# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:43:18 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
#
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
 OV1  OV1  "N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide"  peptide  84  35  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_OV1
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
 OV1  C4   C  CH2   0  -0.584   -6.0798   0.2778   0.4896
 OV1  C5   C  C     0   0.570   -4.8839   0.2949  -0.4383
 OV1  O1   O  O     0  -0.497   -4.8890  -0.2685  -1.5231
 OV1  C1   C  CH2   0  -0.413   -7.4131   0.2527  -0.2456
 OV1  C2   C  CH2   0  -0.410   -8.5956   0.2375   0.7145
 OV1  C3   C  CH2   0  -0.420   -9.9415   0.2073   0.0005
 OV1  C29  C  CH3   0  -0.663  -11.1184   0.1986   0.9661
 OV1  N1   N  NH1   0  -0.636   -3.8167   0.9674   0.0377
 OV1  C6   C  CH1   0  -0.222   -2.5439   1.0401  -0.6269
 OV1  C10  C  C     0   0.566   -1.4477   0.5519   0.3171
 OV1  O2   O  O     0  -0.482   -1.5942   0.5252   1.5287
 OV1  C7   C  CH1   0  -0.227   -2.2312   2.4579  -1.1555
 OV1  C8   C  CH3   0  -0.669   -2.1300   3.4903  -0.0380
 OV1  C9   C  CH3   0  -0.655   -3.2708   2.8788  -2.1870
 OV1  N2   N  NH1   0  -0.629   -0.3170   0.1823  -0.3070
 OV1  C11  C  CH1   0  -0.226    0.8678  -0.2782   0.3685
 OV1  C12  C  CH2   0  -0.417    1.0371  -1.8011   0.2496
 OV1  C13  C  CH2   0  -0.612   -0.1014  -2.5532   0.9142
 OV1  S1   S  S3    0   0.729    0.1191  -4.3396   0.6631
 OV1  O8   O  O     0  -0.790   -0.0103  -4.5767  -0.8251
 OV1  C14  C  CH3   0  -0.804   -1.4371  -4.8596   1.4085
 OV1  C15  C  C     0   0.568    2.0917   0.3907  -0.2550
 OV1  O3   O  O     0  -0.479    2.1139   0.6761  -1.4420
 OV1  N3   N  NH1   0  -0.643    3.1161   0.5628   0.5919
 OV1  O4   O  OH1   0  -0.664    5.6404  -0.4757   1.6011
 OV1  C16  C  CH1   0  -0.128    4.4178   1.1005   0.2339
 OV1  C17  C  CH1   0   0.069    5.4885  -0.0055   0.2780
 OV1  C28  C  CH3   0  -0.658    6.2097   3.4891  -0.5141
 OV1  C27  C  CH3   0  -0.647    6.2504   4.1102   1.9163
 OV1  C25  C  CH2   0  -0.389    4.7364   2.2770   1.1601
 OV1  C24  C  CH2   0  -0.135    5.3843  -0.6403  -2.1525
 OV1  C23  C  CH3   0  -0.646    6.2394  -2.2968  -0.4763
 OV1  C22  C  CH1   0  -0.327    5.2568  -1.1517  -0.7208
 OV1  H40  H  HCH2  0   0.269   -5.9914  -0.6136   1.1212
 OV1  H41  H  HCH2  0   0.249   -6.0419   1.1327   1.1701
 OV1  H42  H  HCH2  0   0.221   -7.4894   1.1265  -0.9001
 OV1  H43  H  HCH2  0   0.223   -7.4599  -0.6242  -0.8954
 OV1  H44  H  HCH2  0   0.210   -8.5162  -0.6320   1.3769
 OV1  H45  H  HCH2  0   0.210   -8.5504   1.1181   1.3650
 OV1  H46  H  HCH2  0   0.212  -10.0175   1.0737  -0.6642
 OV1  H47  H  HCH2  0   0.212   -9.9886  -0.6747  -0.6458
 OV1  H48  H  HCH3  0   0.216  -11.0836  -0.6748   1.6197
 OV1  H49  H  HCH3  0   0.216  -11.1112   1.0861   1.6016
 OV1  H50  H  HCH3  0   0.226  -12.0724   0.1786   0.4380
 OV1  H39  H  HNH1  0   0.396   -3.8751   1.3506   0.9675
 OV1  H31  H  HCH1  0   0.288   -2.5833   0.3662  -1.4856
 OV1  H32  H  HCH1  0   0.235   -1.2610   2.3997  -1.6600
 OV1  H36  H  HCH3  0   0.236   -1.3312   3.2701   0.6712
 OV1  H37  H  HCH3  0   0.239   -1.9252   4.4763  -0.4562
 OV1  H38  H  HCH3  0   0.220   -3.0661   3.5664   0.5191
 OV1  H33  H  HCH3  0   0.222   -4.2524   3.0077  -1.7281
 OV1  H34  H  HCH3  0   0.235   -2.9923   3.8323  -2.6378
 OV1  H35  H  HCH3  0   0.231   -3.3673   2.1454  -2.9884
 OV1  H30  H  HNH1  0   0.405   -0.2842   0.2042  -1.3156
 OV1  H9   H  HCH1  0   0.288    0.7829  -0.0038   1.4217
 OV1  H7   H  HCH2  0   0.259    1.9875  -2.0894   0.7067
 OV1  H8   H  HCH2  0   0.258    1.0918  -2.0701  -0.8083
 OV1  H5   H  HCH2  0   0.289   -1.0695  -2.2855   0.4863
 OV1  H6   H  HCH2  0   0.287   -0.1249  -2.3778   1.9914
 OV1  H2   H  HCH3  0   0.293   -1.5174  -5.9380   1.2853
 OV1  H3   H  HCH3  0   0.278   -1.4321  -4.6177   2.4699
 OV1  H4   H  HCH3  0   0.282   -2.2685  -4.3640   0.9086
 OV1  H10  H  HNH1  0   0.403    2.9490   0.3800   1.5698
 OV1  H29  H  HOH1  0   0.440    4.9099  -1.0682   1.8078
 OV1  H28  H  HOH1  0   0.454    5.1631  -1.3480  -3.9412
 OV1  H11  H  HCH1  0   0.257    4.3343   1.4760  -0.7859
 OV1  H21  H  HCH1  0   0.230    6.4503   0.4534   0.0231
 OV1  H14  H  HCH1  0   0.224    6.8838   2.2525   1.0929
 OV1  H15  H  HCH3  0   0.218    5.4133   4.2005  -0.7470
 OV1  H16  H  HCH3  0   0.232    7.1623   4.0029  -0.6529
 OV1  H17  H  HCH3  0   0.222    6.1650   2.6890  -1.2553
 OV1  H18  H  HCH3  0   0.214    5.4676   4.8615   1.7903
 OV1  H19  H  HCH3  0   0.225    6.1992   3.7462   2.9440
 OV1  H20  H  HCH3  0   0.227    7.2127   4.6077   1.7873
 OV1  H12  H  HCH2  0   0.230    3.9344   3.0143   1.0472
 OV1  H13  H  HCH2  0   0.226    4.6988   1.9380   2.1999
 OV1  H26  H  HCH2  0   0.210    4.7043   0.2004  -2.3219
 OV1  H27  H  HCH2  0   0.186    6.4074  -0.2626  -2.2991
 OV1  H23  H  HCH3  0   0.213    7.2713  -1.9425  -0.5439
 OV1  H24  H  HCH3  0   0.228    6.1058  -2.7497   0.5045
 OV1  H25  H  HCH3  0   0.234    6.1082  -3.0839  -1.2166
 OV1  H22  H  HCH1  0   0.224    4.2359  -1.5338  -0.5879
 OV1  C26  C  CH1   0  -0.259    6.0772   2.9717   0.9152
 OV1  O7   O  OH1   0  -0.672    5.0911  -1.6914  -3.0463

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
 OV1  C4   C5   single  1.514  0.020  1.514
 OV1  C4   C1   single  1.523  0.020  1.523
 OV1  C9   C7   single  1.524  0.020  1.524
 OV1  C2   C1   single  1.523  0.020  1.523
 OV1  C2   C3   single  1.524  0.020  1.524
 OV1  C5   O1   double  1.222  0.020  1.222
 OV1  C5   N1   single  1.348  0.020  1.348
 OV1  C29  C3   single  1.522  0.020  1.522
 OV1  N1   C6   single  1.438  0.020  1.438
 OV1  C7   C6   single  1.545  0.020  1.545
 OV1  C7   C8   single  1.525  0.020  1.525
 OV1  C6   C10  single  1.527  0.020  1.527
 OV1  O8   S1   double  1.512  0.020  1.512
 OV1  C10  O2   double  1.221  0.020  1.221
 OV1  C10  N2   single  1.343  0.020  1.343
 OV1  N2   C11  single  1.440  0.020  1.440
 OV1  S1   C13  single  1.817  0.020  1.817
 OV1  S1   C14  single  1.802  0.020  1.802
 OV1  C13  C12  single  1.518  0.020  1.518
 OV1  C11  C12  single  1.537  0.020  1.537
 OV1  C11  C15  single  1.528  0.020  1.528
 OV1  O3   C15  double  1.221  0.020  1.221
 OV1  C15  N3   single  1.340  0.020  1.340
 OV1  C27  C26  single  1.526  0.020  1.526
 OV1  N3   C16  single  1.453  0.020  1.453
 OV1  O7   C24  single  1.411  0.020  1.411
 OV1  C26  C28  single  1.526  0.020  1.526
 OV1  C26  C25  single  1.530  0.020  1.530
 OV1  C16  C25  single  1.531  0.020  1.531
 OV1  C16  C17  single  1.540  0.020  1.540
 OV1  C23  C22  single  1.529  0.020  1.529
 OV1  C24  C22  single  1.526  0.020  1.526
 OV1  C22  C17  single  1.538  0.020  1.538
 OV1  C17  O4   single  1.412  0.020  1.412
 OV1  C14  H2   single  0.970  0.020  1.090
 OV1  C14  H3   single  0.970  0.020  1.090
 OV1  C14  H4   single  0.970  0.020  1.090
 OV1  C13  H5   single  0.970  0.020  1.090
 OV1  C13  H6   single  0.970  0.020  1.090
 OV1  C12  H7   single  0.970  0.020  1.090
 OV1  C12  H8   single  0.970  0.020  1.090
 OV1  C11  H9   single  0.970  0.020  1.090
 OV1  N3   H10  single  0.860  0.020  1.020
 OV1  C16  H11  single  0.970  0.020  1.090
 OV1  C25  H12  single  0.970  0.020  1.090
 OV1  C25  H13  single  0.970  0.020  1.090
 OV1  C26  H14  single  0.970  0.020  1.090
 OV1  C28  H15  single  0.970  0.020  1.090
 OV1  C28  H16  single  0.970  0.020  1.090
 OV1  C28  H17  single  0.970  0.020  1.090
 OV1  C27  H18  single  0.970  0.020  1.090
 OV1  C27  H19  single  0.970  0.020  1.090
 OV1  C27  H20  single  0.970  0.020  1.090
 OV1  C17  H21  single  0.970  0.020  1.090
 OV1  C22  H22  single  0.970  0.020  1.090
 OV1  C23  H23  single  0.970  0.020  1.090
 OV1  C23  H24  single  0.970  0.020  1.090
 OV1  C23  H25  single  0.970  0.020  1.090
 OV1  C24  H26  single  0.970  0.020  1.090
 OV1  C24  H27  single  0.970  0.020  1.090
 OV1  O7   H28  single  0.850  0.020  0.980
 OV1  O4   H29  single  0.850  0.020  0.980
 OV1  N2   H30  single  0.860  0.020  1.020
 OV1  C6   H31  single  0.970  0.020  1.090
 OV1  C7   H32  single  0.970  0.020  1.090
 OV1  C9   H33  single  0.970  0.020  1.090
 OV1  C9   H34  single  0.970  0.020  1.090
 OV1  C9   H35  single  0.970  0.020  1.090
 OV1  C8   H36  single  0.970  0.020  1.090
 OV1  C8   H37  single  0.970  0.020  1.090
 OV1  C8   H38  single  0.970  0.020  1.090
 OV1  N1   H39  single  0.860  0.020  1.020
 OV1  C4   H40  single  0.970  0.020  1.090
 OV1  C4   H41  single  0.970  0.020  1.090
 OV1  C1   H42  single  0.970  0.020  1.090
 OV1  C1   H43  single  0.970  0.020  1.090
 OV1  C2   H44  single  0.970  0.020  1.090
 OV1  C2   H45  single  0.970  0.020  1.090
 OV1  C3   H46  single  0.970  0.020  1.090
 OV1  C3   H47  single  0.970  0.020  1.090
 OV1  C29  H48  single  0.970  0.020  1.090
 OV1  C29  H49  single  0.970  0.020  1.090
 OV1  C29  H50  single  0.970  0.020  1.090

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
 OV1  H41  C4   H40  105.93  3.000
 OV1  H41  C4   C1   110.11  3.000
 OV1  H40  C4   C1   109.60  3.000
 OV1  H41  C4   C5   110.20  3.000
 OV1  H40  C4   C5   107.38  3.000
 OV1  C1   C4   C5   113.32  3.000
 OV1  N1   C5   O1   123.13  3.000
 OV1  N1   C5   C4   114.49  3.000
 OV1  O1   C5   C4   122.38  3.000
 OV1  H43  C1   H42  106.39  3.000
 OV1  H43  C1   C2   109.49  3.000
 OV1  H42  C1   C2   109.32  3.000
 OV1  H43  C1   C4   109.75  3.000
 OV1  H42  C1   C4   109.67  3.000
 OV1  C2   C1   C4   112.06  3.000
 OV1  H45  C2   H44  106.01  3.000
 OV1  H45  C2   C3   109.30  3.000
 OV1  H44  C2   C3   109.36  3.000
 OV1  H45  C2   C1   109.52  3.000
 OV1  H44  C2   C1   109.43  3.000
 OV1  C3   C2   C1   112.98  3.000
 OV1  H47  C3   H46  106.04  3.000
 OV1  H47  C3   C29  109.67  3.000
 OV1  H46  C3   C29  109.63  3.000
 OV1  H47  C3   C2   109.31  3.000
 OV1  H46  C3   C2   109.28  3.000
 OV1  C29  C3   C2   112.69  3.000
 OV1  H50  C29  H49  107.62  3.000
 OV1  H50  C29  H48  107.65  3.000
 OV1  H49  C29  H48  107.57  3.000
 OV1  H50  C29  C3   111.67  3.000
 OV1  H49  C29  C3   111.07  3.000
 OV1  H48  C29  C3   111.08  3.000
 OV1  H39  N1   C6   117.31  3.000
 OV1  H39  N1   C5   118.02  3.000
 OV1  C6   N1   C5   124.25  3.000
 OV1  H31  C6   C7   107.72  3.000
 OV1  H31  C6   C10  108.34  3.000
 OV1  C7   C6   C10  111.07  3.000
 OV1  H31  C6   N1   107.48  3.000
 OV1  C10  C6   N1   109.49  3.000
 OV1  C7   C6   N1   112.57  3.000
 OV1  N2   C10  O2   123.78  3.000
 OV1  N2   C10  C6   113.90  3.000
 OV1  O2   C10  C6   122.31  3.000
 OV1  H32  C7   C9   107.89  3.000
 OV1  H32  C7   C8   108.36  3.000
 OV1  C9   C7   C8   110.75  3.000
 OV1  H32  C7   C6   106.75  3.000
 OV1  C8   C7   C6   112.58  3.000
 OV1  C9   C7   C6   110.30  3.000
 OV1  H38  C8   H37  107.08  3.000
 OV1  H38  C8   H36  108.07  3.000
 OV1  H37  C8   H36  107.12  3.000
 OV1  H38  C8   C7   111.36  3.000
 OV1  H37  C8   C7   110.09  3.000
 OV1  H36  C8   C7   112.86  3.000
 OV1  H35  C9   H34  107.86  3.000
 OV1  H35  C9   H33  107.99  3.000
 OV1  H34  C9   H33  107.47  3.000
 OV1  H35  C9   C7   111.84  3.000
 OV1  H34  C9   C7   110.30  3.000
 OV1  H33  C9   C7   111.20  3.000
 OV1  H30  N2   C11  116.68  3.000
 OV1  H30  N2   C10  119.05  3.000
 OV1  C11  N2   C10  124.25  3.000
 OV1  H9   C11  C15  110.24  3.000
 OV1  H9   C11  C12  109.41  3.000
 OV1  C15  C11  C12  108.30  3.000
 OV1  H9   C11  N2   107.96  3.000
 OV1  C15  C11  N2   109.13  3.000
 OV1  C12  C11  N2   111.80  3.000
 OV1  H8   C12  H7   107.24  3.000
 OV1  H8   C12  C13  109.84  3.000
 OV1  H7   C12  C13  109.77  3.000
 OV1  H8   C12  C11  108.93  3.000
 OV1  H7   C12  C11  108.95  3.000
 OV1  C13  C12  C11  111.99  3.000
 OV1  H6   C13  H5   109.16  3.000
 OV1  H6   C13  S1   107.28  3.000
 OV1  H5   C13  S1   107.13  3.000
 OV1  H6   C13  C12  111.63  3.000
 OV1  H5   C13  C12  111.84  3.000
 OV1  S1   C13  C12  109.61  3.000
 OV1  C14  S1   O8   106.73  3.000
 OV1  C14  S1   C13   96.99  3.000
 OV1  O8   S1   C13  106.24  3.000
 OV1  H4   C14  H3   110.48  3.000
 OV1  H4   C14  H2   110.03  3.000
 OV1  H3   C14  H2   109.32  3.000
 OV1  H4   C14  S1   109.76  3.000
 OV1  H3   C14  S1   109.58  3.000
 OV1  H2   C14  S1   107.62  3.000
 OV1  N3   C15  O3   124.77  3.000
 OV1  N3   C15  C11  114.25  3.000
 OV1  O3   C15  C11  120.91  3.000
 OV1  H10  N3   C16  117.02  3.000
 OV1  H10  N3   C15  117.55  3.000
 OV1  C16  N3   C15  125.21  3.000
 OV1  H29  O4   C17  108.92  3.000
 OV1  H11  C16  C25  108.50  3.000
 OV1  H11  C16  C17  109.12  3.000
 OV1  C25  C16  C17  112.95  3.000
 OV1  H11  C16  N3   106.82  3.000
 OV1  C17  C16  N3   110.49  3.000
 OV1  C25  C16  N3   108.77  3.000
 OV1  H21  C17  C22  107.06  3.000
 OV1  H21  C17  C16  107.63  3.000
 OV1  C22  C17  C16  114.33  3.000
 OV1  H21  C17  O4   105.24  3.000
 OV1  C22  C17  O4   112.12  3.000
 OV1  C16  C17  O4   109.92  3.000
 OV1  H17  C28  H16  107.13  3.000
 OV1  H17  C28  H15  107.61  3.000
 OV1  H16  C28  H15  107.61  3.000
 OV1  H17  C28  C26  112.58  3.000
 OV1  H16  C28  C26  110.77  3.000
 OV1  H15  C28  C26  110.92  3.000
 OV1  H20  C27  H19  107.74  3.000
 OV1  H20  C27  H18  107.75  3.000
 OV1  H19  C27  H18  107.72  3.000
 OV1  H20  C27  C26  111.27  3.000
 OV1  H19  C27  C26  111.32  3.000
 OV1  H18  C27  C26  110.87  3.000
 OV1  H13  C25  H12  106.34  3.000
 OV1  H13  C25  C26  108.83  3.000
 OV1  H12  C25  C26  108.63  3.000
 OV1  H13  C25  C16  109.25  3.000
 OV1  H12  C25  C16  107.62  3.000
 OV1  C26  C25  C16  115.76  3.000
 OV1  H27  C24  H26  107.06  3.000
 OV1  H27  C24  C22  108.53  3.000
 OV1  H26  C24  C22  110.54  3.000
 OV1  H27  C24  O7   111.38  3.000
 OV1  H26  C24  O7   110.19  3.000
 OV1  C22  C24  O7   109.12  3.000
 OV1  H25  C23  H24  107.28  3.000
 OV1  H25  C23  H23  107.82  3.000
 OV1  H24  C23  H23  107.84  3.000
 OV1  H25  C23  C22  110.82  3.000
 OV1  H24  C23  C22  112.15  3.000
 OV1  H23  C23  C22  110.74  3.000
 OV1  H22  C22  C23  108.52  3.000
 OV1  H22  C22  C24  107.93  3.000
 OV1  C23  C22  C24  110.34  3.000
 OV1  H22  C22  C17  108.71  3.000
 OV1  C24  C22  C17  110.30  3.000
 OV1  C23  C22  C17  110.95  3.000
 OV1  H14  C26  C25  108.74  3.000
 OV1  H14  C26  C27  107.46  3.000
 OV1  C25  C26  C27  109.47  3.000
 OV1  H14  C26  C28  108.10  3.000
 OV1  C25  C26  C28  112.33  3.000
 OV1  C27  C26  C28  110.59  3.000
 OV1  H28  O7   C24  107.95  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
 OV1  CONST_01  C6   N1   C5   C4    180.00   0.0  0
 OV1  CONST_02  C6   N1   C5   O1      0.00   0.0  0
 OV1  CONST_03  C11  N2   C10  C6    180.00   0.0  0
 OV1  CONST_04  C11  N2   C10  O2      0.00   0.0  0
 OV1  CONST_05  C16  N3   C15  C11   180.00   0.0  0
 OV1  CONST_06  C16  N3   C15  O3      0.00   0.0  0
 OV1  CONST_07  H39  N1   C5   C4      0.00   0.0  0
 OV1  CONST_08  H39  N1   C5   O1    180.00   0.0  0
 OV1  CONST_09  H30  N2   C10  C6      0.00   0.0  0
 OV1  CONST_10  H30  N2   C10  O2    180.00   0.0  0
 OV1  CONST_11  H10  N3   C15  C11     0.00   0.0  0
 OV1  CONST_12  H10  N3   C15  O3    180.00   0.0  0
 OV1  Var_01    C3   C2   C1   C4   -179.80  30.0  1
 OV1  Var_02    C2   C1   C4   C5   -179.94  30.0  3
 OV1  Var_03    C1   C4   C5   O1    -32.82  30.0  1
 OV1  Var_04    N1   C5   C4   C1    147.86  30.0  3
 OV1  Var_05    C29  C3   C2   C1   -179.74  30.0  3
 OV1  Var_06    S1   C13  C12  C11   177.16  30.0  1
 OV1  Var_07    O8   S1   C13  C12   -64.96  30.0  1
 OV1  Var_08    C14  S1   C13  C12  -174.70  30.0  1
 OV1  Var_09    C27  C26  C25  C16  -179.69  30.0  2
 OV1  Var_10    C28  C26  C25  C16    57.04  30.0  2
 OV1  Var_11    H44  C2   C1   C4    -57.69  30.0  1
 OV1  Var_12    H45  C2   C1   C4     58.11  30.0  1
 OV1  Var_13    H42  C1   C4   C5    -58.34  30.0  3
 OV1  Var_14    H43  C1   C4   C5     58.19  30.0  3
 OV1  Var_15    H40  C4   C5   O1     88.36  30.0  1
 OV1  Var_16    H41  C4   C5   O1   -156.71  30.0  1
 OV1  Var_17    H46  C3   C2   C1    -57.59  30.0  3
 OV1  Var_18    H47  C3   C2   C1     58.05  30.0  3
 OV1  Var_19    H40  C4   C1   C2     60.14  30.0  1
 OV1  Var_20    H41  C4   C1   C2    -56.00  30.0  1
 OV1  Var_21    H48  C29  C3   C2    -59.90  30.0  3
 OV1  Var_22    H49  C29  C3   C2     59.78  30.0  3
 OV1  Var_23    H50  C29  C3   C2    179.91  30.0  3
 OV1  Var_24    H42  C1   C2   C3     58.40  30.0  3
 OV1  Var_25    H43  C1   C2   C3    -57.78  30.0  3
 OV1  Var_26    H44  C2   C3   C29    58.12  30.0  1
 OV1  Var_27    H45  C2   C3   C29   -57.53  30.0  1
 OV1  Var_28    H40  C4   C5   N1    -90.96  30.0  1
 OV1  Var_29    H41  C4   C5   N1     23.97  30.0  1
 OV1  Var_30    H33  C9   C7   C6     66.90  30.0  3
 OV1  Var_31    H34  C9   C7   C6   -173.96  30.0  3
 OV1  Var_32    H35  C9   C7   C6    -53.92  30.0  3
 OV1  Var_33    H36  C8   C7   C6     61.30  30.0  3
 OV1  Var_34    H37  C8   C7   C6   -179.07  30.0  3
 OV1  Var_35    H38  C8   C7   C6    -60.46  30.0  3
 OV1  Var_36    H33  C9   C7   C8    -58.41  30.0  3
 OV1  Var_37    H34  C9   C7   C8     60.72  30.0  3
 OV1  Var_38    H35  C9   C7   C8   -179.23  30.0  3
 OV1  Var_39    H36  C8   C7   C9   -174.69  30.0  3
 OV1  Var_40    H37  C8   C7   C9    -55.05  30.0  3
 OV1  Var_41    H38  C8   C7   C9     63.56  30.0  3
 OV1  Var_42    H5   C13  C12  C11    58.50  30.0  1
 OV1  Var_43    H6   C13  C12  C11   -64.13  30.0  1
 OV1  Var_44    H2   C14  S1   C13   176.09  30.0  3
 OV1  Var_45    H3   C14  S1   C13   -65.13  30.0  3
 OV1  Var_46    H4   C14  S1   C13    56.36  30.0  3
 OV1  Var_47    H7   C12  C13  S1    -61.69  30.0  3
 OV1  Var_48    H8   C12  C13  S1     55.99  30.0  3
 OV1  Var_49    H5   C13  S1   O8     56.57  30.0  3
 OV1  Var_50    H6   C13  S1   O8    173.67  30.0  3
 OV1  Var_51    H2   C14  S1   O8     66.76  30.0  3
 OV1  Var_52    H3   C14  S1   O8   -174.46  30.0  3
 OV1  Var_53    H4   C14  S1   O8    -52.97  30.0  3
 OV1  Var_54    H5   C13  S1   C14   -53.17  30.0  3
 OV1  Var_55    H6   C13  S1   C14    63.93  30.0  3
 OV1  Var_56    H14  C26  C25  C16   -62.57  30.0  2
 OV1  Var_57    H18  C27  C26  C28    62.47  30.0  3
 OV1  Var_58    H19  C27  C26  C28  -177.63  30.0  3
 OV1  Var_59    H20  C27  C26  C28   -57.43  30.0  3
 OV1  Var_60    H12  C25  C26  C28   -64.11  30.0  3
 OV1  Var_61    H13  C25  C26  C28  -179.50  30.0  3
 OV1  Var_62    H15  C28  C26  C27   -63.60  30.0  3
 OV1  Var_63    H16  C28  C26  C27    55.82  30.0  3
 OV1  Var_64    H17  C28  C26  C27   175.75  30.0  3
 OV1  Var_65    H12  C25  C26  C27    59.15  30.0  3
 OV1  Var_66    H13  C25  C26  C27   -56.23  30.0  3
 OV1  Var_67    H18  C27  C26  C25   -61.82  30.0  3
 OV1  Var_68    H19  C27  C26  C25    58.08  30.0  3
 OV1  Var_69    H20  C27  C26  C25   178.28  30.0  3
 OV1  Var_70    H15  C28  C26  C25    59.03  30.0  3
 OV1  Var_71    H16  C28  C26  C25   178.46  30.0  3
 OV1  Var_72    H17  C28  C26  C25   -61.62  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
 OV1  chir_01  C6   N1   C7   C10  negativ
 OV1  chir_02  C11  N2   C12  C15  negativ
 OV1  chir_04  C16  N3   C25  C17  negativ
 OV1  chir_05  C17  O4   C16  C22  positiv
 OV1  chir_06  C22  C17  C24  C23  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
 OV1  plan-1  C4   0.020
 OV1  plan-1  C5   0.020
 OV1  plan-1  O1   0.020
 OV1  plan-1  N1   0.020
 OV1  plan-1  C6   0.020
 OV1  plan-1  H39  0.020
 OV1  plan-2  C6   0.020
 OV1  plan-2  C10  0.020
 OV1  plan-2  O2   0.020
 OV1  plan-2  N2   0.020
 OV1  plan-2  C11  0.020
 OV1  plan-2  H30  0.020
 OV1  plan-3  C11  0.020
 OV1  plan-3  C15  0.020
 OV1  plan-3  O3   0.020
 OV1  plan-3  N3   0.020
 OV1  plan-3  C16  0.020
 OV1  plan-3  H10  0.020
 OV1  plan-4  C13  0.020
 OV1  plan-4  S1   0.020
 OV1  plan-4  O8   0.020
 OV1  plan-4  C14  0.020

