# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:51:32 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
#
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
 0WY  0WY  6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  67  34  .  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_0WY
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
 0WY  C1   C  CH2   0  -0.234   0.6960   3.8636   0.6663
 0WY  N1   N  NH1   0  -0.599   0.7875   2.8300  -0.3461
 0WY  C2   C  CH2   0  -0.243   1.3494   1.5924   0.1538
 0WY  C3   C  CH2   0  -0.528   1.4324   0.5449  -0.9544
 0WY  C4   C  CR6   0  -0.010   1.9621  -0.7632  -0.4488
 0WY  C5   C  CR66  0   0.206   3.3436  -1.0017  -0.2975
 0WY  N2   N  N     0  -0.514   4.2093  -0.0053  -0.6718
 0WY  C6   C  CR6   0   0.640   5.4764  -0.2092  -0.5338
 0WY  N3   N  NR16  0  -0.717   5.9938  -1.3751  -0.0371
 0WY  C7   C  CR6   0   0.546   5.2278  -2.4469   0.3615
 0WY  C8   C  CR66  0  -0.134   3.7971  -2.2381   0.2205
 0WY  C9   C  CR16  0  -0.420   2.9170  -3.2582   0.6011
 0WY  C10  C  CR56  0   0.167   1.5672  -3.0337   0.4574
 0WY  C11  C  CR56  0   0.338   1.1285  -1.7920  -0.0626
 0WY  N4   N  NR15  0  -0.759  -0.2414  -1.8956  -0.0761
 0WY  C12  C  CR5   0   0.679  -0.5601  -3.1378   0.4038
 0WY  N5   N  N     0  -0.535   0.4911  -3.8441   0.7387
 0WY  N6   N  NH1   0  -0.694  -1.8306  -3.5701   0.4801
 0WY  C13  C  CH2   0  -0.269  -2.9870  -2.7244   0.2787
 0WY  O1   O  O     0  -0.472   5.7589  -3.4594   0.7918
 0WY  C14  C  CH1   0  -0.259   0.0684   5.1439   0.1273
 0WY  C15  C  CH2   0  -0.404  -1.3557   4.9171  -0.3774
 0WY  C16  C  CH2   0  -0.432  -1.9910   6.2094  -0.8812
 0WY  C17  C  CH2   0  -0.428  -1.9679   7.2956   0.1890
 0WY  C18  C  CH2   0  -0.431  -0.5487   7.5344   0.6942
 0WY  C19  C  CH2   0  -0.415   0.0854   6.2394   1.1932
 0WY  N7   N  NH2   0  -0.836   6.3728   0.7578  -0.8337
 0WY  C20  C  CH2   0  -0.546  -4.2468  -3.5814   0.1959
 0WY  C21  C  CR6   0   0.121  -5.4641  -2.7325  -0.0388
 0WY  C22  C  CR16  0  -0.240  -7.1950  -1.2677   0.8025
 0WY  C23  C  CR16  0  -0.303  -6.0935  -2.0836   1.0217
 0WY  C24  C  CR16  0  -0.271  -7.6852  -1.0895  -0.4851
 0WY  C25  C  CR16  0  -0.308  -5.9632  -2.5456  -1.3254
 0WY  C26  C  CR16  0  -0.240  -7.0663  -1.7318  -1.5493
 0WY  H1   H  HCH2  0   0.206   0.0759   3.4856   1.4878
 0WY  H2   H  HCH2  0   0.192   1.6775   4.1028   1.1095
 0WY  H3   H  HNH1  0   0.335   1.3711   3.1699  -1.1032
 0WY  H5   H  HCH2  0   0.198   2.3491   1.7200   0.5965
 0WY  H6   H  HCH2  0   0.218   0.7030   1.2204   0.9553
 0WY  H7   H  HCH2  0   0.233   0.4395   0.4131  -1.3938
 0WY  H8   H  HCH2  0   0.247   2.0759   0.9174  -1.7546
 0WY  H9   H  HNR6  0   0.420   6.9960  -1.4736   0.0584
 0WY  H10  H  HCR6  0   0.252   3.2945  -4.1918   0.9968
 0WY  H11  H  HNR5  0   0.422  -0.8895  -1.1863  -0.3783
 0WY  H13  H  HNH1  0   0.401  -1.9590  -4.4078   1.0259
 0WY  H14  H  HCH2  0   0.244  -3.0952  -1.9843   1.0804
 0WY  H15  H  HCH2  0   0.246  -2.8782  -2.1738  -0.6593
 0WY  H16  H  HCH1  0   0.206   0.6789   5.4931  -0.7189
 0WY  H17  H  HCH2  0   0.225  -1.3563   4.1611  -1.1646
 0WY  H18  H  HCH2  0   0.198  -1.9588   4.5105   0.4446
 0WY  H19  H  HCH2  0   0.206  -1.4427   6.5585  -1.7633
 0WY  H20  H  HCH2  0   0.223  -3.0163   6.0213  -1.2099
 0WY  H21  H  HCH2  0   0.223  -2.3947   8.2240  -0.1988
 0WY  H22  H  HCH2  0   0.205  -2.6019   6.9888   1.0288
 0WY  H23  H  HCH2  0   0.207   0.0604   7.9463  -0.1180
 0WY  H24  H  HCH2  0   0.224  -0.5490   8.2824   1.4909
 0WY  H25  H  HCH2  0   0.204  -0.4631   5.8868   2.0754
 0WY  H26  H  HCH2  0   0.222   1.1119   6.4267   1.5213
 0WY  H27  H  HNH2  0   0.402   6.0210   1.5316  -1.3728
 0WY  H28  H  HNH2  0   0.405   7.3262   0.5030  -1.0330
 0WY  H29  H  HCH2  0   0.261  -4.1300  -4.3073  -0.6113
 0WY  H30  H  HCH2  0   0.259  -4.3566  -4.1485   1.1249
 0WY  H31  H  HCR6  0   0.255  -7.6729  -0.7725   1.6380
 0WY  H32  H  HCR6  0   0.249  -5.7216  -2.2224   2.0305
 0WY  H33  H  HCR6  0   0.255  -8.5474  -0.4580  -0.6560
 0WY  H34  H  HCR6  0   0.250  -5.4872  -3.0465  -2.1605
 0WY  H35  H  HCR6  0   0.255  -7.4439  -1.6023  -2.5555

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
 0WY  N7   C6   single    1.352  0.020  1.352
 0WY  N3   C6   single    1.369  0.020  1.369
 0WY  N3   C7   single    1.376  0.020  1.376
 0WY  O1   C7   double    1.222  0.020  1.222
 0WY  C6   N2   double    1.291  0.020  1.291
 0WY  C7   C8   single    1.453  0.020  1.453
 0WY  N2   C5   single    1.372  0.020  1.372
 0WY  C8   C5   aromatic  1.415  0.020  1.415
 0WY  C8   C9   aromatic  1.400  0.020  1.400
 0WY  C5   C4   aromatic  1.410  0.020  1.410
 0WY  C9   C10  aromatic  1.376  0.020  1.376
 0WY  C4   C3   single    1.499  0.020  1.499
 0WY  C4   C11  aromatic  1.379  0.020  1.379
 0WY  C10  C11  aromatic  1.416  0.020  1.416
 0WY  C10  N5   aromatic  1.376  0.020  1.376
 0WY  C3   C2   single    1.527  0.020  1.527
 0WY  C11  N4   aromatic  1.374  0.020  1.374
 0WY  C2   N1   single    1.448  0.020  1.448
 0WY  N5   C12  aromatic  1.310  0.020  1.310
 0WY  C1   N1   single    1.450  0.020  1.450
 0WY  C1   C14  single    1.524  0.020  1.524
 0WY  C15  C14  single    1.528  0.020  1.528
 0WY  C15  C16  single    1.526  0.020  1.526
 0WY  N4   C12  aromatic  1.369  0.020  1.369
 0WY  C12  N6   single    1.344  0.020  1.344
 0WY  C14  C19  single    1.529  0.020  1.529
 0WY  C16  C17  single    1.525  0.020  1.525
 0WY  C19  C18  single    1.526  0.020  1.526
 0WY  N6   C13  single    1.447  0.020  1.447
 0WY  C17  C18  single    1.525  0.020  1.525
 0WY  C13  C20  single    1.526  0.020  1.526
 0WY  C20  C21  single    1.503  0.020  1.503
 0WY  C21  C25  aromatic  1.393  0.020  1.393
 0WY  C21  C23  aromatic  1.394  0.020  1.394
 0WY  C25  C26  aromatic  1.389  0.020  1.389
 0WY  C23  C22  aromatic  1.388  0.020  1.388
 0WY  C26  C24  aromatic  1.389  0.020  1.389
 0WY  C22  C24  aromatic  1.389  0.020  1.389
 0WY  C1   H1   single    0.970  0.020  1.090
 0WY  C1   H2   single    0.970  0.020  1.090
 0WY  N1   H3   single    0.890  0.020  1.040
 0WY  C2   H5   single    0.970  0.020  1.090
 0WY  C2   H6   single    0.970  0.020  1.090
 0WY  C3   H7   single    0.970  0.020  1.090
 0WY  C3   H8   single    0.970  0.020  1.090
 0WY  N3   H9   single    0.860  0.020  1.020
 0WY  C9   H10  single    0.930  0.020  1.080
 0WY  N4   H11  single    0.860  0.020  1.020
 0WY  N6   H13  single    0.890  0.020  1.040
 0WY  C13  H14  single    0.970  0.020  1.090
 0WY  C13  H15  single    0.970  0.020  1.090
 0WY  C14  H16  single    0.970  0.020  1.090
 0WY  C15  H17  single    0.970  0.020  1.090
 0WY  C15  H18  single    0.970  0.020  1.090
 0WY  C16  H19  single    0.970  0.020  1.090
 0WY  C16  H20  single    0.970  0.020  1.090
 0WY  C17  H21  single    0.970  0.020  1.090
 0WY  C17  H22  single    0.970  0.020  1.090
 0WY  C18  H23  single    0.970  0.020  1.090
 0WY  C18  H24  single    0.970  0.020  1.090
 0WY  C19  H25  single    0.970  0.020  1.090
 0WY  C19  H26  single    0.970  0.020  1.090
 0WY  N7   H27  single    0.890  0.020  1.040
 0WY  N7   H28  single    0.890  0.020  1.040
 0WY  C20  H29  single    0.970  0.020  1.090
 0WY  C20  H30  single    0.970  0.020  1.090
 0WY  C22  H31  single    0.930  0.020  1.080
 0WY  C23  H32  single    0.930  0.020  1.080
 0WY  C24  H33  single    0.930  0.020  1.080
 0WY  C25  H34  single    0.930  0.020  1.080
 0WY  C26  H35  single    0.930  0.020  1.080

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
 0WY  H2   C1   H1   106.07  3.000
 0WY  H2   C1   C14  109.04  3.000
 0WY  H1   C1   C14  108.77  3.000
 0WY  H2   C1   N1   112.27  3.000
 0WY  H1   C1   N1   108.24  3.000
 0WY  C14  C1   N1   112.20  3.000
 0WY  H3   N1   C2   108.71  3.000
 0WY  H3   N1   C1   108.57  3.000
 0WY  C2   N1   C1   113.12  3.000
 0WY  H6   C2   H5   106.33  3.000
 0WY  H6   C2   C3   109.29  3.000
 0WY  H5   C2   C3   108.79  3.000
 0WY  H6   C2   N1   108.30  3.000
 0WY  H5   C2   N1   113.08  3.000
 0WY  C3   C2   N1   110.90  3.000
 0WY  H8   C3   H7   106.36  3.000
 0WY  H8   C3   C4   109.66  3.000
 0WY  H7   C3   C4   110.55  3.000
 0WY  H8   C3   C2   109.25  3.000
 0WY  H7   C3   C2   108.96  3.000
 0WY  C4   C3   C2   111.90  3.000
 0WY  C11  C4   C5   115.84  3.000
 0WY  C11  C4   C3   122.13  3.000
 0WY  C5   C4   C3   122.00  3.000
 0WY  C8   C5   N2   122.15  3.000
 0WY  C8   C5   C4   120.07  3.000
 0WY  N2   C5   C4   117.78  3.000
 0WY  C6   N2   C5   118.39  3.000
 0WY  N7   C6   N3   116.04  3.000
 0WY  N3   C6   N2   122.98  3.000
 0WY  N7   C6   N2   120.93  3.000
 0WY  H9   N3   C7   116.63  3.000
 0WY  H9   N3   C6   119.45  3.000
 0WY  C7   N3   C6   123.92  3.000
 0WY  O1   C7   C8   125.56  3.000
 0WY  C8   C7   N3   114.08  3.000
 0WY  O1   C7   N3   120.36  3.000
 0WY  C9   C8   C7   119.21  3.000
 0WY  C9   C8   C5   122.32  3.000
 0WY  C7   C8   C5   118.47  3.000
 0WY  H10  C9   C10  121.42  3.000
 0WY  H10  C9   C8   120.58  3.000
 0WY  C10  C9   C8   118.00  3.000
 0WY  N5   C10  C11  110.44  3.000
 0WY  N5   C10  C9   130.52  3.000
 0WY  C11  C10  C9   119.04  3.000
 0WY  N4   C11  C10  104.27  3.000
 0WY  N4   C11  C4   131.00  3.000
 0WY  C10  C11  C4   124.73  3.000
 0WY  H11  N4   C12  126.46  3.000
 0WY  H11  N4   C11  126.26  3.000
 0WY  C12  N4   C11  107.28  3.000
 0WY  N6   C12  N5   124.78  3.000
 0WY  N6   C12  N4   122.12  3.000
 0WY  N5   C12  N4   113.08  3.000
 0WY  C12  N5   C10  104.93  3.000
 0WY  H13  N6   C13  117.34  3.000
 0WY  H13  N6   C12  114.73  3.000
 0WY  C13  N6   C12  124.03  3.000
 0WY  H15  C13  H14  107.29  3.000
 0WY  H15  C13  C20  108.58  3.000
 0WY  H14  C13  C20  109.71  3.000
 0WY  H15  C13  N6   109.53  3.000
 0WY  H14  C13  N6   111.82  3.000
 0WY  C20  C13  N6   109.82  3.000
 0WY  H16  C14  C19  107.62  3.000
 0WY  H16  C14  C15  108.07  3.000
 0WY  C19  C14  C15  110.31  3.000
 0WY  H16  C14  C1   108.06  3.000
 0WY  C19  C14  C1   110.53  3.000
 0WY  C15  C14  C1   112.08  3.000
 0WY  H18  C15  H17  106.46  3.000
 0WY  H18  C15  C16  109.40  3.000
 0WY  H17  C15  C16  110.39  3.000
 0WY  H18  C15  C14  108.65  3.000
 0WY  H17  C15  C14  109.97  3.000
 0WY  C16  C15  C14  111.81  3.000
 0WY  H20  C16  H19  106.39  3.000
 0WY  H20  C16  C17  110.36  3.000
 0WY  H19  C16  C17  109.30  3.000
 0WY  H20  C16  C15  110.13  3.000
 0WY  H19  C16  C15  109.10  3.000
 0WY  C17  C16  C15  111.42  3.000
 0WY  H22  C17  H21  106.49  3.000
 0WY  H22  C17  C18  109.17  3.000
 0WY  H21  C17  C18  110.36  3.000
 0WY  H22  C17  C16  109.24  3.000
 0WY  H21  C17  C16  110.49  3.000
 0WY  C18  C17  C16  110.98  3.000
 0WY  H24  C18  H23  106.46  3.000
 0WY  H24  C18  C19  110.04  3.000
 0WY  H23  C18  C19  109.29  3.000
 0WY  H24  C18  C17  110.39  3.000
 0WY  H23  C18  C17  109.31  3.000
 0WY  C19  C18  C17  111.23  3.000
 0WY  H26  C19  H25  106.44  3.000
 0WY  H26  C19  C18  110.05  3.000
 0WY  H25  C19  C18  109.15  3.000
 0WY  H26  C19  C14  110.02  3.000
 0WY  H25  C19  C14  108.95  3.000
 0WY  C18  C19  C14  112.06  3.000
 0WY  H28  N7   H27  114.81  3.000
 0WY  H28  N7   C6   119.38  3.000
 0WY  H27  N7   C6   115.90  3.000
 0WY  H30  C20  H29  107.09  3.000
 0WY  H30  C20  C21  110.14  3.000
 0WY  H29  C20  C21  110.29  3.000
 0WY  H30  C20  C13  109.15  3.000
 0WY  H29  C20  C13  108.97  3.000
 0WY  C21  C20  C13  111.10  3.000
 0WY  C25  C21  C23  118.60  3.000
 0WY  C23  C21  C20  120.67  3.000
 0WY  C25  C21  C20  120.70  3.000
 0WY  H31  C22  C24  120.06  3.000
 0WY  H31  C22  C23  119.83  3.000
 0WY  C24  C22  C23  120.12  3.000
 0WY  H32  C23  C22  119.63  3.000
 0WY  H32  C23  C21  119.58  3.000
 0WY  C22  C23  C21  120.79  3.000
 0WY  H33  C24  C26  120.26  3.000
 0WY  H33  C24  C22  120.15  3.000
 0WY  C26  C24  C22  119.59  3.000
 0WY  H34  C25  C26  119.69  3.000
 0WY  H34  C25  C21  119.50  3.000
 0WY  C26  C25  C21  120.81  3.000
 0WY  H35  C26  C25  119.80  3.000
 0WY  H35  C26  C24  120.11  3.000
 0WY  C25  C26  C24  120.09  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
 0WY  CONST_01  C9   C8   C5   C4      0.00   0.0  0
 0WY  CONST_02  C9   C10  C11  C4      0.00   0.0  0
 0WY  CONST_03  N5   C10  C11  C4    180.00   0.0  0
 0WY  CONST_04  C12  N4   C11  C4    180.00   0.0  0
 0WY  CONST_05  C10  C9   C8   C5      0.00   0.0  0
 0WY  CONST_06  C10  C11  C4   C5      0.00   0.0  0
 0WY  CONST_07  N4   C11  C4   C5    180.00   0.0  0
 0WY  CONST_08  C11  C4   C5   C8      0.00   0.0  0
 0WY  CONST_09  C11  C10  C9   C8      0.00   0.0  0
 0WY  CONST_10  N5   C10  C9   C8    180.00   0.0  0
 0WY  CONST_11  N4   C11  C10  C9    180.00   0.0  0
 0WY  CONST_12  C12  N5   C10  C9    180.00   0.0  0
 0WY  CONST_13  C12  N4   C11  C10     0.00   0.0  0
 0WY  CONST_14  N4   C12  N5   C10     0.00   0.0  0
 0WY  CONST_15  C12  N5   C10  C11     0.00   0.0  0
 0WY  CONST_16  N5   C12  N4   C11     0.00   0.0  0
 0WY  CONST_17  N5   C10  C11  N4      0.00   0.0  0
 0WY  CONST_18  C24  C26  C25  C21     0.00   0.0  0
 0WY  CONST_19  C24  C22  C23  C21     0.00   0.0  0
 0WY  CONST_20  C25  C21  C23  C22     0.00   0.0  0
 0WY  CONST_21  C25  C26  C24  C22     0.00   0.0  0
 0WY  CONST_22  C26  C25  C21  C23     0.00   0.0  0
 0WY  CONST_23  C26  C24  C22  C23     0.00   0.0  0
 0WY  CONST_24  N3   C6   N2   C5      0.00   0.0  0
 0WY  CONST_25  C7   N3   C6   N2      0.00   0.0  0
 0WY  CONST_26  C8   C7   N3   C6      0.00   0.0  0
 0WY  CONST_27  N2   C5   C4   C3      0.00   0.0  0
 0WY  CONST_28  C8   C5   C4   C3    180.00   0.0  0
 0WY  CONST_29  C10  C11  C4   C3    180.00   0.0  0
 0WY  CONST_30  N4   C11  C4   C3      0.00   0.0  0
 0WY  CONST_31  N6   C12  N5   C10   180.00   0.0  0
 0WY  CONST_32  N6   C12  N4   C11   180.00   0.0  0
 0WY  CONST_33  C26  C25  C21  C20   180.00   0.0  0
 0WY  CONST_34  C22  C23  C21  C20   180.00   0.0  0
 0WY  CONST_35  N7   C6   N2   C5    180.00   0.0  0
 0WY  CONST_36  O1   C7   N3   C6    180.00   0.0  0
 0WY  CONST_37  N7   C6   N3   C7    180.00   0.0  0
 0WY  CONST_38  H11  N4   C11  C4      0.00   0.0  0
 0WY  CONST_39  H10  C9   C8   C5    180.00   0.0  0
 0WY  CONST_40  H35  C26  C25  C21   180.00   0.0  0
 0WY  CONST_41  H31  C22  C23  C21   180.00   0.0  0
 0WY  CONST_42  H34  C25  C21  C23   180.00   0.0  0
 0WY  CONST_43  H33  C24  C22  C23   180.00   0.0  0
 0WY  CONST_44  H32  C23  C22  C24   180.00   0.0  0
 0WY  CONST_45  H9   N3   C6   N2    180.00   0.0  0
 0WY  CONST_46  C13  N6   C12  N4      0.00   0.0  0
 0WY  CONST_47  C13  N6   C12  N5    180.00   0.0  0
 0WY  CONST_48  H13  N6   C12  N4    180.00   0.0  0
 0WY  CONST_49  H27  N7   C6   N2      0.00   0.0  0
 0WY  Var_01    C17  C16  C15  C14   -55.67  30.0  1
 0WY  Var_02    C17  C18  C19  C14    55.48  30.0  1
 0WY  Var_03    C18  C17  C16  C15    55.28  30.0  1
 0WY  Var_04    C19  C18  C17  C16   -55.07  30.0  1
 0WY  Var_05    C5   C4   C3   C2    -82.24  30.0  2
 0WY  Var_06    C25  C21  C20  C13    96.21  30.0  2
 0WY  Var_07    C4   C3   C2   N1   -177.79  30.0  2
 0WY  Var_08    C14  C1   N1   C2   -178.49  30.0  1
 0WY  Var_09    C20  C13  N6   C12   170.12  30.0  3
 0WY  Var_10    C21  C20  C13  N6   -178.95  30.0  3
 0WY  Var_11    C3   C2   N1   C1   -179.56  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
 0WY  chir_01  C14  C1  C15  C19  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
 0WY  plan-1  C20  0.020
 0WY  plan-1  C21  0.020
 0WY  plan-1  C22  0.020
 0WY  plan-1  C23  0.020
 0WY  plan-1  C24  0.020
 0WY  plan-1  C25  0.020
 0WY  plan-1  C26  0.020
 0WY  plan-1  H31  0.020
 0WY  plan-1  H32  0.020
 0WY  plan-1  H33  0.020
 0WY  plan-1  H34  0.020
 0WY  plan-1  H35  0.020
 0WY  plan-2  C3   0.020
 0WY  plan-2  C4   0.020
 0WY  plan-2  C5   0.020
 0WY  plan-2  N2   0.020
 0WY  plan-2  C6   0.020
 0WY  plan-2  N3   0.020
 0WY  plan-2  C7   0.020
 0WY  plan-2  C8   0.020
 0WY  plan-2  C9   0.020
 0WY  plan-2  C10  0.020
 0WY  plan-2  C11  0.020
 0WY  plan-2  N4   0.020
 0WY  plan-2  C12  0.020
 0WY  plan-2  N5   0.020
 0WY  plan-2  N6   0.020
 0WY  plan-2  O1   0.020
 0WY  plan-2  N7   0.020
 0WY  plan-2  H9   0.020
 0WY  plan-2  H10  0.020
 0WY  plan-2  H11  0.020
 0WY  plan-2  H27  0.020
 0WY  plan-2  H28  0.020
 0WY  plan-3  C12  0.020
 0WY  plan-3  N6   0.020
 0WY  plan-3  C13  0.020
 0WY  plan-3  H13  0.020

