# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:20:00 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC
#
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
 0VP  0VP  3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol  ligand  75  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0VP
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
 0VP  O1   O  O2    0  -0.473   2.4467   0.8475   0.3501
 0VP  O2   O  OH1   0  -0.670  -6.4627  -1.8385  -1.2521
 0VP  C9   C  CR16  0  -0.255  -2.7397  -0.2304   1.3851
 0VP  C10  C  CH2   0  -0.272   3.6777   1.5236   0.5717
 0VP  C11  C  CR6   0   0.138  -3.1012   0.5888  -0.8435
 0VP  C12  C  CR16  0  -0.391  -4.2297  -0.2278  -0.9192
 0VP  C13  C  CR16  0  -0.321  -3.8601  -1.0371   1.2898
 0VP  C14  C  CR6   0   0.385   1.2980   1.5441   0.4908
 0VP  C15  C  CH2   0  -0.518  -2.7051   1.3996  -2.0465
 0VP  C16  C  CR6   0   0.130  -4.6280  -1.0508   0.1262
 0VP  C17  C  CR16  0  -0.373   0.1163   0.8175   0.3458
 0VP  C18  C  CR6   0   0.023  -1.1237   1.4254   0.4783
 0VP  C19  C  CR6   0   0.075  -1.2080   2.7960   0.7687
 0VP  C20  C  CR16  0  -0.293  -0.0210   3.5045   0.8968
 0VP  C21  C  CR16  0  -0.381   1.2261   2.9057   0.7613
 0VP  C22  C  CH2   0  -0.415  -1.7979   0.6172  -2.9985
 0VP  C23  C  CH3   0  -0.667  -1.4158   1.4296  -4.2270
 0VP  C24  C  CT    0   0.185  -5.8716  -1.9308   0.0279
 0VP  C25  C  CH2   0  -0.430  -6.9265  -1.4333   1.0257
 0VP  C26  C  CH2   0  -0.446  -5.4757  -3.3925   0.3157
 0VP  C27  C  CH3   0  -0.653  -2.9970   3.3533   2.4493
 0VP  C28  C  CH3   0  -0.674  -6.6148  -4.4005   0.2398
 0VP  C29  C  CH3   0  -0.663  -7.3661   0.0088   0.8137
 0VP  C1   C  CR16  0  -0.288   6.1006  -1.2218   1.5183
 0VP  C2   C  CR6   0   0.006   6.7791  -1.4414   0.3254
 0VP  C3   C  CR6   0   0.034   6.4457  -0.6774  -0.8024
 0VP  C4   C  CR16  0  -0.349   5.4467   0.2821  -0.7034
 0VP  C5   C  CR6   0   0.113   4.7718   0.5036   0.4930
 0VP  C6   C  CR16  0  -0.294   5.1050  -0.2591   1.6027
 0VP  O49  O  OH1   0  -0.665   6.7314  -0.0208  -3.0829
 0VP  C52  C  CH2   0  -0.191   7.8719  -2.4705   0.2256
 0VP  O53  O  OH1   0  -0.665   8.0176  -3.1531   1.4414
 0VP  C8   C  CH2   0  -0.517  -2.5243   3.4872   1.0024
 0VP  C7   C  CR6   0  -0.013  -2.3441   0.5888   0.3300
 0VP  H1   H  HOH1  0   0.446  -5.8748  -2.2521  -1.8938
 0VP  H2   H  HCR6  0   0.242  -2.1585  -0.2315   2.2995
 0VP  H3   H  HCH2  0   0.238   3.8251   2.3057  -0.1807
 0VP  H4   H  HCH2  0   0.238   3.6734   2.0038   1.5561
 0VP  H5   H  HCR6  0   0.231  -4.8144  -0.1973  -1.8307
 0VP  H6   H  HCR6  0   0.244  -4.1334  -1.6503   2.1399
 0VP  H7   H  HCH2  0   0.236  -3.6036   1.7111  -2.5871
 0VP  H8   H  HCH2  0   0.239  -2.1938   2.3165  -1.7443
 0VP  H9   H  HCR6  0   0.249   0.1744  -0.2425   0.1266
 0VP  H10  H  HCR6  0   0.248  -0.0630   4.5663   1.1113
 0VP  H11  H  HCR6  0   0.275   2.1134   3.5144   0.8698
 0VP  H12  H  HCH2  0   0.224  -0.8960   0.3081  -2.4629
 0VP  H13  H  HCH2  0   0.221  -2.3063  -0.3027  -3.3013
 0VP  H14  H  HCH3  0   0.219  -0.8661   2.3304  -3.9476
 0VP  H15  H  HCH3  0   0.230  -0.7856   0.8544  -4.9060
 0VP  H16  H  HCH3  0   0.218  -2.3014   1.7446  -4.7825
 0VP  H17  H  HCH2  0   0.235  -7.7998  -2.0889   0.9715
 0VP  H18  H  HCH2  0   0.224  -6.5247  -1.5488   2.0358
 0VP  H19  H  HCH2  0   0.231  -4.6900  -3.6767  -0.3933
 0VP  H20  H  HCH2  0   0.230  -5.0128  -3.4512   1.3029
 0VP  H21  H  HCH3  0   0.228  -3.9365   3.8852   2.6050
 0VP  H22  H  HCH3  0   0.227  -3.1565   2.3077   2.7146
 0VP  H23  H  HCH3  0   0.222  -2.2609   3.7644   3.1413
 0VP  H24  H  HCH3  0   0.225  -7.3440  -4.2551   1.0366
 0VP  H25  H  HCH3  0   0.222  -7.1438  -4.3477  -0.7119
 0VP  H26  H  HCH3  0   0.232  -6.2240  -5.4134   0.3412
 0VP  H27  H  HCH3  0   0.223  -6.5318   0.7041   0.9133
 0VP  H28  H  HCH3  0   0.222  -7.8068   0.1551  -0.1722
 0VP  H29  H  HCH3  0   0.228  -8.1179   0.2875   1.5528
 0VP  H30  H  HCR6  0   0.255   6.3476  -1.8015   2.3965
 0VP  H31  H  HCR6  0   0.252   5.1874   0.8793  -1.5680
 0VP  H32  H  HCR6  0   0.249   4.5933  -0.1002   2.5448
 0VP  H33  H  HCH2  0   0.216   8.2556  -0.8109  -1.9227
 0VP  H34  H  HCH2  0   0.218   7.0181  -1.9589  -2.4062
 0VP  H35  H  HOH1  0   0.464   7.2088  -0.2139  -3.8945
 0VP  H36  H  HCH2  0   0.217   7.6384  -3.1635  -0.5959
 0VP  H37  H  HCH2  0   0.218   8.8061  -1.9664  -0.0632
 0VP  H38  H  HOH1  0   0.464   8.7171  -3.8039   1.3355
 0VP  H39  H  HCH2  0   0.238  -2.4204   4.5460   0.7545
 0VP  H40  H  HCH2  0   0.240  -3.2920   3.0874   0.3367
 0VP  C48  C  CH2   0  -0.192   7.1748  -0.9146  -2.0975

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
 0VP  C28  C26  single    1.523  0.020  1.523
 0VP  C29  C25  single    1.522  0.020  1.522
 0VP  C26  C24  single    1.542  0.020  1.542
 0VP  C25  C24  single    1.535  0.020  1.535
 0VP  C24  C16  single    1.527  0.020  1.527
 0VP  C24  O2   single    1.413  0.020  1.413
 0VP  C13  C16  aromatic  1.394  0.020  1.394
 0VP  C13  C9   aromatic  1.384  0.020  1.384
 0VP  C16  C12  aromatic  1.389  0.020  1.389
 0VP  C9   C7   aromatic  1.393  0.020  1.393
 0VP  C12  C11  aromatic  1.395  0.020  1.395
 0VP  C7   C11  aromatic  1.397  0.020  1.397
 0VP  C7   C18  single    1.487  0.020  1.487
 0VP  C11  C15  single    1.504  0.020  1.504
 0VP  C17  C18  aromatic  1.387  0.020  1.387
 0VP  C17  C14  aromatic  1.395  0.020  1.395
 0VP  C18  C19  aromatic  1.404  0.020  1.404
 0VP  C27  C8   single    1.528  0.020  1.528
 0VP  O1   C14  single    1.351  0.020  1.351
 0VP  O1   C10  single    1.422  0.020  1.422
 0VP  C6   C1   aromatic  1.387  0.020  1.387
 0VP  C6   C5   aromatic  1.387  0.020  1.387
 0VP  C14  C21  aromatic  1.390  0.020  1.390
 0VP  C1   C2   aromatic  1.390  0.020  1.390
 0VP  C15  C22  single    1.530  0.020  1.530
 0VP  C19  C8   single    1.505  0.020  1.505
 0VP  C19  C20  aromatic  1.388  0.020  1.388
 0VP  C5   C4   aromatic  1.391  0.020  1.391
 0VP  C5   C10  single    1.498  0.020  1.498
 0VP  O53  C52  single    1.402  0.020  1.402
 0VP  C2   C52  single    1.504  0.020  1.504
 0VP  C2   C3   aromatic  1.402  0.020  1.402
 0VP  C4   C3   aromatic  1.389  0.020  1.389
 0VP  C21  C20  aromatic  1.390  0.020  1.390
 0VP  C3   C48  single    1.505  0.020  1.505
 0VP  C22  C23  single    1.522  0.020  1.522
 0VP  C48  O49  single    1.402  0.020  1.402
 0VP  O2   H1   single    0.850  0.020  0.980
 0VP  C9   H2   single    0.930  0.020  1.080
 0VP  C10  H3   single    0.970  0.020  1.090
 0VP  C10  H4   single    0.970  0.020  1.090
 0VP  C12  H5   single    0.930  0.020  1.080
 0VP  C13  H6   single    0.930  0.020  1.080
 0VP  C15  H7   single    0.970  0.020  1.090
 0VP  C15  H8   single    0.970  0.020  1.090
 0VP  C17  H9   single    0.930  0.020  1.080
 0VP  C20  H10  single    0.930  0.020  1.080
 0VP  C21  H11  single    0.930  0.020  1.080
 0VP  C22  H12  single    0.970  0.020  1.090
 0VP  C22  H13  single    0.970  0.020  1.090
 0VP  C23  H14  single    0.970  0.020  1.090
 0VP  C23  H15  single    0.970  0.020  1.090
 0VP  C23  H16  single    0.970  0.020  1.090
 0VP  C25  H17  single    0.970  0.020  1.090
 0VP  C25  H18  single    0.970  0.020  1.090
 0VP  C26  H19  single    0.970  0.020  1.090
 0VP  C26  H20  single    0.970  0.020  1.090
 0VP  C27  H21  single    0.970  0.020  1.090
 0VP  C27  H22  single    0.970  0.020  1.090
 0VP  C27  H23  single    0.970  0.020  1.090
 0VP  C28  H24  single    0.970  0.020  1.090
 0VP  C28  H25  single    0.970  0.020  1.090
 0VP  C28  H26  single    0.970  0.020  1.090
 0VP  C29  H27  single    0.970  0.020  1.090
 0VP  C29  H28  single    0.970  0.020  1.090
 0VP  C29  H29  single    0.970  0.020  1.090
 0VP  C1   H30  single    0.930  0.020  1.080
 0VP  C4   H31  single    0.930  0.020  1.080
 0VP  C6   H32  single    0.930  0.020  1.080
 0VP  C48  H33  single    0.970  0.020  1.090
 0VP  C48  H34  single    0.970  0.020  1.090
 0VP  O49  H35  single    0.850  0.020  0.980
 0VP  C52  H36  single    0.970  0.020  1.090
 0VP  C52  H37  single    0.970  0.020  1.090
 0VP  O53  H38  single    0.850  0.020  0.980
 0VP  C8   H39  single    0.970  0.020  1.090
 0VP  C8   H40  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
 0VP  C14  O1   C10  118.35  3.000
 0VP  H1   O2   C24  108.67  3.000
 0VP  H2   C9   C7   119.17  3.000
 0VP  H2   C9   C13  119.45  3.000
 0VP  C7   C9   C13  121.37  3.000
 0VP  H4   C10  H3   107.75  3.000
 0VP  H4   C10  C5   110.40  3.000
 0VP  H3   C10  C5   110.60  3.000
 0VP  H4   C10  O1   110.19  3.000
 0VP  H3   C10  O1   110.43  3.000
 0VP  C5   C10  O1   107.48  3.000
 0VP  C7   C11  C15  121.97  3.000
 0VP  C15  C11  C12  119.03  3.000
 0VP  C7   C11  C12  118.96  3.000
 0VP  H5   C12  C16  119.68  3.000
 0VP  H5   C12  C11  117.77  3.000
 0VP  C16  C12  C11  122.55  3.000
 0VP  H6   C13  C16  120.69  3.000
 0VP  H6   C13  C9   118.71  3.000
 0VP  C16  C13  C9   120.60  3.000
 0VP  C21  C14  C17  119.12  3.000
 0VP  C21  C14  O1   124.71  3.000
 0VP  C17  C14  O1   116.17  3.000
 0VP  H8   C15  H7   106.38  3.000
 0VP  H8   C15  C22  108.89  3.000
 0VP  H7   C15  C22  108.97  3.000
 0VP  H8   C15  C11  110.77  3.000
 0VP  H7   C15  C11  109.43  3.000
 0VP  C22  C15  C11  112.22  3.000
 0VP  C24  C16  C13  120.54  3.000
 0VP  C13  C16  C12  117.67  3.000
 0VP  C24  C16  C12  121.79  3.000
 0VP  H9   C17  C18  119.72  3.000
 0VP  H9   C17  C14  119.01  3.000
 0VP  C18  C17  C14  121.27  3.000
 0VP  C7   C18  C19  121.38  3.000
 0VP  C19  C18  C17  120.09  3.000
 0VP  C7   C18  C17  118.52  3.000
 0VP  C8   C19  C20  119.94  3.000
 0VP  C20  C19  C18  117.78  3.000
 0VP  C8   C19  C18  122.22  3.000
 0VP  H10  C20  C21  118.42  3.000
 0VP  H10  C20  C19  119.02  3.000
 0VP  C21  C20  C19  122.56  3.000
 0VP  H11  C21  C20  118.94  3.000
 0VP  H11  C21  C14  121.90  3.000
 0VP  C20  C21  C14  119.16  3.000
 0VP  H13  C22  H12  106.33  3.000
 0VP  H13  C22  C23  110.02  3.000
 0VP  H12  C22  C23  109.83  3.000
 0VP  H13  C22  C15  109.07  3.000
 0VP  H12  C22  C15  109.19  3.000
 0VP  C23  C22  C15  112.23  3.000
 0VP  H16  C23  H15  107.71  3.000
 0VP  H16  C23  H14  107.49  3.000
 0VP  H15  C23  H14  107.67  3.000
 0VP  H16  C23  C22  111.17  3.000
 0VP  H15  C23  C22  111.49  3.000
 0VP  H14  C23  C22  111.13  3.000
 0VP  C26  C24  C25  111.25  3.000
 0VP  C25  C24  C16  109.34  3.000
 0VP  C26  C24  C16  108.99  3.000
 0VP  C16  C24  O2   111.19  3.000
 0VP  C25  C24  O2   106.28  3.000
 0VP  C26  C24  O2   109.79  3.000
 0VP  H18  C25  H17  106.02  3.000
 0VP  H18  C25  C29  109.56  3.000
 0VP  H17  C25  C29  109.30  3.000
 0VP  H18  C25  C24  108.29  3.000
 0VP  H17  C25  C24  108.81  3.000
 0VP  C29  C25  C24  114.52  3.000
 0VP  H20  C26  H19  105.49  3.000
 0VP  H20  C26  C28  109.06  3.000
 0VP  H19  C26  C28  109.42  3.000
 0VP  H20  C26  C24  109.19  3.000
 0VP  H19  C26  C24  108.01  3.000
 0VP  C28  C26  C24  115.22  3.000
 0VP  H23  C27  H22  107.81  3.000
 0VP  H23  C27  H21  107.87  3.000
 0VP  H22  C27  H21  107.87  3.000
 0VP  H23  C27  C8   111.03  3.000
 0VP  H22  C27  C8   111.08  3.000
 0VP  H21  C27  C8   111.03  3.000
 0VP  H26  C28  H25  107.46  3.000
 0VP  H26  C28  H24  107.21  3.000
 0VP  H25  C28  H24  107.89  3.000
 0VP  H26  C28  C26  110.00  3.000
 0VP  H25  C28  C26  111.99  3.000
 0VP  H24  C28  C26  112.07  3.000
 0VP  H29  C29  H28  107.47  3.000
 0VP  H29  C29  H27  107.61  3.000
 0VP  H28  C29  H27  107.84  3.000
 0VP  H29  C29  C25  110.29  3.000
 0VP  H28  C29  C25  111.71  3.000
 0VP  H27  C29  C25  111.73  3.000
 0VP  H30  C1   C6   119.12  3.000
 0VP  H30  C1   C2   120.07  3.000
 0VP  C6   C1   C2   120.81  3.000
 0VP  C52  C2   C3   119.46  3.000
 0VP  C3   C2   C1   119.22  3.000
 0VP  C52  C2   C1   121.32  3.000
 0VP  C48  C3   C4   121.25  3.000
 0VP  C48  C3   C2   119.41  3.000
 0VP  C4   C3   C2   119.34  3.000
 0VP  H31  C4   C5   118.87  3.000
 0VP  H31  C4   C3   119.78  3.000
 0VP  C5   C4   C3   121.35  3.000
 0VP  C6   C5   C4   118.93  3.000
 0VP  C4   C5   C10  120.53  3.000
 0VP  C6   C5   C10  120.52  3.000
 0VP  H32  C6   C5   120.09  3.000
 0VP  H32  C6   C1   119.56  3.000
 0VP  C5   C6   C1   120.34  3.000
 0VP  H35  O49  C48  107.96  3.000
 0VP  H37  C52  H36  105.84  3.000
 0VP  H37  C52  O53  111.25  3.000
 0VP  H36  C52  O53  111.29  3.000
 0VP  H37  C52  C2   108.71  3.000
 0VP  H36  C52  C2   109.05  3.000
 0VP  O53  C52  C2   110.55  3.000
 0VP  H38  O53  C52  108.05  3.000
 0VP  H40  C8   H39  106.46  3.000
 0VP  H40  C8   C27  109.13  3.000
 0VP  H39  C8   C27  109.23  3.000
 0VP  H40  C8   C19  110.61  3.000
 0VP  H39  C8   C19  109.07  3.000
 0VP  C27  C8   C19  112.17  3.000
 0VP  C18  C7   C11  121.92  3.000
 0VP  C18  C7   C9   119.23  3.000
 0VP  C11  C7   C9   118.84  3.000
 0VP  H34  C48  H33  105.91  3.000
 0VP  H34  C48  O49  111.28  3.000
 0VP  H33  C48  O49  111.24  3.000
 0VP  H34  C48  C3   108.78  3.000
 0VP  H33  C48  C3   108.93  3.000
 0VP  O49  C48  C3   110.55  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
 0VP  CONST_01  C12  C16  C13  C9      0.00   0.0  0
 0VP  CONST_02  C12  C11  C7   C9      0.00   0.0  0
 0VP  CONST_05  C13  C16  C12  C11     0.00   0.0  0
 0VP  CONST_06  C13  C9   C7   C11     0.00   0.0  0
 0VP  CONST_09  C18  C7   C11  C12   180.00   0.0  0
 0VP  CONST_10  C18  C7   C9   C13   180.00   0.0  0
 0VP  CONST_11  C7   C18  C17  C14   180.00   0.0  0
 0VP  CONST_12  C19  C18  C17  C14     0.00   0.0  0
 0VP  CONST_13  C19  C20  C21  C14     0.00   0.0  0
 0VP  CONST_14  C7   C9   C13  C16     0.00   0.0  0
 0VP  CONST_15  C7   C11  C12  C16     0.00   0.0  0
 0VP  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 0VP  CONST_17  C20  C21  C14  C17     0.00   0.0  0
 0VP  CONST_18  C21  C14  C17  C18     0.00   0.0  0
 0VP  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 0VP  CONST_20  C7   C18  C19  C20   180.00   0.0  0
 0VP  CONST_21  C4   C5   C6   C1      0.00   0.0  0
 0VP  CONST_22  C4   C3   C2   C1      0.00   0.0  0
 0VP  CONST_23  C5   C6   C1   C2      0.00   0.0  0
 0VP  CONST_24  C5   C4   C3   C2      0.00   0.0  0
 0VP  CONST_25  C6   C1   C2   C3      0.00   0.0  0
 0VP  CONST_26  C6   C5   C4   C3      0.00   0.0  0
 0VP  CONST_27  C18  C17  C14  O1    180.00   0.0  0
 0VP  CONST_28  C20  C21  C14  O1    180.00   0.0  0
 0VP  CONST_29  C24  C16  C13  C9    180.00   0.0  0
 0VP  CONST_30  C15  C11  C7   C9    180.00   0.0  0
 0VP  CONST_31  C1   C6   C5   C10   180.00   0.0  0
 0VP  CONST_32  C3   C4   C5   C10   180.00   0.0  0
 0VP  CONST_33  C24  C16  C12  C11   180.00   0.0  0
 0VP  CONST_34  C16  C12  C11  C15   180.00   0.0  0
 0VP  CONST_35  C18  C7   C11  C15     0.00   0.0  0
 0VP  CONST_36  C8   C19  C18  C17   180.00   0.0  0
 0VP  CONST_37  C8   C19  C20  C21   180.00   0.0  0
 0VP  CONST_38  C48  C3   C2   C1    180.00   0.0  0
 0VP  CONST_39  C52  C2   C3   C4    180.00   0.0  0
 0VP  CONST_40  C48  C3   C4   C5    180.00   0.0  0
 0VP  CONST_41  C52  C2   C1   C6    180.00   0.0  0
 0VP  CONST_42  C7   C18  C19  C8      0.00   0.0  0
 0VP  CONST_43  H2   C9   C7   C11   180.00   0.0  0
 0VP  CONST_44  H6   C13  C16  C12   180.00   0.0  0
 0VP  CONST_45  H5   C12  C16  C13   180.00   0.0  0
 0VP  CONST_46  H10  C20  C21  C14   180.00   0.0  0
 0VP  CONST_47  H11  C21  C14  C17   180.00   0.0  0
 0VP  CONST_48  H9   C17  C18  C19   180.00   0.0  0
 0VP  CONST_49  H32  C6   C1   C2    180.00   0.0  0
 0VP  CONST_50  H31  C4   C3   C2    180.00   0.0  0
 0VP  CONST_51  H30  C1   C2   C3    180.00   0.0  0
 0VP  Var_01    C6   C5   C10  O1    -84.31  30.0  2
 0VP  Var_02    C13  C16  C24  O2   -177.34  30.0  2
 0VP  Var_03    C17  C14  O1   C10  -176.10  30.0  2
 0VP  Var_04    C22  C15  C11  C12   -87.38  30.0  2
 0VP  Var_05    C5   C10  O1   C14   174.23  30.0  3
 0VP  Var_06    C27  C8   C19  C18    84.71  30.0  2
 0VP  Var_07    O53  C52  C2   C1      2.71  30.0  2
 0VP  Var_08    O49  C48  C3   C2   -177.80  30.0  2
 0VP  Var_09    C23  C22  C15  C11   179.06  30.0  3
 0VP  Var_10    C28  C26  C24  C16  -179.37  30.0  2
 0VP  Var_11    C29  C25  C24  C16    59.23  30.0  3
 0VP  Var_12    H21  C27  C8   C19   178.32  30.0  3
 0VP  Var_13    H14  C23  C22  C15    60.98  30.0  3
 0VP  Var_14    H24  C28  C26  C24   -67.42  30.0  3
 0VP  Var_15    H27  C29  C25  C24   -60.71  30.0  3

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
 0VP  plan-1  C9   0.020
 0VP  plan-1  C11  0.020
 0VP  plan-1  C12  0.020
 0VP  plan-1  C13  0.020
 0VP  plan-1  C15  0.020
 0VP  plan-1  C16  0.020
 0VP  plan-1  C18  0.020
 0VP  plan-1  C24  0.020
 0VP  plan-1  C7   0.020
 0VP  plan-1  H2   0.020
 0VP  plan-1  H5   0.020
 0VP  plan-1  H6   0.020
 0VP  plan-2  O1   0.020
 0VP  plan-2  C14  0.020
 0VP  plan-2  C17  0.020
 0VP  plan-2  C18  0.020
 0VP  plan-2  C19  0.020
 0VP  plan-2  C20  0.020
 0VP  plan-2  C21  0.020
 0VP  plan-2  C8   0.020
 0VP  plan-2  C7   0.020
 0VP  plan-2  H9   0.020
 0VP  plan-2  H10  0.020
 0VP  plan-2  H11  0.020
 0VP  plan-3  C10  0.020
 0VP  plan-3  C1   0.020
 0VP  plan-3  C2   0.020
 0VP  plan-3  C3   0.020
 0VP  plan-3  C4   0.020
 0VP  plan-3  C5   0.020
 0VP  plan-3  C6   0.020
 0VP  plan-3  C52  0.020
 0VP  plan-3  H30  0.020
 0VP  plan-3  H31  0.020
 0VP  plan-3  H32  0.020
 0VP  plan-3  C48  0.020

