# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 06:02:48 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
#
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
 CQQ  CQQ  4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide  ligand  66  37  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQQ
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
 CQQ  C01  C  CR16  0  -0.094   -9.8941   1.5192   1.0882
 CQQ  N02  N  N     0  -0.399  -10.5073   2.6361   1.4521
 CQQ  C03  C  CR16  0  -0.060   -9.8381   3.7781   1.3448
 CQQ  C04  C  CR16  0  -0.314   -8.5310   3.8505   0.8847
 CQQ  C05  C  CR16  0  -0.162   -7.8948   2.6798   0.5137
 CQQ  C06  C  CR6   0  -0.044   -8.5878   1.4747   0.6033
 CQQ  C07  C  CR6   0   0.293   -7.9510   0.2038   0.2096
 CQQ  N08  N  N     0  -0.495   -6.6282   0.1885   0.1839
 CQQ  C09  C  CR16  0  -0.399   -8.6907  -0.9283  -0.1360
 CQQ  C10  C  CR16  0   0.010   -7.9617  -2.0470  -0.4860
 CQQ  N11  N  N     0  -0.464   -6.6362  -2.0770  -0.5096
 CQQ  C12  C  CR6   0   0.607   -6.0229  -0.9462  -0.1763
 CQQ  N13  N  NH1   0  -0.778   -4.6648  -0.8698  -0.1782
 CQQ  C14  C  CR6   0   0.407   -3.6789  -1.8037  -0.4799
 CQQ  C15  C  CR16  0  -0.456   -2.3630  -1.3362  -0.3647
 CQQ  C16  C  CR16  0  -0.336   -3.9181  -3.1197  -0.8733
 CQQ  C17  C  CR16  0  -0.231   -2.8317  -3.9440  -1.1368
 CQQ  C18  C  CR16  0  -0.375   -1.5306  -3.4965  -1.0243
 CQQ  C19  C  CR6   0   0.402   -1.2889  -2.1745  -0.6367
 CQQ  N20  N  NH1   0  -0.767    0.0499  -1.7879  -0.5368
 CQQ  C21  C  C     0   0.529    0.5735  -0.5515  -0.3264
 CQQ  O22  O  O     0  -0.463   -0.0999   0.4603  -0.2249
 CQQ  C23  C  CR6   0  -0.060    2.0589  -0.5001  -0.2408
 CQQ  C24  C  CR16  0  -0.254    2.6963   0.6947  -0.5615
 CQQ  C25  C  CR16  0  -0.305    4.0714   0.8301  -0.4904
 CQQ  C26  C  CR16  0  -0.281    2.8452  -1.5703   0.1849
 CQQ  C27  C  CR16  0  -0.338    4.2167  -1.4443   0.2776
 CQQ  C28  C  CR6   0   0.383    4.8540  -0.2460  -0.0609
 CQQ  N29  N  NH1   0  -0.749    6.2379  -0.2139   0.0682
 CQQ  C30  C  C     0   0.564    7.1090   0.8093  -0.1662
 CQQ  O31  O  O     0  -0.459    6.7695   1.9002  -0.5820
 CQQ  C32  C  CH2   0  -0.598    8.5446   0.4553   0.1543
 CQQ  C33  C  CH2   0  -0.441    9.5264   1.5762  -0.1454
 CQQ  C34  C  CH2   0  -0.252   10.9401   1.1736   0.2525
 CQQ  N35  N  NT    0  -0.408   11.9121   2.2388   0.0849
 CQQ  C36  C  CH3   0  -0.519   13.1557   1.9116   0.7488
 CQQ  C37  C  CH3   0  -0.528   12.1515   2.5560  -1.3070
 CQQ  H1   H  HCR6  0   0.265  -10.4676   0.6063   1.2058
 CQQ  H2   H  HCR6  0   0.272  -10.3647   4.6787   1.6396
 CQQ  H3   H  HCR6  0   0.277   -8.0284   4.8052   0.8162
 CQQ  H4   H  HCR6  0   0.275   -6.8761   2.6945   0.1500
 CQQ  H5   H  HCR6  0   0.276   -9.7696  -0.9438  -0.1538
 CQQ  H6   H  HCR6  0   0.278   -8.4671  -2.9641  -0.7669
 CQQ  H7   H  HNH1  0   0.410   -4.3254   0.0397   0.0974
 CQQ  H8   H  HCR6  0   0.292   -2.1955  -0.3129  -0.0667
 CQQ  H9   H  HCR6  0   0.284   -4.9223  -3.4943  -0.9738
 CQQ  H10  H  HCR6  0   0.260   -3.0144  -4.9667  -1.4401
 CQQ  H11  H  HCR6  0   0.267   -0.7029  -4.1630  -1.2349
 CQQ  H12  H  HNH1  0   0.422    0.7073  -2.5288  -0.7264
 CQQ  H13  H  HCR6  0   0.264    2.1108   1.5442  -0.8871
 CQQ  H14  H  HCR6  0   0.286    4.5196   1.7691  -0.7665
 CQQ  H15  H  HCR6  0   0.266    2.4020  -2.5127   0.4812
 CQQ  H16  H  HCR6  0   0.279    4.8022  -2.2862   0.6267
 CQQ  H17  H  HNH1  0   0.420    6.6511  -1.0705   0.4071
 CQQ  H18  H  HCH2  0   0.276    8.5982   0.1769   1.2125
 CQQ  H19  H  HCH2  0   0.275    8.8174  -0.4489  -0.3998
 CQQ  H20  H  HCH2  0   0.235    9.4774   1.8240  -1.2075
 CQQ  H21  H  HCH2  0   0.226   10.9332   0.8952   1.3107
 CQQ  H22  H  HCH2  0   0.185   11.2381   0.2643  -0.3010
 CQQ  H24  H  HCH3  0   0.189   13.6488   1.0171   0.3351
 CQQ  H25  H  HCH3  0   0.231   13.8556   2.7438   0.6617
 CQQ  H26  H  HCH3  0   0.231   12.9807   1.7322   1.8107
 CQQ  H27  H  HCH3  0   0.236   11.2387   2.8950  -1.7959
 CQQ  H28  H  HCH3  0   0.233   12.8783   3.3661  -1.3826
 CQQ  H29  H  HCH3  0   0.189   12.5419   1.7006  -1.8821
 CQQ  H30  H  HCH2  0   0.230    9.2479   2.4778   0.4045

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
 CQQ  C17  C16  aromatic  1.389  0.020  1.389
 CQQ  C17  C18  aromatic  1.381  0.020  1.381
 CQQ  O22  C21  double    1.220  0.020  1.220
 CQQ  C16  C14  aromatic  1.394  0.020  1.394
 CQQ  C18  C19  aromatic  1.399  0.020  1.399
 CQQ  C26  C27  aromatic  1.380  0.020  1.380
 CQQ  C26  C23  aromatic  1.395  0.020  1.395
 CQQ  C21  C23  single    1.489  0.020  1.489
 CQQ  C21  N20  single    1.359  0.020  1.359
 CQQ  C27  C28  aromatic  1.399  0.020  1.399
 CQQ  C23  C24  aromatic  1.392  0.020  1.392
 CQQ  C19  C15  aromatic  1.389  0.020  1.389
 CQQ  C19  N20  single    1.397  0.020  1.397
 CQQ  C14  N13  single    1.391  0.020  1.391
 CQQ  C14  C15  aromatic  1.401  0.020  1.401
 CQQ  C28  N29  single    1.390  0.020  1.390
 CQQ  C28  C25  aromatic  1.398  0.020  1.398
 CQQ  C24  C25  aromatic  1.384  0.020  1.384
 CQQ  O31  C30  double    1.216  0.020  1.216
 CQQ  N13  C12  single    1.360  0.020  1.360
 CQQ  N29  C30  single    1.364  0.020  1.364
 CQQ  C30  C32  single    1.513  0.020  1.513
 CQQ  C12  N08  aromatic  1.336  0.020  1.336
 CQQ  C12  N11  aromatic  1.329  0.020  1.329
 CQQ  N08  C07  aromatic  1.323  0.020  1.323
 CQQ  C01  N02  aromatic  1.325  0.020  1.325
 CQQ  C01  C06  aromatic  1.394  0.020  1.394
 CQQ  N02  C03  aromatic  1.328  0.020  1.328
 CQQ  N11  C10  aromatic  1.326  0.020  1.326
 CQQ  C07  C06  single    1.475  0.020  1.475
 CQQ  C07  C09  aromatic  1.396  0.020  1.396
 CQQ  C06  C05  aromatic  1.393  0.020  1.393
 CQQ  C03  C04  aromatic  1.388  0.020  1.388
 CQQ  C10  C09  aromatic  1.380  0.020  1.380
 CQQ  C05  C04  aromatic  1.383  0.020  1.383
 CQQ  C32  C33  single    1.520  0.020  1.520
 CQQ  C33  C34  single    1.523  0.020  1.523
 CQQ  C34  N35  single    1.452  0.020  1.452
 CQQ  N35  C37  single    1.448  0.020  1.448
 CQQ  N35  C36  single    1.447  0.020  1.447
 CQQ  C01  H1   single    0.930  0.020  1.080
 CQQ  C03  H2   single    0.930  0.020  1.080
 CQQ  C04  H3   single    0.930  0.020  1.080
 CQQ  C05  H4   single    0.930  0.020  1.080
 CQQ  C09  H5   single    0.930  0.020  1.080
 CQQ  C10  H6   single    0.930  0.020  1.080
 CQQ  N13  H7   single    0.860  0.020  1.020
 CQQ  C15  H8   single    0.930  0.020  1.080
 CQQ  C16  H9   single    0.930  0.020  1.080
 CQQ  C17  H10  single    0.930  0.020  1.080
 CQQ  C18  H11  single    0.930  0.020  1.080
 CQQ  N20  H12  single    0.860  0.020  1.020
 CQQ  C24  H13  single    0.930  0.020  1.080
 CQQ  C25  H14  single    0.930  0.020  1.080
 CQQ  C26  H15  single    0.930  0.020  1.080
 CQQ  C27  H16  single    0.930  0.020  1.080
 CQQ  N29  H17  single    0.860  0.020  1.020
 CQQ  C32  H18  single    0.970  0.020  1.090
 CQQ  C32  H19  single    0.970  0.020  1.090
 CQQ  C33  H20  single    0.970  0.020  1.090
 CQQ  C34  H21  single    0.970  0.020  1.090
 CQQ  C34  H22  single    0.970  0.020  1.090
 CQQ  C36  H24  single    0.970  0.020  1.090
 CQQ  C36  H25  single    0.970  0.020  1.090
 CQQ  C36  H26  single    0.970  0.020  1.090
 CQQ  C37  H27  single    0.970  0.020  1.090
 CQQ  C37  H28  single    0.970  0.020  1.090
 CQQ  C37  H29  single    0.970  0.020  1.090
 CQQ  C33  H30  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
 CQQ  H1   C01  C06  120.43  3.000
 CQQ  H1   C01  N02  115.78  3.000
 CQQ  C06  C01  N02  123.78  3.000
 CQQ  C03  N02  C01  118.00  3.000
 CQQ  H2   C03  C04  120.29  3.000
 CQQ  H2   C03  N02  116.59  3.000
 CQQ  C04  C03  N02  123.12  3.000
 CQQ  H3   C04  C05  121.10  3.000
 CQQ  H3   C04  C03  120.33  3.000
 CQQ  C05  C04  C03  118.56  3.000
 CQQ  H4   C05  C06  120.12  3.000
 CQQ  H4   C05  C04  120.79  3.000
 CQQ  C06  C05  C04  119.09  3.000
 CQQ  C07  C06  C05  120.89  3.000
 CQQ  C05  C06  C01  117.44  3.000
 CQQ  C07  C06  C01  121.66  3.000
 CQQ  C09  C07  N08  121.04  3.000
 CQQ  C09  C07  C06  122.42  3.000
 CQQ  N08  C07  C06  116.53  3.000
 CQQ  C12  N08  C07  117.91  3.000
 CQQ  H5   C09  C10  120.81  3.000
 CQQ  H5   C09  C07  123.06  3.000
 CQQ  C10  C09  C07  116.12  3.000
 CQQ  H6   C10  N11  116.24  3.000
 CQQ  H6   C10  C09  120.33  3.000
 CQQ  N11  C10  C09  123.42  3.000
 CQQ  C12  N11  C10  115.95  3.000
 CQQ  N13  C12  N11  120.55  3.000
 CQQ  N11  C12  N08  125.55  3.000
 CQQ  N13  C12  N08  113.90  3.000
 CQQ  H7   N13  C14  115.21  3.000
 CQQ  H7   N13  C12  112.71  3.000
 CQQ  C14  N13  C12  132.08  3.000
 CQQ  C16  C14  C15  119.94  3.000
 CQQ  C15  C14  N13  115.07  3.000
 CQQ  C16  C14  N13  124.98  3.000
 CQQ  H8   C15  C19  120.42  3.000
 CQQ  H8   C15  C14  119.01  3.000
 CQQ  C19  C15  C14  120.57  3.000
 CQQ  H9   C16  C17  120.36  3.000
 CQQ  H9   C16  C14  120.99  3.000
 CQQ  C17  C16  C14  118.66  3.000
 CQQ  H10  C17  C18  119.22  3.000
 CQQ  H10  C17  C16  118.82  3.000
 CQQ  C18  C17  C16  121.96  3.000
 CQQ  H11  C18  C19  120.23  3.000
 CQQ  H11  C18  C17  120.31  3.000
 CQQ  C19  C18  C17  119.46  3.000
 CQQ  N20  C19  C18  116.54  3.000
 CQQ  N20  C19  C15  124.05  3.000
 CQQ  C18  C19  C15  119.40  3.000
 CQQ  H12  N20  C21  116.51  3.000
 CQQ  H12  N20  C19  114.08  3.000
 CQQ  C21  N20  C19  129.19  3.000
 CQQ  C23  C21  O22  121.17  3.000
 CQQ  C23  C21  N20  115.13  3.000
 CQQ  O22  C21  N20  123.70  3.000
 CQQ  C26  C23  C24  118.09  3.000
 CQQ  C24  C23  C21  118.25  3.000
 CQQ  C26  C23  C21  123.62  3.000
 CQQ  H13  C24  C25  118.46  3.000
 CQQ  H13  C24  C23  119.71  3.000
 CQQ  C25  C24  C23  121.83  3.000
 CQQ  H14  C25  C28  121.14  3.000
 CQQ  H14  C25  C24  119.07  3.000
 CQQ  C28  C25  C24  119.78  3.000
 CQQ  H15  C26  C27  117.89  3.000
 CQQ  H15  C26  C23  121.37  3.000
 CQQ  C27  C26  C23  120.71  3.000
 CQQ  H16  C27  C28  119.83  3.000
 CQQ  H16  C27  C26  119.20  3.000
 CQQ  C28  C27  C26  120.97  3.000
 CQQ  N29  C28  C27  116.80  3.000
 CQQ  N29  C28  C25  124.60  3.000
 CQQ  C27  C28  C25  118.60  3.000
 CQQ  H17  N29  C30  115.64  3.000
 CQQ  H17  N29  C28  114.77  3.000
 CQQ  C30  N29  C28  129.57  3.000
 CQQ  C32  C30  O31  123.18  3.000
 CQQ  C32  C30  N29  113.21  3.000
 CQQ  O31  C30  N29  123.61  3.000
 CQQ  H19  C32  H18  105.47  3.000
 CQQ  H19  C32  C33  110.38  3.000
 CQQ  H18  C32  C33  110.26  3.000
 CQQ  H19  C32  C30  108.81  3.000
 CQQ  H18  C32  C30  108.09  3.000
 CQQ  C33  C32  C30  113.49  3.000
 CQQ  H30  C33  H20  106.92  3.000
 CQQ  H30  C33  C34  108.87  3.000
 CQQ  H20  C33  C34  110.85  3.000
 CQQ  H30  C33  C32  110.17  3.000
 CQQ  H20  C33  C32  109.28  3.000
 CQQ  C34  C33  C32  110.68  3.000
 CQQ  H22  C34  H21  106.06  3.000
 CQQ  H22  C34  N35  111.42  3.000
 CQQ  H21  C34  N35  107.61  3.000
 CQQ  H22  C34  C33  109.69  3.000
 CQQ  H21  C34  C33  108.30  3.000
 CQQ  N35  C34  C33  113.41  3.000
 CQQ  C37  N35  C36  110.40  3.000
 CQQ  C36  N35  C34  110.88  3.000
 CQQ  C37  N35  C34  112.49  3.000
 CQQ  H26  C36  H25  107.82  3.000
 CQQ  H26  C36  H24  107.68  3.000
 CQQ  H25  C36  H24  107.58  3.000
 CQQ  H26  C36  N35  110.23  3.000
 CQQ  H25  C36  N35  110.01  3.000
 CQQ  H24  C36  N35  113.32  3.000
 CQQ  H29  C37  H28  107.71  3.000
 CQQ  H29  C37  H27  107.70  3.000
 CQQ  H28  C37  H27  107.22  3.000
 CQQ  H29  C37  N35  112.97  3.000
 CQQ  H28  C37  N35  109.85  3.000
 CQQ  H27  C37  N35  111.17  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
 CQQ  CONST_01  C04  C03  N02  C01     0.00   0.0  0
 CQQ  CONST_04  C04  C05  C06  C01     0.00   0.0  0
 CQQ  CONST_05  C07  C06  C01  N02   180.00   0.0  0
 CQQ  CONST_06  C05  C06  C01  N02     0.00   0.0  0
 CQQ  CONST_07  C05  C04  C03  N02     0.00   0.0  0
 CQQ  CONST_08  C06  C01  N02  C03     0.00   0.0  0
 CQQ  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 CQQ  CONST_10  C07  C06  C05  C04   180.00   0.0  0
 CQQ  CONST_13  C12  N08  C07  C06   180.00   0.0  0
 CQQ  CONST_14  C10  C09  C07  C06   180.00   0.0  0
 CQQ  CONST_15  N11  C12  N08  C07     0.00   0.0  0
 CQQ  CONST_16  N11  C10  C09  C07     0.00   0.0  0
 CQQ  CONST_17  C10  N11  C12  N08     0.00   0.0  0
 CQQ  CONST_18  C10  C09  C07  N08     0.00   0.0  0
 CQQ  CONST_19  C12  N08  C07  C09     0.00   0.0  0
 CQQ  CONST_20  C12  N11  C10  C09     0.00   0.0  0
 CQQ  CONST_21  C18  C17  C16  C14     0.00   0.0  0
 CQQ  CONST_22  C18  C19  C15  C14     0.00   0.0  0
 CQQ  CONST_23  C17  C18  C19  C15     0.00   0.0  0
 CQQ  CONST_24  C17  C16  C14  C15     0.00   0.0  0
 CQQ  CONST_25  C19  C18  C17  C16     0.00   0.0  0
 CQQ  CONST_26  C19  C15  C14  C16     0.00   0.0  0
 CQQ  CONST_27  C28  C27  C26  C23     0.00   0.0  0
 CQQ  CONST_28  C28  C25  C24  C23     0.00   0.0  0
 CQQ  CONST_29  C27  C26  C23  C24     0.00   0.0  0
 CQQ  CONST_30  C27  C28  C25  C24     0.00   0.0  0
 CQQ  CONST_31  C26  C27  C28  C25     0.00   0.0  0
 CQQ  CONST_32  C26  C23  C24  C25     0.00   0.0  0
 CQQ  CONST_33  N13  C12  N08  C07   180.00   0.0  0
 CQQ  CONST_34  N13  C12  N11  C10   180.00   0.0  0
 CQQ  CONST_35  C17  C16  C14  N13   180.00   0.0  0
 CQQ  CONST_36  C19  C15  C14  N13   180.00   0.0  0
 CQQ  CONST_37  N20  C19  C15  C14   180.00   0.0  0
 CQQ  CONST_38  N20  C19  C18  C17   180.00   0.0  0
 CQQ  CONST_39  C27  C26  C23  C21   180.00   0.0  0
 CQQ  CONST_40  C25  C24  C23  C21   180.00   0.0  0
 CQQ  CONST_41  N29  C28  C25  C24   180.00   0.0  0
 CQQ  CONST_42  N29  C28  C27  C26   180.00   0.0  0
 CQQ  CONST_43  H2   C03  N02  C01   180.00   0.0  0
 CQQ  CONST_44  H4   C05  C06  C01   180.00   0.0  0
 CQQ  CONST_45  H3   C04  C03  N02   180.00   0.0  0
 CQQ  CONST_46  H1   C01  N02  C03   180.00   0.0  0
 CQQ  CONST_47  H5   C09  C07  C06     0.00   0.0  0
 CQQ  CONST_48  H6   C10  C09  C07   180.00   0.0  0
 CQQ  CONST_49  H10  C17  C16  C14   180.00   0.0  0
 CQQ  CONST_50  H11  C18  C19  C15   180.00   0.0  0
 CQQ  CONST_51  H9   C16  C14  C15   180.00   0.0  0
 CQQ  CONST_52  H8   C15  C14  C16   180.00   0.0  0
 CQQ  CONST_53  H16  C27  C26  C23   180.00   0.0  0
 CQQ  CONST_54  H14  C25  C24  C23   180.00   0.0  0
 CQQ  CONST_55  H15  C26  C23  C24   180.00   0.0  0
 CQQ  CONST_56  H13  C24  C23  C26   180.00   0.0  0
 CQQ  CONST_57  C23  C21  N20  C19   180.00   0.0  0
 CQQ  CONST_58  C21  N20  C19  C15     0.00   0.0  0
 CQQ  CONST_59  C21  N20  C19  C18   180.00   0.0  0
 CQQ  CONST_60  C30  N29  C28  C25     0.00   0.0  0
 CQQ  CONST_61  C30  N29  C28  C27   180.00   0.0  0
 CQQ  CONST_62  H12  N20  C19  C15   180.00   0.0  0
 CQQ  CONST_63  H17  N29  C28  C25   180.00   0.0  0
 CQQ  CONST_64  O22  C21  N20  C19     0.00   0.0  0
 CQQ  CONST_65  O31  C30  N29  C28     0.00   0.0  0
 CQQ  CONST_66  C32  C30  N29  C28   180.00   0.0  0
 CQQ  Var_01    C14  N13  C12  N08   179.79  30.0  2
 CQQ  Var_02    C16  C14  N13  C12    -0.08  30.0  3
 CQQ  Var_03    C26  C23  C21  N20   -27.50  30.0  2
 CQQ  Var_04    C33  C32  C30  N29   178.20  30.0  3
 CQQ  Var_05    C34  C33  C32  C30   177.69  30.0  3
 CQQ  Var_06    N35  C34  C33  C32  -175.63  30.0  3
 CQQ  Var_07    C37  N35  C34  C33   -68.73  30.0  3
 CQQ  Var_08    H27  C37  N35  C34    60.91  30.0  3
 CQQ  Var_09    H24  C36  N35  C34    62.68  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
 CQQ  plan-1  C01  0.020
 CQQ  plan-1  N02  0.020
 CQQ  plan-1  C03  0.020
 CQQ  plan-1  C04  0.020
 CQQ  plan-1  C05  0.020
 CQQ  plan-1  C06  0.020
 CQQ  plan-1  C07  0.020
 CQQ  plan-1  H1   0.020
 CQQ  plan-1  H2   0.020
 CQQ  plan-1  H3   0.020
 CQQ  plan-1  H4   0.020
 CQQ  plan-2  C06  0.020
 CQQ  plan-2  C07  0.020
 CQQ  plan-2  N08  0.020
 CQQ  plan-2  C09  0.020
 CQQ  plan-2  C10  0.020
 CQQ  plan-2  N11  0.020
 CQQ  plan-2  C12  0.020
 CQQ  plan-2  N13  0.020
 CQQ  plan-2  H5   0.020
 CQQ  plan-2  H6   0.020
 CQQ  plan-3  N13  0.020
 CQQ  plan-3  C14  0.020
 CQQ  plan-3  C15  0.020
 CQQ  plan-3  C16  0.020
 CQQ  plan-3  C17  0.020
 CQQ  plan-3  C18  0.020
 CQQ  plan-3  C19  0.020
 CQQ  plan-3  N20  0.020
 CQQ  plan-3  H8   0.020
 CQQ  plan-3  H9   0.020
 CQQ  plan-3  H10  0.020
 CQQ  plan-3  H11  0.020
 CQQ  plan-4  C21  0.020
 CQQ  plan-4  C23  0.020
 CQQ  plan-4  C24  0.020
 CQQ  plan-4  C25  0.020
 CQQ  plan-4  C26  0.020
 CQQ  plan-4  C27  0.020
 CQQ  plan-4  C28  0.020
 CQQ  plan-4  N29  0.020
 CQQ  plan-4  H13  0.020
 CQQ  plan-4  H14  0.020
 CQQ  plan-4  H15  0.020
 CQQ  plan-4  H16  0.020
 CQQ  plan-5  C19  0.020
 CQQ  plan-5  N20  0.020
 CQQ  plan-5  C21  0.020
 CQQ  plan-5  O22  0.020
 CQQ  plan-5  C23  0.020
 CQQ  plan-5  H12  0.020
 CQQ  plan-6  C28  0.020
 CQQ  plan-6  N29  0.020
 CQQ  plan-6  C30  0.020
 CQQ  plan-6  O31  0.020
 CQQ  plan-6  C32  0.020
 CQQ  plan-6  H17  0.020

