# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 17:06:03 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)amino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O
#
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
 OVZ  OVZ  '[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)amino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  79  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OVZ
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
 OVZ  C2   C  CH1   0  -0.252   -7.1459   -3.8800  -28.6211
 OVZ  C4   C  CH1   0  -0.046   -5.1517   -3.3127  -30.0752
 OVZ  O4   O  OH1   0  -0.667   -5.9472   -3.0328  -31.2039
 OVZ  C5   C  CH1   0   0.018   -4.7444   -4.7935  -30.1188
 OVZ  C6   C  CH2   0  -0.242   -3.3085   -5.0200  -29.7092
 OVZ  C7   C  CH2   0  -0.446   -7.4856   -4.1282  -27.1498
 OVZ  C8   C  CH2   0  -0.432   -7.7646   -2.8739  -26.3319
 OVZ  C9   C  CH2   0  -0.315   -8.1041   -3.1706  -24.8780
 OVZ  N10  N  NR5   0  -0.241   -9.2995   -3.9827  -24.7318
 OVZ  C14  C  CR15  0  -0.083   -9.3881   -5.2964  -24.4635
 OVZ  C    C  C     0   0.575   -2.1274   -1.5288  -28.5045
 OVZ  O    O  O     0  -0.432   -3.0934   -1.4642  -27.7781
 OVZ  N    N  NH2   0  -0.798   -0.3040   -0.3915  -29.8512
 OVZ  CA   C  CH1   0  -0.195   -1.6484   -0.3446  -29.3466
 OVZ  CB   C  CH2   0  -0.437   -2.6495   -0.1669  -30.4960
 OVZ  CG   C  CH1   0  -0.221   -2.4310    1.0837  -31.3480
 OVZ  CD1  C  CH3   0  -0.653   -3.4644    1.1080  -32.4698
 OVZ  CD2  C  CH3   0  -0.666   -2.5098    2.3590  -30.5164
 OVZ  C1   C  CH2   0  -0.191   -6.9216   -5.2115  -29.3512
 OVZ  C13  C  CR5   0   0.137  -10.7344   -5.5601  -24.5130
 OVZ  C17  C  CH2   0  -0.338  -11.1417   -9.2518  -24.2986
 OVZ  C18  C  CR6   0   0.084  -11.0089   -9.5165  -22.8185
 OVZ  C19  C  CR16  0  -0.281   -9.8853   -9.0900  -22.1131
 OVZ  C20  C  CR16  0  -0.242   -9.7519   -9.3674  -20.7598
 OVZ  C21  C  CR16  0  -0.271  -10.7395  -10.0796  -20.0893
 OVZ  C22  C  CR16  0  -0.242  -11.8628  -10.5073  -20.7834
 OVZ  C23  C  CR16  0  -0.311  -11.9956  -10.2225  -22.1370
 OVZ  C3   C  CH1   0   0.024   -5.9024   -2.9964  -28.7817
 OVZ  N11  N  N     0  -0.113  -10.4924   -3.4628  -24.9416
 OVZ  N12  N  N     0  -0.327  -11.3659   -4.4061  -24.8112
 OVZ  N16  N  NH1   0  -0.598  -10.6050   -7.9614  -24.6759
 OVZ  N3S  N  NC1   0  -0.828   -1.4109   -2.6925  -28.6682
 OVZ  O1S  O  OS    0  -0.629   -0.7097   -5.0319  -28.3159
 OVZ  O2S  O  OS    0  -0.608   -1.8863   -3.8467  -26.4431
 OVZ  O3   O  OH1   0  -0.670   -6.2944   -1.6350  -28.7865
 OVZ  O5   O  O2    0  -0.493   -5.5615   -5.5982  -29.3020
 OVZ  O6   O  OC2   0  -0.567   -3.1428   -4.5339  -28.3562
 OVZ  S    S  S     0   1.631   -1.7108   -4.1090  -27.8433
 OVZ  H1   H  HCH1  0   0.243   -7.9932   -3.3744  -29.0967
 OVZ  H2   H  HCH1  0   0.220   -4.2410   -2.6968  -30.1061
 OVZ  H3   H  HOH1  0   0.445   -6.3342   -2.1593  -31.0732
 OVZ  H4   H  HCH1  0   0.256   -4.8052   -5.1233  -31.1679
 OVZ  H5   H  HCH2  0   0.288   -3.0545   -6.0802  -29.7344
 OVZ  H6   H  HCH2  0   0.264   -2.6529   -4.4850  -30.4001
 OVZ  H7   H  HCH2  0   0.236   -8.3609   -4.7837  -27.1144
 OVZ  H8   H  HCH2  0   0.224   -6.6669   -4.6912  -26.6859
 OVZ  H9   H  HCH2  0   0.247   -6.8922   -2.2198  -26.3200
 OVZ  H10  H  HCH2  0   0.234   -8.5756   -2.2989  -26.7858
 OVZ  H11  H  HCH2  0   0.267   -7.2919   -3.7113  -24.3936
 OVZ  H12  H  HCH2  0   0.282   -8.2599   -2.2462  -24.3230
 OVZ  H13  H  HCR5  0   0.302   -8.5292   -5.9154  -24.2695
 OVZ  H14  H  HCH2  0   0.248  -11.6560   -6.9531  -23.2064
 OVZ  H15  H  HCH2  0   0.225  -12.4187   -6.8274  -24.7788
 OVZ  H17  H  HNH2  0   0.359   -0.1705   -1.0486  -30.6075
 OVZ  H19  H  HCH1  0   0.283   -1.7341    0.5130  -28.6731
 OVZ  H20  H  HCH2  0   0.232   -3.6614   -0.1325  -30.0810
 OVZ  H21  H  HCH2  0   0.239   -2.6060   -1.0531  -31.1404
 OVZ  H22  H  HCH1  0   0.226   -1.4363    1.0263  -31.7993
 OVZ  H23  H  HCH3  0   0.229   -3.3184    1.9697  -33.1226
 OVZ  H24  H  HCH3  0   0.226   -3.4063    0.2098  -33.0871
 OVZ  H25  H  HCH3  0   0.214   -4.4782    1.1673  -32.0660
 OVZ  H26  H  HCH3  0   0.231   -1.7097    2.4231  -29.7781
 OVZ  H27  H  HCH3  0   0.231   -2.4325    3.2421  -31.1528
 OVZ  H28  H  HCH3  0   0.215   -3.4626    2.4189  -29.9839
 OVZ  H29  H  HCH2  0   0.223   -7.2627   -5.1480  -30.3903
 OVZ  H30  H  HCH2  0   0.241   -7.4896   -6.0110  -28.8721
 OVZ  H31  H  HCH2  0   0.214  -12.1945   -9.3849  -24.5917
 OVZ  H32  H  HCH2  0   0.257  -10.5780  -10.0134  -24.8446
 OVZ  H33  H  HCR6  0   0.248   -9.1178   -8.5277  -22.6302
 OVZ  H34  H  HCR6  0   0.251   -8.8742   -9.0252  -20.2258
 OVZ  H35  H  HCR6  0   0.252  -10.6350  -10.2952  -19.0337
 OVZ  H36  H  HCR6  0   0.253  -12.6421  -11.0568  -20.2707
 OVZ  H37  H  HCR6  0   0.246  -12.8808  -10.5532  -22.6686
 OVZ  H38  H  HCH1  0   0.233   -5.2231   -3.1878  -27.9446
 OVZ  H39  H  HNH1  0   0.356  -10.4683   -7.9349  -25.6780
 OVZ  H41  H  HNC1  0   0.439   -0.5807   -2.6926  -29.2502
 OVZ  H42  H  HOH1  0   0.448   -5.5334   -1.1062  -28.5231
 OVZ  C15  C  CH2   0  -0.328  -11.4417   -6.8495  -24.2744
 OVZ  H16  H  HNH2  0   0.369    0.3962   -0.5392  -29.1384

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
 OVZ  CD1  CG   single    1.525  0.020  1.525
 OVZ  O4   C4   single    1.409  0.020  1.409
 OVZ  CG   CB   single    1.529  0.020  1.529
 OVZ  CG   CD2  single    1.524  0.020  1.524
 OVZ  C4   C5   single    1.536  0.020  1.536
 OVZ  C4   C3   single    1.529  0.020  1.529
 OVZ  C5   C6   single    1.510  0.020  1.510
 OVZ  C5   O5   single    1.408  0.020  1.408
 OVZ  CB   CA   single    1.535  0.020  1.535
 OVZ  C1   O5   single    1.415  0.020  1.415
 OVZ  C1   C2   single    1.535  0.020  1.535
 OVZ  C6   O6   single    1.447  0.020  1.447
 OVZ  O3   C3   single    1.417  0.020  1.417
 OVZ  C2   C3   single    1.534  0.020  1.534
 OVZ  C2   C7   single    1.530  0.020  1.530
 OVZ  N    CA   single    1.437  0.020  1.437
 OVZ  CA   C    single    1.530  0.020  1.530
 OVZ  O6   S    single    1.579  0.020  1.579
 OVZ  C    N3S  single    1.376  0.020  1.376
 OVZ  C    O    double    1.210  0.020  1.210
 OVZ  C7   C8   single    1.523  0.020  1.523
 OVZ  N3S  S    single    1.666  0.020  1.666
 OVZ  C8   C9   single    1.522  0.020  1.522
 OVZ  O1S  S    double    1.441  0.020  1.441
 OVZ  S    O2S  double    1.435  0.020  1.435
 OVZ  C9   N10  single    1.453  0.020  1.453
 OVZ  N11  N10  aromatic  1.318  0.020  1.318
 OVZ  N11  N12  aromatic  1.292  0.020  1.292
 OVZ  N10  C14  aromatic  1.344  0.020  1.344
 OVZ  N12  C13  aromatic  1.349  0.020  1.349
 OVZ  C14  C13  aromatic  1.373  0.020  1.373
 OVZ  C13  C15  single    1.490  0.020  1.490
 OVZ  N16  C15  single    1.448  0.020  1.448
 OVZ  N16  C17  single    1.448  0.020  1.448
 OVZ  C17  C18  single    1.509  0.020  1.509
 OVZ  C18  C19  aromatic  1.394  0.020  1.394
 OVZ  C18  C23  aromatic  1.392  0.020  1.392
 OVZ  C19  C20  aromatic  1.388  0.020  1.388
 OVZ  C23  C22  aromatic  1.390  0.020  1.390
 OVZ  C20  C21  aromatic  1.390  0.020  1.390
 OVZ  C22  C21  aromatic  1.388  0.020  1.388
 OVZ  C2   H1   single    0.970  0.020  1.090
 OVZ  C4   H2   single    0.970  0.020  1.090
 OVZ  O4   H3   single    0.850  0.020  0.980
 OVZ  C5   H4   single    0.970  0.020  1.090
 OVZ  C6   H5   single    0.970  0.020  1.090
 OVZ  C6   H6   single    0.970  0.020  1.090
 OVZ  C7   H7   single    0.970  0.020  1.090
 OVZ  C7   H8   single    0.970  0.020  1.090
 OVZ  C8   H9   single    0.970  0.020  1.090
 OVZ  C8   H10  single    0.970  0.020  1.090
 OVZ  C9   H11  single    0.970  0.020  1.090
 OVZ  C9   H12  single    0.970  0.020  1.090
 OVZ  C14  H13  single    0.930  0.020  1.080
 OVZ  C15  H14  single    0.970  0.020  1.090
 OVZ  C15  H15  single    0.970  0.020  1.090
 OVZ  N    H16  single    0.890  0.020  1.040
 OVZ  N    H17  single    0.890  0.020  1.040
 OVZ  CA   H19  single    0.970  0.020  1.090
 OVZ  CB   H20  single    0.970  0.020  1.090
 OVZ  CB   H21  single    0.970  0.020  1.090
 OVZ  CG   H22  single    0.970  0.020  1.090
 OVZ  CD1  H23  single    0.970  0.020  1.090
 OVZ  CD1  H24  single    0.970  0.020  1.090
 OVZ  CD1  H25  single    0.970  0.020  1.090
 OVZ  CD2  H26  single    0.970  0.020  1.090
 OVZ  CD2  H27  single    0.970  0.020  1.090
 OVZ  CD2  H28  single    0.970  0.020  1.090
 OVZ  C1   H29  single    0.970  0.020  1.090
 OVZ  C1   H30  single    0.970  0.020  1.090
 OVZ  C17  H31  single    0.970  0.020  1.090
 OVZ  C17  H32  single    0.970  0.020  1.090
 OVZ  C19  H33  single    0.930  0.020  1.080
 OVZ  C20  H34  single    0.930  0.020  1.080
 OVZ  C21  H35  single    0.930  0.020  1.080
 OVZ  C22  H36  single    0.930  0.020  1.080
 OVZ  C23  H37  single    0.930  0.020  1.080
 OVZ  C3   H38  single    0.970  0.020  1.090
 OVZ  N16  H39  single    0.890  0.020  1.040
 OVZ  N3S  H41  single    0.860  0.020  1.020
 OVZ  O3   H42  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
 OVZ  H1   C2   C3   108.40  3.000
 OVZ  H1   C2   C1   107.87  3.000
 OVZ  C3   C2   C1   109.35  3.000
 OVZ  H1   C2   C7   108.70  3.000
 OVZ  C3   C2   C7   111.97  3.000
 OVZ  C1   C2   C7   110.43  3.000
 OVZ  H2   C4   C3   108.34  3.000
 OVZ  H2   C4   C5   108.62  3.000
 OVZ  C3   C4   C5   110.71  3.000
 OVZ  H2   C4   O4   109.49  3.000
 OVZ  C3   C4   O4   111.07  3.000
 OVZ  C5   C4   O4   108.56  3.000
 OVZ  H3   O4   C4   107.33  3.000
 OVZ  H4   C5   O5   110.45  3.000
 OVZ  H4   C5   C6   105.42  3.000
 OVZ  O5   C5   C6   107.98  3.000
 OVZ  H4   C5   C4   107.52  3.000
 OVZ  O5   C5   C4   112.37  3.000
 OVZ  C6   C5   C4   112.89  3.000
 OVZ  H6   C6   H5   108.77  3.000
 OVZ  H6   C6   O6   110.98  3.000
 OVZ  H5   C6   O6   108.75  3.000
 OVZ  H6   C6   C5   109.00  3.000
 OVZ  H5   C6   C5   111.17  3.000
 OVZ  O6   C6   C5   108.18  3.000
 OVZ  H8   C7   H7   106.03  3.000
 OVZ  H8   C7   C8   109.41  3.000
 OVZ  H7   C7   C8   109.23  3.000
 OVZ  H8   C7   C2   108.92  3.000
 OVZ  H7   C7   C2   107.81  3.000
 OVZ  C8   C7   C2   115.05  3.000
 OVZ  H10  C8   H9   106.42  3.000
 OVZ  H10  C8   C9   109.49  3.000
 OVZ  H9   C8   C9   106.56  3.000
 OVZ  H10  C8   C7   110.25  3.000
 OVZ  H9   C8   C7   110.69  3.000
 OVZ  C9   C8   C7   113.16  3.000
 OVZ  H12  C9   H11  107.53  3.000
 OVZ  H12  C9   N10  107.79  3.000
 OVZ  H11  C9   N10  106.94  3.000
 OVZ  H12  C9   C8   110.68  3.000
 OVZ  H11  C9   C8   110.80  3.000
 OVZ  N10  C9   C8   112.87  3.000
 OVZ  N11  N10  C14  110.96  3.000
 OVZ  C14  N10  C9   128.38  3.000
 OVZ  N11  N10  C9   120.55  3.000
 OVZ  H13  C14  C13  132.74  3.000
 OVZ  H13  C14  N10  123.07  3.000
 OVZ  C13  C14  N10  104.19  3.000
 OVZ  N3S  C    CA   115.21  3.000
 OVZ  N3S  C    O    122.14  3.000
 OVZ  CA   C    O    122.61  3.000
 OVZ  H17  N    H16  109.96  3.000
 OVZ  H17  N    CA   114.05  3.000
 OVZ  H16  N    CA   113.93  3.000
 OVZ  H19  CA   CB   108.62  3.000
 OVZ  H19  CA   N    108.37  3.000
 OVZ  CB   CA   N    110.56  3.000
 OVZ  H19  CA   C    104.09  3.000
 OVZ  N    CA   C    117.45  3.000
 OVZ  CB   CA   C    107.31  3.000
 OVZ  H21  CB   H20  106.56  3.000
 OVZ  H21  CB   CG   109.14  3.000
 OVZ  H20  CB   CG   108.53  3.000
 OVZ  H21  CB   CA   108.70  3.000
 OVZ  H20  CB   CA   108.83  3.000
 OVZ  CG   CB   CA   114.76  3.000
 OVZ  H22  CG   CD2  108.42  3.000
 OVZ  H22  CG   CD1  108.27  3.000
 OVZ  CD2  CG   CD1  110.66  3.000
 OVZ  H22  CG   CB   108.48  3.000
 OVZ  CD2  CG   CB   111.90  3.000
 OVZ  CD1  CG   CB   109.02  3.000
 OVZ  H25  CD1  H24  107.64  3.000
 OVZ  H25  CD1  H23  107.60  3.000
 OVZ  H24  CD1  H23  107.73  3.000
 OVZ  H25  CD1  CG   110.94  3.000
 OVZ  H24  CD1  CG   111.52  3.000
 OVZ  H23  CD1  CG   111.22  3.000
 OVZ  H28  CD2  H27  107.55  3.000
 OVZ  H28  CD2  H26  107.85  3.000
 OVZ  H27  CD2  H26  107.17  3.000
 OVZ  H28  CD2  CG   110.89  3.000
 OVZ  H27  CD2  CG   110.80  3.000
 OVZ  H26  CD2  CG   112.37  3.000
 OVZ  H30  C1   H29  107.27  3.000
 OVZ  H30  C1   O5   106.55  3.000
 OVZ  H29  C1   O5   110.37  3.000
 OVZ  H30  C1   C2   110.52  3.000
 OVZ  H29  C1   C2   110.82  3.000
 OVZ  O5   C1   C2   111.16  3.000
 OVZ  N12  C13  C15  123.61  3.000
 OVZ  C15  C13  C14  128.76  3.000
 OVZ  N12  C13  C14  107.62  3.000
 OVZ  H32  C17  H31  106.01  3.000
 OVZ  H32  C17  N16  107.43  3.000
 OVZ  H31  C17  N16  113.14  3.000
 OVZ  H32  C17  C18  108.79  3.000
 OVZ  H31  C17  C18  108.90  3.000
 OVZ  N16  C17  C18  112.29  3.000
 OVZ  C23  C18  C19  118.63  3.000
 OVZ  C23  C18  C17  120.45  3.000
 OVZ  C19  C18  C17  120.91  3.000
 OVZ  H33  C19  C20  120.09  3.000
 OVZ  H33  C19  C18  119.25  3.000
 OVZ  C20  C19  C18  120.66  3.000
 OVZ  H34  C20  C21  120.00  3.000
 OVZ  H34  C20  C19  119.71  3.000
 OVZ  C21  C20  C19  120.30  3.000
 OVZ  H35  C21  C22  120.29  3.000
 OVZ  H35  C21  C20  120.26  3.000
 OVZ  C22  C21  C20  119.45  3.000
 OVZ  H36  C22  C23  119.77  3.000
 OVZ  H36  C22  C21  120.14  3.000
 OVZ  C23  C22  C21  120.08  3.000
 OVZ  H37  C23  C22  119.55  3.000
 OVZ  H37  C23  C18  119.57  3.000
 OVZ  C22  C23  C18  120.88  3.000
 OVZ  H38  C3   O3   110.01  3.000
 OVZ  H38  C3   C4   107.82  3.000
 OVZ  O3   C3   C4   109.38  3.000
 OVZ  H38  C3   C2   108.80  3.000
 OVZ  O3   C3   C2   109.24  3.000
 OVZ  C4   C3   C2   111.57  3.000
 OVZ  N12  N11  N10  107.92  3.000
 OVZ  N11  N12  C13  109.29  3.000
 OVZ  H39  N16  C17  109.37  3.000
 OVZ  H39  N16  C15  109.43  3.000
 OVZ  C17  N16  C15  113.45  3.000
 OVZ  H41  N3S  S    115.56  3.000
 OVZ  H41  N3S  C    119.64  3.000
 OVZ  S    N3S  C    124.49  3.000
 OVZ  H42  O3   C3   107.94  3.000
 OVZ  C1   O5   C5   112.43  3.000
 OVZ  S    O6   C6   119.86  3.000
 OVZ  O6   S    O2S  104.78  3.000
 OVZ  O2S  S    O1S  121.46  3.000
 OVZ  O6   S    O1S  110.55  3.000
 OVZ  O2S  S    N3S  110.46  3.000
 OVZ  O1S  S    N3S  104.89  3.000
 OVZ  O6   S    N3S  103.36  3.000
 OVZ  H15  C15  H14  106.00  3.000
 OVZ  H15  C15  N16  113.67  3.000
 OVZ  H14  C15  N16  108.12  3.000
 OVZ  H15  C15  C13  109.33  3.000
 OVZ  H14  C15  C13  109.34  3.000
 OVZ  N16  C15  C13  110.22  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
 OVZ  CONST_01  C13  N12  N11  N10     0.00   0.0  0
 OVZ  CONST_02  N12  C13  C14  N10     0.00   0.0  0
 OVZ  CONST_03  N12  N11  N10  C14     0.00   0.0  0
 OVZ  CONST_04  N11  N12  C13  C14     0.00   0.0  0
 OVZ  CONST_05  N11  N10  C14  C13     0.00   0.0  0
 OVZ  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 OVZ  CONST_07  C21  C22  C23  C18     0.00   0.0  0
 OVZ  CONST_08  C22  C23  C18  C19     0.00   0.0  0
 OVZ  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 OVZ  CONST_10  C23  C18  C19  C20     0.00   0.0  0
 OVZ  CONST_11  C23  C22  C21  C20     0.00   0.0  0
 OVZ  CONST_12  N12  N11  N10  C9    180.00   0.0  0
 OVZ  CONST_13  C13  C14  N10  C9    180.00   0.0  0
 OVZ  CONST_14  C15  C13  C14  N10   180.00   0.0  0
 OVZ  CONST_15  N11  N12  C13  C15   180.00   0.0  0
 OVZ  CONST_16  C20  C19  C18  C17   180.00   0.0  0
 OVZ  CONST_17  C22  C23  C18  C17   180.00   0.0  0
 OVZ  CONST_18  H34  C20  C19  C18   180.00   0.0  0
 OVZ  CONST_19  H36  C22  C23  C18   180.00   0.0  0
 OVZ  CONST_20  H37  C23  C18  C19   180.00   0.0  0
 OVZ  CONST_21  H35  C21  C20  C19   180.00   0.0  0
 OVZ  CONST_22  H33  C19  C20  C21   180.00   0.0  0
 OVZ  CONST_23  H13  C14  N10  N11   180.00   0.0  0
 OVZ  CONST_24  S    N3S  C    O       0.00   0.0  0
 OVZ  CONST_25  S    N3S  C    CA    180.00   0.0  0
 OVZ  CONST_26  H41  N3S  C    O     180.00   0.0  0
 OVZ  Var_01    H29  C1   O5   C5     51.83  30.0  1
 OVZ  Var_02    N11  N10  C9   C8    -73.56  30.0  2
 OVZ  Var_03    N16  C15  C13  C14   -31.25  30.0  2
 OVZ  Var_04    N16  C17  C18  C19   -36.93  30.0  3
 OVZ  Var_05    C9   C8   C7   C2    179.71  30.0  3
 OVZ  Var_06    N10  C9   C8   C7    -61.17  30.0  3
 OVZ  Var_07    C18  C17  N16  C15   -73.77  30.0  3
 OVZ  Var_08    C17  N16  C15  C13   171.61  30.0  1
 OVZ  Var_09    N3S  S    O6   C6     71.22  30.0  3
 OVZ  Var_10    O6   S    N3S  C      65.17  30.0  3
 OVZ  Var_11    CD1  CG   CB   CA    178.28  30.0  2
 OVZ  Var_12    H23  CD1  CG   CB   -177.98  30.0  3
 OVZ  Var_13    H26  CD2  CG   CB     64.74  30.0  3
 OVZ  Var_14    H5   C6   O6   S      82.85  30.0  1

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
 OVZ  chir_01  C2  C1  C3  C7  positiv
 OVZ  chir_02  C4  O4  C3  C5  negativ
 OVZ  chir_03  C5  O5  C4  C6  negativ
 OVZ  chir_04  CA  N   CB  C   negativ
 OVZ  chir_05  C3  C4  O3  C2  negativ

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
 OVZ  plan-1  C9   0.020
 OVZ  plan-1  N10  0.020
 OVZ  plan-1  C14  0.020
 OVZ  plan-1  C13  0.020
 OVZ  plan-1  N11  0.020
 OVZ  plan-1  N12  0.020
 OVZ  plan-1  H13  0.020
 OVZ  plan-1  C15  0.020
 OVZ  plan-2  C17  0.020
 OVZ  plan-2  C18  0.020
 OVZ  plan-2  C19  0.020
 OVZ  plan-2  C20  0.020
 OVZ  plan-2  C21  0.020
 OVZ  plan-2  C22  0.020
 OVZ  plan-2  C23  0.020
 OVZ  plan-2  H33  0.020
 OVZ  plan-2  H34  0.020
 OVZ  plan-2  H35  0.020
 OVZ  plan-2  H36  0.020
 OVZ  plan-2  H37  0.020
 OVZ  plan-3  C    0.020
 OVZ  plan-3  O    0.020
 OVZ  plan-3  CA   0.020
 OVZ  plan-3  N3S  0.020
 OVZ  plan-3  S    0.020
 OVZ  plan-3  H41  0.020

