# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 15:42:53 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-L-leucyl-N-{(1S)-3-methyl-1-[(Z)-2-(methylsulfonyl)ethenyl]butyl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LVS  LVS  N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-L-leucyl-N-{(1S)-3-methyl-1-[(Z)-2-(methylsulfonyl)ethenyl]butyl}-L-leucinamide  ligand  85  42  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LVS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LVS  CB1   C  CH2    0  -0.442   6.9289  -1.7875   1.9211
 LVS  CG1   C  CH1    0  -0.219   6.5019  -0.7536   0.8704
 LVS  CD1   C  CH3    0  -0.690   5.0148  -0.4172   0.8902
 LVS  CD2   C  CH3    0  -0.655   6.9598  -1.0827  -0.5500
 LVS  C1    C  C      0   0.562   4.8189  -3.2057   2.3806
 LVS  O1    O  O      0  -0.479   3.9333  -3.6502   1.6652
 LVS  N1    N  NH1    0  -0.636   6.3706  -3.8899   0.6837
 LVS  CA1   C  CH1    0  -0.190   6.2845  -3.1867   1.9382
 LVS  N2    N  NH1    0  -0.632   4.6021  -2.7396   3.6184
 LVS  CA2   C  CH1    0  -0.218   3.2924  -2.6717   4.2346
 LVS  CB2   C  CH2    0  -0.441   3.4526  -2.9077   5.7384
 LVS  CG2   C  CH1    0  -0.240   2.1760  -3.0422   6.5778
 LVS  CD3   C  CH3    0  -0.666   1.1889  -4.0467   5.9916
 LVS  CD4   C  CH3    0  -0.667   1.4914  -1.7136   6.8855
 LVS  C2    C  C      0   0.601   2.6851  -1.3073   3.9069
 LVS  O2    O  O      0  -0.478   3.2593  -0.2752   4.2103
 LVS  N3    N  NH1    0  -0.638   1.5161  -1.3330   3.2442
 LVS  CA3   C  CH1    0  -0.153   0.8150  -0.1231   2.8562
 LVS  CS    C  C1     0  -0.093   0.1698   0.4711   4.0769
 LVS  CB3   C  CH2    0  -0.459  -0.2517  -0.4004   1.7976
 LVS  CG3   C  CH1    0  -0.225   0.2331  -0.8175   0.4030
 LVS  CD5   C  CH3    0  -0.676   1.2355   0.1718  -0.1819
 LVS  CD6   C  CH3    0  -0.688   0.7605  -2.2483   0.3234
 LVS  C1'   C  CH3    0  -0.800   1.0273   2.3035   7.2272
 LVS  S     S  S      0   1.199  -0.2744   2.2866   6.0167
 LVS  O1'   O  OS     0  -0.683  -0.6631   3.6691   5.7391
 LVS  O2'   O  OS     0  -0.674  -1.3045   1.3482   6.4601
 LVS  C2'   C  C1     0  -0.473   0.5154   1.6451   4.5814
 LVS  C3    C  C      0   0.567   7.5014  -4.4360   0.2227
 LVS  C4    C  CH2    0  -0.667   7.3818  -5.1305  -1.1260
 LVS  C5    C  CR6    0   0.124   8.3941  -4.5776  -2.0862
 LVS  C6    C  CR16   0  -0.317   9.7090  -5.0077  -2.0653
 LVS  C7    C  CR6    0   0.184  10.6466  -4.4414  -2.9133
 LVS  C8    C  CR6    0   0.415  10.3181  -3.4370  -3.8364
 LVS  C9    C  CR6    0  -0.350   8.9805  -3.0255  -3.8447
 LVS  C10   C  CR16   0  -0.242   8.0445  -3.5803  -2.9889
 LVS  N4    N  N      1   0.342  12.0097  -4.9315  -2.8170
 LVS  O3    O  O      0  -0.369  12.9139  -4.1478  -2.9697
 LVS  O4    O  O     -1  -0.379  12.1613  -6.1042  -2.5620
 LVS  O5    O  OH1    0  -0.579  11.2557  -2.9742  -4.6538
 LVS  O6    O  O      0  -0.485   8.5675  -4.3916   0.8182
 LVS  I     I  I      0   0.115   8.3547  -1.5229  -5.1739
 LVS  HB11  H  HCH2   0   0.252   8.0056  -1.9423   1.8269
 LVS  HB12  H  HCH2   0   0.236   6.7908  -1.3492   2.9135
 LVS  HG1   H  HCH1   0   0.229   7.0389   0.1549   1.1655
 LVS  HD11  H  HCH3   0   0.233   4.8115   0.4352   0.2394
 LVS  HD12  H  HCH3   0   0.235   4.6656  -0.1603   1.8910
 LVS  HD13  H  HCH3   0   0.219   4.4057  -1.2444   0.5225
 LVS  HD21  H  HCH3   0   0.209   6.3600  -1.8721  -1.0018
 LVS  HD22  H  HCH3   0   0.229   6.8671  -0.2039  -1.1907
 LVS  HD23  H  HCH3   0   0.223   8.0035  -1.4008  -0.5777
 LVS  HN1   H  HNH1   0   0.401   5.5152  -3.9903   0.1585
 LVS  HA1   H  HCH1   0   0.295   6.8345  -3.7615   2.6919
 LVS  HN2   H  HNH1   0   0.408   5.3781  -2.3695   4.1455
 LVS  HA2   H  HCH1   0   0.274   2.6904  -3.4728   3.8034
 LVS  HB21  H  HCH2   0   0.239   4.0802  -2.1153   6.1586
 LVS  HB22  H  HCH2   0   0.254   4.0225  -3.8358   5.8360
 LVS  HG2   H  HCH1   0   0.236   2.5162  -3.4467   7.5363
 LVS  HD31  H  HCH3   0   0.238   0.3862  -4.2543   6.7006
 LVS  HD32  H  HCH3   0   0.232   1.6732  -4.9946   5.7502
 LVS  HD33  H  HCH3   0   0.208   0.7145  -3.6754   5.0800
 LVS  HD41  H  HCH3   0   0.220   1.0465  -1.2607   6.0010
 LVS  HD42  H  HCH3   0   0.235   0.6860  -1.8595   7.6072
 LVS  HD43  H  HCH3   0   0.226   2.1920  -0.9949   7.3143
 LVS  HN3   H  HNH1   0   0.406   1.0865  -2.2218   3.0419
 LVS  HA3   H  HCH1   0   0.274   1.5465   0.5840   2.4590
 LVS  HCS   H  H      0   0.296  -0.6050  -0.1284   4.5463
 LVS  HB31  H  HCH2   0   0.244  -0.9549  -1.1473   2.1816
 LVS  HB32  H  HCH2   0   0.258  -0.8275   0.5231   1.6916
 LVS  HG3   H  HCH1   0   0.232  -0.6632  -0.7789  -0.2251
 LVS  HD51  H  HCH3   0   0.228   0.8560   1.1949  -0.1491
 LVS  HD52  H  HCH3   0   0.234   1.4514  -0.0703  -1.2237
 LVS  HD53  H  HCH3   0   0.230   2.1858   0.1530   0.3562
 LVS  HD61  H  HCH3   0   0.223   0.0634  -2.9556   0.7794
 LVS  HD62  H  HCH3   0   0.232   0.8843  -2.5435  -0.7202
 LVS  HD63  H  HCH3   0   0.234   1.7301  -2.3681   0.8078
 LVS  H1'1  H  HCH3   0   0.295   1.8543   2.9097   6.8638
 LVS  H1'2  H  HCH3   0   0.311   0.6212   2.7403   8.1390
 LVS  H1'3  H  HCH3   0   0.291   1.3588   1.2847   7.4139
 LVS  H2'   H  H      0   0.321   1.2874   2.2796   4.1611
 LVS  HC41  H  HCH2   0   0.283   6.3763  -5.0393  -1.5383
 LVS  HC42  H  HCH2   0   0.302   7.5635  -6.1952  -0.9620
 LVS  HC6   H  HCR6   0   0.295  10.0113  -5.7867  -1.3794
 LVS  H10   H  HCR6   0   0.290   7.0190  -3.2359  -3.0228
 LVS  HO5   H  HOH1   0   0.482  10.8883  -2.4028  -5.3418

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LVS  CB1  CG1   single    1.535  0.020  1.535
 LVS  CB1  CA1   single    1.541  0.020  1.541
 LVS  CB1  HB11  single    0.970  0.020  1.090
 LVS  CB1  HB12  single    0.970  0.020  1.090
 LVS  CG1  CD1   single    1.525  0.020  1.525
 LVS  CG1  CD2   single    1.528  0.020  1.528
 LVS  CG1  HG1   single    0.970  0.020  1.090
 LVS  CD1  HD11  single    0.970  0.020  1.090
 LVS  CD1  HD12  single    0.970  0.020  1.090
 LVS  CD1  HD13  single    0.970  0.020  1.090
 LVS  CD2  HD21  single    0.970  0.020  1.090
 LVS  CD2  HD22  single    0.970  0.020  1.090
 LVS  CD2  HD23  single    0.970  0.020  1.090
 LVS  C1   O1    double    1.222  0.020  1.222
 LVS  C1   CA1   single    1.531  0.020  1.531
 LVS  C1   N2    single    1.340  0.020  1.340
 LVS  N1   CA1   single    1.441  0.020  1.441
 LVS  N1   C3    single    1.338  0.020  1.338
 LVS  N1   HN1   single    0.860  0.020  1.020
 LVS  CA1  HA1   single    0.970  0.020  1.090
 LVS  N2   CA2   single    1.449  0.020  1.449
 LVS  N2   HN2   single    0.860  0.020  1.020
 LVS  CA2  CB2   single    1.531  0.020  1.531
 LVS  CA2  C2    single    1.529  0.020  1.529
 LVS  CA2  HA2   single    0.970  0.020  1.090
 LVS  CB2  CG2   single    1.534  0.020  1.534
 LVS  CB2  HB21  single    0.970  0.020  1.090
 LVS  CB2  HB22  single    0.970  0.020  1.090
 LVS  CG2  CD3   single    1.526  0.020  1.526
 LVS  CG2  CD4   single    1.526  0.020  1.526
 LVS  CG2  HG2   single    0.970  0.020  1.090
 LVS  CD3  HD31  single    0.970  0.020  1.090
 LVS  CD3  HD32  single    0.970  0.020  1.090
 LVS  CD3  HD33  single    0.970  0.020  1.090
 LVS  CD4  HD41  single    0.970  0.020  1.090
 LVS  CD4  HD42  single    0.970  0.020  1.090
 LVS  CD4  HD43  single    0.970  0.020  1.090
 LVS  C2   O2    double    1.219  0.020  1.219
 LVS  C2   N3    single    1.344  0.020  1.344
 LVS  N3   CA3   single    1.451  0.020  1.451
 LVS  N3   HN3   single    0.860  0.020  1.020
 LVS  CA3  CS    single    1.503  0.020  1.503
 LVS  CA3  CB3   single    1.528  0.020  1.528
 LVS  CA3  HA3   single    0.970  0.020  1.090
 LVS  CS   C2'   double    1.324  0.020  1.324
 LVS  CS   HCS   single    0.930  0.020  1.080
 LVS  CB3  CG3   single    1.534  0.020  1.534
 LVS  CB3  HB31  single    0.970  0.020  1.090
 LVS  CB3  HB32  single    0.970  0.020  1.090
 LVS  CG3  CD5   single    1.525  0.020  1.525
 LVS  CG3  CD6   single    1.527  0.020  1.527
 LVS  CG3  HG3   single    0.970  0.020  1.090
 LVS  CD5  HD51  single    0.970  0.020  1.090
 LVS  CD5  HD52  single    0.970  0.020  1.090
 LVS  CD5  HD53  single    0.970  0.020  1.090
 LVS  CD6  HD61  single    0.970  0.020  1.090
 LVS  CD6  HD62  single    0.970  0.020  1.090
 LVS  CD6  HD63  single    0.970  0.020  1.090
 LVS  C1'  S     single    1.778  0.020  1.778
 LVS  C1'  H1'1  single    0.970  0.020  1.090
 LVS  C1'  H1'2  single    0.970  0.020  1.090
 LVS  C1'  H1'3  single    0.970  0.020  1.090
 LVS  S    O1'   double    1.463  0.020  1.463
 LVS  S    O2'   double    1.462  0.020  1.462
 LVS  S    C2'   single    1.759  0.020  1.759
 LVS  C2'  H2'   single    0.930  0.020  1.080
 LVS  C3   C4    single    1.522  0.020  1.522
 LVS  C3   O6    double    1.222  0.020  1.222
 LVS  C4   C5    single    1.501  0.020  1.501
 LVS  C4   HC41  single    0.970  0.020  1.090
 LVS  C4   HC42  single    0.970  0.020  1.090
 LVS  C5   C6    aromatic  1.384  0.020  1.384
 LVS  C5   C10   aromatic  1.390  0.020  1.390
 LVS  C6   C7    aromatic  1.385  0.020  1.385
 LVS  C6   HC6   single    0.930  0.020  1.080
 LVS  C7   C8    aromatic  1.403  0.020  1.403
 LVS  C7   N4    single    1.452  0.020  1.452
 LVS  C8   C9    aromatic  1.399  0.020  1.399
 LVS  C8   O5    single    1.327  0.020  1.327
 LVS  C9   C10   aromatic  1.384  0.020  1.384
 LVS  C9   I     single    2.102  0.020  2.102
 LVS  C10  H10   single    0.930  0.020  1.080
 LVS  N4   O3    double    1.206  0.020  1.206
 LVS  N4   O4    single    1.210  0.020  1.210
 LVS  O5   HO5   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LVS  HB12  CB1  HB11  105.05  3.000
 LVS  HB12  CB1  CA1   107.52  3.000
 LVS  HB11  CB1  CA1   106.54  3.000
 LVS  HB12  CB1  CG1   108.43  3.000
 LVS  HB11  CB1  CG1   108.11  3.000
 LVS  CA1   CB1  CG1   120.21  3.000
 LVS  HG1   CG1  CD2   106.38  3.000
 LVS  HG1   CG1  CD1   106.95  3.000
 LVS  CD2   CG1  CD1   110.60  3.000
 LVS  HG1   CG1  CB1   103.76  3.000
 LVS  CD2   CG1  CB1   114.07  3.000
 LVS  CD1   CG1  CB1   114.27  3.000
 LVS  HD13  CD1  HD12  108.01  3.000
 LVS  HD13  CD1  HD11  106.69  3.000
 LVS  HD12  CD1  HD11  107.67  3.000
 LVS  HD13  CD1  CG1   111.89  3.000
 LVS  HD12  CD1  CG1   112.10  3.000
 LVS  HD11  CD1  CG1   110.25  3.000
 LVS  HD23  CD2  HD22  107.52  3.000
 LVS  HD23  CD2  HD21  107.74  3.000
 LVS  HD22  CD2  HD21  107.05  3.000
 LVS  HD23  CD2  CG1   111.89  3.000
 LVS  HD22  CD2  CG1   110.29  3.000
 LVS  HD21  CD2  CG1   112.11  3.000
 LVS  N2    C1   CA1   114.67  3.000
 LVS  N2    C1   O1    123.36  3.000
 LVS  CA1   C1   O1    121.94  3.000
 LVS  HN1   N1   C3    119.79  3.000
 LVS  HN1   N1   CA1   116.82  3.000
 LVS  C3    N1   CA1   123.36  3.000
 LVS  HA1   CA1  N1    108.23  3.000
 LVS  HA1   CA1  C1    105.98  3.000
 LVS  N1    CA1  C1    107.62  3.000
 LVS  HA1   CA1  CB1   105.90  3.000
 LVS  N1    CA1  CB1   114.11  3.000
 LVS  C1    CA1  CB1   114.52  3.000
 LVS  HN2   N2   CA2   117.13  3.000
 LVS  HN2   N2   C1    119.07  3.000
 LVS  CA2   N2   C1    123.73  3.000
 LVS  HA2   CA2  C2    110.58  3.000
 LVS  HA2   CA2  CB2   109.44  3.000
 LVS  C2    CA2  CB2   112.94  3.000
 LVS  HA2   CA2  N2    107.23  3.000
 LVS  C2    CA2  N2    108.04  3.000
 LVS  CB2   CA2  N2    108.42  3.000
 LVS  HB22  CB2  HB21  106.33  3.000
 LVS  HB22  CB2  CG2   108.09  3.000
 LVS  HB21  CB2  CG2   109.30  3.000
 LVS  HB22  CB2  CA2   105.86  3.000
 LVS  HB21  CB2  CA2   109.00  3.000
 LVS  CG2   CB2  CA2   117.66  3.000
 LVS  HG2   CG2  CD4   106.54  3.000
 LVS  HG2   CG2  CD3   107.11  3.000
 LVS  CD4   CG2  CD3   111.13  3.000
 LVS  HG2   CG2  CB2   104.66  3.000
 LVS  CD4   CG2  CB2   114.04  3.000
 LVS  CD3   CG2  CB2   112.71  3.000
 LVS  HD33  CD3  HD32  107.65  3.000
 LVS  HD33  CD3  HD31  106.71  3.000
 LVS  HD32  CD3  HD31  107.76  3.000
 LVS  HD33  CD3  CG2   112.19  3.000
 LVS  HD32  CD3  CG2   111.70  3.000
 LVS  HD31  CD3  CG2   110.59  3.000
 LVS  HD43  CD4  HD42  107.58  3.000
 LVS  HD43  CD4  HD41  107.91  3.000
 LVS  HD42  CD4  HD41  106.93  3.000
 LVS  HD43  CD4  CG2   111.39  3.000
 LVS  HD42  CD4  CG2   110.37  3.000
 LVS  HD41  CD4  CG2   112.44  3.000
 LVS  N3    C2   O2    123.26  3.000
 LVS  N3    C2   CA2   115.73  3.000
 LVS  O2    C2   CA2   120.99  3.000
 LVS  HN3   N3   CA3   118.41  3.000
 LVS  HN3   N3   C2    119.12  3.000
 LVS  CA3   N3   C2    122.42  3.000
 LVS  HA3   CA3  CB3   109.46  3.000
 LVS  HA3   CA3  CS    109.08  3.000
 LVS  CB3   CA3  CS    109.55  3.000
 LVS  HA3   CA3  N3    108.27  3.000
 LVS  CB3   CA3  N3    111.79  3.000
 LVS  CS    CA3  N3    108.65  3.000
 LVS  HCS   CS   C2'   120.73  3.000
 LVS  HCS   CS   CA3   116.04  3.000
 LVS  C2'   CS   CA3   123.23  3.000
 LVS  HB32  CB3  HB31  105.77  3.000
 LVS  HB32  CB3  CG3   107.93  3.000
 LVS  HB31  CB3  CG3   109.64  3.000
 LVS  HB32  CB3  CA3   106.35  3.000
 LVS  HB31  CB3  CA3   109.21  3.000
 LVS  CG3   CB3  CA3   117.29  3.000
 LVS  HG3   CG3  CD6   106.61  3.000
 LVS  HG3   CG3  CD5   107.17  3.000
 LVS  CD6   CG3  CD5   111.15  3.000
 LVS  HG3   CG3  CB3   104.66  3.000
 LVS  CD6   CG3  CB3   114.28  3.000
 LVS  CD5   CG3  CB3   112.33  3.000
 LVS  HD53  CD5  HD52  107.13  3.000
 LVS  HD53  CD5  HD51  107.68  3.000
 LVS  HD52  CD5  HD51  107.78  3.000
 LVS  HD53  CD5  CG3   111.83  3.000
 LVS  HD52  CD5  CG3   110.63  3.000
 LVS  HD51  CD5  CG3   111.59  3.000
 LVS  HD63  CD6  HD62  107.11  3.000
 LVS  HD63  CD6  HD61  108.10  3.000
 LVS  HD62  CD6  HD61  107.23  3.000
 LVS  HD63  CD6  CG3   112.76  3.000
 LVS  HD62  CD6  CG3   110.02  3.000
 LVS  HD61  CD6  CG3   111.38  3.000
 LVS  H1'3  C1'  H1'2  110.21  3.000
 LVS  H1'3  C1'  H1'1  110.35  3.000
 LVS  H1'2  C1'  H1'1  109.85  3.000
 LVS  H1'3  C1'  S     109.34  3.000
 LVS  H1'2  C1'  S     107.50  3.000
 LVS  H1'1  C1'  S     109.55  3.000
 LVS  C2'   S    O2'   109.25  3.000
 LVS  C2'   S    O1'   108.00  3.000
 LVS  O2'   S    O1'   118.48  3.000
 LVS  C2'   S    C1'   103.31  3.000
 LVS  O2'   S    C1'   108.39  3.000
 LVS  O1'   S    C1'   108.35  3.000
 LVS  H2'   C2'  S     115.00  3.000
 LVS  H2'   C2'  CS    123.86  3.000
 LVS  S     C2'  CS    121.14  3.000
 LVS  O6    C3   C4    121.14  3.000
 LVS  O6    C3   N1    123.69  3.000
 LVS  C4    C3   N1    115.17  3.000
 LVS  HC42  C4   HC41  106.96  3.000
 LVS  HC42  C4   C5    110.05  3.000
 LVS  HC41  C4   C5    110.43  3.000
 LVS  HC42  C4   C3    107.38  3.000
 LVS  HC41  C4   C3    111.68  3.000
 LVS  C5    C4   C3    110.24  3.000
 LVS  C10   C5   C6    118.16  3.000
 LVS  C10   C5   C4    120.68  3.000
 LVS  C6    C5   C4    121.12  3.000
 LVS  HC6   C6   C7    119.59  3.000
 LVS  HC6   C6   C5    119.96  3.000
 LVS  C7    C6   C5    120.45  3.000
 LVS  N4    C7   C8    120.34  3.000
 LVS  N4    C7   C6    117.19  3.000
 LVS  C8    C7   C6    122.47  3.000
 LVS  O5    C8   C9    124.68  3.000
 LVS  O5    C8   C7    119.30  3.000
 LVS  C9    C8   C7    115.99  3.000
 LVS  I     C9   C10   118.44  3.000
 LVS  I     C9   C8    119.91  3.000
 LVS  C10   C9   C8    121.65  3.000
 LVS  H10   C10  C9    119.59  3.000
 LVS  H10   C10  C5    119.14  3.000
 LVS  C9    C10  C5    121.26  3.000
 LVS  O4    N4   O3    124.24  3.000
 LVS  O4    N4   C7    117.32  3.000
 LVS  O3    N4   C7    118.43  3.000
 LVS  HO5   O5   C8    112.07  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LVS  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 LVS  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 LVS  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 LVS  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 LVS  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 LVS  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 LVS  CONST_07  C7    C6   C5   C4    180.00   0.0  0
 LVS  CONST_08  C9    C10  C5   C4    180.00   0.0  0
 LVS  CONST_09  N4    C7   C6   C5    180.00   0.0  0
 LVS  CONST_10  I     C9   C10  C5    180.00   0.0  0
 LVS  CONST_11  O5    C8   C7   C6    180.00   0.0  0
 LVS  CONST_12  I     C9   C8   C7    180.00   0.0  0
 LVS  CONST_13  N4    C7   C8   C9    180.00   0.0  0
 LVS  CONST_14  O5    C8   C9   C10   180.00   0.0  0
 LVS  CONST_15  H10   C10  C5   C6    180.00   0.0  0
 LVS  CONST_16  HC6   C6   C7   C8    180.00   0.0  0
 LVS  CONST_21  CA2   N2   C1   O1      0.00   0.0  0
 LVS  CONST_22  CA2   N2   C1   CA1   180.00   0.0  0
 LVS  CONST_23  C4    C3   N1   CA1   180.00   0.0  0
 LVS  CONST_24  O6    C3   N1   CA1     0.00   0.0  0
 LVS  CONST_25  CA3   N3   C2   CA2   180.00   0.0  0
 LVS  CONST_26  CA3   N3   C2   O2      0.00   0.0  0
 LVS  CONST_27  HN2   N2   C1   O1    180.00   0.0  0
 LVS  CONST_28  HN3   N3   C2   CA2     0.00   0.0  0
 LVS  CONST_29  HN1   N1   C3   C4      0.00   0.0  0
 LVS  Var_01    C6    C5   C4   C3     81.05  30.0  2
 LVS  Var_02    C5    C4   C3   N1    125.50  30.0  3
 LVS  Var_03    S     C2'  CS   CA3  -179.83   0.0  2
 LVS  Var_04    CA1   CB1  CG1  CD1    58.25  30.0  2
 LVS  Var_05    CD3   CG2  CB2  CA2    50.21  30.0  3
 LVS  Var_06    CD5   CG3  CB3  CA3   -53.84  30.0  3
 LVS  Var_07    C1'   S    C2'  CS    114.10  30.0  2
 LVS  Var_08    HD11  CD1  CG1  CB1   170.63  30.0  3
 LVS  Var_09    HD21  CD2  CG1  CB1    76.00  30.0  3
 LVS  Var_10    HD31  CD3  CG2  CB2   169.49  30.0  3
 LVS  Var_11    HD41  CD4  CG2  CB2    69.44  30.0  3
 LVS  Var_12    HD51  CD5  CG3  CB3   -51.82  30.0  3
 LVS  Var_13    HD61  CD6  CG3  CB3    49.19  30.0  3
 LVS  Var_14    H1'1  C1'  S    O1'   -56.52  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LVS  chir_01  CA1  CB1  C1   N1   negativ
 LVS  chir_02  CA2  N2   CB2  C2   negativ
 LVS  chir_03  CA3  N3   CS   CB3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LVS  plan-1  C4   0.020
 LVS  plan-1  C5   0.020
 LVS  plan-1  C6   0.020
 LVS  plan-1  C7   0.020
 LVS  plan-1  C8   0.020
 LVS  plan-1  C9   0.020
 LVS  plan-1  C10  0.020
 LVS  plan-1  N4   0.020
 LVS  plan-1  O5   0.020
 LVS  plan-1  I    0.020
 LVS  plan-1  HC6  0.020
 LVS  plan-1  H10  0.020
 LVS  plan-2  CA3  0.020
 LVS  plan-2  CS   0.020
 LVS  plan-2  S    0.020
 LVS  plan-2  C2'  0.020
 LVS  plan-2  HCS  0.020
 LVS  plan-2  H2'  0.020
 LVS  plan-3  C1   0.020
 LVS  plan-3  O1   0.020
 LVS  plan-3  CA1  0.020
 LVS  plan-3  N2   0.020
 LVS  plan-3  CA2  0.020
 LVS  plan-3  HN2  0.020
 LVS  plan-4  CA2  0.020
 LVS  plan-4  C2   0.020
 LVS  plan-4  O2   0.020
 LVS  plan-4  N3   0.020
 LVS  plan-4  CA3  0.020
 LVS  plan-4  HN3  0.020
 LVS  plan-5  N1   0.020
 LVS  plan-5  CA1  0.020
 LVS  plan-5  C3   0.020
 LVS  plan-5  C4   0.020
 LVS  plan-5  O6   0.020
 LVS  plan-5  HN1  0.020
 LVS  plan-6  C7   0.020
 LVS  plan-6  N4   0.020
 LVS  plan-6  O3   0.020
 LVS  plan-6  O4   0.020

