# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 23:09:18 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1
#
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
 OVW  OVW  '[(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  85  38  .  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_OVW
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
 OVW  N    N  NH2   0  -0.801    0.2386    0.0443  -29.4151
 OVW  CA   C  CH1   0  -0.197   -1.0869    0.2427  -28.8968
 OVW  CB   C  CH2   0  -0.433   -2.0349    0.7205  -30.0039
 OVW  C    C  C     0   0.574   -1.7582   -0.9422  -28.2010
 OVW  O    O  O     0  -0.427   -2.7446   -0.8199  -27.5121
 OVW  CG   C  CH1   0  -0.223   -1.6067    2.0151  -30.6964
 OVW  CD1  C  CH3   0  -0.664   -1.4959    3.1759  -29.7142
 OVW  CD2  C  CH3   0  -0.652   -2.5979    2.3427  -31.8092
 OVW  C1   C  CH2   0  -0.169   -6.2293   -4.4562  -28.6245
 OVW  C13  C  CR5   0   0.166  -10.3765   -5.3619  -24.4037
 OVW  C14  C  CR15  0  -0.091   -9.3984   -4.4143  -24.2238
 OVW  C15  C  CH2   0  -0.494  -10.5283   -6.7127  -23.7905
 OVW  C16  C  CH2   0  -0.434   -9.5368   -6.9852  -22.6664
 OVW  C17  C  CH2   0  -0.411   -9.7386   -8.3565  -22.0351
 OVW  C18  C  CH2   0  -0.410   -8.7482   -8.6502  -20.9157
 OVW  C19  C  CH2   0  -0.417   -8.9592  -10.0144  -20.2701
 OVW  C2   C  CH1   0  -0.288   -6.8276   -3.0817  -28.3308
 OVW  C20  C  CH2   0  -0.418   -7.9536  -10.3055  -19.1620
 OVW  C21  C  CH2   0  -0.425   -8.1728  -11.6340  -18.4430
 OVW  C22  C  CH3   0  -0.667   -7.9884  -12.8578  -19.3317
 OVW  C3   C  CH1   0   0.016   -5.7296   -2.0490  -28.5453
 OVW  C4   C  CH1   0   0.005   -5.1164   -2.1882  -29.9469
 OVW  C5   C  CH1   0  -0.044   -4.7051   -3.6231  -30.2794
 OVW  C6   C  CH2   0  -0.227   -3.3026   -3.9876  -29.8242
 OVW  C9   C  CH2   0  -0.316   -9.0848   -2.1347  -25.2578
 OVW  N10  N  NR5   0  -0.252   -9.7669   -3.3960  -25.0214
 OVW  N11  N  N     0  -0.111  -10.8849   -3.6799  -25.6567
 OVW  N12  N  N     0  -0.329  -11.2627   -4.8593  -25.2920
 OVW  N3S  N  NC1   0  -0.831   -1.1801   -2.1678  -28.4457
 OVW  O1S  O  OS    0  -0.630   -0.8079   -4.6018  -28.3175
 OVW  O2S  O  OS    0  -0.608   -1.9166   -3.4667  -26.3758
 OVW  O3   O  OH1   0  -0.662   -6.2519   -0.7410  -28.4057
 OVW  O4   O  OH1   0  -0.674   -6.0459   -1.7909  -30.9269
 OVW  O5   O  O2    0  -0.482   -5.6859   -4.5641  -29.9248
 OVW  O6   O  OC2   0  -0.571   -3.1514   -3.7710  -28.4021
 OVW  S    S  S     0   1.635   -1.7028   -3.6040  -27.7884
 OVW  H1   H  HNH2  0   0.369    0.9017   -0.2861  -28.7290
 OVW  H2   H  HNH2  0   0.360    0.2759   -0.5360  -30.2421
 OVW  H4   H  HCH1  0   0.283   -1.0375    1.0112  -28.1197
 OVW  H5   H  HCH2  0   0.238   -3.0334    0.8606  -29.5799
 OVW  H6   H  HCH2  0   0.237   -2.1240   -0.0747  -30.7542
 OVW  H7   H  HCH1  0   0.225   -0.6250    1.8539  -31.1506
 OVW  H8   H  HCH3  0   0.230   -0.7280    3.0059  -28.9584
 OVW  H9   H  HCH3  0   0.231   -1.2356    4.0993  -30.2336
 OVW  H10  H  HCH3  0   0.214   -2.4448    3.3433  -29.1981
 OVW  H11  H  HCH3  0   0.228   -2.3057    3.2498  -32.3404
 OVW  H12  H  HCH3  0   0.226   -2.6613    1.5356  -32.5414
 OVW  H13  H  HCH3  0   0.214   -3.6010    2.5038  -31.4065
 OVW  H14  H  HCH2  0   0.246   -7.0121   -5.2141  -28.5660
 OVW  H15  H  HCH2  0   0.207   -5.4860   -4.7054  -27.8562
 OVW  H16  H  HCR5  0   0.302   -8.5123   -4.3830  -23.6131
 OVW  H17  H  HCH2  0   0.242  -11.5494   -6.8183  -23.4122
 OVW  H18  H  HCH2  0   0.244  -10.4176   -7.4775  -24.5660
 OVW  H19  H  HCH2  0   0.220   -8.5136   -6.9110  -23.0489
 OVW  H20  H  HCH2  0   0.221   -9.6339   -6.2128  -21.8966
 OVW  H21  H  HCH2  0   0.211  -10.7601   -8.4282  -21.6455
 OVW  H22  H  HCH2  0   0.211   -9.6537   -9.1291  -22.8072
 OVW  H23  H  HCH2  0   0.208   -7.7273   -8.5901  -21.3095
 OVW  H24  H  HCH2  0   0.208   -8.8233   -7.8698  -20.1503
 OVW  H25  H  HCH2  0   0.205   -9.9750  -10.0689  -19.8617
 OVW  H26  H  HCH2  0   0.213   -8.9021  -10.7870  -21.0432
 OVW  H27  H  HCH1  0   0.235   -7.6401   -2.9080  -29.0461
 OVW  H28  H  HCH2  0   0.205   -6.9404  -10.2844  -19.5797
 OVW  H29  H  HCH2  0   0.215   -7.9941   -9.4947  -18.4277
 OVW  H30  H  HCH2  0   0.209   -9.1756  -11.6467  -18.0039
 OVW  H31  H  HCH2  0   0.219   -7.4754  -11.6973  -17.6032
 OVW  H32  H  HCH3  0   0.227   -8.0685  -13.7801  -18.7547
 OVW  H33  H  HCH3  0   0.220   -8.7348  -12.9070  -20.1254
 OVW  H34  H  HCH3  0   0.214   -7.0049  -12.8522  -19.8066
 OVW  H35  H  HCH1  0   0.231   -4.9523   -2.2239  -27.7954
 OVW  H36  H  HCH1  0   0.210   -4.2171   -1.5522  -29.9960
 OVW  H37  H  HCH1  0   0.281   -4.6266   -3.6859  -31.3710
 OVW  H38  H  HCH2  0   0.287   -3.0909   -5.0335  -30.0474
 OVW  H39  H  HCH2  0   0.258   -2.5954   -3.3617  -30.3748
 OVW  H40  H  HCH2  0   0.232   -7.8264   -4.0802  -26.7262
 OVW  H41  H  HCH2  0   0.226   -6.5936   -2.9694  -26.1823
 OVW  H42  H  HCH2  0   0.253   -8.0786   -1.0380  -26.7609
 OVW  H43  H  HCH2  0   0.234   -9.2818   -2.1387  -27.3940
 OVW  H44  H  HCH2  0   0.265   -8.3125   -2.0440  -24.4944
 OVW  H45  H  HCH2  0   0.281   -9.8023   -1.3302  -25.0971
 OVW  H46  H  HNC1  0   0.439   -0.3334   -2.2191  -29.0007
 OVW  H47  H  HOH1  0   0.451   -5.5235   -0.1422  -28.2090
 OVW  H48  H  HOH1  0   0.446   -6.4679   -0.9840  -30.6079
 OVW  C7   C  CH2   0  -0.433   -7.4031   -3.0867  -26.9114
 OVW  C8   C  CH2   0  -0.436   -8.4839   -2.0432  -26.6527

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
 OVW  CD2  CG   single    1.526  0.020  1.526
 OVW  O4   C4   single    1.408  0.020  1.408
 OVW  C5   O5   single    1.405  0.020  1.405
 OVW  C5   C4   single    1.529  0.020  1.529
 OVW  C5   C6   single    1.519  0.020  1.519
 OVW  CG   CB   single    1.529  0.020  1.529
 OVW  CG   CD1  single    1.525  0.020  1.525
 OVW  O5   C1   single    1.413  0.020  1.413
 OVW  C4   C3   single    1.536  0.020  1.536
 OVW  CB   CA   single    1.534  0.020  1.534
 OVW  C6   O6   single    1.446  0.020  1.446
 OVW  C1   C2   single    1.528  0.020  1.528
 OVW  C3   O3   single    1.415  0.020  1.415
 OVW  C3   C2   single    1.523  0.020  1.523
 OVW  C2   C7   single    1.532  0.020  1.532
 OVW  N    CA   single    1.437  0.020  1.437
 OVW  CA   C    single    1.529  0.020  1.529
 OVW  O6   S    single    1.582  0.020  1.582
 OVW  C    N3S  single    1.377  0.020  1.377
 OVW  C    O    double    1.209  0.020  1.209
 OVW  N3S  S    single    1.664  0.020  1.664
 OVW  C7   C8   single    1.524  0.020  1.524
 OVW  C8   C9   single    1.522  0.020  1.522
 OVW  O1S  S    double    1.441  0.020  1.441
 OVW  S    O2S  double    1.435  0.020  1.435
 OVW  C9   N10  single    1.453  0.020  1.453
 OVW  N11  N10  aromatic  1.317  0.020  1.317
 OVW  N11  N12  aromatic  1.291  0.020  1.291
 OVW  N10  C14  aromatic  1.345  0.020  1.345
 OVW  N12  C13  aromatic  1.352  0.020  1.352
 OVW  C14  C13  aromatic  1.374  0.020  1.374
 OVW  C13  C15  single    1.491  0.020  1.491
 OVW  C15  C16  single    1.523  0.020  1.523
 OVW  C16  C17  single    1.523  0.020  1.523
 OVW  C17  C18  single    1.523  0.020  1.523
 OVW  C18  C19  single    1.524  0.020  1.524
 OVW  C22  C21  single    1.524  0.020  1.524
 OVW  C19  C20  single    1.524  0.020  1.524
 OVW  C20  C21  single    1.526  0.020  1.526
 OVW  N    H1   single    0.890  0.020  1.040
 OVW  N    H2   single    0.890  0.020  1.040
 OVW  CA   H4   single    0.970  0.020  1.090
 OVW  CB   H5   single    0.970  0.020  1.090
 OVW  CB   H6   single    0.970  0.020  1.090
 OVW  CG   H7   single    0.970  0.020  1.090
 OVW  CD1  H8   single    0.970  0.020  1.090
 OVW  CD1  H9   single    0.970  0.020  1.090
 OVW  CD1  H10  single    0.970  0.020  1.090
 OVW  CD2  H11  single    0.970  0.020  1.090
 OVW  CD2  H12  single    0.970  0.020  1.090
 OVW  CD2  H13  single    0.970  0.020  1.090
 OVW  C1   H14  single    0.970  0.020  1.090
 OVW  C1   H15  single    0.970  0.020  1.090
 OVW  C14  H16  single    0.930  0.020  1.080
 OVW  C15  H17  single    0.970  0.020  1.090
 OVW  C15  H18  single    0.970  0.020  1.090
 OVW  C16  H19  single    0.970  0.020  1.090
 OVW  C16  H20  single    0.970  0.020  1.090
 OVW  C17  H21  single    0.970  0.020  1.090
 OVW  C17  H22  single    0.970  0.020  1.090
 OVW  C18  H23  single    0.970  0.020  1.090
 OVW  C18  H24  single    0.970  0.020  1.090
 OVW  C19  H25  single    0.970  0.020  1.090
 OVW  C19  H26  single    0.970  0.020  1.090
 OVW  C2   H27  single    0.970  0.020  1.090
 OVW  C20  H28  single    0.970  0.020  1.090
 OVW  C20  H29  single    0.970  0.020  1.090
 OVW  C21  H30  single    0.970  0.020  1.090
 OVW  C21  H31  single    0.970  0.020  1.090
 OVW  C22  H32  single    0.970  0.020  1.090
 OVW  C22  H33  single    0.970  0.020  1.090
 OVW  C22  H34  single    0.970  0.020  1.090
 OVW  C3   H35  single    0.970  0.020  1.090
 OVW  C4   H36  single    0.970  0.020  1.090
 OVW  C5   H37  single    0.970  0.020  1.090
 OVW  C6   H38  single    0.970  0.020  1.090
 OVW  C6   H39  single    0.970  0.020  1.090
 OVW  C7   H40  single    0.970  0.020  1.090
 OVW  C7   H41  single    0.970  0.020  1.090
 OVW  C8   H42  single    0.970  0.020  1.090
 OVW  C8   H43  single    0.970  0.020  1.090
 OVW  C9   H44  single    0.970  0.020  1.090
 OVW  C9   H45  single    0.970  0.020  1.090
 OVW  N3S  H46  single    0.860  0.020  1.020
 OVW  O3   H47  single    0.850  0.020  0.980
 OVW  O4   H48  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
 OVW  H2   N    H1   110.11  3.000
 OVW  H2   N    CA   114.10  3.000
 OVW  H1   N    CA   113.95  3.000
 OVW  H4   CA   C    103.94  3.000
 OVW  H4   CA   CB   108.77  3.000
 OVW  C    CA   CB   107.36  3.000
 OVW  H4   CA   N    108.15  3.000
 OVW  C    CA   N    117.52  3.000
 OVW  CB   CA   N    110.66  3.000
 OVW  H6   CB   H5   106.49  3.000
 OVW  H6   CB   CG   109.07  3.000
 OVW  H5   CB   CG   108.82  3.000
 OVW  H6   CB   CA   108.55  3.000
 OVW  H5   CB   CA   108.93  3.000
 OVW  CG   CB   CA   114.67  3.000
 OVW  N3S  C    O    122.25  3.000
 OVW  O    C    CA   122.61  3.000
 OVW  N3S  C    CA   115.12  3.000
 OVW  H7   CG   CD2  108.17  3.000
 OVW  H7   CG   CD1  108.34  3.000
 OVW  CD2  CG   CD1  110.71  3.000
 OVW  H7   CG   CB   108.34  3.000
 OVW  CD1  CG   CB   111.91  3.000
 OVW  CD2  CG   CB   109.27  3.000
 OVW  H10  CD1  H9   107.60  3.000
 OVW  H10  CD1  H8   107.93  3.000
 OVW  H9   CD1  H8   107.09  3.000
 OVW  H10  CD1  CG   110.96  3.000
 OVW  H9   CD1  CG   110.80  3.000
 OVW  H8   CD1  CG   112.26  3.000
 OVW  H13  CD2  H12  107.63  3.000
 OVW  H13  CD2  H11  107.62  3.000
 OVW  H12  CD2  H11  107.68  3.000
 OVW  H13  CD2  CG   111.05  3.000
 OVW  H12  CD2  CG   111.61  3.000
 OVW  H11  CD2  CG   111.08  3.000
 OVW  H15  C1   H14  106.89  3.000
 OVW  H15  C1   O5   111.49  3.000
 OVW  H14  C1   O5   105.79  3.000
 OVW  H15  C1   C2   109.56  3.000
 OVW  H14  C1   C2   109.49  3.000
 OVW  O5   C1   C2   113.34  3.000
 OVW  N12  C13  C15  122.71  3.000
 OVW  C15  C13  C14  130.05  3.000
 OVW  N12  C13  C14  107.24  3.000
 OVW  H16  C14  N10  122.67  3.000
 OVW  H16  C14  C13  132.88  3.000
 OVW  N10  C14  C13  104.45  3.000
 OVW  H18  C15  H17  105.77  3.000
 OVW  H18  C15  C16  109.39  3.000
 OVW  H17  C15  C16  109.57  3.000
 OVW  H18  C15  C13  109.35  3.000
 OVW  H17  C15  C13  108.94  3.000
 OVW  C16  C15  C13  113.53  3.000
 OVW  H20  C16  H19  106.30  3.000
 OVW  H20  C16  C17  109.39  3.000
 OVW  H19  C16  C17  109.25  3.000
 OVW  H20  C16  C15  109.57  3.000
 OVW  H19  C16  C15  109.77  3.000
 OVW  C17  C16  C15  112.37  3.000
 OVW  H22  C17  H21  106.07  3.000
 OVW  H22  C17  C18  109.36  3.000
 OVW  H21  C17  C18  109.41  3.000
 OVW  H22  C17  C16  109.43  3.000
 OVW  H21  C17  C16  109.26  3.000
 OVW  C18  C17  C16  113.08  3.000
 OVW  H24  C18  H23  106.01  3.000
 OVW  H24  C18  C19  109.40  3.000
 OVW  H23  C18  C19  109.29  3.000
 OVW  H24  C18  C17  109.36  3.000
 OVW  H23  C18  C17  109.34  3.000
 OVW  C19  C18  C17  113.20  3.000
 OVW  H26  C19  H25  106.05  3.000
 OVW  H26  C19  C20  110.13  3.000
 OVW  H25  C19  C20  109.33  3.000
 OVW  H26  C19  C18  108.99  3.000
 OVW  H25  C19  C18  109.31  3.000
 OVW  C20  C19  C18  112.80  3.000
 OVW  H27  C2   C7   109.07  3.000
 OVW  H27  C2   C3   109.58  3.000
 OVW  C7   C2   C3   113.82  3.000
 OVW  H27  C2   C1   107.90  3.000
 OVW  C7   C2   C1   108.81  3.000
 OVW  C3   C2   C1   107.50  3.000
 OVW  H29  C20  H28  106.00  3.000
 OVW  H29  C20  C21  108.87  3.000
 OVW  H28  C20  C21  109.21  3.000
 OVW  H29  C20  C19  108.77  3.000
 OVW  H28  C20  C19  109.21  3.000
 OVW  C21  C20  C19  114.45  3.000
 OVW  H31  C21  H30  105.99  3.000
 OVW  H31  C21  C22  108.92  3.000
 OVW  H30  C21  C22  109.60  3.000
 OVW  H31  C21  C20  108.69  3.000
 OVW  H30  C21  C20  109.30  3.000
 OVW  C22  C21  C20  114.01  3.000
 OVW  H34  C22  H33  107.46  3.000
 OVW  H34  C22  H32  107.48  3.000
 OVW  H33  C22  H32  107.26  3.000
 OVW  H34  C22  C21  111.01  3.000
 OVW  H33  C22  C21  112.20  3.000
 OVW  H32  C22  C21  111.20  3.000
 OVW  H35  C3   O3   110.02  3.000
 OVW  H35  C3   C4   109.11  3.000
 OVW  O3   C3   C4   108.73  3.000
 OVW  H35  C3   C2   107.90  3.000
 OVW  O3   C3   C2   110.29  3.000
 OVW  C4   C3   C2   110.79  3.000
 OVW  H36  C4   O4   110.16  3.000
 OVW  H36  C4   C5   108.19  3.000
 OVW  O4   C4   C5   106.92  3.000
 OVW  H36  C4   C3   108.30  3.000
 OVW  C5   C4   C3   113.00  3.000
 OVW  O4   C4   C3   110.24  3.000
 OVW  H37  C5   O5   105.25  3.000
 OVW  H37  C5   C6   102.63  3.000
 OVW  O5   C5   C6   114.10  3.000
 OVW  H37  C5   C4   106.83  3.000
 OVW  C6   C5   C4   114.10  3.000
 OVW  O5   C5   C4   112.69  3.000
 OVW  H39  C6   H38  108.70  3.000
 OVW  H39  C6   O6   109.99  3.000
 OVW  H38  C6   O6   108.95  3.000
 OVW  H39  C6   C5   108.00  3.000
 OVW  H38  C6   C5   110.38  3.000
 OVW  O6   C6   C5   110.81  3.000
 OVW  H45  C9   H44  107.57  3.000
 OVW  H45  C9   N10  107.92  3.000
 OVW  H44  C9   N10  106.91  3.000
 OVW  H45  C9   C8   110.54  3.000
 OVW  H44  C9   C8   110.94  3.000
 OVW  N10  C9   C8   112.75  3.000
 OVW  N11  N10  C9   120.47  3.000
 OVW  N11  N10  C14  110.82  3.000
 OVW  C9   N10  C14  128.69  3.000
 OVW  N12  N11  N10  108.00  3.000
 OVW  N11  N12  C13  109.48  3.000
 OVW  H46  N3S  S    115.79  3.000
 OVW  H46  N3S  C    119.53  3.000
 OVW  S    N3S  C    124.49  3.000
 OVW  H47  O3   C3   108.40  3.000
 OVW  H48  O4   C4   107.14  3.000
 OVW  C5   O5   C1   116.72  3.000
 OVW  S    O6   C6   119.53  3.000
 OVW  O6   S    O2S  104.80  3.000
 OVW  O2S  S    O1S  121.34  3.000
 OVW  O6   S    O1S  110.67  3.000
 OVW  O2S  S    N3S  110.67  3.000
 OVW  O1S  S    N3S  104.93  3.000
 OVW  O6   S    N3S  103.04  3.000
 OVW  H41  C7   H40  105.66  3.000
 OVW  H41  C7   C8   109.73  3.000
 OVW  H40  C7   C8   108.55  3.000
 OVW  H41  C7   C2   109.80  3.000
 OVW  H40  C7   C2   107.75  3.000
 OVW  C8   C7   C2   114.92  3.000
 OVW  H43  C8   H42  106.54  3.000
 OVW  H43  C8   C9   109.15  3.000
 OVW  H42  C8   C9   107.07  3.000
 OVW  H43  C8   C7   110.03  3.000
 OVW  H42  C8   C7   110.56  3.000
 OVW  C9   C8   C7   113.23  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
 OVW  CONST_01  N10  N11  N12  C13     0.00   0.0  0
 OVW  CONST_02  N11  N10  C14  C13     0.00   0.0  0
 OVW  CONST_03  N12  N11  N10  C14     0.00   0.0  0
 OVW  CONST_04  N11  N12  C13  C14     0.00   0.0  0
 OVW  CONST_05  N12  C13  C14  N10     0.00   0.0  0
 OVW  CONST_06  C9   N10  C14  C13   180.00   0.0  0
 OVW  CONST_07  N11  N12  C13  C15   180.00   0.0  0
 OVW  CONST_08  N10  C14  C13  C15   180.00   0.0  0
 OVW  CONST_09  N12  N11  N10  C9    180.00   0.0  0
 OVW  CONST_10  H16  C14  N10  N11   180.00   0.0  0
 OVW  CONST_11  S    N3S  C    CA    180.00   0.0  0
 OVW  CONST_12  S    N3S  C    O       0.00   0.0  0
 OVW  CONST_13  H46  N3S  C    CA      0.00   0.0  0
 OVW  Var_01    H14  C1   O5   C5    175.97  30.0  1
 OVW  Var_02    C8   C9   N10  C14   109.41  30.0  2
 OVW  Var_03    C16  C15  C13  C14     8.82  30.0  2
 OVW  Var_04    C17  C16  C15  C13   178.50  30.0  3
 OVW  Var_05    C9   C8   C7   C2    176.67  30.0  3
 OVW  Var_06    N10  C9   C8   C7    -62.88  30.0  3
 OVW  Var_07    CD2  CG   CB   CA    177.57  30.0  2
 OVW  Var_08    O6   S    N3S  C      64.23  30.0  3
 OVW  Var_09    C18  C17  C16  C15   179.55  30.0  3
 OVW  Var_10    C19  C18  C17  C16   179.25  30.0  3
 OVW  Var_11    C20  C19  C18  C17   179.35  30.0  3
 OVW  Var_12    C21  C20  C19  C18   177.16  30.0  3
 OVW  Var_13    C22  C21  C20  C19    64.41  30.0  3
 OVW  Var_14    N3S  S    O6   C6     66.54  30.0  3
 OVW  Var_15    H11  CD2  CG   CB   -178.57  30.0  3
 OVW  Var_16    H8   CD1  CG   CB     62.99  30.0  3
 OVW  Var_17    H32  C22  C21  C20   174.99  30.0  3
 OVW  Var_18    H38  C6   O6   S      78.99  30.0  2

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
 OVW  chir_01  CA  CB  N   C   positiv
 OVW  chir_02  C2  C1  C3  C7  positiv
 OVW  chir_03  C3  O3  C2  C4  negativ
 OVW  chir_04  C4  O4  C5  C3  positiv
 OVW  chir_05  C5  O5  C6  C4  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
 OVW  plan-1  C13  0.020
 OVW  plan-1  C14  0.020
 OVW  plan-1  C15  0.020
 OVW  plan-1  C9   0.020
 OVW  plan-1  N10  0.020
 OVW  plan-1  N11  0.020
 OVW  plan-1  N12  0.020
 OVW  plan-1  H16  0.020
 OVW  plan-2  CA   0.020
 OVW  plan-2  C    0.020
 OVW  plan-2  O    0.020
 OVW  plan-2  N3S  0.020
 OVW  plan-2  S    0.020
 OVW  plan-2  H46  0.020

