# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:35:56 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F
#
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
 OHY  OHY  6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one  ligand  69  39  .  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_OHY
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
 OHY  C29  C   CH3   0  -0.647   3.8022  -2.1959  -2.2956
 OHY  C28  C   CH1   0  -0.340   2.6282  -2.9657  -1.6919
 OHY  C30  C   CH3   0  -0.643   2.5267  -4.3734  -2.2792
 OHY  C11  C   CR6   0   0.209   2.7246  -3.0185  -0.1846
 OHY  C12  C   CR16  0  -0.337   3.8274  -3.6230   0.4204
 OHY  C13  C   CR16  0  -0.226   3.9570  -3.6940   1.7980
 OHY  C14  C   CR16  0  -0.286   2.9740  -3.1570   2.6186
 OHY  C15  C   CR16  0  -0.235   1.8678  -2.5565   2.0426
 OHY  C10  C   CR6   0   0.159   1.7478  -2.4935   0.6597
 OHY  N2   N   NR6   0  -0.700   0.5905  -1.8459   0.1294
 OHY  C2   C   CR66  0   0.425   0.5929  -0.4872  -0.0861
 OHY  C3   C   CR16  0  -0.361   1.7466   0.2830   0.0952
 OHY  C9   C   CR6   0   0.574  -0.4902  -2.6410  -0.2410
 OHY  O1   O   O     0  -0.482  -0.3936  -3.8541  -0.1832
 OHY  N1   N   N     0  -0.519  -1.6473  -2.0250  -0.5991
 OHY  C8   C   CR6   0   0.542  -1.7512  -0.7297  -0.6723
 OHY  N3   N   NT    0  -0.477  -2.9639  -0.1913  -0.9441
 OHY  C24  C   CH2   0  -0.325  -4.0323  -1.0466  -1.4412
 OHY  C23  C   CH2   0  -0.314  -4.9745  -1.4886  -0.3332
 OHY  C21  C   CH2   0  -0.348  -3.4840   0.9695  -0.2280
 OHY  C22  C   CH2   0  -0.308  -4.4399   0.5293   0.8792
 OHY  N4   N   NT    0  -0.463  -5.4883  -0.3235   0.3632
 OHY  C25  C   C     0   0.570  -6.8185  -0.0866   0.4566
 OHY  O3   O   O     0  -0.501  -7.6424  -0.8552  -0.0205
 OHY  C26  C   CH2   0  -0.599  -7.2551   1.1696   1.1879
 OHY  C27  C   CH3   0  -0.648  -8.7645   1.3329   1.2348
 OHY  C1   C   CR66  0  -0.077  -0.5791   0.1258  -0.5444
 OHY  C6   C   CR16  0  -0.247  -0.5357   1.4623  -0.9489
 OHY  C5   C   CR6   0  -0.116   0.6148   2.1969  -0.7915
 OHY  CL1  CL  CL    0  -0.114   0.6426   3.8478  -1.3001
 OHY  C4   C   CR6   0   0.220   1.7657   1.6219  -0.2406
 OHY  C7   C   CR6   0  -0.312   2.9950   2.4165  -0.0385
 OHY  C20  C   CR6   0   0.560   4.0616   2.3319  -0.9156
 OHY  F1   F   F     0  -0.301   3.9386   1.5125  -1.9697
 OHY  C19  C   CR16  0  -0.432   5.2298   3.0513  -0.7615
 OHY  C18  C   CR16  0  -0.232   5.3204   3.9024   0.3301
 OHY  C17  C   CR16  0  -0.394   4.2766   4.0258   1.2337
 OHY  C16  C   CR6   0   0.382   3.1119   3.2862   1.0493
 OHY  O2   O   OH1   0  -0.611   2.0616   3.3549   1.8799
 OHY  H1   H   HCH3  0   0.233   3.7104  -2.1574  -3.3819
 OHY  H2   H   HCH3  0   0.233   3.8367  -1.1700  -1.9287
 OHY  H3   H   HCH3  0   0.221   4.7578  -2.6681  -2.0616
 OHY  H4   H   HCH1  0   0.241   1.7168  -2.4349  -1.9731
 OHY  H5   H   HCH3  0   0.219   3.4316  -4.9550  -2.0946
 OHY  H6   H   HCH3  0   0.237   1.6833  -4.9146  -1.8516
 OHY  H7   H   HCH3  0   0.231   2.3813  -4.3235  -3.3593
 OHY  H8   H   HCR6  0   0.255   4.6063  -4.0518  -0.1989
 OHY  H9   H   HCR6  0   0.260   4.8276  -4.1685   2.2311
 OHY  H10  H   HCR6  0   0.261   3.0670  -3.2063   3.6952
 OHY  H11  H   HCR6  0   0.265   1.0876  -2.1313   2.6618
 OHY  H12  H   HCR6  0   0.289   2.6465  -0.1644   0.4926
 OHY  H13  H   HCH2  0   0.265  -4.5921  -0.4678  -2.1813
 OHY  H14  H   HCH2  0   0.275  -3.6077  -1.9117  -1.9422
 OHY  H15  H   HCH2  0   0.272  -5.7981  -2.0581  -0.7545
 OHY  H16  H   HCH2  0   0.253  -4.4444  -2.1337   0.3745
 OHY  H17  H   HCH2  0   0.287  -2.6838   1.5371   0.2375
 OHY  H18  H   HCH2  0   0.267  -3.9990   1.6265  -0.9332
 OHY  H19  H   HCH2  0   0.255  -3.8738  -0.0132   1.6441
 OHY  H20  H   HCH2  0   0.287  -4.8456   1.4191   1.3514
 OHY  H21  H   HCH2  0   0.268  -6.8550   1.1510   2.2056
 OHY  H22  H   HCH2  0   0.265  -6.8057   2.0449   0.7108
 OHY  H23  H   HCH3  0   0.227  -9.2469   0.4983   1.7414
 OHY  H24  H   HCH3  0   0.231  -9.0170   2.2424   1.7793
 OHY  H25  H   HCH3  0   0.227  -9.1942   1.4146   0.2373
 OHY  H26  H   HCR6  0   0.314  -1.3963   1.9201  -1.4141
 OHY  H27  H   HCR6  0   0.280   6.0368   2.9520  -1.4740
 OHY  H28  H   HCR6  0   0.275   6.2218   4.4815   0.4796
 OHY  H29  H   HCR6  0   0.279   4.3660   4.6975   2.0790
 OHY  H30  H   HOH1  0   0.482   2.2380   3.9757   2.5960

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
 OHY  C30  C28  single    1.529  0.020  1.529
 OHY  C13  C12  aromatic  1.385  0.020  1.385
 OHY  C13  C14  aromatic  1.389  0.020  1.389
 OHY  C12  C11  aromatic  1.396  0.020  1.396
 OHY  C14  C15  aromatic  1.384  0.020  1.384
 OHY  C11  C28  single    1.511  0.020  1.511
 OHY  C11  C10  aromatic  1.394  0.020  1.394
 OHY  C28  C29  single    1.528  0.020  1.528
 OHY  O1   C9   double    1.218  0.020  1.218
 OHY  C15  C10  aromatic  1.390  0.020  1.390
 OHY  C10  N2   single    1.428  0.020  1.428
 OHY  C9   N2   single    1.392  0.020  1.392
 OHY  C9   N1   single    1.359  0.020  1.359
 OHY  N2   C2   single    1.376  0.020  1.376
 OHY  N1   C8   double    1.301  0.020  1.301
 OHY  C2   C3   aromatic  1.399  0.020  1.399
 OHY  C2   C1   aromatic  1.400  0.020  1.400
 OHY  C3   C4   aromatic  1.381  0.020  1.381
 OHY  C8   C1   single    1.457  0.020  1.457
 OHY  C8   N3   single    1.354  0.020  1.354
 OHY  C1   C6   aromatic  1.397  0.020  1.397
 OHY  C21  N3   single    1.460  0.020  1.460
 OHY  C21  C22  single    1.528  0.020  1.528
 OHY  O2   C16  single    1.341  0.020  1.341
 OHY  N3   C24  single    1.456  0.020  1.456
 OHY  C4   C7   single    1.478  0.020  1.478
 OHY  C4   C5   aromatic  1.400  0.020  1.400
 OHY  C16  C7   aromatic  1.398  0.020  1.398
 OHY  C16  C17  aromatic  1.392  0.020  1.392
 OHY  C7   C20  aromatic  1.383  0.020  1.383
 OHY  C17  C18  aromatic  1.386  0.020  1.386
 OHY  C20  F1   single    1.341  0.020  1.341
 OHY  C20  C19  aromatic  1.381  0.020  1.381
 OHY  C6   C5   aromatic  1.374  0.020  1.374
 OHY  C22  N4   single    1.447  0.020  1.447
 OHY  C18  C19  aromatic  1.387  0.020  1.387
 OHY  C24  C23  single    1.520  0.020  1.520
 OHY  C5   CL1  single    1.728  0.020  1.728
 OHY  C23  N4   single    1.451  0.020  1.451
 OHY  N4   C25  single    1.354  0.020  1.354
 OHY  C27  C26  single    1.519  0.020  1.519
 OHY  C25  C26  single    1.518  0.020  1.518
 OHY  C25  O3   double    1.224  0.020  1.224
 OHY  C29  H1   single    0.970  0.020  1.090
 OHY  C29  H2   single    0.970  0.020  1.090
 OHY  C29  H3   single    0.970  0.020  1.090
 OHY  C28  H4   single    0.970  0.020  1.090
 OHY  C30  H5   single    0.970  0.020  1.090
 OHY  C30  H6   single    0.970  0.020  1.090
 OHY  C30  H7   single    0.970  0.020  1.090
 OHY  C12  H8   single    0.930  0.020  1.080
 OHY  C13  H9   single    0.930  0.020  1.080
 OHY  C14  H10  single    0.930  0.020  1.080
 OHY  C15  H11  single    0.930  0.020  1.080
 OHY  C3   H12  single    0.930  0.020  1.080
 OHY  C24  H13  single    0.970  0.020  1.090
 OHY  C24  H14  single    0.970  0.020  1.090
 OHY  C23  H15  single    0.970  0.020  1.090
 OHY  C23  H16  single    0.970  0.020  1.090
 OHY  C21  H17  single    0.970  0.020  1.090
 OHY  C21  H18  single    0.970  0.020  1.090
 OHY  C22  H19  single    0.970  0.020  1.090
 OHY  C22  H20  single    0.970  0.020  1.090
 OHY  C26  H21  single    0.970  0.020  1.090
 OHY  C26  H22  single    0.970  0.020  1.090
 OHY  C27  H23  single    0.970  0.020  1.090
 OHY  C27  H24  single    0.970  0.020  1.090
 OHY  C27  H25  single    0.970  0.020  1.090
 OHY  C6   H26  single    0.930  0.020  1.080
 OHY  C19  H27  single    0.930  0.020  1.080
 OHY  C18  H28  single    0.930  0.020  1.080
 OHY  C17  H29  single    0.930  0.020  1.080
 OHY  O2   H30  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
 OHY  H3   C29  H2   107.90  3.000
 OHY  H3   C29  H1   107.61  3.000
 OHY  H2   C29  H1   107.74  3.000
 OHY  H3   C29  C28  111.72  3.000
 OHY  H2   C29  C28  111.43  3.000
 OHY  H1   C29  C28  110.27  3.000
 OHY  H4   C28  C11  109.10  3.000
 OHY  H4   C28  C30  107.06  3.000
 OHY  C11  C28  C30  110.81  3.000
 OHY  H4   C28  C29  107.14  3.000
 OHY  C11  C28  C29  111.25  3.000
 OHY  C30  C28  C29  111.29  3.000
 OHY  H7   C30  H6   107.94  3.000
 OHY  H7   C30  H5   107.59  3.000
 OHY  H6   C30  H5   108.10  3.000
 OHY  H7   C30  C28  110.31  3.000
 OHY  H6   C30  C28  110.98  3.000
 OHY  H5   C30  C28  111.76  3.000
 OHY  C10  C11  C12  117.02  3.000
 OHY  C10  C11  C28  123.11  3.000
 OHY  C12  C11  C28  119.86  3.000
 OHY  H8   C12  C13  118.74  3.000
 OHY  H8   C12  C11  119.45  3.000
 OHY  C13  C12  C11  121.81  3.000
 OHY  H9   C13  C14  120.18  3.000
 OHY  H9   C13  C12  119.72  3.000
 OHY  C14  C13  C12  120.11  3.000
 OHY  H10  C14  C15  120.17  3.000
 OHY  H10  C14  C13  120.64  3.000
 OHY  C15  C14  C13  119.18  3.000
 OHY  H11  C15  C10  119.27  3.000
 OHY  H11  C15  C14  120.54  3.000
 OHY  C10  C15  C14  120.19  3.000
 OHY  N2   C10  C15  117.39  3.000
 OHY  N2   C10  C11  120.91  3.000
 OHY  C15  C10  C11  121.69  3.000
 OHY  C9   N2   C2   121.59  3.000
 OHY  C2   N2   C10  120.31  3.000
 OHY  C9   N2   C10  117.96  3.000
 OHY  C1   C2   C3   119.46  3.000
 OHY  C1   C2   N2   118.84  3.000
 OHY  C3   C2   N2   121.66  3.000
 OHY  H12  C3   C4   118.65  3.000
 OHY  H12  C3   C2   120.43  3.000
 OHY  C4   C3   C2   120.92  3.000
 OHY  N1   C9   O1   122.10  3.000
 OHY  N1   C9   N2   118.18  3.000
 OHY  O1   C9   N2   119.64  3.000
 OHY  C8   N1   C9   122.27  3.000
 OHY  C1   C8   N3   120.31  3.000
 OHY  N3   C8   N1   118.58  3.000
 OHY  C1   C8   N1   121.02  3.000
 OHY  C21  N3   C24  111.91  3.000
 OHY  C24  N3   C8   119.47  3.000
 OHY  C21  N3   C8   122.46  3.000
 OHY  H14  C24  H13  108.03  3.000
 OHY  H14  C24  C23  110.29  3.000
 OHY  H13  C24  C23  109.26  3.000
 OHY  H14  C24  N3   109.79  3.000
 OHY  H13  C24  N3   107.20  3.000
 OHY  C23  C24  N3   112.13  3.000
 OHY  H16  C23  H15  107.99  3.000
 OHY  H16  C23  N4   109.53  3.000
 OHY  H15  C23  N4   109.79  3.000
 OHY  H16  C23  C24  110.02  3.000
 OHY  H15  C23  C24  109.86  3.000
 OHY  N4   C23  C24  109.62  3.000
 OHY  H18  C21  H17  108.04  3.000
 OHY  H18  C21  C22  110.25  3.000
 OHY  H17  C21  C22  107.52  3.000
 OHY  H18  C21  N3   109.24  3.000
 OHY  H17  C21  N3   111.31  3.000
 OHY  C22  C21  N3   110.45  3.000
 OHY  H20  C22  H19  107.17  3.000
 OHY  H20  C22  N4   111.56  3.000
 OHY  H19  C22  N4   109.37  3.000
 OHY  H20  C22  C21  108.23  3.000
 OHY  H19  C22  C21  108.99  3.000
 OHY  N4   C22  C21  111.40  3.000
 OHY  C25  N4   C22  125.74  3.000
 OHY  C25  N4   C23  121.41  3.000
 OHY  C22  N4   C23  112.82  3.000
 OHY  C26  C25  O3   120.94  3.000
 OHY  O3   C25  N4   121.64  3.000
 OHY  C26  C25  N4   117.42  3.000
 OHY  H22  C26  H21  105.62  3.000
 OHY  H22  C26  C27  109.62  3.000
 OHY  H21  C26  C27  109.67  3.000
 OHY  H22  C26  C25  109.52  3.000
 OHY  H21  C26  C25  109.21  3.000
 OHY  C27  C26  C25  112.94  3.000
 OHY  H25  C27  H24  107.68  3.000
 OHY  H25  C27  H23  107.98  3.000
 OHY  H24  C27  H23  107.73  3.000
 OHY  H25  C27  C26  111.83  3.000
 OHY  H24  C27  C26  109.60  3.000
 OHY  H23  C27  C26  111.85  3.000
 OHY  C6   C1   C8   124.15  3.000
 OHY  C6   C1   C2   119.20  3.000
 OHY  C8   C1   C2   116.44  3.000
 OHY  H26  C6   C5   119.33  3.000
 OHY  H26  C6   C1   120.37  3.000
 OHY  C5   C6   C1   120.28  3.000
 OHY  C4   C5   CL1  119.69  3.000
 OHY  CL1  C5   C6   119.38  3.000
 OHY  C4   C5   C6   120.93  3.000
 OHY  C7   C4   C5   121.13  3.000
 OHY  C5   C4   C3   118.87  3.000
 OHY  C7   C4   C3   119.99  3.000
 OHY  C16  C7   C20  117.84  3.000
 OHY  C20  C7   C4   121.45  3.000
 OHY  C16  C7   C4   120.71  3.000
 OHY  C19  C20  F1   118.93  3.000
 OHY  C19  C20  C7   123.35  3.000
 OHY  F1   C20  C7   117.72  3.000
 OHY  H27  C19  C18  121.75  3.000
 OHY  H27  C19  C20  120.68  3.000
 OHY  C18  C19  C20  117.57  3.000
 OHY  H28  C18  C17  119.32  3.000
 OHY  H28  C18  C19  119.45  3.000
 OHY  C17  C18  C19  121.23  3.000
 OHY  H29  C17  C16  120.12  3.000
 OHY  H29  C17  C18  120.12  3.000
 OHY  C16  C17  C18  119.77  3.000
 OHY  O2   C16  C17  123.11  3.000
 OHY  C17  C16  C7   120.25  3.000
 OHY  O2   C16  C7   116.65  3.000
 OHY  H30  O2   C16  110.48  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
 OHY  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 OHY  CONST_02  C14  C15  C10  C11     0.00   0.0  0
 OHY  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 OHY  CONST_04  C15  C10  C11  C12     0.00   0.0  0
 OHY  CONST_05  C10  C11  C12  C13     0.00   0.0  0
 OHY  CONST_06  C10  C15  C14  C13     0.00   0.0  0
 OHY  CONST_07  C7   C4   C3   C2    180.00   0.0  0
 OHY  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 OHY  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 OHY  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 OHY  CONST_13  C6   C5   C4   C3      0.00   0.0  0
 OHY  CONST_14  C4   C3   C2   C1      0.00   0.0  0
 OHY  CONST_15  C4   C5   C6   C1      0.00   0.0  0
 OHY  CONST_16  C7   C4   C5   C6    180.00   0.0  0
 OHY  CONST_19  C17  C16  C7   C4    180.00   0.0  0
 OHY  CONST_20  C19  C20  C7   C4    180.00   0.0  0
 OHY  CONST_21  C18  C17  C16  C7      0.00   0.0  0
 OHY  CONST_22  C18  C19  C20  C7      0.00   0.0  0
 OHY  CONST_23  C17  C16  C7   C20     0.00   0.0  0
 OHY  CONST_24  C17  C18  C19  C20     0.00   0.0  0
 OHY  CONST_25  C16  C7   C20  C19     0.00   0.0  0
 OHY  CONST_26  C16  C17  C18  C19     0.00   0.0  0
 OHY  CONST_27  N2   C10  C11  C12   180.00   0.0  0
 OHY  CONST_28  N2   C10  C15  C14   180.00   0.0  0
 OHY  CONST_29  N1   C9   N2   C10   180.00   0.0  0
 OHY  CONST_30  C8   N1   C9   N2      0.00   0.0  0
 OHY  CONST_31  N1   C9   N2   C2      0.00   0.0  0
 OHY  CONST_32  C1   C8   N1   C9      0.00   0.0  0
 OHY  CONST_33  N3   C8   N1   C9    180.00   0.0  0
 OHY  CONST_35  C24  N3   C8   N1      0.00   0.0  0
 OHY  CONST_38  C13  C12  C11  C28   180.00   0.0  0
 OHY  CONST_39  C15  C10  C11  C28   180.00   0.0  0
 OHY  CONST_40  N2   C10  C11  C28     0.00   0.0  0
 OHY  CONST_41  CL1  C5   C4   C3    180.00   0.0  0
 OHY  CONST_42  CL1  C5   C6   C1    180.00   0.0  0
 OHY  CONST_43  C7   C4   C5   CL1     0.00   0.0  0
 OHY  CONST_44  O2   C16  C7   C4      0.00   0.0  0
 OHY  CONST_45  F1   C20  C7   C4      0.00   0.0  0
 OHY  CONST_46  O2   C16  C7   C20   180.00   0.0  0
 OHY  CONST_47  C16  C7   C20  F1    180.00   0.0  0
 OHY  CONST_48  C18  C19  C20  F1    180.00   0.0  0
 OHY  CONST_49  O2   C16  C17  C18   180.00   0.0  0
 OHY  CONST_50  O1   C9   N2   C10     0.00   0.0  0
 OHY  CONST_51  O1   C9   N2   C2    180.00   0.0  0
 OHY  CONST_52  C8   N1   C9   O1    180.00   0.0  0
 OHY  CONST_53  H9   C13  C12  C11   180.00   0.0  0
 OHY  CONST_54  H11  C15  C10  C11   180.00   0.0  0
 OHY  CONST_55  H10  C14  C13  C12   180.00   0.0  0
 OHY  CONST_56  H8   C12  C13  C14   180.00   0.0  0
 OHY  CONST_57  H12  C3   C2   N2      0.00   0.0  0
 OHY  CONST_58  H26  C6   C1   C2    180.00   0.0  0
 OHY  CONST_59  H29  C17  C16  C7    180.00   0.0  0
 OHY  CONST_60  H27  C19  C20  C7    180.00   0.0  0
 OHY  CONST_61  H28  C18  C19  C20   180.00   0.0  0
 OHY  CONST_62  C26  C25  N4   C23   180.00   0.0  0
 OHY  CONST_63  O3   C25  N4   C23     0.00   0.0  0
 OHY  CONST_64  C26  C25  N4   C22     0.00   0.0  0
 OHY  CONST_65  O3   C25  N4   C22   180.00   0.0  0
 OHY  Var_01    C9   N2   C10  C11    84.47  30.0  2
 OHY  Var_02    C22  C21  N3   C8    -98.21  30.0  1
 OHY  Var_03    C23  C24  N3   C8     97.68  30.0  1
 OHY  Var_04    N4   C22  C21  N3    -53.97  30.0  1
 OHY  Var_05    N4   C23  C24  N3     54.87  30.0  1
 OHY  Var_06    C22  N4   C23  C24   -55.57  30.0  1
 OHY  Var_07    C21  C22  N4   C23    56.03  30.0  1
 OHY  Var_08    C12  C11  C28  C29   -60.49  30.0  1
 OHY  Var_09    C27  C26  C25  N4   -179.87  30.0  3
 OHY  Var_10    H5   C30  C28  C11   -64.64  30.0  3
 OHY  Var_11    H1   C29  C28  C11  -179.33  30.0  3
 OHY  Var_12    H23  C27  C26  C25    59.97  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
 OHY  plan-1  C28  0.020
 OHY  plan-1  C11  0.020
 OHY  plan-1  C12  0.020
 OHY  plan-1  C13  0.020
 OHY  plan-1  C14  0.020
 OHY  plan-1  C15  0.020
 OHY  plan-1  C10  0.020
 OHY  plan-1  N2   0.020
 OHY  plan-1  H8   0.020
 OHY  plan-1  H9   0.020
 OHY  plan-1  H10  0.020
 OHY  plan-1  H11  0.020
 OHY  plan-2  C4   0.020
 OHY  plan-2  C7   0.020
 OHY  plan-2  C20  0.020
 OHY  plan-2  F1   0.020
 OHY  plan-2  C19  0.020
 OHY  plan-2  C18  0.020
 OHY  plan-2  C17  0.020
 OHY  plan-2  C16  0.020
 OHY  plan-2  O2   0.020
 OHY  plan-2  H27  0.020
 OHY  plan-2  H28  0.020
 OHY  plan-2  H29  0.020
 OHY  plan-3  C10  0.020
 OHY  plan-3  N2   0.020
 OHY  plan-3  C2   0.020
 OHY  plan-3  C3   0.020
 OHY  plan-3  C9   0.020
 OHY  plan-3  O1   0.020
 OHY  plan-3  N1   0.020
 OHY  plan-3  C8   0.020
 OHY  plan-3  N3   0.020
 OHY  plan-3  C24  0.020
 OHY  plan-3  C21  0.020
 OHY  plan-3  C1   0.020
 OHY  plan-3  C6   0.020
 OHY  plan-3  C5   0.020
 OHY  plan-3  CL1  0.020
 OHY  plan-3  C4   0.020
 OHY  plan-3  C7   0.020
 OHY  plan-3  H12  0.020
 OHY  plan-3  H26  0.020
 OHY  plan-4  C23  0.020
 OHY  plan-4  C22  0.020
 OHY  plan-4  N4   0.020
 OHY  plan-4  C25  0.020
 OHY  plan-4  O3   0.020
 OHY  plan-4  C26  0.020

