# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 16:31:27 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[4-(trifluoromethyloxy)phenyl]-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(nn2)c3ccc(OC(F)(F)F)cc3)[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
 OVB  OVB  '[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  75  41  .  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_OVB
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
 OVB  C1   C  CH2   0  -0.177   -6.4181   -4.6081  -28.6178
 OVB  C2   C  CH1   0  -0.281   -7.1871   -3.2948  -28.5279
 OVB  C3   C  CH1   0   0.028   -6.2030   -2.1422  -28.7144
 OVB  C4   C  CH1   0   0.013   -5.3816   -2.3198  -29.9947
 OVB  C6   C  CH2   0  -0.225   -3.4441   -3.9088  -29.4399
 OVB  C7   C  CH2   0  -0.453   -7.9413   -3.2366  -27.1943
 OVB  C8   C  CH2   0  -0.434   -9.2481   -2.4532  -27.2510
 OVB  C9   C  CH2   0  -0.320   -9.9886   -2.4083  -25.9227
 OVB  C14  C  CR15  0  -0.082   -9.8108   -4.4768  -24.4986
 OVB  C16  C  CR16  0  -0.334   -9.3487   -6.9643  -22.7708
 OVB  C17  C  CR16  0  -0.278   -9.2074   -8.1025  -21.9945
 OVB  C18  C  CR6   0   0.301  -10.1113   -9.1392  -22.1498
 OVB  C19  C  CR16  0  -0.281  -11.1453   -9.0585  -23.0663
 OVB  C20  C  CR16  0  -0.288  -11.2769   -7.9146  -23.8360
 OVB  O3   O  OH1   0  -0.679   -6.8530   -0.8892  -28.8229
 OVB  N    N  NH2   0  -0.800    0.3253   -0.3404  -29.1272
 OVB  CA   C  CH1   0  -0.201   -1.0403    0.0421  -28.8907
 OVB  O    O  O     0  -0.419   -2.9654   -0.5827  -27.5812
 OVB  CB   C  CH2   0  -0.433   -1.7843    0.2554  -30.2164
 OVB  CG   C  CH1   0  -0.220   -1.1038    1.2309  -31.1775
 OVB  CD1  C  CH3   0  -0.666   -0.8702    2.5943  -30.5375
 OVB  CD2  C  CH3   0  -0.652   -1.9449    1.3624  -32.4435
 OVB  C13  C  CR5   0   0.164  -10.5292   -5.6512  -24.5163
 OVB  C15  C  CR6   0   0.070  -10.3849   -6.8507  -23.6974
 OVB  C22  C  CT    0   1.072  -10.5493  -10.4037  -20.2333
 OVB  C5   C  CH1   0  -0.053   -4.7859   -3.7255  -30.1277
 OVB  F23  F  F     0  -0.299  -10.1426   -9.4736  -19.3670
 OVB  F24  F  F     0  -0.277  -10.2669  -11.5941  -19.7284
 OVB  F25  F  F     0  -0.299  -11.8754  -10.2891  -20.3260
 OVB  N10  N  NR5   0  -0.252  -10.3760   -3.7299  -25.4572
 OVB  N11  N  N     0  -0.091  -11.3682   -4.3786  -26.0385
 OVB  N12  N  N     0  -0.319  -11.4712   -5.5325  -25.4792
 OVB  N3S  N  NC1   0  -0.831   -1.3968   -2.1817  -27.9210
 OVB  O1S  O  OS    0  -0.608   -2.6507   -3.0539  -25.8748
 OVB  O4   O  OH1   0  -0.677   -6.1859   -2.1191  -31.1351
 OVB  O5   O  O2    0  -0.481   -5.7101   -4.7416  -29.8336
 OVB  O6   O  OC2   0  -0.571   -3.5308   -3.5439  -28.0460
 OVB  S    S  S     0   1.639   -2.2063   -3.4320  -27.1859
 OVB  H1   H  HCH2  0   0.245   -7.1177   -5.4451  -28.5860
 OVB  H2   H  HCH2  0   0.209   -5.7540   -4.7154  -27.7501
 OVB  H3   H  HCH1  0   0.235   -7.9150   -3.2754  -29.3477
 OVB  H4   H  HCH1  0   0.231   -5.5130   -2.1336  -27.8640
 OVB  H5   H  HCH1  0   0.220   -4.5546   -1.5924  -29.9757
 OVB  H6   H  HCH2  0   0.285   -3.1221   -4.9477  -29.5265
 OVB  H7   H  HCH2  0   0.254   -2.7075   -3.2758  -29.9421
 OVB  H8   H  HCH2  0   0.237   -8.1633   -4.2626  -26.8820
 OVB  H9   H  HCH2  0   0.230   -7.2917   -2.8236  -26.4144
 OVB  H10  H  HCH2  0   0.245   -9.0696   -1.4194  -27.5492
 OVB  H11  H  HCH2  0   0.241   -9.9024   -2.8833  -28.0137
 OVB  H12  H  HCH2  0   0.272   -9.3717   -1.9628  -25.1432
 OVB  H13  H  HCH2  0   0.288  -10.8943   -1.8093  -26.0065
 OVB  H14  H  HCR5  0   0.312   -8.9837   -4.1253  -23.9056
 OVB  H15  H  HCR6  0   0.260   -8.6329   -6.1621  -22.6462
 OVB  H16  H  HCR6  0   0.283   -8.3889   -8.1832  -21.2919
 OVB  H17  H  HCR6  0   0.282  -11.8350   -9.8823  -23.1954
 OVB  H18  H  HCR6  0   0.266  -12.0844   -7.8530  -24.5526
 OVB  H19  H  HOH1  0   0.462   -6.8883   -0.4748  -27.9573
 OVB  H21  H  HNH2  0   0.359    0.4271   -1.1146  -29.7697
 OVB  H23  H  HCH1  0   0.281   -1.0415    0.9835  -28.3328
 OVB  H24  H  HCH2  0   0.243   -2.7945    0.6123  -29.9966
 OVB  H25  H  HCH2  0   0.234   -1.8999   -0.7127  -30.7199
 OVB  H26  H  HCH1  0   0.223   -0.1315    0.8135  -31.4546
 OVB  H27  H  HCH3  0   0.231   -0.1845    2.5345  -29.6914
 OVB  H28  H  HCH3  0   0.230   -0.4376    3.2909  -31.2576
 OVB  H29  H  HCH3  0   0.215   -1.8082    3.0269  -30.1800
 OVB  H30  H  HCH3  0   0.228   -1.4540    2.0036  -33.1772
 OVB  H31  H  HCH3  0   0.225   -2.1162    0.3919  -32.9133
 OVB  H32  H  HCH3  0   0.214   -2.9216    1.7995  -32.2220
 OVB  H33  H  HCH1  0   0.282   -4.5350   -3.8616  -31.1860
 OVB  H34  H  HNC1  0   0.441   -0.4893   -2.4083  -28.3115
 OVB  H35  H  HOH1  0   0.452   -6.6472   -1.2803  -31.0257
 OVB  O21  O  O2    0  -0.522   -9.9370  -10.3097  -21.4195
 OVB  C    C  C     0   0.566   -1.9003   -0.9044  -28.0518
 OVB  O2S  O  OS    0  -0.633   -1.3723   -4.5900  -27.3874
 OVB  H20  H  HNH2  0   0.369    0.8469   -0.5262  -28.2827

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
 OVB  CD2  CG   single    1.526  0.020  1.526
 OVB  O4   C4   single    1.410  0.020  1.410
 OVB  C5   O5   single    1.405  0.020  1.405
 OVB  C5   C4   single    1.532  0.020  1.532
 OVB  C5   C6   single    1.519  0.020  1.519
 OVB  O5   C1   single    1.413  0.020  1.413
 OVB  CG   CB   single    1.529  0.020  1.529
 OVB  CG   CD1  single    1.524  0.020  1.524
 OVB  C4   C3   single    1.531  0.020  1.531
 OVB  CB   CA   single    1.535  0.020  1.535
 OVB  C6   O6   single    1.443  0.020  1.443
 OVB  C1   C2   single    1.525  0.020  1.525
 OVB  C2   C3   single    1.527  0.020  1.527
 OVB  C2   C7   single    1.533  0.020  1.533
 OVB  C3   O3   single    1.416  0.020  1.416
 OVB  N    CA   single    1.438  0.020  1.438
 OVB  CA   C    single    1.529  0.020  1.529
 OVB  O6   S    single    1.583  0.020  1.583
 OVB  C    N3S  single    1.379  0.020  1.379
 OVB  C    O    double    1.208  0.020  1.208
 OVB  C8   C7   single    1.525  0.020  1.525
 OVB  C8   C9   single    1.521  0.020  1.521
 OVB  N3S  S    single    1.661  0.020  1.661
 OVB  O2S  S    double    1.441  0.020  1.441
 OVB  S    O1S  double    1.435  0.020  1.435
 OVB  C9   N10  single    1.454  0.020  1.454
 OVB  N11  N10  aromatic  1.320  0.020  1.320
 OVB  N11  N12  aromatic  1.286  0.020  1.286
 OVB  N10  C14  aromatic  1.340  0.020  1.340
 OVB  N12  C13  aromatic  1.352  0.020  1.352
 OVB  C14  C13  aromatic  1.377  0.020  1.377
 OVB  C13  C15  single    1.460  0.020  1.460
 OVB  C20  C15  aromatic  1.395  0.020  1.395
 OVB  C20  C19  aromatic  1.385  0.020  1.385
 OVB  C15  C16  aromatic  1.395  0.020  1.395
 OVB  C19  C18  aromatic  1.384  0.020  1.384
 OVB  C16  C17  aromatic  1.385  0.020  1.385
 OVB  C18  C17  aromatic  1.384  0.020  1.384
 OVB  C18  O21  single    1.391  0.020  1.391
 OVB  O21  C22  single    1.338  0.020  1.338
 OVB  C22  F25  single    1.334  0.020  1.334
 OVB  C22  F24  single    1.324  0.020  1.324
 OVB  C22  F23  single    1.335  0.020  1.335
 OVB  C1   H1   single    0.970  0.020  1.090
 OVB  C1   H2   single    0.970  0.020  1.090
 OVB  C2   H3   single    0.970  0.020  1.090
 OVB  C3   H4   single    0.970  0.020  1.090
 OVB  C4   H5   single    0.970  0.020  1.090
 OVB  C6   H6   single    0.970  0.020  1.090
 OVB  C6   H7   single    0.970  0.020  1.090
 OVB  C7   H8   single    0.970  0.020  1.090
 OVB  C7   H9   single    0.970  0.020  1.090
 OVB  C8   H10  single    0.970  0.020  1.090
 OVB  C8   H11  single    0.970  0.020  1.090
 OVB  C9   H12  single    0.970  0.020  1.090
 OVB  C9   H13  single    0.970  0.020  1.090
 OVB  C14  H14  single    0.930  0.020  1.080
 OVB  C16  H15  single    0.930  0.020  1.080
 OVB  C17  H16  single    0.930  0.020  1.080
 OVB  C19  H17  single    0.930  0.020  1.080
 OVB  C20  H18  single    0.930  0.020  1.080
 OVB  O3   H19  single    0.850  0.020  0.980
 OVB  N    H20  single    0.890  0.020  1.040
 OVB  N    H21  single    0.890  0.020  1.040
 OVB  CA   H23  single    0.970  0.020  1.090
 OVB  CB   H24  single    0.970  0.020  1.090
 OVB  CB   H25  single    0.970  0.020  1.090
 OVB  CG   H26  single    0.970  0.020  1.090
 OVB  CD1  H27  single    0.970  0.020  1.090
 OVB  CD1  H28  single    0.970  0.020  1.090
 OVB  CD1  H29  single    0.970  0.020  1.090
 OVB  CD2  H30  single    0.970  0.020  1.090
 OVB  CD2  H31  single    0.970  0.020  1.090
 OVB  CD2  H32  single    0.970  0.020  1.090
 OVB  C5   H33  single    0.970  0.020  1.090
 OVB  N3S  H34  single    0.860  0.020  1.020
 OVB  O4   H35  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
 OVB  H2   C1   H1   106.84  3.000
 OVB  H2   C1   O5   111.57  3.000
 OVB  H1   C1   O5   105.89  3.000
 OVB  H2   C1   C2   110.04  3.000
 OVB  H1   C1   C2   109.61  3.000
 OVB  O5   C1   C2   112.63  3.000
 OVB  H3   C2   C7   108.85  3.000
 OVB  H3   C2   C3   108.86  3.000
 OVB  C7   C2   C3   113.24  3.000
 OVB  H3   C2   C1   107.81  3.000
 OVB  C7   C2   C1   109.40  3.000
 OVB  C3   C2   C1   108.53  3.000
 OVB  H4   C3   O3   109.99  3.000
 OVB  H4   C3   C4   108.19  3.000
 OVB  O3   C3   C4   106.55  3.000
 OVB  H4   C3   C2   108.49  3.000
 OVB  O3   C3   C2   112.42  3.000
 OVB  C4   C3   C2   111.11  3.000
 OVB  H5   C4   O4   110.38  3.000
 OVB  H5   C4   C5   108.38  3.000
 OVB  O4   C4   C5   106.39  3.000
 OVB  H5   C4   C3   108.16  3.000
 OVB  C5   C4   C3   112.79  3.000
 OVB  O4   C4   C3   110.72  3.000
 OVB  H7   C6   H6   108.41  3.000
 OVB  H7   C6   O6   109.74  3.000
 OVB  H6   C6   O6   109.58  3.000
 OVB  H7   C6   C5   108.50  3.000
 OVB  H6   C6   C5   109.86  3.000
 OVB  O6   C6   C5   110.71  3.000
 OVB  H9   C7   H8   105.68  3.000
 OVB  H9   C7   C8   109.93  3.000
 OVB  H8   C7   C8   108.56  3.000
 OVB  H9   C7   C2   109.98  3.000
 OVB  H8   C7   C2   108.19  3.000
 OVB  C8   C7   C2   114.13  3.000
 OVB  H11  C8   H10  106.27  3.000
 OVB  H11  C8   C9   109.24  3.000
 OVB  H10  C8   C9   106.89  3.000
 OVB  H11  C8   C7   109.68  3.000
 OVB  H10  C8   C7   110.91  3.000
 OVB  C9   C8   C7   113.57  3.000
 OVB  H13  C9   H12  107.52  3.000
 OVB  H13  C9   N10  107.64  3.000
 OVB  H12  C9   N10  107.07  3.000
 OVB  H13  C9   C8   110.72  3.000
 OVB  H12  C9   C8   111.17  3.000
 OVB  N10  C9   C8   112.49  3.000
 OVB  H14  C14  N10  122.40  3.000
 OVB  H14  C14  C13  133.35  3.000
 OVB  N10  C14  C13  104.25  3.000
 OVB  H15  C16  C15  120.49  3.000
 OVB  H15  C16  C17  118.50  3.000
 OVB  C15  C16  C17  121.01  3.000
 OVB  H16  C17  C18  120.74  3.000
 OVB  H16  C17  C16  120.17  3.000
 OVB  C18  C17  C16  119.08  3.000
 OVB  O21  C18  C19  119.37  3.000
 OVB  O21  C18  C17  119.32  3.000
 OVB  C19  C18  C17  121.23  3.000
 OVB  H17  C19  C20  120.13  3.000
 OVB  H17  C19  C18  120.71  3.000
 OVB  C20  C19  C18  119.15  3.000
 OVB  H18  C20  C15  119.98  3.000
 OVB  H18  C20  C19  119.10  3.000
 OVB  C15  C20  C19  120.92  3.000
 OVB  H19  O3   C3   109.25  3.000
 OVB  H21  N    H20  109.78  3.000
 OVB  H21  N    CA   113.82  3.000
 OVB  H20  N    CA   113.70  3.000
 OVB  H23  CA   CB   108.68  3.000
 OVB  H23  CA   C    104.61  3.000
 OVB  CB   CA   C    106.69  3.000
 OVB  H23  CA   N    108.29  3.000
 OVB  C    CA   N    117.37  3.000
 OVB  CB   CA   N    110.80  3.000
 OVB  H25  CB   H24  106.44  3.000
 OVB  H25  CB   CG   108.74  3.000
 OVB  H24  CB   CG   109.22  3.000
 OVB  H25  CB   CA   108.95  3.000
 OVB  H24  CB   CA   108.63  3.000
 OVB  CG   CB   CA   114.56  3.000
 OVB  H26  CG   CD2  108.23  3.000
 OVB  H26  CG   CD1  108.15  3.000
 OVB  CD2  CG   CD1  110.84  3.000
 OVB  H26  CG   CB   108.14  3.000
 OVB  CD1  CG   CB   112.02  3.000
 OVB  CD2  CG   CB   109.34  3.000
 OVB  H29  CD1  H28  107.66  3.000
 OVB  H29  CD1  H27  107.91  3.000
 OVB  H28  CD1  H27  107.31  3.000
 OVB  H29  CD1  CG   111.09  3.000
 OVB  H28  CD1  CG   110.77  3.000
 OVB  H27  CD1  CG   111.90  3.000
 OVB  H32  CD2  H31  107.61  3.000
 OVB  H32  CD2  H30  107.66  3.000
 OVB  H31  CD2  H30  107.68  3.000
 OVB  H32  CD2  CG   111.04  3.000
 OVB  H31  CD2  CG   111.53  3.000
 OVB  H30  CD2  CG   111.14  3.000
 OVB  N12  C13  C15  122.72  3.000
 OVB  C15  C13  C14  129.96  3.000
 OVB  N12  C13  C14  107.32  3.000
 OVB  C13  C15  C20  120.52  3.000
 OVB  C20  C15  C16  118.61  3.000
 OVB  C13  C15  C16  120.87  3.000
 OVB  O21  C22  F25  112.77  3.000
 OVB  F25  C22  F24  108.41  3.000
 OVB  O21  C22  F24  107.68  3.000
 OVB  F24  C22  F23  108.31  3.000
 OVB  F25  C22  F23  106.75  3.000
 OVB  O21  C22  F23  112.77  3.000
 OVB  H33  C5   O5   105.24  3.000
 OVB  H33  C5   C6   102.71  3.000
 OVB  O5   C5   C6   113.52  3.000
 OVB  H33  C5   C4   106.66  3.000
 OVB  C6   C5   C4   114.51  3.000
 OVB  O5   C5   C4   112.93  3.000
 OVB  N11  N10  C14  110.97  3.000
 OVB  C14  N10  C9   128.56  3.000
 OVB  N11  N10  C9   120.39  3.000
 OVB  N12  N11  N10  108.02  3.000
 OVB  N11  N12  C13  109.43  3.000
 OVB  H34  N3S  S    116.02  3.000
 OVB  H34  N3S  C    119.82  3.000
 OVB  S    N3S  C    124.14  3.000
 OVB  H35  O4   C4   107.77  3.000
 OVB  C5   O5   C1   116.19  3.000
 OVB  S    O6   C6   119.49  3.000
 OVB  O6   S    O2S  110.57  3.000
 OVB  O2S  S    O1S  121.24  3.000
 OVB  O6   S    O1S  104.83  3.000
 OVB  O1S  S    N3S  110.91  3.000
 OVB  O2S  S    N3S  105.12  3.000
 OVB  O6   S    N3S  102.74  3.000
 OVB  C22  O21  C18  117.86  3.000
 OVB  N3S  C    O    122.11  3.000
 OVB  O    C    CA   123.00  3.000
 OVB  N3S  C    CA   114.83  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
 OVB  CONST_01  N12  N11  N10  C14     0.00   0.0  0
 OVB  CONST_02  N11  N12  C13  C14     0.00   0.0  0
 OVB  CONST_03  C20  C15  C13  C14   180.00   0.0  0
 OVB  CONST_04  C16  C15  C13  C14     0.00   0.0  0
 OVB  CONST_05  N12  C13  C15  C16   180.00   0.0  0
 OVB  CONST_06  C19  C20  C15  C16     0.00   0.0  0
 OVB  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 OVB  CONST_08  C13  C15  C16  C17   180.00   0.0  0
 OVB  CONST_09  C20  C15  C16  C17     0.00   0.0  0
 OVB  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 OVB  CONST_11  C15  C20  C19  C18     0.00   0.0  0
 OVB  CONST_12  C15  C16  C17  C18     0.00   0.0  0
 OVB  CONST_13  C13  C15  C20  C19   180.00   0.0  0
 OVB  CONST_14  N12  C13  C15  C20     0.00   0.0  0
 OVB  CONST_15  N10  N11  N12  C13     0.00   0.0  0
 OVB  CONST_16  N11  N10  C14  C13     0.00   0.0  0
 OVB  CONST_17  N11  N12  C13  C15   180.00   0.0  0
 OVB  CONST_18  N10  C14  C13  C15   180.00   0.0  0
 OVB  CONST_19  N12  C13  C14  N10     0.00   0.0  0
 OVB  CONST_20  N12  N11  N10  C9    180.00   0.0  0
 OVB  CONST_21  C13  C14  N10  C9    180.00   0.0  0
 OVB  CONST_22  O21  C18  C17  C16   180.00   0.0  0
 OVB  CONST_23  O21  C18  C19  C20   180.00   0.0  0
 OVB  CONST_24  H18  C20  C15  C16   180.00   0.0  0
 OVB  CONST_25  H17  C19  C18  C17   180.00   0.0  0
 OVB  CONST_26  H15  C16  C17  C18   180.00   0.0  0
 OVB  CONST_27  H16  C17  C18  C19   180.00   0.0  0
 OVB  CONST_28  H14  C14  C13  C15     0.00   0.0  0
 OVB  CONST_29  S    N3S  C    CA    180.00   0.0  0
 OVB  CONST_30  S    N3S  C    O       0.00   0.0  0
 OVB  CONST_31  H34  N3S  C    CA      0.00   0.0  0
 OVB  Var_01    H1   C1   O5   C5    176.98  30.0  1
 OVB  Var_02    N11  N10  C9   C8    -73.48  30.0  2
 OVB  Var_03    C9   C8   C7   C2    179.77  30.0  1
 OVB  Var_04    N10  C9   C8   C7    -61.54  30.0  3
 OVB  Var_05    F25  C22  O21  C18    59.46  30.0  3
 OVB  Var_06    N3S  S    O6   C6     63.80  30.0  3
 OVB  Var_07    CD2  CG   CB   CA   -179.52  30.0  2
 OVB  Var_08    O6   S    N3S  C      59.05  30.0  3
 OVB  Var_09    H30  CD2  CG   CB   -176.39  30.0  3
 OVB  Var_10    H27  CD1  CG   CB     63.59  30.0  3
 OVB  Var_11    H6   C6   O6   S      68.44  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
 OVB  chir_01  C2  C1  C3  C7  positiv
 OVB  chir_02  C3  O3  C2  C4  negativ
 OVB  chir_03  C4  O4  C5  C3  positiv
 OVB  chir_04  CA  CB  N   C   positiv
 OVB  chir_05  C5  O5  C4  C6  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
 OVB  plan-1  C9   0.020
 OVB  plan-1  C14  0.020
 OVB  plan-1  C13  0.020
 OVB  plan-1  C15  0.020
 OVB  plan-1  N10  0.020
 OVB  plan-1  N11  0.020
 OVB  plan-1  N12  0.020
 OVB  plan-1  H14  0.020
 OVB  plan-2  C16  0.020
 OVB  plan-2  C17  0.020
 OVB  plan-2  C18  0.020
 OVB  plan-2  C19  0.020
 OVB  plan-2  C20  0.020
 OVB  plan-2  C13  0.020
 OVB  plan-2  C15  0.020
 OVB  plan-2  H15  0.020
 OVB  plan-2  H16  0.020
 OVB  plan-2  H17  0.020
 OVB  plan-2  H18  0.020
 OVB  plan-2  O21  0.020
 OVB  plan-3  CA   0.020
 OVB  plan-3  O    0.020
 OVB  plan-3  N3S  0.020
 OVB  plan-3  S    0.020
 OVB  plan-3  H34  0.020
 OVB  plan-3  C    0.020

