# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 15:01:25 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(2-phenylethyl)-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(CCc3ccccc3)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
 OVT  OVT  '[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(2-phenylethyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  77  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_OVT
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
 OVT  C1   C  CH2   0  -0.170   -6.6005   -4.5833  -28.8998
 OVT  C2   C  CH1   0  -0.285   -7.1168   -3.1524  -28.7698
 OVT  C3   C  CH1   0   0.008   -5.9265   -2.2169  -28.9260
 OVT  C4   C  CH1   0   0.007   -5.1743   -2.4998  -30.2327
 OVT  C5   C  CH1   0  -0.045   -4.8321   -3.9800  -30.4091
 OVT  C6   C  CH2   0  -0.227   -3.5220   -4.3961  -29.7636
 OVT  C7   C  CH2   0  -0.435   -7.8324   -2.9963  -27.4231
 OVT  C8   C  CH2   0  -0.436   -8.9124   -1.9218  -27.4104
 OVT  C9   C  CH2   0  -0.319   -9.5317   -1.7022  -26.0385
 OVT  N    N  NH2   0  -0.801    0.0968   -0.4399  -29.0892
 OVT  CA   C  CH1   0  -0.196   -1.2565   -0.1692  -28.6897
 OVT  C    C  C     0   0.576   -2.0463   -1.3128  -28.0510
 OVT  O    O  O     0  -0.428   -3.0942   -1.1372  -27.4727
 OVT  CB   C  CH2   0  -0.434   -2.0787    0.3492  -29.8765
 OVT  CG   C  CH1   0  -0.221   -1.5116    1.5991  -30.5505
 OVT  CD1  C  CH3   0  -0.665   -1.3682    2.7629  -29.5769
 OVT  CD2  C  CH3   0  -0.652   -2.4066    1.9847  -31.7249
 OVT  C13  C  CR5   0   0.161  -10.6243   -4.7057  -24.4327
 OVT  C14  C  CR15  0  -0.085   -9.6939   -3.6971  -24.5097
 OVT  C15  C  CH2   0  -0.499  -10.6967   -5.8741  -23.5093
 OVT  C16  C  CH2   0  -0.526   -9.3195   -6.4108  -23.1118
 OVT  C17  C  CR6   0   0.137   -9.4337   -7.5762  -22.1690
 OVT  C18  C  CR16  0  -0.314   -9.3538   -7.3925  -20.7909
 OVT  C19  C  CR16  0  -0.240   -9.5023   -8.4639  -19.9191
 OVT  C20  C  CR16  0  -0.273   -9.7339   -9.7396  -20.4159
 OVT  C21  C  CR16  0  -0.241   -9.8146   -9.9357  -21.7891
 OVT  C22  C  CR16  0  -0.305   -9.6659   -8.8616  -22.6558
 OVT  N10  N  NR5   0  -0.247  -10.1453   -2.9011  -25.4938
 OVT  N11  N  N     0  -0.112  -11.2649   -3.3715  -26.0030
 OVT  N12  N  N     0  -0.326  -11.5643   -4.4573  -25.3705
 OVT  N3S  N  NC1   0  -0.831   -1.4973   -2.5646  -28.2115
 OVT  O1S  O  OS    0  -0.630   -1.2356   -5.0054  -27.9969
 OVT  O2S  O  OS    0  -0.606   -2.5013   -3.7856  -26.2065
 OVT  O3   O  OH1   0  -0.663   -6.3575   -0.8682  -28.9274
 OVT  O4   O  OH1   0  -0.674   -5.9589   -2.1241  -31.3401
 OVT  O5   O  O2    0  -0.483   -5.9143   -4.8250  -30.1122
 OVT  O6   O  OC2   0  -0.571   -3.5225   -4.0938  -28.3492
 OVT  S    S  S     0   1.635   -2.1435   -3.9650  -27.5844
 OVT  H1   H  HCH2  0   0.246   -7.4451   -5.2744  -28.8936
 OVT  H2   H  HCH2  0   0.208   -5.9805   -4.8340  -28.0291
 OVT  H3   H  HCH1  0   0.237   -7.8345   -2.9759  -29.5797
 OVT  H4   H  HCH1  0   0.235   -5.2519   -2.3918  -28.0833
 OVT  H5   H  HCH1  0   0.209   -4.2324   -1.9246  -30.2230
 OVT  H6   H  HCH1  0   0.281   -4.6306   -4.1341  -31.4755
 OVT  H7   H  HCH2  0   0.287   -3.3589   -5.4661  -29.8950
 OVT  H8   H  HCH2  0   0.259   -2.7137   -3.8551  -30.2626
 OVT  H9   H  HCH2  0   0.233   -8.2915   -3.9562  -27.1625
 OVT  H10  H  HCH2  0   0.227   -7.0957   -2.7975  -26.6365
 OVT  H11  H  HCH2  0   0.253   -8.4995   -0.9637  -27.7244
 OVT  H12  H  HCH2  0   0.235   -9.6960   -2.1758  -28.1291
 OVT  H13  H  HCH2  0   0.267   -8.7745   -1.3818  -25.3238
 OVT  H14  H  HCH2  0   0.283  -10.2941   -0.9254  -26.0808
 OVT  H16  H  HNH2  0   0.359    0.1758   -1.0303  -29.9059
 OVT  H18  H  HCH1  0   0.283   -1.2361    0.6025  -27.9143
 OVT  H19  H  HCH2  0   0.236   -3.0957    0.5609  -29.5342
 OVT  H20  H  HCH2  0   0.238   -2.1597   -0.4504  -30.6227
 OVT  H21  H  HCH1  0   0.225   -0.5209    1.3567  -30.9446
 OVT  H22  H  HCH3  0   0.231   -0.6694    2.5417  -28.7690
 OVT  H23  H  HCH3  0   0.231   -0.9938    3.6501  -30.0896
 OVT  H24  H  HCH3  0   0.215   -2.3311    3.0224  -29.1295
 OVT  H25  H  HCH3  0   0.228   -2.0141    2.8576  -32.2493
 OVT  H26  H  HCH3  0   0.226   -2.4889    1.1730  -32.4501
 OVT  H27  H  HCH3  0   0.214   -3.4160    2.2289  -31.3853
 OVT  H28  H  HCR5  0   0.304   -8.7870   -3.4916  -23.9668
 OVT  H29  H  HCH2  0   0.256  -11.2463   -5.5946  -22.6049
 OVT  H30  H  HCH2  0   0.253  -11.2792   -6.6648  -23.9875
 OVT  H31  H  HCH2  0   0.251   -8.7755   -6.7096  -24.0114
 OVT  H32  H  HCH2  0   0.251   -8.7387   -5.6153  -22.6391
 OVT  H33  H  HCR6  0   0.246   -9.1678   -6.4005  -20.3949
 OVT  H34  H  HCR6  0   0.253   -9.4350   -8.3018  -18.8508
 OVT  H35  H  HCR6  0   0.253   -9.8480  -10.5754  -19.7378
 OVT  H36  H  HCR6  0   0.253   -9.9922  -10.9273  -22.1859
 OVT  H37  H  HCR6  0   0.246   -9.7271   -9.0227  -23.7262
 OVT  H38  H  HNC1  0   0.439   -0.5931   -2.6576  -28.6598
 OVT  H39  H  HOH1  0   0.451   -5.6149   -0.3128  -28.6672
 OVT  H40  H  HOH1  0   0.446   -6.3614   -1.2738  -31.1262
 OVT  H15  H  HNH2  0   0.370    0.6823   -0.7938  -28.3464

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
 OVT  CD2  CG   single    1.526  0.020  1.526
 OVT  O4   C4   single    1.408  0.020  1.408
 OVT  C5   O5   single    1.405  0.020  1.405
 OVT  C5   C4   single    1.529  0.020  1.529
 OVT  C5   C6   single    1.519  0.020  1.519
 OVT  CG   CB   single    1.529  0.020  1.529
 OVT  CG   CD1  single    1.524  0.020  1.524
 OVT  O5   C1   single    1.414  0.020  1.414
 OVT  C4   C3   single    1.534  0.020  1.534
 OVT  CB   CA   single    1.534  0.020  1.534
 OVT  C6   O6   single    1.446  0.020  1.446
 OVT  C1   C2   single    1.527  0.020  1.527
 OVT  C3   C2   single    1.522  0.020  1.522
 OVT  C3   O3   single    1.416  0.020  1.416
 OVT  C2   C7   single    1.533  0.020  1.533
 OVT  N    CA   single    1.437  0.020  1.437
 OVT  CA   C    single    1.530  0.020  1.530
 OVT  O6   S    single    1.582  0.020  1.582
 OVT  C    N3S  single    1.376  0.020  1.376
 OVT  C    O    double    1.210  0.020  1.210
 OVT  N3S  S    single    1.665  0.020  1.665
 OVT  C8   C7   single    1.524  0.020  1.524
 OVT  C8   C9   single    1.521  0.020  1.521
 OVT  O1S  S    double    1.441  0.020  1.441
 OVT  S    O2S  double    1.435  0.020  1.435
 OVT  C9   N10  single    1.453  0.020  1.453
 OVT  N11  N10  aromatic  1.317  0.020  1.317
 OVT  N11  N12  aromatic  1.292  0.020  1.292
 OVT  N10  C14  aromatic  1.344  0.020  1.344
 OVT  N12  C13  aromatic  1.351  0.020  1.351
 OVT  C14  C13  aromatic  1.374  0.020  1.374
 OVT  C13  C15  single    1.491  0.020  1.491
 OVT  C15  C16  single    1.531  0.020  1.531
 OVT  C16  C17  single    1.503  0.020  1.503
 OVT  C22  C17  aromatic  1.394  0.020  1.394
 OVT  C22  C21  aromatic  1.388  0.020  1.388
 OVT  C17  C18  aromatic  1.393  0.020  1.393
 OVT  C21  C20  aromatic  1.390  0.020  1.390
 OVT  C18  C19  aromatic  1.389  0.020  1.389
 OVT  C20  C19  aromatic  1.388  0.020  1.388
 OVT  C1   H1   single    0.970  0.020  1.090
 OVT  C1   H2   single    0.970  0.020  1.090
 OVT  C2   H3   single    0.970  0.020  1.090
 OVT  C3   H4   single    0.970  0.020  1.090
 OVT  C4   H5   single    0.970  0.020  1.090
 OVT  C5   H6   single    0.970  0.020  1.090
 OVT  C6   H7   single    0.970  0.020  1.090
 OVT  C6   H8   single    0.970  0.020  1.090
 OVT  C7   H9   single    0.970  0.020  1.090
 OVT  C7   H10  single    0.970  0.020  1.090
 OVT  C8   H11  single    0.970  0.020  1.090
 OVT  C8   H12  single    0.970  0.020  1.090
 OVT  C9   H13  single    0.970  0.020  1.090
 OVT  C9   H14  single    0.970  0.020  1.090
 OVT  N    H15  single    0.890  0.020  1.040
 OVT  N    H16  single    0.890  0.020  1.040
 OVT  CA   H18  single    0.970  0.020  1.090
 OVT  CB   H19  single    0.970  0.020  1.090
 OVT  CB   H20  single    0.970  0.020  1.090
 OVT  CG   H21  single    0.970  0.020  1.090
 OVT  CD1  H22  single    0.970  0.020  1.090
 OVT  CD1  H23  single    0.970  0.020  1.090
 OVT  CD1  H24  single    0.970  0.020  1.090
 OVT  CD2  H25  single    0.970  0.020  1.090
 OVT  CD2  H26  single    0.970  0.020  1.090
 OVT  CD2  H27  single    0.970  0.020  1.090
 OVT  C14  H28  single    0.930  0.020  1.080
 OVT  C15  H29  single    0.970  0.020  1.090
 OVT  C15  H30  single    0.970  0.020  1.090
 OVT  C16  H31  single    0.970  0.020  1.090
 OVT  C16  H32  single    0.970  0.020  1.090
 OVT  C18  H33  single    0.930  0.020  1.080
 OVT  C19  H34  single    0.930  0.020  1.080
 OVT  C20  H35  single    0.930  0.020  1.080
 OVT  C21  H36  single    0.930  0.020  1.080
 OVT  C22  H37  single    0.930  0.020  1.080
 OVT  N3S  H38  single    0.860  0.020  1.020
 OVT  O3   H39  single    0.850  0.020  0.980
 OVT  O4   H40  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
 OVT  H2   C1   H1   106.74  3.000
 OVT  H2   C1   O5   111.52  3.000
 OVT  H1   C1   O5   105.80  3.000
 OVT  H2   C1   C2   109.72  3.000
 OVT  H1   C1   C2   109.35  3.000
 OVT  O5   C1   C2   113.41  3.000
 OVT  H3   C2   C7   109.08  3.000
 OVT  H3   C2   C3   109.70  3.000
 OVT  C7   C2   C3   113.12  3.000
 OVT  H3   C2   C1   108.02  3.000
 OVT  C7   C2   C1   109.15  3.000
 OVT  C3   C2   C1   107.63  3.000
 OVT  H4   C3   O3   109.94  3.000
 OVT  H4   C3   C4   108.93  3.000
 OVT  O3   C3   C4   108.91  3.000
 OVT  H4   C3   C2   107.76  3.000
 OVT  O3   C3   C2   110.34  3.000
 OVT  C4   C3   C2   110.95  3.000
 OVT  H5   C4   O4   110.08  3.000
 OVT  H5   C4   C5   108.33  3.000
 OVT  O4   C4   C5   106.99  3.000
 OVT  H5   C4   C3   108.35  3.000
 OVT  C5   C4   C3   112.73  3.000
 OVT  O4   C4   C3   110.33  3.000
 OVT  H6   C5   O5   105.22  3.000
 OVT  H6   C5   C6   102.50  3.000
 OVT  O5   C5   C6   114.21  3.000
 OVT  H6   C5   C4   106.82  3.000
 OVT  C6   C5   C4   114.16  3.000
 OVT  O5   C5   C4   112.67  3.000
 OVT  H8   C6   H7   108.67  3.000
 OVT  H8   C6   O6   110.07  3.000
 OVT  H7   C6   O6   108.84  3.000
 OVT  H8   C6   C5   107.95  3.000
 OVT  H7   C6   C5   110.29  3.000
 OVT  O6   C6   C5   110.98  3.000
 OVT  H10  C7   H9   105.66  3.000
 OVT  H10  C7   C8   110.03  3.000
 OVT  H9   C7   C8   108.60  3.000
 OVT  H10  C7   C2   109.59  3.000
 OVT  H9   C7   C2   108.38  3.000
 OVT  C8   C7   C2   114.21  3.000
 OVT  H12  C8   H11  106.66  3.000
 OVT  H12  C8   C9   109.55  3.000
 OVT  H11  C8   C9   106.69  3.000
 OVT  H12  C8   C7   109.80  3.000
 OVT  H11  C8   C7   110.44  3.000
 OVT  C9   C8   C7   113.44  3.000
 OVT  H14  C9   H13  107.59  3.000
 OVT  H14  C9   N10  107.90  3.000
 OVT  H13  C9   N10  106.87  3.000
 OVT  H14  C9   C8   110.67  3.000
 OVT  H13  C9   C8   110.56  3.000
 OVT  N10  C9   C8   113.02  3.000
 OVT  H16  N    H15  110.14  3.000
 OVT  H16  N    CA   114.10  3.000
 OVT  H15  N    CA   114.06  3.000
 OVT  H18  CA   CB   108.66  3.000
 OVT  H18  CA   C    103.95  3.000
 OVT  CB   CA   C    107.39  3.000
 OVT  H18  CA   N    108.20  3.000
 OVT  C    CA   N    117.49  3.000
 OVT  CB   CA   N    110.70  3.000
 OVT  N3S  C    O    122.23  3.000
 OVT  O    C    CA   122.57  3.000
 OVT  N3S  C    CA   115.18  3.000
 OVT  H20  CB   H19  106.58  3.000
 OVT  H20  CB   CG   108.87  3.000
 OVT  H19  CB   CG   108.94  3.000
 OVT  H20  CB   CA   108.64  3.000
 OVT  H19  CB   CA   108.77  3.000
 OVT  CG   CB   CA   114.74  3.000
 OVT  H21  CG   CD2  108.06  3.000
 OVT  H21  CG   CD1  108.32  3.000
 OVT  CD2  CG   CD1  110.72  3.000
 OVT  H21  CG   CB   108.28  3.000
 OVT  CD1  CG   CB   112.18  3.000
 OVT  CD2  CG   CB   109.16  3.000
 OVT  H24  CD1  H23  107.55  3.000
 OVT  H24  CD1  H22  108.02  3.000
 OVT  H23  CD1  H22  107.05  3.000
 OVT  H24  CD1  CG   111.09  3.000
 OVT  H23  CD1  CG   110.68  3.000
 OVT  H22  CD1  CG   112.24  3.000
 OVT  H27  CD2  H26  107.64  3.000
 OVT  H27  CD2  H25  107.63  3.000
 OVT  H26  CD2  H25  107.62  3.000
 OVT  H27  CD2  CG   111.04  3.000
 OVT  H26  CD2  CG   111.56  3.000
 OVT  H25  CD2  CG   111.16  3.000
 OVT  N12  C13  C15  122.70  3.000
 OVT  C15  C13  C14  129.99  3.000
 OVT  N12  C13  C14  107.29  3.000
 OVT  H28  C14  N10  122.62  3.000
 OVT  H28  C14  C13  133.00  3.000
 OVT  N10  C14  C13  104.38  3.000
 OVT  H30  C15  H29  106.19  3.000
 OVT  H30  C15  C16  109.86  3.000
 OVT  H29  C15  C16  109.07  3.000
 OVT  H30  C15  C13  108.79  3.000
 OVT  H29  C15  C13  109.63  3.000
 OVT  C16  C15  C13  113.08  3.000
 OVT  H32  C16  H31  106.89  3.000
 OVT  H32  C16  C17  109.49  3.000
 OVT  H31  C16  C17  110.01  3.000
 OVT  H32  C16  C15  109.60  3.000
 OVT  H31  C16  C15  109.26  3.000
 OVT  C17  C16  C15  111.49  3.000
 OVT  C22  C17  C18  118.48  3.000
 OVT  C18  C17  C16  120.93  3.000
 OVT  C22  C17  C16  120.56  3.000
 OVT  H33  C18  C19  119.65  3.000
 OVT  H33  C18  C17  119.48  3.000
 OVT  C19  C18  C17  120.87  3.000
 OVT  H34  C19  C20  120.06  3.000
 OVT  H34  C19  C18  119.81  3.000
 OVT  C20  C19  C18  120.12  3.000
 OVT  H35  C20  C21  120.27  3.000
 OVT  H35  C20  C19  120.20  3.000
 OVT  C21  C20  C19  119.54  3.000
 OVT  H36  C21  C22  119.83  3.000
 OVT  H36  C21  C20  120.07  3.000
 OVT  C22  C21  C20  120.10  3.000
 OVT  H37  C22  C21  119.69  3.000
 OVT  H37  C22  C17  119.42  3.000
 OVT  C21  C22  C17  120.89  3.000
 OVT  N11  N10  C14  110.92  3.000
 OVT  C14  N10  C9   128.43  3.000
 OVT  N11  N10  C9   120.59  3.000
 OVT  N12  N11  N10  107.94  3.000
 OVT  N11  N12  C13  109.46  3.000
 OVT  H38  N3S  S    115.83  3.000
 OVT  H38  N3S  C    119.40  3.000
 OVT  S    N3S  C    124.49  3.000
 OVT  H39  O3   C3   108.32  3.000
 OVT  H40  O4   C4   107.05  3.000
 OVT  C5   O5   C1   116.89  3.000
 OVT  S    O6   C6   119.30  3.000
 OVT  O6   S    O2S  104.89  3.000
 OVT  O2S  S    O1S  121.48  3.000
 OVT  O6   S    O1S  110.61  3.000
 OVT  O2S  S    N3S  110.69  3.000
 OVT  O1S  S    N3S  104.77  3.000
 OVT  O6   S    N3S  102.99  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
 OVT  CONST_01  N10  N11  N12  C13     0.00   0.0  0
 OVT  CONST_02  N11  N10  C14  C13     0.00   0.0  0
 OVT  CONST_03  N12  N11  N10  C14     0.00   0.0  0
 OVT  CONST_04  N11  N12  C13  C14     0.00   0.0  0
 OVT  CONST_05  C20  C21  C22  C17     0.00   0.0  0
 OVT  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 OVT  CONST_07  C21  C22  C17  C18     0.00   0.0  0
 OVT  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 OVT  CONST_09  C22  C17  C18  C19     0.00   0.0  0
 OVT  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 OVT  CONST_11  N12  C13  C14  N10     0.00   0.0  0
 OVT  CONST_12  N12  N11  N10  C9    180.00   0.0  0
 OVT  CONST_13  C13  C14  N10  C9    180.00   0.0  0
 OVT  CONST_14  N11  N12  C13  C15   180.00   0.0  0
 OVT  CONST_15  N10  C14  C13  C15   180.00   0.0  0
 OVT  CONST_16  C21  C22  C17  C16   180.00   0.0  0
 OVT  CONST_17  C19  C18  C17  C16   180.00   0.0  0
 OVT  CONST_18  H36  C21  C22  C17   180.00   0.0  0
 OVT  CONST_19  H34  C19  C18  C17   180.00   0.0  0
 OVT  CONST_20  H37  C22  C17  C18   180.00   0.0  0
 OVT  CONST_21  H35  C20  C19  C18   180.00   0.0  0
 OVT  CONST_22  H33  C18  C19  C20   180.00   0.0  0
 OVT  CONST_23  H28  C14  N10  N11   180.00   0.0  0
 OVT  CONST_24  S    N3S  C    CA    180.00   0.0  0
 OVT  CONST_25  S    N3S  C    O       0.00   0.0  0
 OVT  CONST_26  H38  N3S  C    CA      0.00   0.0  0
 OVT  Var_01    H1   C1   O5   C5    175.23  30.0  1
 OVT  Var_02    N11  N10  C9   C8    -71.36  30.0  2
 OVT  Var_03    C17  C16  C15  C13   179.33  30.0  3
 OVT  Var_04    C16  C15  C13  C14   -33.30  30.0  2
 OVT  Var_05    C22  C17  C16  C15    82.58  30.0  2
 OVT  Var_06    C9   C8   C7   C2   -175.25  30.0  1
 OVT  Var_07    N10  C9   C8   C7    -58.99  30.0  3
 OVT  Var_08    N3S  S    O6   C6     69.13  30.0  3
 OVT  Var_09    CD2  CG   CB   CA    178.80  30.0  2
 OVT  Var_10    O6   S    N3S  C      64.60  30.0  3
 OVT  Var_11    H25  CD2  CG   CB   -178.27  30.0  3
 OVT  Var_12    H22  CD1  CG   CB     62.37  30.0  3
 OVT  Var_13    H7   C6   O6   S      79.51  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
 OVT  chir_01  C2  C1  C3  C7  positiv
 OVT  chir_02  C3  O3  C2  C4  negativ
 OVT  chir_03  C4  O4  C5  C3  positiv
 OVT  chir_04  C5  O5  C6  C4  positiv
 OVT  chir_05  CA  N   CB  C   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
 OVT  plan-1  C9   0.020
 OVT  plan-1  C13  0.020
 OVT  plan-1  C14  0.020
 OVT  plan-1  C15  0.020
 OVT  plan-1  N10  0.020
 OVT  plan-1  N11  0.020
 OVT  plan-1  N12  0.020
 OVT  plan-1  H28  0.020
 OVT  plan-2  C16  0.020
 OVT  plan-2  C17  0.020
 OVT  plan-2  C18  0.020
 OVT  plan-2  C19  0.020
 OVT  plan-2  C20  0.020
 OVT  plan-2  C21  0.020
 OVT  plan-2  C22  0.020
 OVT  plan-2  H33  0.020
 OVT  plan-2  H34  0.020
 OVT  plan-2  H35  0.020
 OVT  plan-2  H36  0.020
 OVT  plan-2  H37  0.020
 OVT  plan-3  CA   0.020
 OVT  plan-3  C    0.020
 OVT  plan-3  O    0.020
 OVT  plan-3  N3S  0.020
 OVT  plan-3  S    0.020
 OVT  plan-3  H38  0.020

