# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 19:31:32 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)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
 OV2  OV2  N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide  peptide  89  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OV2
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
 OV2  C4   C  CH2   0  -0.585   5.8442  -0.3849   0.4052
 OV2  C5   C  C     0   0.569   4.6553  -0.3955  -0.5319
 OV2  O1   O  O     0  -0.497   4.6763   0.1554  -1.6230
 OV2  C1   C  CH2   0  -0.413   7.1832  -0.3934  -0.3199
 OV2  C2   C  CH2   0  -0.410   8.3587  -0.3798   0.6488
 OV2  C3   C  CH2   0  -0.420   9.7100  -0.3835  -0.0554
 OV2  C29  C  CH3   0  -0.662  10.8800  -0.3755   0.9187
 OV2  N1   N  NH1   0  -0.635   3.5764  -1.0490  -0.0563
 OV2  C6   C  CH1   0  -0.223   2.3053  -1.1111  -0.7246
 OV2  C10  C  C     0   0.565   1.2147  -0.5856   0.2067
 OV2  O2   O  O     0  -0.482   1.3700  -0.5146   1.4156
 OV2  C7   C  CH1   0  -0.227   1.9705  -2.5332  -1.2277
 OV2  C8   C  CH3   0  -0.668   1.8480  -3.5423  -0.0912
 OV2  C9   C  CH3   0  -0.655   3.0067  -2.9905  -2.2470
 OV2  C15  C  C     0   0.578  -2.3203  -0.4911  -0.2763
 OV2  C14  C  C     0   0.579  -0.3404   4.0746   0.3391
 OV2  N2   N  NH1   0  -0.626   0.0819  -0.2355  -0.4239
 OV2  O8   O  O     0  -0.504  -1.3626   4.5132  -0.1738
 OV2  N3   N  NT    0  -0.454   0.6581   4.8807   0.7624
 OV2  C30  C  CH3   0  -0.526   0.6024   6.3057   0.5120
 OV2  C31  C  CH3   0  -0.526   1.9305   4.3920   1.2509
 OV2  C11  C  CH1   0  -0.240  -1.0958   0.2608   0.2403
 OV2  C12  C  CH2   0  -0.399  -1.3021   1.7630  -0.0041
 OV2  N4   N  NH1   0  -0.645  -3.3239  -0.5782   0.6097
 OV2  O4   O  OH1   0  -0.664  -5.7600   0.7272   1.3611
 OV2  C16  C  CH1   0  -0.129  -4.6291  -1.1598   0.3495
 OV2  C17  C  CH1   0   0.082  -5.6916  -0.0544   0.1866
 OV2  C28  C  CH3   0  -0.652  -4.5281  -4.1774   2.8154
 OV2  C27  C  CH3   0  -0.669  -3.8267  -4.1157   0.4073
 OV2  C25  C  CH2   0  -0.413  -5.0049  -2.1311   1.4665
 OV2  C24  C  CH2   0  -0.136  -5.6461  -0.0234  -2.3327
 OV2  C23  C  CH3   0  -0.649  -6.5548   1.9486  -1.0762
 OV2  C22  C  CH1   0  -0.325  -5.5242   0.8203  -1.0678
 OV2  H42  H  HCH2  0   0.269   5.7664   0.5170   1.0232
 OV2  H43  H  HCH2  0   0.249   5.7863  -1.2289   1.0978
 OV2  H44  H  HCH2  0   0.221   7.2504  -1.2792  -0.9590
 OV2  H45  H  HCH2  0   0.223   7.2481   0.4715  -0.9839
 OV2  H46  H  HCH2  0   0.210   8.2883   0.5024   1.2952
 OV2  H47  H  HCH2  0   0.210   8.2945  -1.2479   1.3144
 OV2  H48  H  HCH2  0   0.212   9.7773  -1.2625  -0.7041
 OV2  H49  H  HCH2  0   0.212   9.7755   0.4860  -0.7168
 OV2  H50  H  HCH3  0   0.216  10.8537   0.5096   1.5569
 OV2  H51  H  HCH3  0   0.216  10.8552  -1.2517   1.5691
 OV2  H52  H  HCH3  0   0.226  11.8379  -0.3783   0.3972
 OV2  H41  H  HNH1  0   0.396   3.6227  -1.4167   0.8803
 OV2  H33  H  HCH1  0   0.287   2.3591  -0.4543  -1.5955
 OV2  H34  H  HCH1  0   0.234   1.0030  -2.4696  -1.7367
 OV2  H38  H  HCH3  0   0.234   1.0552  -3.2917   0.6148
 OV2  H39  H  HCH3  0   0.240   1.6207  -4.5309  -0.4912
 OV2  H40  H  HCH3  0   0.221   2.7830  -3.6290   0.4661
 OV2  H35  H  HCH3  0   0.236   2.7143  -3.9470  -2.6823
 OV2  H36  H  HCH3  0   0.231   3.1181  -2.2728  -3.0606
 OV2  H37  H  HCH3  0   0.222   3.9840  -3.1271  -1.7813
 OV2  H7   H  HCH2  0   0.270   0.7877   2.2784   0.0530
 OV2  H8   H  HCH2  0   0.275  -0.0093   2.3700   1.6028
 OV2  H32  H  HNH1  0   0.402   0.0395  -0.3066  -1.4296
 OV2  H4   H  HCH3  0   0.257  -0.4101   6.6144   0.2754
 OV2  H5   H  HCH3  0   0.241   0.9338   6.8471   1.3983
 OV2  H6   H  HCH3  0   0.237   1.2547   6.5870  -0.3188
 OV2  H1   H  HCH3  0   0.241   2.6550   4.2556   0.4434
 OV2  H2   H  HCH3  0   0.253   2.3428   5.1168   1.9517
 OV2  H3   H  HCH3  0   0.257   1.8288   3.4530   1.7873
 OV2  H11  H  HCH1  0   0.281  -0.9706   0.0862   1.3106
 OV2  H9   H  HCH2  0   0.244  -2.2347   2.0697   0.4740
 OV2  H10  H  HCH2  0   0.247  -1.4247   1.9359  -1.0762
 OV2  H12  H  HNH1  0   0.401  -3.1343  -0.2899   1.5580
 OV2  H31  H  HOH1  0   0.438  -4.9824   1.2951   1.3949
 OV2  H30  H  HOH1  0   0.453  -5.5645   0.2538  -4.2467
 OV2  H13  H  HCH1  0   0.264  -4.5618  -1.7196  -0.5834
 OV2  H23  H  HCH1  0   0.225  -6.6636  -0.5573   0.1160
 OV2  H16  H  HCH1  0   0.215  -3.0605  -2.8822   1.9728
 OV2  H17  H  HCH3  0   0.213  -5.4923  -4.6292   2.5697
 OV2  H18  H  HCH3  0   0.226  -3.8269  -4.9882   3.0198
 OV2  H19  H  HCH3  0   0.224  -4.6553  -3.6067   3.7372
 OV2  H20  H  HCH3  0   0.229  -3.2027  -4.9878   0.6097
 OV2  H21  H  HCH3  0   0.214  -4.7815  -4.4745   0.0148
 OV2  H22  H  HCH3  0   0.230  -3.3361  -3.5449  -0.3818
 OV2  H14  H  HCH2  0   0.232  -5.1123  -1.5817   2.4068
 OV2  H15  H  HCH2  0   0.227  -5.9953  -2.5365   1.2326
 OV2  H28  H  HCH2  0   0.212  -4.8822  -0.8064  -2.3424
 OV2  H29  H  HCH2  0   0.184  -6.6250  -0.5258  -2.3289
 OV2  H25  H  HCH3  0   0.212  -7.5706   1.5448  -1.0744
 OV2  H26  H  HCH3  0   0.229  -6.4545   2.5980  -0.2086
 OV2  H27  H  HCH3  0   0.234  -6.4477   2.5723  -1.9617
 OV2  H24  H  HCH1  0   0.222  -4.5203   1.2674  -1.0542
 OV2  O3   O  O     0  -0.480  -2.3665  -0.9091  -1.4223
 OV2  C13  C  CH2   0  -0.611  -0.1441   2.5830   0.5379
 OV2  C26  C  CH1   0  -0.228  -4.0316  -3.2931   1.6754
 OV2  O7   O  OH1   0  -0.673  -5.5017   0.8082  -3.4641

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
 OV2  C22  C17  single  1.538  0.020  1.538
 OV2  C22  C24  single  1.525  0.020  1.525
 OV2  C22  C23  single  1.528  0.020  1.528
 OV2  C17  O4   single  1.412  0.020  1.412
 OV2  C17  C16  single  1.542  0.020  1.542
 OV2  C24  O7   single  1.412  0.020  1.412
 OV2  C25  C26  single  1.530  0.020  1.530
 OV2  C25  C16  single  1.527  0.020  1.527
 OV2  C27  C26  single  1.525  0.020  1.525
 OV2  C26  C28  single  1.526  0.020  1.526
 OV2  C16  N4   single  1.452  0.020  1.452
 OV2  N4   C15  single  1.342  0.020  1.342
 OV2  C15  O3   double  1.221  0.020  1.221
 OV2  C15  C11  single  1.527  0.020  1.527
 OV2  C12  C11  single  1.536  0.020  1.536
 OV2  C12  C13  single  1.519  0.020  1.519
 OV2  C11  N2   single  1.440  0.020  1.440
 OV2  O8   C14  double  1.225  0.020  1.225
 OV2  C31  N3   single  1.448  0.020  1.448
 OV2  C14  N3   single  1.351  0.020  1.351
 OV2  C14  C13  single  1.517  0.020  1.517
 OV2  N3   C30  single  1.448  0.020  1.448
 OV2  N2   C10  single  1.343  0.020  1.343
 OV2  O2   C10  double  1.221  0.020  1.221
 OV2  C8   C7   single  1.525  0.020  1.525
 OV2  C10  C6   single  1.527  0.020  1.527
 OV2  C7   C6   single  1.545  0.020  1.545
 OV2  C7   C9   single  1.524  0.020  1.524
 OV2  C6   N1   single  1.437  0.020  1.437
 OV2  N1   C5   single  1.348  0.020  1.348
 OV2  O1   C5   double  1.222  0.020  1.222
 OV2  C5   C4   single  1.514  0.020  1.514
 OV2  C4   C1   single  1.523  0.020  1.523
 OV2  C1   C2   single  1.523  0.020  1.523
 OV2  C2   C3   single  1.524  0.020  1.524
 OV2  C3   C29  single  1.522  0.020  1.522
 OV2  C31  H1   single  0.970  0.020  1.090
 OV2  C31  H2   single  0.970  0.020  1.090
 OV2  C31  H3   single  0.970  0.020  1.090
 OV2  C30  H4   single  0.970  0.020  1.090
 OV2  C30  H5   single  0.970  0.020  1.090
 OV2  C30  H6   single  0.970  0.020  1.090
 OV2  C13  H7   single  0.970  0.020  1.090
 OV2  C13  H8   single  0.970  0.020  1.090
 OV2  C12  H9   single  0.970  0.020  1.090
 OV2  C12  H10  single  0.970  0.020  1.090
 OV2  C11  H11  single  0.970  0.020  1.090
 OV2  N4   H12  single  0.860  0.020  1.020
 OV2  C16  H13  single  0.970  0.020  1.090
 OV2  C25  H14  single  0.970  0.020  1.090
 OV2  C25  H15  single  0.970  0.020  1.090
 OV2  C26  H16  single  0.970  0.020  1.090
 OV2  C28  H17  single  0.970  0.020  1.090
 OV2  C28  H18  single  0.970  0.020  1.090
 OV2  C28  H19  single  0.970  0.020  1.090
 OV2  C27  H20  single  0.970  0.020  1.090
 OV2  C27  H21  single  0.970  0.020  1.090
 OV2  C27  H22  single  0.970  0.020  1.090
 OV2  C17  H23  single  0.970  0.020  1.090
 OV2  C22  H24  single  0.970  0.020  1.090
 OV2  C23  H25  single  0.970  0.020  1.090
 OV2  C23  H26  single  0.970  0.020  1.090
 OV2  C23  H27  single  0.970  0.020  1.090
 OV2  C24  H28  single  0.970  0.020  1.090
 OV2  C24  H29  single  0.970  0.020  1.090
 OV2  O7   H30  single  0.850  0.020  0.980
 OV2  O4   H31  single  0.850  0.020  0.980
 OV2  N2   H32  single  0.860  0.020  1.020
 OV2  C6   H33  single  0.970  0.020  1.090
 OV2  C7   H34  single  0.970  0.020  1.090
 OV2  C9   H35  single  0.970  0.020  1.090
 OV2  C9   H36  single  0.970  0.020  1.090
 OV2  C9   H37  single  0.970  0.020  1.090
 OV2  C8   H38  single  0.970  0.020  1.090
 OV2  C8   H39  single  0.970  0.020  1.090
 OV2  C8   H40  single  0.970  0.020  1.090
 OV2  N1   H41  single  0.860  0.020  1.020
 OV2  C4   H42  single  0.970  0.020  1.090
 OV2  C4   H43  single  0.970  0.020  1.090
 OV2  C1   H44  single  0.970  0.020  1.090
 OV2  C1   H45  single  0.970  0.020  1.090
 OV2  C2   H46  single  0.970  0.020  1.090
 OV2  C2   H47  single  0.970  0.020  1.090
 OV2  C3   H48  single  0.970  0.020  1.090
 OV2  C3   H49  single  0.970  0.020  1.090
 OV2  C29  H50  single  0.970  0.020  1.090
 OV2  C29  H51  single  0.970  0.020  1.090
 OV2  C29  H52  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
 OV2  H43  C4   H42  105.92  3.000
 OV2  H43  C4   C1   110.11  3.000
 OV2  H42  C4   C1   109.60  3.000
 OV2  H43  C4   C5   110.19  3.000
 OV2  H42  C4   C5   107.40  3.000
 OV2  C1   C4   C5   113.32  3.000
 OV2  N1   C5   O1   123.17  3.000
 OV2  O1   C5   C4   122.40  3.000
 OV2  N1   C5   C4   114.43  3.000
 OV2  H45  C1   H44  106.39  3.000
 OV2  H45  C1   C2   109.50  3.000
 OV2  H44  C1   C2   109.34  3.000
 OV2  H45  C1   C4   109.71  3.000
 OV2  H44  C1   C4   109.67  3.000
 OV2  C2   C1   C4   112.07  3.000
 OV2  H47  C2   H46  106.01  3.000
 OV2  H47  C2   C3   109.31  3.000
 OV2  H46  C2   C3   109.36  3.000
 OV2  H47  C2   C1   109.51  3.000
 OV2  H46  C2   C1   109.43  3.000
 OV2  C3   C2   C1   112.98  3.000
 OV2  H49  C3   H48  106.03  3.000
 OV2  H49  C3   C29  109.66  3.000
 OV2  H48  C3   C29  109.65  3.000
 OV2  H49  C3   C2   109.30  3.000
 OV2  H48  C3   C2   109.29  3.000
 OV2  C29  C3   C2   112.70  3.000
 OV2  H52  C29  H51  107.63  3.000
 OV2  H52  C29  H50  107.63  3.000
 OV2  H51  C29  H50  107.57  3.000
 OV2  H52  C29  C3   111.66  3.000
 OV2  H51  C29  C3   111.07  3.000
 OV2  H50  C29  C3   111.09  3.000
 OV2  H41  N1   C6   117.21  3.000
 OV2  H41  N1   C5   117.92  3.000
 OV2  C6   N1   C5   124.38  3.000
 OV2  H33  C6   C7   107.73  3.000
 OV2  H33  C6   C10  108.32  3.000
 OV2  C7   C6   C10  111.13  3.000
 OV2  H33  C6   N1   107.53  3.000
 OV2  C7   C6   N1   112.51  3.000
 OV2  C10  C6   N1   109.45  3.000
 OV2  N2   C10  O2   123.86  3.000
 OV2  O2   C10  C6   122.20  3.000
 OV2  N2   C10  C6   113.93  3.000
 OV2  H34  C7   C9   107.90  3.000
 OV2  H34  C7   C8   108.30  3.000
 OV2  C9   C7   C8   110.77  3.000
 OV2  H34  C7   C6   106.82  3.000
 OV2  C9   C7   C6   110.28  3.000
 OV2  C8   C7   C6   112.57  3.000
 OV2  H40  C8   H39  107.08  3.000
 OV2  H40  C8   H38  108.07  3.000
 OV2  H39  C8   H38  107.11  3.000
 OV2  H40  C8   C7   111.36  3.000
 OV2  H39  C8   C7   110.08  3.000
 OV2  H38  C8   C7   112.88  3.000
 OV2  H37  C9   H36  108.01  3.000
 OV2  H37  C9   H35  107.50  3.000
 OV2  H36  C9   H35  107.86  3.000
 OV2  H37  C9   C7   111.17  3.000
 OV2  H36  C9   C7   111.78  3.000
 OV2  H35  C9   C7   110.36  3.000
 OV2  N4   C15  O3   124.71  3.000
 OV2  O3   C15  C11  121.10  3.000
 OV2  N4   C15  C11  114.11  3.000
 OV2  N3   C14  O8   122.29  3.000
 OV2  N3   C14  C13  116.73  3.000
 OV2  O8   C14  C13  120.98  3.000
 OV2  H32  N2   C11  116.71  3.000
 OV2  H32  N2   C10  119.02  3.000
 OV2  C11  N2   C10  124.27  3.000
 OV2  C31  N3   C30  115.11  3.000
 OV2  C30  N3   C14  120.30  3.000
 OV2  C31  N3   C14  123.62  3.000
 OV2  H6   C30  H5   107.98  3.000
 OV2  H6   C30  H4   108.55  3.000
 OV2  H5   C30  H4   108.65  3.000
 OV2  H6   C30  N3   111.21  3.000
 OV2  H5   C30  N3   109.66  3.000
 OV2  H4   C30  N3   110.72  3.000
 OV2  H3   C31  H2   107.04  3.000
 OV2  H3   C31  H1   108.60  3.000
 OV2  H2   C31  H1   107.90  3.000
 OV2  H3   C31  N3   112.09  3.000
 OV2  H2   C31  N3   108.97  3.000
 OV2  H1   C31  N3   112.04  3.000
 OV2  H11  C11  C12  109.14  3.000
 OV2  H11  C11  N2   107.65  3.000
 OV2  C12  C11  N2   111.93  3.000
 OV2  H11  C11  C15  110.17  3.000
 OV2  N2   C11  C15  109.27  3.000
 OV2  C12  C11  C15  108.67  3.000
 OV2  H10  C12  H9   106.82  3.000
 OV2  H10  C12  C11  109.02  3.000
 OV2  H9   C12  C11  108.65  3.000
 OV2  H10  C12  C13  110.50  3.000
 OV2  H9   C12  C13  110.07  3.000
 OV2  C11  C12  C13  111.64  3.000
 OV2  H12  N4   C16  116.84  3.000
 OV2  H12  N4   C15  117.49  3.000
 OV2  C16  N4   C15  125.45  3.000
 OV2  H31  O4   C17  108.44  3.000
 OV2  H13  C16  C25  108.33  3.000
 OV2  H13  C16  C17  108.68  3.000
 OV2  C25  C16  C17  111.32  3.000
 OV2  H13  C16  N4   107.66  3.000
 OV2  C25  C16  N4   110.17  3.000
 OV2  C17  C16  N4   110.56  3.000
 OV2  H23  C17  C22  107.74  3.000
 OV2  H23  C17  C16  106.79  3.000
 OV2  C22  C17  C16  114.76  3.000
 OV2  H23  C17  O4   105.33  3.000
 OV2  C16  C17  O4   110.01  3.000
 OV2  C22  C17  O4   111.63  3.000
 OV2  H19  C28  H18  107.77  3.000
 OV2  H19  C28  H17  107.65  3.000
 OV2  H18  C28  H17  107.57  3.000
 OV2  H19  C28  C26  111.46  3.000
 OV2  H18  C28  C26  111.19  3.000
 OV2  H17  C28  C26  111.02  3.000
 OV2  H22  C27  H21  107.75  3.000
 OV2  H22  C27  H20  107.17  3.000
 OV2  H21  C27  H20  107.69  3.000
 OV2  H22  C27  C26  112.32  3.000
 OV2  H21  C27  C26  110.99  3.000
 OV2  H20  C27  C26  110.71  3.000
 OV2  H15  C25  H14  106.29  3.000
 OV2  H15  C25  C26  108.86  3.000
 OV2  H14  C25  C26  109.05  3.000
 OV2  H15  C25  C16  107.56  3.000
 OV2  H14  C25  C16  109.47  3.000
 OV2  C26  C25  C16  115.23  3.000
 OV2  H29  C24  H28  107.13  3.000
 OV2  H29  C24  C22  108.71  3.000
 OV2  H28  C24  C22  110.33  3.000
 OV2  H29  C24  O7   111.27  3.000
 OV2  H28  C24  O7   110.07  3.000
 OV2  C22  C24  O7   109.30  3.000
 OV2  H27  C23  H26  107.31  3.000
 OV2  H27  C23  H25  107.72  3.000
 OV2  H26  C23  H25  107.74  3.000
 OV2  H27  C23  C22  111.18  3.000
 OV2  H26  C23  C22  111.97  3.000
 OV2  H25  C23  C22  110.73  3.000
 OV2  H24  C22  C23  108.41  3.000
 OV2  H24  C22  C24  107.95  3.000
 OV2  C23  C22  C24  110.48  3.000
 OV2  H24  C22  C17  108.70  3.000
 OV2  C23  C22  C17  110.54  3.000
 OV2  C24  C22  C17  110.67  3.000
 OV2  H8   C13  H7   105.81  3.000
 OV2  H8   C13  C12  109.64  3.000
 OV2  H7   C13  C12  109.93  3.000
 OV2  H8   C13  C14  109.56  3.000
 OV2  H7   C13  C14  109.02  3.000
 OV2  C12  C13  C14  112.66  3.000
 OV2  H16  C26  C25  108.43  3.000
 OV2  H16  C26  C27  107.99  3.000
 OV2  C25  C26  C27  112.43  3.000
 OV2  H16  C26  C28  107.64  3.000
 OV2  C27  C26  C28  110.63  3.000
 OV2  C25  C26  C28  109.58  3.000
 OV2  H30  O7   C24  107.82  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
 OV2  CONST_01  C6   N1   C5   C4    180.00   0.0  0
 OV2  CONST_02  C6   N1   C5   O1      0.00   0.0  0
 OV2  CONST_03  C11  N2   C10  C6    180.00   0.0  0
 OV2  CONST_04  C11  N2   C10  O2      0.00   0.0  0
 OV2  CONST_05  C31  N3   C14  C13     0.00   0.0  0
 OV2  CONST_06  C30  N3   C14  C13   180.00   0.0  0
 OV2  CONST_07  C31  N3   C14  O8    180.00   0.0  0
 OV2  CONST_08  C30  N3   C14  O8      0.00   0.0  0
 OV2  CONST_09  C16  N4   C15  C11   180.00   0.0  0
 OV2  CONST_10  C16  N4   C15  O3      0.00   0.0  0
 OV2  CONST_11  H41  N1   C5   C4      0.00   0.0  0
 OV2  CONST_12  H32  N2   C10  C6      0.00   0.0  0
 OV2  CONST_13  H12  N4   C15  C11     0.00   0.0  0
 OV2  Var_01    C3   C2   C1   C4   -179.82  30.0  3
 OV2  Var_02    C2   C1   C4   C5    179.90  30.0  3
 OV2  Var_03    C1   C4   C5   O1    -33.09  30.0  3
 OV2  Var_04    C29  C3   C2   C1   -179.77  30.0  3
 OV2  Var_05    C11  C12  C13  C14  -178.59  30.0  1
 OV2  Var_06    C12  C13  C14  O8      2.02  30.0  3
 OV2  Var_07    C27  C26  C25  C16   -56.56  30.0  3
 OV2  Var_08    H50  C29  C3   C2    -59.85  30.0  3
 OV2  Var_09    H38  C8   C7   C6     60.89  30.0  3
 OV2  Var_10    H35  C9   C7   C6   -173.91  30.0  3
 OV2  Var_11    H1   C31  N3   C14    88.22  30.0  3
 OV2  Var_12    H4   C30  N3   C14    18.29  30.0  3
 OV2  Var_13    H20  C27  C26  C28   -51.90  30.0  3
 OV2  Var_14    H17  C28  C26  C27   -61.44  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
 OV2  chir_01  C6   C10  C7   N1   positiv
 OV2  chir_02  C11  N2   C12  C15  negativ
 OV2  chir_03  C16  N4   C25  C17  negativ
 OV2  chir_04  C17  O4   C16  C22  positiv
 OV2  chir_05  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
 OV2  plan-1  C4   0.020
 OV2  plan-1  C5   0.020
 OV2  plan-1  O1   0.020
 OV2  plan-1  N1   0.020
 OV2  plan-1  C6   0.020
 OV2  plan-1  H41  0.020
 OV2  plan-2  C6   0.020
 OV2  plan-2  C10  0.020
 OV2  plan-2  O2   0.020
 OV2  plan-2  N2   0.020
 OV2  plan-2  C11  0.020
 OV2  plan-2  H32  0.020
 OV2  plan-3  C15  0.020
 OV2  plan-3  C11  0.020
 OV2  plan-3  N4   0.020
 OV2  plan-3  C16  0.020
 OV2  plan-3  H12  0.020
 OV2  plan-3  O3   0.020
 OV2  plan-4  C14  0.020
 OV2  plan-4  O8   0.020
 OV2  plan-4  N3   0.020
 OV2  plan-4  C30  0.020
 OV2  plan-4  C31  0.020
 OV2  plan-4  C13  0.020

