# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 16:40:58 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(CCc2ccccc2)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
 9YI  9YI  "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione"
  ligand  56  32  .  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_9YI
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
 9YI  C10  C  CR6   0  -0.013   3.8402  -2.6379  81.9131
 9YI  C13  C  CR66  0   0.443   1.6924  -1.5037  83.2752
 9YI  C15  C  CR6   0   0.103   2.5909  -3.2408  81.8028
 9YI  C26  C  CH2   0  -0.521  -2.5889  -3.9691  84.0593
 9YI  C28  C  CR16  0  -0.301  -5.0368  -3.6082  84.5090
 9YI  C1   C  CH2   0  -0.547   7.5433  -5.9764  80.7776
 9YI  C2   C  CH2   0  -0.469   6.7601  -7.0047  81.5717
 9YI  C3   C  CH2   0  -0.567   6.2650  -6.3852  82.8655
 9YI  C4   C  C     0   0.381   5.4137  -5.1584  82.6347
 9YI  C5   C  C     0  -0.356   5.7332  -4.3395  81.4590
 9YI  C6   C  C     0   0.459   6.7888  -4.7024  80.6241
 9YI  C9   C  C     0   0.361   5.0421  -3.1023  81.1614
 9YI  C11  C  CR16  0  -0.252   4.0037  -1.4772  82.6603
 9YI  C12  C  CR16  0  -0.361   2.9554  -0.9162  83.3506
 9YI  C14  C  CR66  0  -0.150   1.5079  -2.6603  82.4989
 9YI  C16  C  CR6   0   0.586   0.1609  -3.2389  82.4401
 9YI  C19  C  CR6   0   0.741  -0.6536  -1.3911  83.8442
 9YI  C23  C  CH3   0  -0.733   2.4364  -4.4502  80.9246
 9YI  C27  C  CR6   0   0.120  -4.0290  -4.3800  83.9339
 9YI  C29  C  CR16  0  -0.238  -6.3723  -3.9557  84.3596
 9YI  C30  C  CR16  0  -0.269  -6.7204  -5.0834  83.6268
 9YI  C31  C  CR16  0  -0.238  -5.7244  -5.8594  83.0484
 9YI  C32  C  CR16  0  -0.304  -4.3894  -5.5085  83.2018
 9YI  N17  N  NR6   0  -0.622   0.6328  -0.9389  83.9614
 9YI  N18  N  NR6   0  -0.597  -0.8447  -2.5053  83.0490
 9YI  O7   O  OH1   0  -0.559   7.1871  -3.9458  79.6518
 9YI  O20  O  O     0  -0.436  -0.1154  -4.2871  81.8925
 9YI  O21  O  O     0  -0.478  -1.5870  -0.8550  84.4072
 9YI  O24  O  O     0  -0.472   5.4554  -2.3416  80.2728
 9YI  H1   H  HCH3  0   0.289  -0.0327   0.4555  85.3575
 9YI  H2   H  HCH3  0   0.262   1.6566  -0.0048  85.5356
 9YI  H3   H  HCH3  0   0.261   1.1638   1.0832  84.2219
 9YI  H4   H  HCH2  0   0.257  -1.9405  -4.8463  84.0191
 9YI  H5   H  HCH2  0   0.256  -2.4221  -3.4868  85.0243
 9YI  H7   H  HCH2  0   0.291   7.8137  -6.3442  79.7860
 9YI  H8   H  HCH2  0   0.289   8.4851  -5.7392  81.2870
 9YI  H9   H  HCH2  0   0.248   5.9135  -7.3608  80.9800
 9YI  H10  H  HCH2  0   0.263   7.3889  -7.8692  81.7817
 9YI  H11  H  HCH2  0   0.273   5.6931  -7.0951  83.4637
 9YI  H12  H  HCH2  0   0.270   7.1209  -6.0748  83.4771
 9YI  H15  H  HCR6  0   0.274   4.9770  -1.0072  82.7232
 9YI  H16  H  HCR6  0   0.295   3.1310  -0.0202  83.9249
 9YI  H17  H  HCH3  0   0.257   2.1708  -5.3350  81.4999
 9YI  H18  H  HCH3  0   0.259   1.6577  -4.3056  80.1791
 9YI  H19  H  HCH3  0   0.242   3.3570  -4.6711  80.3900
 9YI  H22  H  HCR6  0   0.252  -7.1418  -3.3468  84.8168
 9YI  H23  H  HCR6  0   0.252  -7.7610  -5.3577  83.5109
 9YI  H24  H  HCR6  0   0.252  -5.9865  -6.7418  82.4786
 9YI  H25  H  HCR6  0   0.246  -3.6166  -6.1199  82.7500
 9YI  H26  H  HOH1  0   0.491   6.6139  -3.1088  79.6799
 9YI  C22  C  CH3   0  -0.562   0.8721   0.2163  84.8141
 9YI  C25  C  CH2   0  -0.302  -2.2162  -3.0017  82.9359
 9YI  O8   O  O     0  -0.414   4.5430  -4.8538  83.4275
 9YI  H6   H  HCR6  0   0.247  -4.7707  -2.7274  85.0824
 9YI  H20  H  HCH2  0   0.274  -2.8859  -2.1454  82.9406
 9YI  H21  H  HCH2  0   0.272  -2.3199  -3.4886  81.9696

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
 9YI  O7   C6   single    1.295  0.020  1.295
 9YI  O24  C9   double    1.241  0.020  1.241
 9YI  C23  C15  single    1.503  0.020  1.503
 9YI  C6   C5   double    1.394  0.020  1.394
 9YI  C6   C1   single    1.489  0.020  1.489
 9YI  C9   C5   single    1.448  0.020  1.448
 9YI  C9   C10  single    1.492  0.020  1.492
 9YI  C5   C4   single    1.468  0.020  1.468
 9YI  C1   C2   single    1.517  0.020  1.517
 9YI  O20  C16  double    1.214  0.020  1.214
 9YI  C15  C10  aromatic  1.392  0.020  1.392
 9YI  C15  C14  aromatic  1.412  0.020  1.412
 9YI  C10  C11  aromatic  1.390  0.020  1.390
 9YI  C2   C3   single    1.518  0.020  1.518
 9YI  C16  C14  single    1.467  0.020  1.467
 9YI  C16  N18  single    1.386  0.020  1.386
 9YI  C14  C13  aromatic  1.405  0.020  1.405
 9YI  C4   O8   double    1.216  0.020  1.216
 9YI  C4   C3   single    1.511  0.020  1.511
 9YI  C11  C12  aromatic  1.375  0.020  1.375
 9YI  C25  N18  single    1.463  0.020  1.463
 9YI  C25  C26  single    1.529  0.020  1.529
 9YI  N18  C19  single    1.382  0.020  1.382
 9YI  C13  C12  aromatic  1.395  0.020  1.395
 9YI  C13  N17  single    1.383  0.020  1.383
 9YI  C31  C32  aromatic  1.389  0.020  1.389
 9YI  C31  C30  aromatic  1.389  0.020  1.389
 9YI  C32  C27  aromatic  1.393  0.020  1.393
 9YI  C30  C29  aromatic  1.389  0.020  1.389
 9YI  C19  N17  single    1.369  0.020  1.369
 9YI  C19  O21  double    1.215  0.020  1.215
 9YI  C27  C26  single    1.503  0.020  1.503
 9YI  C27  C28  aromatic  1.394  0.020  1.394
 9YI  N17  C22  single    1.456  0.020  1.456
 9YI  C29  C28  aromatic  1.388  0.020  1.388
 9YI  C22  H1   single    0.970  0.020  1.090
 9YI  C22  H2   single    0.970  0.020  1.090
 9YI  C22  H3   single    0.970  0.020  1.090
 9YI  C26  H4   single    0.970  0.020  1.090
 9YI  C26  H5   single    0.970  0.020  1.090
 9YI  C28  H6   single    0.930  0.020  1.080
 9YI  C1   H7   single    0.970  0.020  1.090
 9YI  C1   H8   single    0.970  0.020  1.090
 9YI  C2   H9   single    0.970  0.020  1.090
 9YI  C2   H10  single    0.970  0.020  1.090
 9YI  C3   H11  single    0.970  0.020  1.090
 9YI  C3   H12  single    0.970  0.020  1.090
 9YI  C11  H15  single    0.930  0.020  1.080
 9YI  C12  H16  single    0.930  0.020  1.080
 9YI  C23  H17  single    0.970  0.020  1.090
 9YI  C23  H18  single    0.970  0.020  1.090
 9YI  C23  H19  single    0.970  0.020  1.090
 9YI  C25  H20  single    0.970  0.020  1.090
 9YI  C25  H21  single    0.970  0.020  1.090
 9YI  C29  H22  single    0.930  0.020  1.080
 9YI  C30  H23  single    0.930  0.020  1.080
 9YI  C31  H24  single    0.930  0.020  1.080
 9YI  C32  H25  single    0.930  0.020  1.080
 9YI  O7   H26  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
 9YI  C11  C10  C9   115.86  3.000
 9YI  C11  C10  C15  120.66  3.000
 9YI  C9   C10  C15  123.26  3.000
 9YI  N17  C13  C14  120.64  3.000
 9YI  N17  C13  C12  119.66  3.000
 9YI  C14  C13  C12  119.70  3.000
 9YI  C23  C15  C14  122.69  3.000
 9YI  C14  C15  C10  118.12  3.000
 9YI  C23  C15  C10  119.17  3.000
 9YI  H5   C26  H4   107.26  3.000
 9YI  H5   C26  C27  109.94  3.000
 9YI  H4   C26  C27  110.27  3.000
 9YI  H5   C26  C25  109.44  3.000
 9YI  H4   C26  C25  109.67  3.000
 9YI  C27  C26  C25  110.21  3.000
 9YI  H6   C28  C29  119.76  3.000
 9YI  H6   C28  C27  119.39  3.000
 9YI  C29  C28  C27  120.85  3.000
 9YI  H8   C1   H7   106.39  3.000
 9YI  H8   C1   C6   107.34  3.000
 9YI  H7   C1   C6   108.68  3.000
 9YI  H8   C1   C2   110.29  3.000
 9YI  H7   C1   C2   112.02  3.000
 9YI  C6   C1   C2   111.86  3.000
 9YI  H10  C2   H9   107.04  3.000
 9YI  H10  C2   C3   110.35  3.000
 9YI  H9   C2   C3   109.99  3.000
 9YI  H10  C2   C1   109.93  3.000
 9YI  H9   C2   C1   109.73  3.000
 9YI  C3   C2   C1   109.76  3.000
 9YI  H12  C3   H11  106.72  3.000
 9YI  H12  C3   C4   107.16  3.000
 9YI  H11  C3   C4   108.48  3.000
 9YI  H12  C3   C2   109.66  3.000
 9YI  H11  C3   C2   111.91  3.000
 9YI  C4   C3   C2   112.64  3.000
 9YI  O8   C4   C5   122.56  3.000
 9YI  O8   C4   C3   120.47  3.000
 9YI  C5   C4   C3   116.91  3.000
 9YI  C9   C5   C6   117.44  3.000
 9YI  C9   C5   C4   122.50  3.000
 9YI  C6   C5   C4   119.95  3.000
 9YI  O7   C6   C5   122.05  3.000
 9YI  C5   C6   C1   123.02  3.000
 9YI  O7   C6   C1   114.93  3.000
 9YI  O24  C9   C5   120.80  3.000
 9YI  C5   C9   C10  123.16  3.000
 9YI  O24  C9   C10  116.00  3.000
 9YI  H15  C11  C12  118.63  3.000
 9YI  H15  C11  C10  119.96  3.000
 9YI  C12  C11  C10  121.39  3.000
 9YI  H16  C12  C11  118.82  3.000
 9YI  H16  C12  C13  121.74  3.000
 9YI  C11  C12  C13  119.43  3.000
 9YI  C16  C14  C15  121.48  3.000
 9YI  C16  C14  C13  117.86  3.000
 9YI  C15  C14  C13  120.66  3.000
 9YI  O20  C16  N18  119.34  3.000
 9YI  N18  C16  C14  116.09  3.000
 9YI  O20  C16  C14  124.56  3.000
 9YI  O21  C19  N18  121.08  3.000
 9YI  O21  C19  N17  122.46  3.000
 9YI  N18  C19  N17  116.46  3.000
 9YI  H19  C23  H18  107.23  3.000
 9YI  H19  C23  H17  107.54  3.000
 9YI  H18  C23  H17  107.20  3.000
 9YI  H19  C23  C15  111.34  3.000
 9YI  H18  C23  C15  111.55  3.000
 9YI  H17  C23  C15  111.74  3.000
 9YI  C32  C27  C28  118.59  3.000
 9YI  C28  C27  C26  120.47  3.000
 9YI  C32  C27  C26  120.89  3.000
 9YI  H22  C29  C30  120.09  3.000
 9YI  H22  C29  C28  119.84  3.000
 9YI  C30  C29  C28  120.07  3.000
 9YI  H23  C30  C31  120.22  3.000
 9YI  H23  C30  C29  120.21  3.000
 9YI  C31  C30  C29  119.58  3.000
 9YI  H24  C31  C32  119.79  3.000
 9YI  H24  C31  C30  120.07  3.000
 9YI  C32  C31  C30  120.15  3.000
 9YI  H25  C32  C31  119.79  3.000
 9YI  H25  C32  C27  119.44  3.000
 9YI  C31  C32  C27  120.77  3.000
 9YI  C19  N17  C22  117.83  3.000
 9YI  C22  N17  C13  119.26  3.000
 9YI  C19  N17  C13  122.87  3.000
 9YI  C25  N18  C19  116.59  3.000
 9YI  C19  N18  C16  125.40  3.000
 9YI  C25  N18  C16  117.82  3.000
 9YI  H26  O7   C6   106.70  3.000
 9YI  H3   C22  H2   109.20  3.000
 9YI  H3   C22  H1   108.72  3.000
 9YI  H2   C22  H1   108.34  3.000
 9YI  H3   C22  N17  110.92  3.000
 9YI  H2   C22  N17  110.22  3.000
 9YI  H1   C22  N17  109.40  3.000
 9YI  H21  C25  H20  107.33  3.000
 9YI  H21  C25  N18  108.07  3.000
 9YI  H20  C25  N18  108.06  3.000
 9YI  H21  C25  C26  110.28  3.000
 9YI  H20  C25  C26  110.19  3.000
 9YI  N18  C25  C26  112.74  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
 9YI  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 9YI  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 9YI  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 9YI  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 9YI  CONST_05  C31  C32  C27  C28     0.00   0.0  0
 9YI  CONST_06  C31  C30  C29  C28     0.00   0.0  0
 9YI  CONST_07  C14  C15  C10  C11     0.00   0.0  0
 9YI  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 9YI  CONST_09  C30  C31  C32  C27     0.00   0.0  0
 9YI  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 9YI  CONST_11  C32  C31  C30  C29     0.00   0.0  0
 9YI  CONST_12  C32  C27  C28  C29     0.00   0.0  0
 9YI  CONST_13  N18  C19  N17  C13     0.00   0.0  0
 9YI  CONST_14  C19  N18  C16  C14     0.00   0.0  0
 9YI  CONST_15  N17  C19  N18  C16     0.00   0.0  0
 9YI  CONST_16  C23  C15  C14  C13   180.00   0.0  0
 9YI  CONST_17  C31  C32  C27  C26   180.00   0.0  0
 9YI  CONST_18  C29  C28  C27  C26   180.00   0.0  0
 9YI  CONST_19  C14  C15  C10  C9    180.00   0.0  0
 9YI  CONST_20  C12  C11  C10  C9    180.00   0.0  0
 9YI  CONST_21  C23  C15  C10  C11   180.00   0.0  0
 9YI  CONST_22  C23  C15  C14  C16     0.00   0.0  0
 9YI  CONST_23  O21  C19  N17  C13   180.00   0.0  0
 9YI  CONST_24  N18  C19  N17  C22   180.00   0.0  0
 9YI  CONST_25  C25  N18  C16  C14   180.00   0.0  0
 9YI  CONST_26  O21  C19  N18  C16   180.00   0.0  0
 9YI  CONST_27  O20  C16  N18  C19   180.00   0.0  0
 9YI  CONST_28  N17  C19  N18  C25   180.00   0.0  0
 9YI  CONST_29  H16  C12  C11  C10   180.00   0.0  0
 9YI  CONST_30  H15  C11  C12  C13   180.00   0.0  0
 9YI  CONST_31  H15  C11  C10  C15   180.00   0.0  0
 9YI  CONST_32  H25  C32  C27  C28   180.00   0.0  0
 9YI  CONST_33  H23  C30  C29  C28   180.00   0.0  0
 9YI  CONST_34  H16  C12  C13  C14   180.00   0.0  0
 9YI  CONST_35  H24  C31  C32  C27   180.00   0.0  0
 9YI  CONST_36  H22  C29  C28  C27   180.00   0.0  0
 9YI  CONST_37  H24  C31  C30  C29   180.00   0.0  0
 9YI  CONST_38  H25  C32  C31  C30   180.00   0.0  0
 9YI  CONST_39  H6   C28  C29  C30   180.00   0.0  0
 9YI  CONST_40  H22  C29  C30  C31   180.00   0.0  0
 9YI  CONST_41  H23  C30  C31  C32   180.00   0.0  0
 9YI  CONST_42  H6   C28  C27  C32   180.00   0.0  0
 9YI  CONST_43  H16  C12  C13  N17     0.00   0.0  0
 9YI  CONST_44  O21  C19  N17  C22     0.00   0.0  0
 9YI  CONST_45  O20  C16  N18  C25     0.00   0.0  0
 9YI  CONST_46  O21  C19  N18  C25     0.00   0.0  0
 9YI  Var_01    C4   C5   C6   C1      6.57  30.0  1
 9YI  Var_02    C4   C3   C2   C1     57.27  30.0  1
 9YI  Var_03    C5   C6   C1   C2     20.06  30.0  1
 9YI  Var_04    C5   C4   C3   C2    -31.67  30.0  1
 9YI  Var_05    C6   C1   C2   C3    -50.74  30.0  1
 9YI  Var_06    C6   C5   C4   C3     -0.57  30.0  1
 9YI  Var_07    C6   C5   C9   C10   175.79  30.0  2
 9YI  Var_08    C4   C5   C9   C10    -7.99  30.0  2
 9YI  Var_09    C5   C9   C10  C15   -71.22  30.0  2
 9YI  Var_10    C9   C5   C6   C1   -177.11  30.0  1
 9YI  Var_11    O7   C6   C1   C2   -160.04  30.0  1
 9YI  Var_12    O8   C4   C3   C2    151.08  30.0  1
 9YI  Var_13    C9   C5   C4   C3   -176.70  30.0  1
 9YI  Var_14    O7   C6   C5   C4   -173.32  30.0  1
 9YI  Var_15    C11  C10  C9   C5    114.16  30.0  2
 9YI  Var_16    O8   C4   C5   C6    176.62  30.0  1
 9YI  Var_17    H11  C3   C2   C1    179.81  30.0  1
 9YI  Var_18    H12  C3   C2   C1    -61.97  30.0  1
 9YI  Var_19    H7   C1   C2   C3   -173.06  30.0  1
 9YI  Var_20    H8   C1   C2   C3     68.65  30.0  1
 9YI  Var_21    H9   C2   C3   C4    -63.55  30.0  1
 9YI  Var_22    H10  C2   C3   C4    178.58  30.0  1
 9YI  Var_23    H7   C1   C6   C5    144.27  30.0  1
 9YI  Var_24    H8   C1   C6   C5   -101.05  30.0  1
 9YI  Var_25    H11  C3   C4   C5   -156.11  30.0  1
 9YI  Var_26    H12  C3   C4   C5     89.01  30.0  1
 9YI  Var_27    H9   C2   C1   C6     70.24  30.0  1
 9YI  Var_28    H10  C2   C1   C6   -172.30  30.0  1
 9YI  Var_29    O24  C9   C10  C15   110.85  30.0  2
 9YI  Var_30    C16  N18  C25  C26    88.91  30.0  3
 9YI  Var_31    C19  N18  C25  C26   -86.39  30.0  3
 9YI  Var_32    C25  C26  C27  C28   -86.74  30.0  2
 9YI  Var_33    O24  C9   C5   C4    169.85  30.0  2
 9YI  Var_34    O24  C9   C5   C6     -6.37  30.0  2
 9YI  Var_35    O7   C6   C5   C9      3.00  30.0  1
 9YI  Var_36    O8   C4   C5   C9      0.49  30.0  1
 9YI  Var_37    O24  C9   C10  C11   -63.77  30.0  2
 9YI  Var_38    C32  C27  C26  C25    90.87  30.0  2
 9YI  Var_39    N18  C25  C26  C27   176.71  30.0  1
 9YI  Var_40    H17  C23  C15  C10   115.48  30.0  2
 9YI  Var_41    H18  C23  C15  C10  -124.54  30.0  2
 9YI  Var_42    H19  C23  C15  C10    -4.79  30.0  2
 9YI  Var_43    H1   C22  N17  C13  -173.54  30.0  3
 9YI  Var_44    H2   C22  N17  C13   -54.52  30.0  3
 9YI  Var_45    H3   C22  N17  C13    66.54  30.0  3
 9YI  Var_46    H4   C26  C27  C28   152.04  30.0  2
 9YI  Var_47    H5   C26  C27  C28    33.97  30.0  2
 9YI  Var_48    H17  C23  C15  C14   -66.35  30.0  2
 9YI  Var_49    H18  C23  C15  C14    53.63  30.0  2
 9YI  Var_50    H19  C23  C15  C14   173.38  30.0  2
 9YI  Var_51    H20  C25  N18  C16  -149.07  30.0  3
 9YI  Var_52    H21  C25  N18  C16   -33.23  30.0  3
 9YI  Var_53    H20  C25  N18  C19    35.63  30.0  3
 9YI  Var_54    H21  C25  N18  C19   151.47  30.0  3
 9YI  Var_55    H1   C22  N17  C19     8.53  30.0  3
 9YI  Var_56    H2   C22  N17  C19   127.55  30.0  3
 9YI  Var_57    H3   C22  N17  C19  -111.39  30.0  3
 9YI  Var_58    H4   C26  C27  C32   -30.35  30.0  2
 9YI  Var_59    H5   C26  C27  C32  -148.41  30.0  2
 9YI  Var_60    H7   C1   C6   O7    -35.83  30.0  1
 9YI  Var_61    H8   C1   C6   O7     78.85  30.0  1
 9YI  Var_62    H11  C3   C4   O8     26.64  30.0  1
 9YI  Var_63    H12  C3   C4   O8    -88.24  30.0  1
 9YI  Var_64    H20  C25  C26  C27    55.90  30.0  1
 9YI  Var_65    H21  C25  C26  C27   -62.40  30.0  1
 9YI  Var_66    H4   C26  C25  N18   -61.72  30.0  3
 9YI  Var_67    H5   C26  C25  N18    55.70  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
 9YI  plan-1  C26  0.020
 9YI  plan-1  C28  0.020
 9YI  plan-1  C27  0.020
 9YI  plan-1  C29  0.020
 9YI  plan-1  C30  0.020
 9YI  plan-1  C31  0.020
 9YI  plan-1  C32  0.020
 9YI  plan-1  H22  0.020
 9YI  plan-1  H23  0.020
 9YI  plan-1  H24  0.020
 9YI  plan-1  H25  0.020
 9YI  plan-1  H6   0.020
 9YI  plan-2  C3   0.020
 9YI  plan-2  C4   0.020
 9YI  plan-2  C5   0.020
 9YI  plan-2  O8   0.020
 9YI  plan-3  C10  0.020
 9YI  plan-3  C5   0.020
 9YI  plan-3  C9   0.020
 9YI  plan-3  O24  0.020
 9YI  plan-4  C10  0.020
 9YI  plan-4  C13  0.020
 9YI  plan-4  C15  0.020
 9YI  plan-4  C9   0.020
 9YI  plan-4  C11  0.020
 9YI  plan-4  C12  0.020
 9YI  plan-4  C14  0.020
 9YI  plan-4  C16  0.020
 9YI  plan-4  C19  0.020
 9YI  plan-4  C23  0.020
 9YI  plan-4  N17  0.020
 9YI  plan-4  N18  0.020
 9YI  plan-4  O20  0.020
 9YI  plan-4  O21  0.020
 9YI  plan-4  H15  0.020
 9YI  plan-4  H16  0.020
 9YI  plan-4  C22  0.020
 9YI  plan-4  C25  0.020

