# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 20:46:48 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(CCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
#
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
 9ZH  9ZH  "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione"
  ligand  59  33  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9ZH
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
 9ZH  C10  C  CR6   0  -0.010   3.0904  -2.4767  82.7844
 9ZH  C13  C  CR66  0   0.443   0.9720  -1.3683  84.2135
 9ZH  C15  C  CR6   0   0.102   1.8254  -3.0388  82.6412
 9ZH  C20  C  CR6   0   0.120  -4.8573  -5.2537  83.6685
 9ZH  C21  C  CR16  0  -0.311  -5.7682  -4.7891  82.7238
 9ZH  C22  C  CR16  0  -0.238  -5.9785  -5.4762  81.5340
 9ZH  C24  C  CR16  0  -0.238  -4.3629  -7.1172  82.2050
 9ZH  C26  C  CH2   0  -0.442  -3.2009  -3.9200  85.0446
 9ZH  C1   C  CH2   0  -0.547   6.6910  -5.8798  81.5160
 9ZH  C2   C  CH2   0  -0.467   6.5700  -6.4963  82.8975
 9ZH  C3   C  CH2   0  -0.567   5.1163  -6.5087  83.3374
 9ZH  C4   C  C     0   0.377   4.4997  -5.1306  83.3266
 9ZH  C5   C  C     0  -0.350   4.9233  -4.2205  82.2541
 9ZH  C6   C  C     0   0.458   5.9858  -4.5714  81.4229
 9ZH  C9   C  C     0   0.360   4.2838  -2.9421  82.0185
 9ZH  C11  C  CR16  0  -0.253   3.2829  -1.3630  83.5937
 9ZH  C12  C  CR16  0  -0.361   2.2480  -0.8127  84.3128
 9ZH  C14  C  CR66  0  -0.152   0.7592  -2.4765  83.3769
 9ZH  C16  C  CR6   0   0.588  -0.5940  -3.0400  83.3140
 9ZH  C19  C  CR6   0   0.738  -1.3611  -1.2735  84.8439
 9ZH  C23  C  CR16  0  -0.272  -5.2751  -6.6425  81.2697
 9ZH  C25  C  CR16  0  -0.298  -4.1577  -6.4279  83.3912
 9ZH  C27  C  CH2   0  -0.516  -4.6109  -4.5043  84.9510
 9ZH  C32  C  CH3   0  -0.735   1.6403  -4.1892  81.6926
 9ZH  N17  N  NR6   0  -0.622  -0.0719  -0.8205  84.9365
 9ZH  N18  N  NR6   0  -0.596  -1.5752  -2.3564  84.0132
 9ZH  O7   O  OH1   0  -0.559   6.4190  -3.7828  80.4917
 9ZH  O29  O  O     0  -0.438  -0.8905  -4.0445  82.6984
 9ZH  O30  O  O     0  -0.478  -2.2762  -0.7629  85.4582
 9ZH  O33  O  O     0  -0.473   4.7288  -2.1558  81.1683
 9ZH  H1   H  HCR6  0   0.246  -6.3198  -3.8772  82.9213
 9ZH  H2   H  HCR6  0   0.250  -6.6920  -5.0969  80.8133
 9ZH  H3   H  HCR6  0   0.250  -3.8110  -8.0279  82.0096
 9ZH  H4   H  HCH2  0   0.238  -2.4650  -4.7246  84.9761
 9ZH  H5   H  HCH2  0   0.243  -3.0735  -3.4589  86.0263
 9ZH  H6   H  HCH2  0   0.263  -3.6323  -2.0545  84.0496
 9ZH  H7   H  HCH2  0   0.265  -3.0859  -3.3178  82.9703
 9ZH  H8   H  HCH2  0   0.289   6.2377  -6.5418  80.7681
 9ZH  H9   H  HCH2  0   0.289   7.7327  -5.7455  81.2207
 9ZH  H10  H  HCH2  0   0.264   6.9699  -7.5096  82.8841
 9ZH  H11  H  HCH2  0   0.249   7.1710  -5.9266  83.6101
 9ZH  H12  H  HCH2  0   0.269   4.5308  -7.1313  82.6498
 9ZH  H13  H  HCH2  0   0.271   4.9998  -6.9364  84.3332
 9ZH  H16  H  HCR6  0   0.273   4.2669  -0.9196  83.6787
 9ZH  H17  H  HCR6  0   0.295   2.4465   0.0443  84.9370
 9ZH  H18  H  HCR6  0   0.251  -5.4360  -7.1793  80.3438
 9ZH  H19  H  HCR6  0   0.246  -3.4451  -6.8105  84.1134
 9ZH  H20  H  HCH2  0   0.244  -5.3469  -3.7029  85.0557
 9ZH  H21  H  HCH2  0   0.255  -4.7616  -5.1749  85.8008
 9ZH  H22  H  HCH3  0   0.289  -0.7155   0.5673  86.3491
 9ZH  H23  H  HCH3  0   0.261   0.9517   0.0384  86.5562
 9ZH  H24  H  HCH3  0   0.260   0.5297   1.1710  85.2558
 9ZH  H25  H  HCH3  0   0.257   1.3486  -5.0998  82.2120
 9ZH  H26  H  HCH3  0   0.260   0.8681  -3.9787  80.9557
 9ZH  H27  H  HCH3  0   0.242   2.5552  -4.4017  81.1449
 9ZH  H28  H  HOH1  0   0.491   5.8539  -2.9410  80.5353
 9ZH  C28  C  CH2   0  -0.297  -2.9390  -2.8871  83.9574
 9ZH  C31  C  CH3   0  -0.562   0.1922   0.3037  85.8223
 9ZH  O8   O  O     0  -0.411   3.6777  -4.8120  84.1642

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
 9ZH  O7   C6   single    1.295  0.020  1.295
 9ZH  O33  C9   double    1.241  0.020  1.241
 9ZH  C32  C15  single    1.502  0.020  1.502
 9ZH  C6   C1   single    1.489  0.020  1.489
 9ZH  C6   C5   double    1.394  0.020  1.394
 9ZH  C23  C24  aromatic  1.390  0.020  1.390
 9ZH  C23  C22  aromatic  1.387  0.020  1.387
 9ZH  C9   C5   single    1.449  0.020  1.449
 9ZH  C9   C10  single    1.492  0.020  1.492
 9ZH  C24  C25  aromatic  1.387  0.020  1.387
 9ZH  C1   C2   single    1.518  0.020  1.518
 9ZH  C5   C4   single    1.469  0.020  1.469
 9ZH  C22  C21  aromatic  1.390  0.020  1.390
 9ZH  O29  C16  double    1.215  0.020  1.215
 9ZH  C15  C10  aromatic  1.392  0.020  1.392
 9ZH  C15  C14  aromatic  1.412  0.020  1.412
 9ZH  C10  C11  aromatic  1.390  0.020  1.390
 9ZH  C25  C20  aromatic  1.395  0.020  1.395
 9ZH  C16  C14  single    1.467  0.020  1.467
 9ZH  C16  N18  single    1.385  0.020  1.385
 9ZH  C21  C20  aromatic  1.392  0.020  1.392
 9ZH  C14  C13  aromatic  1.405  0.020  1.405
 9ZH  C2   C3   single    1.519  0.020  1.519
 9ZH  C4   C3   single    1.510  0.020  1.510
 9ZH  C4   O8   double    1.216  0.020  1.216
 9ZH  C20  C27  single    1.506  0.020  1.506
 9ZH  C11  C12  aromatic  1.375  0.020  1.375
 9ZH  C28  N18  single    1.464  0.020  1.464
 9ZH  C28  C26  single    1.522  0.020  1.522
 9ZH  N18  C19  single    1.382  0.020  1.382
 9ZH  C13  C12  aromatic  1.395  0.020  1.395
 9ZH  C13  N17  single    1.383  0.020  1.383
 9ZH  C27  C26  single    1.529  0.020  1.529
 9ZH  C19  N17  single    1.370  0.020  1.370
 9ZH  C19  O30  double    1.215  0.020  1.215
 9ZH  N17  C31  single    1.455  0.020  1.455
 9ZH  C21  H1   single    0.930  0.020  1.080
 9ZH  C22  H2   single    0.930  0.020  1.080
 9ZH  C24  H3   single    0.930  0.020  1.080
 9ZH  C26  H4   single    0.970  0.020  1.090
 9ZH  C26  H5   single    0.970  0.020  1.090
 9ZH  C28  H6   single    0.970  0.020  1.090
 9ZH  C28  H7   single    0.970  0.020  1.090
 9ZH  C1   H8   single    0.970  0.020  1.090
 9ZH  C1   H9   single    0.970  0.020  1.090
 9ZH  C2   H10  single    0.970  0.020  1.090
 9ZH  C2   H11  single    0.970  0.020  1.090
 9ZH  C3   H12  single    0.970  0.020  1.090
 9ZH  C3   H13  single    0.970  0.020  1.090
 9ZH  C11  H16  single    0.930  0.020  1.080
 9ZH  C12  H17  single    0.930  0.020  1.080
 9ZH  C23  H18  single    0.930  0.020  1.080
 9ZH  C25  H19  single    0.930  0.020  1.080
 9ZH  C27  H20  single    0.970  0.020  1.090
 9ZH  C27  H21  single    0.970  0.020  1.090
 9ZH  C31  H22  single    0.970  0.020  1.090
 9ZH  C31  H23  single    0.970  0.020  1.090
 9ZH  C31  H24  single    0.970  0.020  1.090
 9ZH  C32  H25  single    0.970  0.020  1.090
 9ZH  C32  H26  single    0.970  0.020  1.090
 9ZH  C32  H27  single    0.970  0.020  1.090
 9ZH  O7   H28  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
 9ZH  C11  C10  C9   115.97  3.000
 9ZH  C11  C10  C15  120.62  3.000
 9ZH  C9   C10  C15  123.24  3.000
 9ZH  N17  C13  C14  120.63  3.000
 9ZH  N17  C13  C12  119.70  3.000
 9ZH  C14  C13  C12  119.68  3.000
 9ZH  C32  C15  C14  122.73  3.000
 9ZH  C14  C15  C10  118.16  3.000
 9ZH  C32  C15  C10  119.09  3.000
 9ZH  C27  C20  C25  120.42  3.000
 9ZH  C27  C20  C21  121.26  3.000
 9ZH  C25  C20  C21  118.31  3.000
 9ZH  H1   C21  C22  119.66  3.000
 9ZH  H1   C21  C20  119.35  3.000
 9ZH  C22  C21  C20  120.99  3.000
 9ZH  H2   C22  C23  120.12  3.000
 9ZH  H2   C22  C21  119.76  3.000
 9ZH  C23  C22  C21  120.12  3.000
 9ZH  H3   C24  C25  119.79  3.000
 9ZH  H3   C24  C23  120.02  3.000
 9ZH  C25  C24  C23  120.18  3.000
 9ZH  H5   C26  H4   106.78  3.000
 9ZH  H5   C26  C27  108.90  3.000
 9ZH  H4   C26  C27  109.62  3.000
 9ZH  H5   C26  C28  109.60  3.000
 9ZH  H4   C26  C28  109.82  3.000
 9ZH  C27  C26  C28  111.98  3.000
 9ZH  H9   C1   H8   106.52  3.000
 9ZH  H9   C1   C6   109.09  3.000
 9ZH  H8   C1   C6   106.97  3.000
 9ZH  H9   C1   C2   111.87  3.000
 9ZH  H8   C1   C2   110.04  3.000
 9ZH  C6   C1   C2   112.08  3.000
 9ZH  H11  C2   H10  106.93  3.000
 9ZH  H11  C2   C3   109.99  3.000
 9ZH  H10  C2   C3   110.32  3.000
 9ZH  H11  C2   C1   109.76  3.000
 9ZH  H10  C2   C1   109.71  3.000
 9ZH  C3   C2   C1   110.07  3.000
 9ZH  H13  C3   H12  107.03  3.000
 9ZH  H13  C3   C4   108.72  3.000
 9ZH  H12  C3   C4   107.20  3.000
 9ZH  H13  C3   C2   111.72  3.000
 9ZH  H12  C3   C2   109.51  3.000
 9ZH  C4   C3   C2   112.42  3.000
 9ZH  O8   C4   C5   122.37  3.000
 9ZH  O8   C4   C3   120.68  3.000
 9ZH  C5   C4   C3   116.93  3.000
 9ZH  C9   C5   C6   117.49  3.000
 9ZH  C9   C5   C4   122.56  3.000
 9ZH  C6   C5   C4   119.95  3.000
 9ZH  O7   C6   C5   122.04  3.000
 9ZH  C5   C6   C1   123.02  3.000
 9ZH  O7   C6   C1   114.93  3.000
 9ZH  O33  C9   C5   120.83  3.000
 9ZH  C5   C9   C10  123.01  3.000
 9ZH  O33  C9   C10  116.15  3.000
 9ZH  H16  C11  C12  118.62  3.000
 9ZH  H16  C11  C10  119.98  3.000
 9ZH  C12  C11  C10  121.39  3.000
 9ZH  H17  C12  C11  118.82  3.000
 9ZH  H17  C12  C13  121.73  3.000
 9ZH  C11  C12  C13  119.45  3.000
 9ZH  C16  C14  C15  121.41  3.000
 9ZH  C16  C14  C13  117.92  3.000
 9ZH  C15  C14  C13  120.66  3.000
 9ZH  O29  C16  N18  119.40  3.000
 9ZH  N18  C16  C14  116.24  3.000
 9ZH  O29  C16  C14  124.36  3.000
 9ZH  O30  C19  N18  121.12  3.000
 9ZH  O30  C19  N17  122.41  3.000
 9ZH  N18  C19  N17  116.47  3.000
 9ZH  H18  C23  C24  120.25  3.000
 9ZH  H18  C23  C22  120.30  3.000
 9ZH  C24  C23  C22  119.45  3.000
 9ZH  H19  C25  C24  119.44  3.000
 9ZH  H19  C25  C20  119.62  3.000
 9ZH  C24  C25  C20  120.94  3.000
 9ZH  H21  C27  H20  106.41  3.000
 9ZH  H21  C27  C26  108.30  3.000
 9ZH  H20  C27  C26  109.56  3.000
 9ZH  H21  C27  C20  109.53  3.000
 9ZH  H20  C27  C20  109.65  3.000
 9ZH  C26  C27  C20  113.15  3.000
 9ZH  H27  C32  H26  107.09  3.000
 9ZH  H27  C32  H25  107.60  3.000
 9ZH  H26  C32  H25  107.15  3.000
 9ZH  H27  C32  C15  111.35  3.000
 9ZH  H26  C32  C15  111.53  3.000
 9ZH  H25  C32  C15  111.87  3.000
 9ZH  C31  N17  C19  117.87  3.000
 9ZH  C31  N17  C13  119.15  3.000
 9ZH  C19  N17  C13  122.97  3.000
 9ZH  C19  N18  C16  125.49  3.000
 9ZH  C19  N18  C28  116.83  3.000
 9ZH  C16  N18  C28  117.49  3.000
 9ZH  H28  O7   C6   106.74  3.000
 9ZH  H7   C28  H6   107.11  3.000
 9ZH  H7   C28  N18  107.70  3.000
 9ZH  H6   C28  N18  108.24  3.000
 9ZH  H7   C28  C26  110.88  3.000
 9ZH  H6   C28  C26  110.45  3.000
 9ZH  N18  C28  C26  112.26  3.000
 9ZH  H24  C31  H23  109.17  3.000
 9ZH  H24  C31  H22  108.60  3.000
 9ZH  H23  C31  H22  108.44  3.000
 9ZH  H24  C31  N17  110.77  3.000
 9ZH  H23  C31  N17  110.40  3.000
 9ZH  H22  C31  N17  109.40  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
 9ZH  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 9ZH  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 9ZH  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 9ZH  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 9ZH  CONST_05  C23  C24  C25  C20     0.00   0.0  0
 9ZH  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 9ZH  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 9ZH  CONST_08  C24  C25  C20  C21     0.00   0.0  0
 9ZH  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 9ZH  CONST_10  C25  C20  C21  C22     0.00   0.0  0
 9ZH  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 9ZH  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 9ZH  CONST_13  N18  C19  N17  C13     0.00   0.0  0
 9ZH  CONST_14  C19  N18  C16  C14     0.00   0.0  0
 9ZH  CONST_15  N17  C19  N18  C16     0.00   0.0  0
 9ZH  CONST_16  C32  C15  C14  C13   180.00   0.0  0
 9ZH  CONST_17  C27  C20  C21  C22   180.00   0.0  0
 9ZH  CONST_18  C27  C20  C25  C24   180.00   0.0  0
 9ZH  CONST_19  C14  C15  C10  C9    180.00   0.0  0
 9ZH  CONST_20  C12  C11  C10  C9    180.00   0.0  0
 9ZH  CONST_21  C32  C15  C10  C11   180.00   0.0  0
 9ZH  CONST_22  C32  C15  C14  C16     0.00   0.0  0
 9ZH  CONST_23  O30  C19  N17  C13   180.00   0.0  0
 9ZH  CONST_24  C14  C16  N18  C28   180.00   0.0  0
 9ZH  CONST_25  N17  C19  N18  C28   180.00   0.0  0
 9ZH  CONST_26  O30  C19  N18  C16   180.00   0.0  0
 9ZH  CONST_27  O29  C16  N18  C19   180.00   0.0  0
 9ZH  CONST_28  N18  C19  N17  C31   180.00   0.0  0
 9ZH  CONST_29  H17  C12  C11  C10   180.00   0.0  0
 9ZH  CONST_30  H16  C11  C12  C13   180.00   0.0  0
 9ZH  CONST_31  H16  C11  C10  C15   180.00   0.0  0
 9ZH  CONST_32  H3   C24  C25  C20   180.00   0.0  0
 9ZH  CONST_33  H2   C22  C21  C20   180.00   0.0  0
 9ZH  CONST_34  H18  C23  C22  C21   180.00   0.0  0
 9ZH  CONST_35  H19  C25  C20  C21   180.00   0.0  0
 9ZH  CONST_36  H3   C24  C23  C22   180.00   0.0  0
 9ZH  CONST_37  H2   C22  C23  C24   180.00   0.0  0
 9ZH  CONST_38  H17  C12  C13  C14   180.00   0.0  0
 9ZH  CONST_39  H19  C25  C24  C23   180.00   0.0  0
 9ZH  CONST_40  H1   C21  C22  C23   180.00   0.0  0
 9ZH  CONST_41  H18  C23  C24  C25   180.00   0.0  0
 9ZH  CONST_42  H1   C21  C20  C25   180.00   0.0  0
 9ZH  CONST_43  H17  C12  C13  N17     0.00   0.0  0
 9ZH  CONST_44  O29  C16  N18  C28     0.00   0.0  0
 9ZH  CONST_45  O30  C19  N18  C28     0.00   0.0  0
 9ZH  CONST_46  O30  C19  N17  C31     0.00   0.0  0
 9ZH  Var_01    C4   C5   C6   C1      3.29  30.0  1
 9ZH  Var_02    C4   C3   C2   C1    -56.79  30.0  1
 9ZH  Var_03    C5   C6   C1   C2    -24.64  30.0  1
 9ZH  Var_04    C5   C4   C3   C2     36.18  30.0  1
 9ZH  Var_05    C6   C1   C2   C3     50.21  30.0  1
 9ZH  Var_06    C6   C5   C4   C3     -9.02  30.0  1
 9ZH  Var_07    C6   C5   C9   C10   176.55  30.0  2
 9ZH  Var_08    C4   C5   C9   C10    -3.94  30.0  2
 9ZH  Var_09    C5   C9   C10  C15   -70.25  30.0  2
 9ZH  Var_10    C9   C5   C6   C1   -177.18  30.0  1
 9ZH  Var_11    O7   C6   C1   C2    156.43  30.0  1
 9ZH  Var_12    O8   C4   C3   C2   -144.81  30.0  1
 9ZH  Var_13    C9   C5   C4   C3    171.48  30.0  1
 9ZH  Var_14    O7   C6   C5   C4   -177.86  30.0  1
 9ZH  Var_15    C11  C10  C9   C5    114.50  30.0  2
 9ZH  Var_16    O8   C4   C5   C6    171.99  30.0  1
 9ZH  Var_17    H12  C3   C2   C1     62.25  30.0  1
 9ZH  Var_18    H13  C3   C2   C1   -179.34  30.0  1
 9ZH  Var_19    H8   C1   C2   C3    -68.69  30.0  1
 9ZH  Var_20    H9   C1   C2   C3    173.11  30.0  1
 9ZH  Var_21    H10  C2   C3   C4   -178.00  30.0  1
 9ZH  Var_22    H11  C2   C3   C4     64.28  30.0  1
 9ZH  Var_23    H8   C1   C6   C5     96.05  30.0  1
 9ZH  Var_24    H9   C1   C6   C5   -149.10  30.0  1
 9ZH  Var_25    H12  C3   C4   C5    -84.21  30.0  1
 9ZH  Var_26    H13  C3   C4   C5    160.41  30.0  1
 9ZH  Var_27    H10  C2   C1   C6    171.79  30.0  1
 9ZH  Var_28    H11  C2   C1   C6    -70.99  30.0  1
 9ZH  Var_29    O33  C9   C10  C15   111.07  30.0  2
 9ZH  Var_30    C26  C27  C20  C21  -113.49  30.0  2
 9ZH  Var_31    C16  N18  C28  C26    88.09  30.0  3
 9ZH  Var_32    C19  N18  C28  C26   -87.10  30.0  3
 9ZH  Var_33    C25  C20  C27  C26    65.59  30.0  3
 9ZH  Var_34    O33  C9   C5   C4    174.68  30.0  3
 9ZH  Var_35    O33  C9   C5   C6     -4.83  30.0  3
 9ZH  Var_36    O7   C6   C5   C9      1.67  30.0  1
 9ZH  Var_37    O8   C4   C5   C9     -7.51  30.0  1
 9ZH  Var_38    O33  C9   C10  C11   -64.18  30.0  2
 9ZH  Var_39    H25  C32  C15  C10   115.69  30.0  2
 9ZH  Var_40    H26  C32  C15  C10  -124.32  30.0  2
 9ZH  Var_41    H27  C32  C15  C10    -4.76  30.0  2
 9ZH  Var_42    H22  C31  N17  C13  -176.71  30.0  3
 9ZH  Var_43    H23  C31  N17  C13   -57.45  30.0  3
 9ZH  Var_44    H24  C31  N17  C13    63.60  30.0  3
 9ZH  Var_45    H20  C27  C20  C21     9.14  30.0  2
 9ZH  Var_46    H21  C27  C20  C21   125.57  30.0  2
 9ZH  Var_47    H25  C32  C15  C14   -65.87  30.0  2
 9ZH  Var_48    H26  C32  C15  C14    54.13  30.0  2
 9ZH  Var_49    H27  C32  C15  C14   173.69  30.0  2
 9ZH  Var_50    H6   C28  N18  C16  -149.74  30.0  2
 9ZH  Var_51    H7   C28  N18  C16   -34.25  30.0  2
 9ZH  Var_52    H6   C28  N18  C19    35.07  30.0  2
 9ZH  Var_53    H7   C28  N18  C19   150.56  30.0  2
 9ZH  Var_54    H22  C31  N17  C19     4.35  30.0  3
 9ZH  Var_55    H23  C31  N17  C19   123.61  30.0  3
 9ZH  Var_56    H24  C31  N17  C19  -115.35  30.0  3
 9ZH  Var_57    H20  C27  C20  C25  -171.77  30.0  2
 9ZH  Var_58    H21  C27  C20  C25   -55.35  30.0  2
 9ZH  Var_59    H8   C1   C6   O7    -82.88  30.0  1
 9ZH  Var_60    H9   C1   C6   O7     31.97  30.0  1
 9ZH  Var_61    H12  C3   C4   O8     94.80  30.0  1
 9ZH  Var_62    H13  C3   C4   O8    -20.58  30.0  1
 9ZH  Var_63    C28  C26  C27  C20    62.81  30.0  3
 9ZH  Var_64    N18  C28  C26  C27  -178.06  30.0  1
 9ZH  Var_65    H4   C26  C27  C20   -59.33  30.0  3
 9ZH  Var_66    H5   C26  C27  C20  -175.82  30.0  3
 9ZH  Var_67    H4   C26  C28  N18   -56.03  30.0  3
 9ZH  Var_68    H5   C26  C28  N18    60.98  30.0  3
 9ZH  Var_69    H20  C27  C26  C28   -59.88  30.0  1
 9ZH  Var_70    H21  C27  C26  C28  -175.56  30.0  1
 9ZH  Var_71    H6   C28  C26  C27    61.03  30.0  1
 9ZH  Var_72    H7   C28  C26  C27   -57.54  30.0  1

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
 9ZH  plan-1  C20  0.020
 9ZH  plan-1  C21  0.020
 9ZH  plan-1  C22  0.020
 9ZH  plan-1  C24  0.020
 9ZH  plan-1  C23  0.020
 9ZH  plan-1  C25  0.020
 9ZH  plan-1  C27  0.020
 9ZH  plan-1  H1   0.020
 9ZH  plan-1  H2   0.020
 9ZH  plan-1  H3   0.020
 9ZH  plan-1  H18  0.020
 9ZH  plan-1  H19  0.020
 9ZH  plan-2  C3   0.020
 9ZH  plan-2  C4   0.020
 9ZH  plan-2  C5   0.020
 9ZH  plan-2  O8   0.020
 9ZH  plan-3  C10  0.020
 9ZH  plan-3  C5   0.020
 9ZH  plan-3  C9   0.020
 9ZH  plan-3  O33  0.020
 9ZH  plan-4  C10  0.020
 9ZH  plan-4  C13  0.020
 9ZH  plan-4  C15  0.020
 9ZH  plan-4  C9   0.020
 9ZH  plan-4  C11  0.020
 9ZH  plan-4  C12  0.020
 9ZH  plan-4  C14  0.020
 9ZH  plan-4  C16  0.020
 9ZH  plan-4  C19  0.020
 9ZH  plan-4  C32  0.020
 9ZH  plan-4  N17  0.020
 9ZH  plan-4  N18  0.020
 9ZH  plan-4  O29  0.020
 9ZH  plan-4  O30  0.020
 9ZH  plan-4  H16  0.020
 9ZH  plan-4  H17  0.020
 9ZH  plan-4  C28  0.020
 9ZH  plan-4  C31  0.020

