb_2
NA4 HA42 gb_2
C5 C6 gb_16
C5 C7 gb_27
C7 C11 gb_27
C11 C12 gb_16
C11 C16 gb_16
C12 C13 gb_16
C16 C15 gb_16
C13 O13 gb_13
C13 C14 gb_16
O13 CM13 gb_18
C15 O15 gb_13
C15 C14 gb_16
O15 CM15 gb_18
C14 O14 gb_13
O14 CM14 gb_18
[ exclusions ]
; ai aj
N1 C4
N1 C7
HA1 NA2
HA1 N3
HA1 C5
C2 NA4
C2 C5
NA2 C4
NA2 C6
N3 C6
N3 C7
NA4 C6
NA4 C7
C7 C13
C7 C15
C11 O13
C11 O15
C11 C14
C12 C15
C12 O14
C16 C13
C16 O14
C13 O15
O13 C15
O13 O14
O15 O14
[ angles ]
; ai aj ak gromos type
HA1 N1 C2 ga_25
HA1 N1 C6 ga_25
C2 N1 C6 ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 C4 ga_27
N3 C4 NA4 ga_27
N3 C4 C5 ga_27
NA4 C4 C5 ga_27
C4 NA4 HA41 ga_23
C4 NA4 HA42 ga_23
HA41 NA4 HA42 ga_24
C4 C5 C6 ga_27
C4 C5 C7 ga_27
C6 C5 C7 ga_27
N1 C6 C5 ga_27
C5 C7 C11 ga_15
C7 C11 C12 ga_27
C7 C11 C16 ga_27
C12 C11 C16 ga_27
C11 C12 C13 ga_27
C11 C16 C15 ga_27
C12 C13 O13 ga_27
C12 C13 C14 ga_27
O13 C13 C14 ga_27
C13 O13 CM13 ga_20
C16 C15 O15 ga_27
C16 C15 C14 ga_27
O15 C15 C14 ga_27
C15 O15 CM15 ga_20
C13 C14 C15 ga_27
C13 C14 O14 ga_27
C15 C14 O14 ga_27
C14 O14 CM14 ga_20
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
N1 C2 C6 HA1 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
NA2 HA21 HA22 C2 gi_1
N3 C4 C5 C6 gi_1
C4 N3 C5 NA4 gi_1
C4 C5 C6 N1 gi_1
NA4 HA41 HA42 C4 gi_1
C5 C4 C6 C7 gi_1
C6 N1 C2 N3 gi_1
C11 C12 C16 C7 gi_1
C11 C12 C13 C14 gi_1
C11 C16 C15 C14 gi_1
C12 C11 C16 C15 gi_1
C12 C13 C14 C15 gi_1
C16 C11 C12 C13 gi_1
C16 C15 C14 C13 gi_1
C13 C12 O13 C14 gi_1
C15 C16 O15 C14 gi_1
C14 C13 O14 C15 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
C5 C4 NA4 HA41 gd_14
C4 C5 C7 C11 gd_40
C5 C7 C11 C12 gd_40
C12 C13 O13 CM13 gd_11
C12 C13 O13 CM13 gd_12
C16 C15 O15 CM15 gd_11
C16 C15 O15 CM15 gd_12
C13 C14 O14 CM14 gd_11
[ TMPHP ]
[ atoms ]
N1 NR -0.36000 0
HA1 H 0.36000 0
C2 C 0.60000 0
NA2 NT -0.73000 1
HA21 H 0.41500 1
HA22 H 0.41500 1
N3 NR -0.36000 2
C4 C 0.36000 2
NA4 NT -0.83000 3
HA41 H 0.41500 3
HA42 H 0.41500 3
C5 C 0.10000 4
C6 CR1 0.20000 4
C7 CH2 0.00000 4
C11 C 0.00000 5
C12 CR1 0.00000 5
C16 CR1 0.00000 5
C13 C 0.18000 6
O13 OA -0.36000 6
CM13 CH3 0.18000 6
C15 C 0.18000 7
O15 OA -0.36000 7
CM15 CH3 0.18000 7
C14 C 0.18000 8
O14 OA -0.36000 8
CM14 CH3 0.18000 8
[ bonds ]
N1 HA1 gb_2
N1 C2 gb_17
N1 C6 gb_17
C2 NA2 gb_9
C2 N3 gb_12
NA2 HA21 gb_2
NA2 HA22 gb_2
N3 C4 gb_12
C4 NA4 gb_9
C4 C5 gb_16
NA4 HA41 gb_2
NA4 HA42 gb_2
C5 C6 gb_16
C5 C7 gb_27
C7 C11 gb_27
C11 C12 gb_16
C11 C16 gb_16
C12 C13 gb_16
C16 C15 gb_16
C13 O13 gb_13
C13 C14 gb_16
O13 CM13 gb_18
C15 O15 gb_13
C15 C14 gb_16
O15 CM15 gb_18
C14 O14 gb_13
O14 CM14 gb_18
[ exclusions ]
; ai aj
N1 C4
N1 C7
HA1 NA2
HA1 N3
HA1 C5
C2 NA4
C2 C5
NA2 C4
NA2 C6
N3 C6
N3 C7
NA4 C6
NA4 C7
C7 C13
C7 C15
C11 O13
C11 O15
C11 C14
C12 C15
C12 O14
C16 C13
C16 O14
C13 O15
O13 C15
O13 O14
O15 O14
[ angles ]
; ai aj ak gromos type
HA1 N1 C2 ga_25
HA1 N1 C6 ga_25
C2 N1 C6 ga_27
N1 C2 NA2 ga_27
N1 C2 N3 ga_27
NA2 C2 N3 ga_27
C2 NA2 HA21 ga_23
C2 NA2 HA22 ga_23
HA21 NA2 HA22 ga_24
C2 N3 C4 ga_27
N3 C4 NA4 ga_27
N3 C4 C5 ga_27
NA4 C4 C5 ga_27
C4 NA4 HA41 ga_23
C4 NA4 HA42 ga_23
HA41 NA4 HA42 ga_24
C4 C5 C6 ga_27
C4 C5 C7 ga_27
C6 C5 C7 ga_27
N1 C6 C5 ga_27
C5 C7 C11 ga_15
C7 C11 C12 ga_27
C7 C11 C16 ga_27
C12 C11 C16 ga_27
C11 C12 C13 ga_27
C11 C16 C15 ga_27
C12 C13 O13 ga_27
C12 C13 C14 ga_27
O13 C13 C14 ga_27
C13 O13 CM13 ga_20
C16 C15 O15 ga_27
C16 C15 C14 ga_27
O15 C15 C14 ga_27
C15 O15 CM15 ga_20
C13 C14 C15 ga_27
C13 C14 O14 ga_27
C15 C14 O14 ga_27
C14 O14 CM14 ga_20
[ impropers ]
; ai aj ak al gromos type
N1 C2 N3 C4 gi_1
N1 C2 C6 HA1 gi_1
C2 N1 N3 NA2 gi_1
C2 N1 C6 C5 gi_1
C2 N3 C4 C5 gi_1
NA2 HA21 HA22 C2 gi_1
N3 C4 C5 C6 gi_1
C4 N3 C5 NA4 gi_1
C4 C5 C6 N1 gi_1
NA4 HA41 HA42 C4 gi_1
C5 C4 C6 C7 gi_1
C6 N1 C2 N3 gi_1
C11 C12 C16 C7 gi_1
C11 C12 C13 C14 gi_1
C11 C16 C15 C14 gi_1
C12 C11 C16 C15 gi_1
C12 C13 C14 C15 gi_1
C16 C11 C12 C13 gi_1
C16 C15 C14 C13 gi_1
C13 C12 O13 C14 gi_1
C15 C16 O15 C14 gi_1
C14 C13 O14 C15 gi_1
[ dihedrals ]
; ai aj ak al gromos type
N1 C2 NA2 HA21 gd_14
C5 C4 NA4 HA41 gd_14
C4 C5 C7 C11 gd_40
C5 C7 C11 C12 gd_40
C12 C13 O13 CM13 gd_11
C12 C13 O13 CM13 gd_12
C16 C15 O15 CM15 gd_11
C16 C15 O15 CM15 gd_12
C13 C14 O14 CM14 gd_11
[ PDG ]
[ atoms ]
P P 0.63000 0
O1P OM -0.63500 0
O2P OM -0.63500 0
O3P OA -0.54800 0
H3P H 0.39800 0
O4P OA -0.36000 0
C1 CH2 0.15000 0
C2 CH1 0.15000 1
O2 OA -0.54800 1
H2 H 0.39800 1
C3 C 0.27000 2
OT1 OM -0.63500 2
OT2 OM -0.63500 2
[ bonds ]
P O1P gb_24
P O2P gb_24
P O3P gb_28
P O4P gb_28
O3P H3P gb_1
O4P C1 gb_18
C1 C2 gb_27
C2 O2 gb_18
C2 C3 gb_27
O2 H2 gb_1
C3 OT1 gb_6
C3 OT2 gb_6
[ exclusions ]
; ai aj
O1P H3P
O2P H3P
H3P O4P
[ angles ]
; ai aj ak gromos type
O1P P O2P ga_29
O1P P O3P ga_14
O1P P O4P ga_14
O2P P O3P ga_14
O2P P O4P ga_14
O3P P O4P ga_5
P O3P H3P ga_12
P O4P C1 ga_26
O4P C1 C2 ga_15
C1 C2 O2 ga_15
C1 C2 C3 ga_13
O2 C2 C3 ga_13
C2 O2 H2 ga_12
C2 C3 OT1 ga_22
C2 C3 OT2 ga_22
OT1 C3 OT2 ga_38
[ impropers ]
; ai aj ak al gromos type
C2 C1 C3 O2 gi_2
C3 C2 OT2 OT1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
O4P P O3P H3P gd_19
O4P P O3P H3P gd_22
O3P P O4P C1 gd_19
O3P P O4P C1 gd_22
P O4P C1 C2 gd_29
O4P C1 C2 C3 gd_34
C1 C2 O2 H2 gd_23
C1 C2 C3 OT1 gd_40
[ ATP ]
[ atoms ]
AN9 NR -0.20000 0
AC4 C 0.20000 0
AN3 NR -0.36000 1
AC2 CR1 0.36000 1
AN1 NR -0.36000 2
AC6 C 0.36000 2
AN6 NT -0.83000 3
AH61 H 0.41500 3
AH62 H 0.41500 3
AC5 C 0.00000 4
AN7 NR -0.36000 4
AC8 CR1 0.36000 4
AC1* CH1 0.20000 5
AO4* OA -0.36000 5
AC4* CH1 0.16000 5
AC2* CH1 0.15000 6
AO2* OA -0.54800 6
AH2* H 0.39800 6
AC3* CH1 0.15000 7
AO3* OA -0.54800 7
AH3* H 0.39800 7
AC5* CH2 0.00000 8
AO5* OA -0.36000 9
APA P 0.70500 9
AO1A OM -0.63500 9
AO2A OM -0.63500 9
AO3A OA -0.36000 10
APB P 0.70500 10
AO1B OM -0.63500 10
AO2B OM -0.63500 10
AO3B OA -0.36000 11
APG P 0.63000 11
AO1G OM -0.63500 11
AO2G OM -0.63500 11
AO3G OA -0.54800 11
AH3G H 0.39800 11
[ bonds ]
AN9 AC4 gb_10
AN9 AC8 gb_10
AN9 AC1* gb_22
AC4 AN3 gb_12
AC4 AC5 gb_16
AN3 AC2 gb_7
AC2 AN1 gb_7
AN1 AC6 gb_12
AC6 AN6 gb_9
AC6 AC5 gb_16
AN6 AH61 gb_2
AN6 AH62 gb_2
AC5 AN7 gb_10
AN7 AC8 gb_10
AC1* AO4* gb_20
AC1* AC2* gb_26
AO4* AC4* gb_20
AC4* AC3* gb_26
AC4* AC5* gb_26
AC2* AO2* gb_20
AC2* AC3* gb_26
AO2* AH2* gb_1
AC3* AO3* gb_20
AO3* AH3* gb_1
AC5* AO5* gb_20
AO5* APA gb_28
APA AO1A gb_24
APA AO2A gb_24
APA AO3A gb_28
AO3A APB gb_28
APB AO1B gb_24
APB AO2B gb_24
APB AO3B gb_28
AO3B APG gb_28
APG AO1G gb_24
APG AO2G gb_24
APG AO3G gb_28
AO3G AH3G gb_1
[ exclusions ]
; ai aj
AN9 AC2
AN9 AC6
AC4 AN1
AC4 AN6
AN3 AC6
AN3 AN7
AN3 AC8
AN3 AC1*
AC2 AN6
AC2 AC5
AN1 AN7
AC6 AC8
AC5 AC1*
AN7 AC1*
AO3B AH3G
AO1G AH3G
AO2G AH3G
[ angles ]
; ai aj ak gromos type
AC4 AN9 AC8 ga_7
AC4 AN9 AC1* ga_37
AC8 AN9 AC1* ga_37
AN9 AC4 AN3 ga_39
AN9 AC4 AC5 ga_7
AN3 AC4 AC5 ga_27
AC4 AN3 AC2 ga_27
AN3 AC2 AN1 ga_27
AC2 AN1 AC6 ga_27
AN1 AC6 AN6 ga_27
AN1 AC6 AC5 ga_27
AN6 AC6 AC5 ga_27
AC6 AN6 AH61 ga_23
AC6 AN6 AH62 ga_23
AH61 AN6 AH62 ga_24
AC4 AC5 AC6 ga_27
AC4 AC5 AN7 ga_7
AC6 AC5 AN7 ga_39
AC5 AN7 AC8 ga_7
AN9 AC8 AN7 ga_7
AN9 AC1* AO4* ga_9
AN9 AC1* AC2* ga_9
AO4* AC1* AC2* ga_9
AC1* AO4* AC4* ga_10
AO4* AC4* AC3* ga_9
AO4* AC4* AC5* ga_9
AC3* AC4* AC5* ga_8
AC1* AC2* AO2* ga_9
AC1* AC2* AC3* ga_8
AO2* AC2* AC3* ga_9
AC2* AO2* AH2* ga_12
AC4* AC3* AC2* ga_8
AC4* AC3* AO3* ga_9
AC2* AC3* AO3* ga_9
AC3* AO3* AH3* ga_12
AC4* AC5* AO5* ga_9
AC5* AO5* APA ga_26
AO5* APA AO1A ga_14
AO5* APA AO2A ga_14
AO5* APA AO3A ga_5
AO1A APA AO2A ga_29
AO1A APA AO3A ga_14
AO2A APA AO3A ga_14
APA AO3A APB ga_26
AO3A APB AO1B ga_14
AO3A APB AO2B ga_14
AO3A APB AO3B ga_5
AO1B APB AO2B ga_29
AO1B APB AO3B ga_14
AO2B APB AO3B ga_14
APB AO3B APG ga_26
AO3B APG AO1G ga_14
AO3B APG AO2G ga_14
AO3B APG AO3G ga_5
AO1G APG AO2G ga_29
AO1G APG AO3G ga_14
AO2G APG AO3G ga_14
APG AO3G AH3G ga_12
[ impropers ]
; ai aj ak al gromos type
AN9 AC4 AC5 AN7 gi_1
AC4 AN9 AN3 AC5 gi_1
AC4 AN9 AC8 AN7 gi_1
AC4 AN3 AC2 AN1 gi_1
AC4 AC5 AN7 AC8 gi_1
AN3 AC4 AC5 AC6 gi_1
AN3 AC2 AN1 AC6 gi_1
AC2 AN1 AC6 AC5 gi_1
AN1 AC6 AC5 AC4 gi_1
AN6 AN1 AC5 AC6 gi_1
AN6 AH61 AH62 AC6 gi_1
AC5 AC4 AN3 AC2 gi_1
AC5 AC6 AN7 AC4 gi_1
AC5 AN7 AC8 AN9 gi_1
AC8 AN9 AC4 AC5 gi_1
AC1* AN9 AO4* AC2* gi_2
AC1* AC4 AC8 AN9 gi_1
AC4* AO4* AC5* AC3* gi_2
AC2* AO2* AC3* AC1* gi_2
AC3* AC2* AO3* AC4* gi_2
[ dihedrals ]
; ai aj ak al gromos type
AC4 AN9 AC1* AO4* gd_16
AC5 AC6 AN6 AH61 gd_14
AC2* AC1* AO4* AC4* gd_29
AN9 AC1* AC2* AO2* gd_17
AO4* AC1* AC2* AO2* gd_18
AO4* AC1* AC2* AC3* gd_17
AO4* AC1* AC2* AC3* gd_34
AC1* AO4* AC4* AC3* gd_29
AO4* AC4* AC3* AC2* gd_17
AO4* AC4* AC3* AO3* gd_18
AC5* AC4* AC3* AC2* gd_34
AC5* AC4* AC3* AO3* gd_17
AO4* AC4* AC5* AO5* gd_18
AC3* AC4* AC5* AO5* gd_17
AC3* AC4* AC5* AO5* gd_34
AC1* AC2* AO2* AH2* gd_23
AC1* AC2* AC3* AC4* gd_34
AC1* AC2* AC3* AO3* gd_17
AO2* AC2* AC3* AC4* gd_17
AO2* AC2* AC3* AO3* gd_18
AC4* AC3* AO3* AH3* gd_23
AC4* AC5* AO5* APA gd_29
AC5* AO5* APA AO3A gd_19
AC5* AO5* APA AO3A gd_22
AO5* APA AO3A APB gd_19
AO5* APA AO3A APB gd_22
APA AO3A APB AO3B gd_19
APA AO3A APB AO3B gd_22
AO3A APB AO3B APG gd_19
AO3A APB AO3B APG gd_22
APB AO3B APG AO3G gd_19
APB AO3B APG AO3G gd_22
AO3B APG AO3G AH3G gd_19
AO3B APG AO3G AH3G gd_22
[ PMB ]
[ atoms ]
PC8 CH3 0.00000 0
PC5 C 0.00000 0
PC4 CR1 0.00000 0
PC6 CR1 0.00000 0
PC3 CR1 0.00000 1
PC7 CR1 0.00000 1
PC2 C 0.00000 1
PC1 CH0 0.00000 2
PO OM -0.60000 2
PHC1 HC -0.20000 2
PHC2 HC -0.20000 2
[ bonds ]
PC8 PC5 gb_27
PC5 PC4 gb_16
PC5 PC6 gb_16
PC4 PC3 gb_16
PC6 PC7 gb_16
PC3 PC2 gb_16
PC7 PC2 gb_16
PC2 PC1 gb_27
PC1 PO gb_19
PC1 PHC1 gb_3
PC1 PHC2 gb_3
[ exclusions ]
; ai aj
PC8 PC3
PC8 PC7
PC5 PC2
PC4 PC7
PC4 PC1
PC6 PC3
PC6 PC1
[ angles ]
; ai aj ak gromos type
PC8 PC5 PC4 ga_27
PC8 PC5 PC6 ga_27
PC4 PC5 PC6 ga_27
PC5 PC4 PC3 ga_27
PC5 PC6 PC7 ga_27
PC4 PC3 PC2 ga_27
PC6 PC7 PC2 ga_27
PC3 PC2 PC7 ga_27
PC3 PC2 PC1 ga_27
PC7 PC2 PC1 ga_27
PC2 PC1 PO ga_13
PC2 PC1 PHC1 ga_11
PC2 PC1 PHC2 ga_11
PO PC1 PHC1 ga_11
PO PC1 PHC2 ga_11
PHC1 PC1 PHC2 ga_10
[ impropers ]
; ai aj ak al gromos type
PC5 PC4 PC6 PC8 gi_1
PC5 PC4 PC3 PC2 gi_1
PC5 PC6 PC7 PC2 gi_1
PC4 PC5 PC6 PC7 gi_1
PC4 PC3 PC2 PC7 gi_1
PC6 PC5 PC4 PC3 gi_1
PC6 PC7 PC2 PC3 gi_1
PC2 PC3 PC7 PC1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
PC3 PC2 PC1 PO gd_40
[ PMBH ]
[ atoms ]
PC8 CH3 0.00000 0
PC5 C 0.00000 0
PC4 CR1 0.00000 0
PC6 CR1 0.00000 0
PC3 CR1 0.00000 1
PC7 CR1 0.00000 1
PC2 C 0.00000 1
PC1 CH0 -0.05000 2
PO OA -0.54800 2
PH H 0.39800 2
PHC1 HC 0.10000 2
PHC2 HC 0.10000 2
[ bonds ]
PC8 PC5 gb_27
PC5 PC4 gb_16
PC5 PC6 gb_16
PC4 PC3 gb_16
PC6 PC7 gb_16
PC3 PC2 gb_16
PC7 PC2 gb_16
PC2 PC1 gb_27
PC1 PO gb_13
PC1 PHC1 gb_3
PC1 PHC2 gb_3
PO PH gb_1
[ exclusions ]
; ai aj
PC8 PC3
PC8 PC7
PC5 PC2
PC4 PC7
PC4 PC1
PC6 PC3
PC6 PC1
[ angles ]
; ai aj ak gromos type
PC8 PC5 PC4 ga_27
PC8 PC5 PC6 ga_27
PC4 PC5 PC6 ga_27
PC5 PC4 PC3 ga_27
PC5 PC6 PC7 ga_27
PC4 PC3 PC2 ga_27
PC6 PC7 PC2 ga_27
PC3 PC2 PC7 ga_27
PC3 PC2 PC1 ga_27
PC7 PC2 PC1 ga_27
PC2 PC1 PO ga_13
PC2 PC1 PHC1 ga_11
PC2 PC1 PHC2 ga_11
PO PC1 PHC1 ga_11
PO PC1 PHC2 ga_11
PHC1 PC1 PHC2 ga_10
PC1 PO PH ga_12
[ impropers ]
; ai aj ak al gromos type
PC5 PC4 PC6 PC8 gi_1
PC5 PC4 PC3 PC2 gi_1
PC5 PC6 PC7 PC2 gi_1
PC4 PC5 PC6 PC7 gi_1
PC4 PC3 PC2 PC7 gi_1
PC6 PC5 PC4 PC3 gi_1
PC6 PC7 PC2 PC3 gi_1
PC2 PC3 PC7 PC1 gi_1
[ dihedrals ]
; ai aj ak al gromos type
PC3 PC2 PC1 PO gd_40
PC2 PC1 PO PH gd_23
[ BA ]
[ atoms ]
C3 C -0.10000 0
H3 HC 0.10000 0
C2 C -0.10000 1
H2 HC 0.10000 1
C4 C -0.10000 2
H4 HC 0.10000 2
C1 C -0.10000 3
H1 HC 0.10000 3
C5 C -0.10000 4
H5 HC 0.10000 4
C6 C 0.00000 5
C7 C 0.53000 6
O8 O -0.38000 6
O9 OA -0.54800 6
H9 H 0.39800 6
[ bonds ]
C3 H3 gb_3
C3 C2 gb_16
C3 C4 gb_16
C2 H2 gb_3
C2 C1 gb_16
C4 H4 gb_3
C4 C5 gb_16
C1 H1 gb_3
C1 C6 gb_16
C5 H5 gb_3
C5 C6 gb_16
C6 C7 gb_23
C7 O8 gb_5
C7 O9 gb_13
O9 H9 gb_1
[ exclusions ]
; ai aj
C3 H1
C3 H5
C3 C6
H3 H2
H3 H4
H3 C1
H3 C5
C2 H4
C2 C5
C2 C7
H2 C4
H2 H1
H2 C6
C4 C1
C4 C7
H4 H5
H4 C6
C1 H5
H1 C5
H1 C7
H5 C7
[ angles ]
; ai aj ak gromos type
H3 C3 C2 ga_25
H3 C3 C4 ga_25
C2 C3 C4 ga_27
C3 C2 H2 ga_25
C3 C2 C1 ga_27
H2 C2 C1 ga_25
C3 C4 H4 ga_25
C3 C4 C5 ga_27
H4 C4 C5 ga_25
C2 C1 H1 ga_25
C2 C1 C6 ga_27
H1 C1 C6 ga_25
C4 C5 H5 ga_25
C4 C5 C6 ga_27
H5 C5 C6 ga_25
C1 C6 C5 ga_27
C1 C6 C7 ga_27
C5 C6 C7 ga_27
C6 C7 O8 ga_30
C6 C7 O9 ga_19
O8 C7 O9 ga_33
C7 O9 H9 ga_12
[ impropers ]
; ai aj ak al gromos type
C3 C2 C4 H3 gi_1
C3 C2 C1 C6 gi_1
C3 C4 C5 C6 gi_1
C2 C3 C4 C5 gi_1
C2 C1 C6 C5 gi_1
H2 C3 C1 C2 gi_1
C4 C3 C2 C1 gi_1
C4 C5 C6 C1 gi_1
H4 C3 C5 C4 gi_1
C1 C2 C6 H1 gi_1
C5 C4 C6 H5 gi_1
C6 C1 C5 C7 gi_1
C7 O8 O9 C6 gi_1
[ dihedrals ]
; ai aj ak al gromos type
C1 C6 C7 O9 gd_10
C6 C7 O9 H9 gd_12
[ RTOL ]
[ atoms ]
C18 CH3 0.00000 0
C17 CH3 0.00000 0
C1 CH0 0.00000 0
C2 CH2r 0.00000 1
C3 CH2r 0.00000 1
C4 CH2r 0.00000 1
C5 C 0.00000 2
C16 CH3 0.00000 2
C6 C 0.00000 2
C7 CR1 0.00000 3
C8 CR1 0.00000 3
C9 C 0.00000 4
C19 CH3 0.00000 4
C10 CR1 0.00000 4
C11 CR1 0.00000 5
C12 CR1 0.00000 5
C13 C 0.00000 6
C20 CH3 0.00000 6
C14 CR1 0.00000 6
C15 CH2 0.15000 7
O21 OA -0.54800 7
H21 H 0.39800 7
[ bonds ]
C18 C1 gb_27
C17 C1 gb_27
C1 C2 gb_27
C1 C6 gb_27
C2 C3 gb_27
C3 C4 gb_27
C4 C5 gb_27
C5 C16 gb_27
C5 C6 gb_10
C6 C7 gb_23
C7 C8 gb_13
C8 C9 gb_23
C9 C19 gb_27
C9 C10 gb_13
C10 C11 gb_23
C11 C12 gb_13
C12 C13 gb_23
C13 C20 gb_27
C13 C14 gb_13
C14 C15 gb_23
C15 O21 gb_18
O21 H21 gb_1
[ angles ]
; ai aj ak gromos type
C18 C1 C17 ga_13
C18 C1 C2 ga_13
C18 C1 C6 ga_13
C17 C1 C2 ga_13
C17 C1 C6 ga_13
C2 C1 C6 ga_13
C1 C2 C3 ga_13
C2 C3 C4 ga_13
C3 C4 C5 ga_13
C4 C5 C16 ga_27
C4 C5 C6 ga_27
C16 C5 C6 ga_27
C1 C6 C5 ga_27
C1 C6 C7 ga_27
C5 C6 C7 ga_27
C6 C7 C8 ga_27
C7 C8 C9 ga_27
C8 C9 C19 ga_27
C8 C9 C10 ga_27
C19 C9 C10 ga_27
C9 C10 C11 ga_27
C10 C11 C12 ga_27
C11 C12 C13 ga_27
C12 C13 C20 ga_27
C12 C13 C14 ga_27
C20 C13 C14 ga_27
C13 C14 C15 ga_27
C14 C15 O21 ga_13
C15 O21 H21 ga_12
[ impropers ]
; ai aj ak al gromos type
C5 C4 C6 C16 gi_1
C6 C1 C7 C5 gi_1
C9 C8 C10 C19 gi_1
C13 C12 C14 C20 gi_1
[ dihedrals ]
; ai aj ak al gromos type
C6 C1 C2 C3 gd_34
C2 C1 C6 C5 gd_34
C1 C2 C3 C4 gd_34
C2 C3 C4 C5 gd_34
C3 C4 C5 C6 gd_34
C4 C5 C6 C1 gd_14
C5 C6 C7 C8 gd_34
C6 C7 C8 C9 gd_14
C7 C8 C9 C10 gd_12
C8 C9 C10 C11 gd_14
C9 C10 C11 C12 gd_12
C10 C11 C12 C13 gd_14
C11 C12 C13 C14 gd_12
C12 C13 C14 C15 gd_14
C13 C14 C15 O21 gd_40
C14 C15 O21 H21 gd_23
[ TEMP ]
[ atoms ]
O1 O -0.20000 0
N1 NR -0.03600 0
C1 CH0 0.11800 0
C4 CH0 0.11800 0
CA C 0.00000 1
C3 CR1 0.00000 1
C6 CH3 0.00000 2
C7 CH3 0.00000 3
C8 CH3 0.00000 4
C9 CH3 0.00000 5
C5 C 0.38000 6
O5 O -0.38000 6
[ bonds ]
O1 N1 gb_6
N1 C1 gb_22
N1 C4 gb_22
C1 CA gb_25
C1 C6 gb_26
C1 C7 gb_26
C4 C3 gb_25
C4 C8 gb_26
C4 C9 gb_26
CA C3 gb_7
CA C5 gb_23
C5 O5 gb_5
C5 +N gb_10
[ exclusions ]
; ai aj
O1 CA
O1 C3
O1 C6
O1 C7
O1 C8
O1 C9
N1 C5
C1 C8
C1 C9
C4 C6
C4 C7
C4 C5
CA C8
CA C9
C3 C6
C3 C7
C6 C5
C7 C5
[ angles ]
; ai aj ak gromos type
O1 N1 C1 ga_31
O1 N1 C4 ga_31
C1 N1 C4 ga_19
N1 C1 CA ga_3
N1 C1 C6 ga_13
N1 C1 C7 ga_13
CA C1 C6 ga_16
CA C1 C7 ga_16
C6 C1 C7 ga_15
N1 C4 C3 ga_3
N1 C4 C8 ga_13
N1 C4 C9 ga_13
C3 C4 C8 ga_16
C3 C4 C9 ga_16
C8 C4 C9 ga_15
C1 CA C3 ga_16
C1 CA C5 ga_31
C3 CA C5 ga_35
C4 C3 CA ga_16
CA C5 O5 ga_30
CA C5 +N ga_19
O5 C5 +N ga_33
[ impropers ]
; ai aj ak al gromos type
N1 C1 C4 O1 gi_1
N1 C1 CA C3 gi_1
N1 C4 C3 CA gi_1
C1 N1 C4 C3 gi_1
C1 CA C3 C4 gi_1
C4 N1 C1 CA gi_1
CA C1 C3 C5 gi_1
C5 CA +N O5 gi_1
[ dihedrals ]
; ai aj ak al gromos type
C3 CA C5 +N gd_14
[ ETH ]
[ atoms ]
EO OM -0.60000 0
EC1 CH2 -0.40000 0
EC2 CH3 0.00000 0
[ bonds ]
EO EC1 gb_19
EC1 EC2 gb_27
[ angles ]
; ai aj ak gromos type
EO EC1 EC2 ga_13
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ ETHH ]
[ atoms ]
EH H 0.40300 0
EO OA -0.61100 0
EC1 CH2 0.20800 0
EC2 CH3 0.00000 1
[ bonds ]
EH EO gb_1
EO EC1 gb_18
EC1 EC2 gb_27
[ angles ]
; ai aj ak gromos type
EH EO EC1 ga_12
EO EC1 EC2 ga_15
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
EH EO EC1 EC2 gd_23
[ CH4 ]
[ atoms ]
CM CH4 0.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ AR ]
[ atoms ]
AR AR 0.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ SO42- ]
[ atoms ]
S S 0.54000 0
O1 OM -0.63500 0
O2 OM -0.63500 0
O3 OM -0.63500 0
O4 OM -0.63500 0
[ bonds ]
S O1 gb_25
S O2 gb_25
S O3 gb_25
S O4 gb_25
[ angles ]
; ai aj ak gromos type
O1 S O2 ga_13
O1 S O3 ga_13
O1 S O4 ga_13
O2 S O3 ga_13
O2 S O4 ga_13
O3 S O4 ga_13
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ ZN ]
[ atoms ]
ZN ZN2+ 2.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ NA ]
[ atoms ]
NA NA+ 1.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CL ]
[ atoms ]
CL CL- -1.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CA ]
[ atoms ]
CA CA2+ 2.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ MG ]
[ atoms ]
MG MG2+ 2.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CU1 ]
[ atoms ]
CU CU1+ 1.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CU ]
[ atoms ]
CU CU2+ 2.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ H2O ]
[ atoms ]
OW OW -0.82000 0
HW1 H 0.41000 0
HW2 H 0.41000 0
[ bonds ]
OW HW1 gb_38
OW HW2 gb_38
HW1 HW2 gb_46
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ HOH ]
[ atoms ]
OW OW -0.82000 0
HW1 H 0.41000 0
HW2 H 0.41000 0
[ bonds ]
OW HW1 gb_38
OW HW2 gb_38
HW1 HW2 gb_46
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ H2OE ]
[ atoms ]
OW OW -0.84760 0
HW1 H 0.42380 0
HW2 H 0.42380 0
[ bonds ]
OW HW1 gb_38
OW HW2 gb_38
HW1 HW2 gb_46
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CHCL3 ]
[ atoms ]
CChl CChl 0.17900 0
HChl HChl 0.08200 0
CLCh1 CLChl -0.08700 0
CLCh2 CLChl -0.08700 0
CLCh3 CLChl -0.08700 0
[ bonds ]
CChl CLCh1 gb_40
CChl CLCh2 gb_40
CChl CLCh3 gb_40
HChl CLCh1 gb_47
HChl CLCh2 gb_47
HChl CLCh3 gb_47
CLCh1 CLCh2 gb_48
CLCh1 CLCh3 gb_48
CLCh2 CLCh3 gb_48
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ DMSO ]
[ atoms ]
SDmso SDmso 0.12753 0
ODmso ODmso -0.44753 0
CDms1 CDmso 0.16000 0
CDms2 CDmso 0.16000 0
[ bonds ]
SDmso ODmso gb_41
SDmso CDms1 gb_42
SDmso CDms2 gb_42
ODmso CDms1 gb_49
ODmso CDms2 gb_49
CDms1 CDms2 gb_50
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CH3OH ]
[ atoms ]
Omet OMet -0.67400 0
HMet H 0.40800 0
CMet CMet 0.26600 0
[ bonds ]
Omet HMet gb_1
Omet CMet gb_27
HMet CMet gb_51
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ CCL4 ]
[ atoms ]
CCl4 CCl4 0.00000 0
CLCl1 CLCl4 0.00000 0
CLCl2 CLCl4 0.00000 0
CLCl3 CLCl4 0.00000 0
CLCl4 CLCl4 0.00000 0
[ bonds ]
CCl4 CLCl1 gb_43
CCl4 CLCl2 gb_43
CCl4 CLCl3 gb_43
CCl4 CLCl4 gb_43
CLCl1 CLCl2 gb_52
CLCl1 CLCl3 gb_52
CLCl1 CLCl4 gb_52
CLCl2 CLCl3 gb_52
CLCl2 CLCl4 gb_52
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
[ TFE ]
[ atoms ]
HT H 0.41000 0
OT OTFE -0.62500 0
CH2T CHTFE 0.27300 0
CT CTFE 0.45200 0
F1T FTFE -0.17000 0
F2T FTFE -0.17000 0
F3T FTFE -0.17000 0
[ bonds ]
HT OT gb_1
OT CH2T gb_18
CH2T CT gb_27
CT F1T gb_13
CT F2T gb_13
CT F3T gb_13
[ angles ]
; ai aj ak gromos type
HT OT CH2T ga_50
OT CH2T CT ga_51
CH2T CT F1T ga_52
CH2T CT F2T ga_52
CH2T CT F3T ga_52
F1T CT F2T ga_49
F1T CT F3T ga_49
F2T CT F3T ga_49
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
HT OT CH2T CT gd_24
[ UREA ]
[ atoms ]
OU OUrea -0.39000 0
CU CUrea 0.14200 0
N1U NUrea -0.54200 0
H11U H 0.33300 0
H12U H 0.33300 0
N2U NUrea -0.54200 0
H21U H 0.33300 0
H22U H 0.33300 0
[ bonds ]
OU CU gb_44
CU N1U gb_45
CU N2U gb_45
N1U H11U gb_2
N1U H12U gb_2
N2U H21U gb_2
N2U H22U gb_2
[ exclusions ]
; ai aj
OU H11U
OU H12U
OU H21U
OU H22U
N1U H21U
N1U H22U
H11U N2U
H11U H21U
H11U H22U
H12U N2U
H12U H21U
H12U H22U
[ angles ]
; ai aj ak gromos type
OU CU N1U ga_54
OU CU N2U ga_54
N1U CU N2U ga_53
CU N1U H11U ga_23
CU N1U H12U ga_23
H11U N1U H12U ga_24
CU N2U H21U ga_23
CU N2U H22U ga_23
H21U N2U H22U ga_24
[ impropers ]
; ai aj ak al gromos type
CU N1U N2U OU gi_1
N1U H11U H12U CU gi_1
N2U H21U H22U CU gi_1
[ dihedrals ]
; ai aj ak al gromos type
OU CU N1U H11U gd_15
OU CU N2U H21U gd_15
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