# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 22:40:16 2020
#   Inital geometry file: a 163 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[C@H]7CCC[C@H]7N=C16
#
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
 4QJ  4QJ  'None                     '  ligand  64  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4QJ
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
 4QJ  C4   C  CR16  0  -0.133   7.4468   1.5251   0.9079
 4QJ  C5   C  CR16  0  -0.304   3.3310   1.2144  -0.4866
 4QJ  C6   C  CR16  0  -0.264   3.9239  -0.9381  -1.3603
 4QJ  C7   C  CR16  0  -0.245   2.0818   1.1110  -1.0713
 4QJ  C8   C  CR16  0  -0.292   2.6727  -1.0379  -1.9497
 4QJ  C10  C  CR16  0  -0.344  -0.1923  -4.0573   0.6840
 4QJ  C13  C  CR6   0   0.074   4.2733   0.1922  -0.6247
 4QJ  C15  C  CR6   0   0.045   1.7396  -0.0164  -1.8140
 4QJ  C17  C  CR6   0   0.240   5.6092   0.2915  -0.0033
 4QJ  C20  C  CR5   0   0.681  -1.0538  -0.6918  -0.4980
 4QJ  C21  C  CR6   0   0.554  -2.8664  -0.3082   1.3361
 4QJ  C22  C  CR56  0   0.744  -4.0018   1.8160   0.8788
 4QJ  C24  C  CH2   0  -0.442  -5.9704   3.8793  -0.7296
 4QJ  C26  C  CR15  0  -0.143  -4.7065   3.7682   0.1337
 4QJ  C1   C  CR16  0  -0.279  -2.0676  -5.5695   0.7463
 4QJ  C2   C  CR16  0  -0.253  -2.8571  -4.5902   0.1567
 4QJ  C3   C  CR16  0  -0.249  -0.7303  -5.2951   1.0000
 4QJ  C9   C  CR16  0  -0.294  -2.3275  -3.3538  -0.1761
 4QJ  C11  C  CR16  0  -0.347   6.1871   1.5136   0.3242
 4QJ  C12  C  CR16  0  -0.458   8.1055   0.3328   1.1473
 4QJ  C14  C  CR56  0  -0.411  -2.1156  -0.0491   0.1378
 4QJ  C16  C  CR6   0   0.382  -0.9892  -3.0756   0.0965
 4QJ  C18  C  CR56  0   0.594  -2.2753   1.1364  -0.6000
 4QJ  C19  C  CR6   0   0.565   7.4317  -0.8141   0.7630
 4QJ  C23  C  CH2   0  -0.456  -5.7406   2.8960  -1.8744
 4QJ  C25  C  CH2   0  -0.447  -4.2684   3.1160  -2.2144
 4QJ  C27  C  CR15  0  -0.120  -3.5895   3.2898  -0.8539
 4QJ  C29  C  CH2   0  -0.385   0.3792  -0.1338  -2.4524
 4QJ  N30  N  N     0  -0.457   6.2533  -0.8594   0.2193
 4QJ  N31  N  N     0  -0.337  -1.4173   1.2585  -1.5803
 4QJ  N32  N  N     0  -0.491  -4.8308   2.7407   1.1627
 4QJ  N33  N  NR5   0  -0.353  -0.6938   0.1082  -1.5154
 4QJ  N34  N  N     0  -0.617  -3.2301   2.0248  -0.2380
 4QJ  N35  N  NR6   0  -0.606  -3.8319   0.6615   1.6152
 4QJ  O37  O  O     0  -0.444  -2.7019  -1.2645   2.0697
 4QJ  F38  F  F     0  -0.299   8.0212  -1.9972   0.9593
 4QJ  H1   H  HCR6  0   0.288   7.9151   2.4645   1.1682
 4QJ  H2   H  HCR6  0   0.260   3.5606   2.0953   0.0988
 4QJ  H3   H  HCR6  0   0.262   4.6350  -1.7444  -1.4769
 4QJ  H4   H  HCR6  0   0.262   1.3663   1.9138  -0.9414
 4QJ  H5   H  HCR6  0   0.270   2.4235  -1.9225  -2.5243
 4QJ  H7   H  HCH2  0   0.240  -6.8723   3.6825  -0.1493
 4QJ  H8   H  HCH2  0   0.229  -6.0518   4.8936  -1.1292
 4QJ  H9   H  HCR5  0   0.250  -4.4628   4.7238   0.6032
 4QJ  H13  H  HCR6  0   0.251  -2.4868  -6.5341   0.9996
 4QJ  H14  H  HCR6  0   0.256  -3.8981  -4.7914  -0.0611
 4QJ  H15  H  HCR6  0   0.257  -0.0971  -6.0472   1.4531
 4QJ  H16  H  HCR6  0   0.263  -2.9538  -2.6162  -0.6610
 4QJ  H17  H  HCR6  0   0.277   5.6804   2.4449   0.1168
 4QJ  H18  H  HCR6  0   0.293   9.0854   0.2924   1.6009
 4QJ  H19  H  HCH2  0   0.227  -5.9124   1.8686  -1.5414
 4QJ  H20  H  HCH2  0   0.243  -6.4001   3.0732  -2.7243
 4QJ  H21  H  HCH2  0   0.250  -3.8199   2.3172  -2.8066
 4QJ  H22  H  HCH2  0   0.239  -4.1552   4.0414  -2.7845
 4QJ  H23  H  HCR5  0   0.276  -2.7186   3.9460  -0.8937
 4QJ  H24  H  HCH2  0   0.306   0.2602   0.5944  -3.2537
 4QJ  H25  H  HCH2  0   0.290   0.2501  -1.1251  -2.8903
 4QJ  N36  N  NH1   0  -0.810  -0.4003  -1.8624  -0.2532
 4QJ  C28  C  CH3   0  -0.527  -4.6587   0.5184   2.8029
 4QJ  H6   H  HCR6  0   0.263   0.8501  -3.8499   0.8966
 4QJ  H10  H  HCH3  0   0.255  -5.6691   0.8495   2.5820
 4QJ  H11  H  HCH3  0   0.261  -4.6824  -0.5236   3.1009
 4QJ  H12  H  HCH3  0   0.250  -4.2682   1.1145   3.6278
 4QJ  H26  H  HNH1  0   0.408   0.6062  -1.8494  -0.3257

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
 4QJ  C24  C23  single    1.527  0.020  1.527
 4QJ  C24  C26  single    1.535  0.020  1.535
 4QJ  C23  C25  single    1.527  0.020  1.527
 4QJ  C26  C27  single    1.566  0.020  1.566
 4QJ  C26  N32  single    1.459  0.020  1.459
 4QJ  F38  C19  single    1.336  0.020  1.336
 4QJ  C25  C27  single    1.530  0.020  1.530
 4QJ  C27  N34  single    1.452  0.020  1.452
 4QJ  N32  C22  double    1.274  0.020  1.274
 4QJ  C19  N30  aromatic  1.299  0.020  1.299
 4QJ  C19  C12  aromatic  1.385  0.020  1.385
 4QJ  N30  C17  aromatic  1.338  0.020  1.338
 4QJ  N34  C22  single    1.374  0.020  1.374
 4QJ  N34  C18  single    1.353  0.020  1.353
 4QJ  C22  N35  single    1.380  0.020  1.380
 4QJ  C12  C4   aromatic  1.383  0.020  1.383
 4QJ  C6   C8   aromatic  1.387  0.020  1.387
 4QJ  C6   C13  aromatic  1.393  0.020  1.393
 4QJ  C8   C15  aromatic  1.390  0.020  1.390
 4QJ  N31  C18  aromatic  1.308  0.020  1.308
 4QJ  N31  N33  aromatic  1.360  0.020  1.360
 4QJ  C18  C14  aromatic  1.405  0.020  1.405
 4QJ  C17  C13  single    1.477  0.020  1.477
 4QJ  C17  C11  aromatic  1.391  0.020  1.391
 4QJ  C13  C5   aromatic  1.397  0.020  1.397
 4QJ  N35  C28  single    1.454  0.020  1.454
 4QJ  N35  C21  single    1.397  0.020  1.397
 4QJ  C4   C11  aromatic  1.388  0.020  1.388
 4QJ  C15  C29  single    1.507  0.020  1.507
 4QJ  C15  C7   aromatic  1.393  0.020  1.393
 4QJ  N33  C29  single    1.445  0.020  1.445
 4QJ  N33  C20  aromatic  1.343  0.020  1.343
 4QJ  C14  C21  single    1.438  0.020  1.438
 4QJ  C14  C20  aromatic  1.395  0.020  1.395
 4QJ  C21  O37  double    1.216  0.020  1.216
 4QJ  C5   C7   aromatic  1.383  0.020  1.383
 4QJ  C20  N36  single    1.363  0.020  1.363
 4QJ  N36  C16  single    1.393  0.020  1.393
 4QJ  C10  C16  aromatic  1.394  0.020  1.394
 4QJ  C10  C3   aromatic  1.386  0.020  1.386
 4QJ  C16  C9   aromatic  1.394  0.020  1.394
 4QJ  C3   C1   aromatic  1.389  0.020  1.389
 4QJ  C9   C2   aromatic  1.386  0.020  1.386
 4QJ  C1   C2   aromatic  1.389  0.020  1.389
 4QJ  C4   H1   single    0.930  0.020  1.080
 4QJ  C5   H2   single    0.930  0.020  1.080
 4QJ  C6   H3   single    0.930  0.020  1.080
 4QJ  C7   H4   single    0.930  0.020  1.080
 4QJ  C8   H5   single    0.930  0.020  1.080
 4QJ  C10  H6   single    0.930  0.020  1.080
 4QJ  C24  H7   single    0.970  0.020  1.090
 4QJ  C24  H8   single    0.970  0.020  1.090
 4QJ  C26  H9   single    0.970  0.020  1.090
 4QJ  C28  H10  single    0.970  0.020  1.090
 4QJ  C28  H11  single    0.970  0.020  1.090
 4QJ  C28  H12  single    0.970  0.020  1.090
 4QJ  C1   H13  single    0.930  0.020  1.080
 4QJ  C2   H14  single    0.930  0.020  1.080
 4QJ  C3   H15  single    0.930  0.020  1.080
 4QJ  C9   H16  single    0.930  0.020  1.080
 4QJ  C11  H17  single    0.930  0.020  1.080
 4QJ  C12  H18  single    0.930  0.020  1.080
 4QJ  C23  H19  single    0.970  0.020  1.090
 4QJ  C23  H20  single    0.970  0.020  1.090
 4QJ  C25  H21  single    0.970  0.020  1.090
 4QJ  C25  H22  single    0.970  0.020  1.090
 4QJ  C27  H23  single    0.970  0.020  1.090
 4QJ  C29  H24  single    0.970  0.020  1.090
 4QJ  C29  H25  single    0.970  0.020  1.090
 4QJ  N36  H26  single    0.860  0.020  1.020

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
 4QJ  H1   C4   C12  120.06  3.000
 4QJ  H1   C4   C11  120.09  3.000
 4QJ  C12  C4   C11  119.85  3.000
 4QJ  H2   C5   C13  120.39  3.000
 4QJ  H2   C5   C7   118.76  3.000
 4QJ  C13  C5   C7   120.84  3.000
 4QJ  H3   C6   C13  119.80  3.000
 4QJ  H3   C6   C8   119.60  3.000
 4QJ  C13  C6   C8   120.61  3.000
 4QJ  H4   C7   C15  120.10  3.000
 4QJ  H4   C7   C5   119.37  3.000
 4QJ  C15  C7   C5   120.52  3.000
 4QJ  H5   C8   C15  119.81  3.000
 4QJ  H5   C8   C6   119.44  3.000
 4QJ  C15  C8   C6   120.75  3.000
 4QJ  H6   C10  C16  119.85  3.000
 4QJ  H6   C10  C3   119.96  3.000
 4QJ  C16  C10  C3   120.20  3.000
 4QJ  C17  C13  C6   120.24  3.000
 4QJ  C17  C13  C5   121.29  3.000
 4QJ  C6   C13  C5   118.47  3.000
 4QJ  C29  C15  C8   120.48  3.000
 4QJ  C29  C15  C7   120.71  3.000
 4QJ  C8   C15  C7   118.81  3.000
 4QJ  N30  C17  C11  121.12  3.000
 4QJ  C11  C17  C13  122.27  3.000
 4QJ  N30  C17  C13  116.60  3.000
 4QJ  N36  C20  N33  121.27  3.000
 4QJ  N36  C20  C14  132.77  3.000
 4QJ  N33  C20  C14  105.96  3.000
 4QJ  O37  C21  N35  121.25  3.000
 4QJ  O37  C21  C14  125.01  3.000
 4QJ  N35  C21  C14  113.73  3.000
 4QJ  N35  C22  N34  119.47  3.000
 4QJ  N35  C22  N32  124.65  3.000
 4QJ  N34  C22  N32  115.88  3.000
 4QJ  H8   C24  H7   107.48  3.000
 4QJ  H8   C24  C23  109.55  3.000
 4QJ  H7   C24  C23  114.04  3.000
 4QJ  H8   C24  C26  109.52  3.000
 4QJ  H7   C24  C26  111.64  3.000
 4QJ  C23  C24  C26  104.55  3.000
 4QJ  H9   C26  N32  109.39  3.000
 4QJ  H9   C26  C27  112.28  3.000
 4QJ  N32  C26  C27  106.88  3.000
 4QJ  H9   C26  C24  111.24  3.000
 4QJ  N32  C26  C24  112.18  3.000
 4QJ  C27  C26  C24  104.76  3.000
 4QJ  H13  C1   C3   120.44  3.000
 4QJ  H13  C1   C2   120.51  3.000
 4QJ  C3   C1   C2   119.04  3.000
 4QJ  H14  C2   C9   119.02  3.000
 4QJ  H14  C2   C1   120.06  3.000
 4QJ  C9   C2   C1   120.92  3.000
 4QJ  H15  C3   C1   120.16  3.000
 4QJ  H15  C3   C10  119.27  3.000
 4QJ  C1   C3   C10  120.57  3.000
 4QJ  H16  C9   C16  120.47  3.000
 4QJ  H16  C9   C2   119.64  3.000
 4QJ  C16  C9   C2   119.87  3.000
 4QJ  H17  C11  C17  121.16  3.000
 4QJ  H17  C11  C4   119.94  3.000
 4QJ  C17  C11  C4   118.89  3.000
 4QJ  H18  C12  C19  121.79  3.000
 4QJ  H18  C12  C4   122.47  3.000
 4QJ  C19  C12  C4   115.74  3.000
 4QJ  C18  C14  C21  122.03  3.000
 4QJ  C21  C14  C20  134.00  3.000
 4QJ  C18  C14  C20  103.64  3.000
 4QJ  N36  C16  C9   122.05  3.000
 4QJ  C9   C16  C10  119.38  3.000
 4QJ  N36  C16  C10  118.51  3.000
 4QJ  N34  C18  N31  127.00  3.000
 4QJ  N31  C18  C14  113.42  3.000
 4QJ  N34  C18  C14  119.56  3.000
 4QJ  F38  C19  N30  115.53  3.000
 4QJ  N30  C19  C12  125.92  3.000
 4QJ  F38  C19  C12  118.55  3.000
 4QJ  H20  C23  H19  107.16  3.000
 4QJ  H20  C23  C25  112.72  3.000
 4QJ  H19  C23  C25  110.77  3.000
 4QJ  H20  C23  C24  112.88  3.000
 4QJ  H19  C23  C24  110.68  3.000
 4QJ  C25  C23  C24  102.67  3.000
 4QJ  H22  C25  H21  107.12  3.000
 4QJ  H22  C25  C27  108.76  3.000
 4QJ  H21  C25  C27  112.54  3.000
 4QJ  H22  C25  C23  109.76  3.000
 4QJ  H21  C25  C23  114.31  3.000
 4QJ  C27  C25  C23  104.25  3.000
 4QJ  H23  C27  N34  109.99  3.000
 4QJ  H23  C27  C25  112.95  3.000
 4QJ  N34  C27  C25  112.83  3.000
 4QJ  H23  C27  C26  114.12  3.000
 4QJ  N34  C27  C26  100.09  3.000
 4QJ  C25  C27  C26  106.20  3.000
 4QJ  H25  C29  H24  107.41  3.000
 4QJ  H25  C29  N33  108.94  3.000
 4QJ  H24  C29  N33  106.49  3.000
 4QJ  H25  C29  C15  110.33  3.000
 4QJ  H24  C29  C15  110.98  3.000
 4QJ  N33  C29  C15  112.49  3.000
 4QJ  C19  N30  C17  118.47  3.000
 4QJ  N33  N31  C18  103.54  3.000
 4QJ  C26  N32  C22  107.37  3.000
 4QJ  N31  N33  C29  120.37  3.000
 4QJ  C29  N33  C20  126.18  3.000
 4QJ  N31  N33  C20  113.40  3.000
 4QJ  C27  N34  C18  129.27  3.000
 4QJ  C18  N34  C22  120.93  3.000
 4QJ  C27  N34  C22  109.77  3.000
 4QJ  C28  N35  C22  116.63  3.000
 4QJ  C28  N35  C21  119.21  3.000
 4QJ  C22  N35  C21  124.02  3.000
 4QJ  H26  N36  C16  116.80  3.000
 4QJ  H26  N36  C20  117.02  3.000
 4QJ  C16  N36  C20  126.18  3.000
 4QJ  H12  C28  H11  108.99  3.000
 4QJ  H12  C28  H10  108.69  3.000
 4QJ  H11  C28  H10  109.18  3.000
 4QJ  H12  C28  N35  111.14  3.000
 4QJ  H11  C28  N35  109.36  3.000
 4QJ  H10  C28  N35  109.45  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
 4QJ  CONST_01  N30  C19  C12  C4      0.00   0.0  0
 4QJ  CONST_02  N30  C17  C11  C4      0.00   0.0  0
 4QJ  CONST_03  C13  C17  C11  C4    180.00   0.0  0
 4QJ  CONST_04  C8   C6   C13  C5      0.00   0.0  0
 4QJ  CONST_07  C8   C15  C7   C5      0.00   0.0  0
 4QJ  CONST_08  C7   C15  C8   C6      0.00   0.0  0
 4QJ  CONST_11  C7   C5   C13  C6      0.00   0.0  0
 4QJ  CONST_12  C17  C13  C5   C7    180.00   0.0  0
 4QJ  CONST_13  C17  C13  C6   C8    180.00   0.0  0
 4QJ  CONST_14  C2   C9   C16  C10     0.00   0.0  0
 4QJ  CONST_15  C2   C1   C3   C10     0.00   0.0  0
 4QJ  CONST_16  C15  C8   C6   C13     0.00   0.0  0
 4QJ  CONST_17  C19  N30  C17  C13   180.00   0.0  0
 4QJ  CONST_18  C15  C7   C5   C13     0.00   0.0  0
 4QJ  CONST_19  C12  C19  N30  C17     0.00   0.0  0
 4QJ  CONST_20  C12  C4   C11  C17     0.00   0.0  0
 4QJ  CONST_21  C18  N31  N33  C20     0.00   0.0  0
 4QJ  CONST_22  N31  C18  C14  C20     0.00   0.0  0
 4QJ  CONST_23  C16  C10  C3   C1      0.00   0.0  0
 4QJ  CONST_24  C16  C9   C2   C1      0.00   0.0  0
 4QJ  CONST_25  C9   C16  C10  C3      0.00   0.0  0
 4QJ  CONST_26  C9   C2   C1   C3      0.00   0.0  0
 4QJ  CONST_27  C19  N30  C17  C11     0.00   0.0  0
 4QJ  CONST_28  C19  C12  C4   C11     0.00   0.0  0
 4QJ  CONST_29  N33  N31  C18  C14     0.00   0.0  0
 4QJ  CONST_30  N31  N33  C20  C14     0.00   0.0  0
 4QJ  CONST_31  N33  C20  C14  C18     0.00   0.0  0
 4QJ  CONST_32  N32  C22  N35  C21   180.00   0.0  0
 4QJ  CONST_33  N34  C22  N35  C21     0.00   0.0  0
 4QJ  CONST_34  C14  C21  N35  C22     0.00   0.0  0
 4QJ  CONST_35  N34  C22  N32  C26     0.00   0.0  0
 4QJ  CONST_36  N35  C22  N32  C26   180.00   0.0  0
 4QJ  CONST_37  N32  C22  N34  C18   180.00   0.0  0
 4QJ  CONST_38  N35  C22  N34  C18     0.00   0.0  0
 4QJ  CONST_39  N32  C22  N34  C27     0.00   0.0  0
 4QJ  CONST_40  N35  C22  N34  C27   180.00   0.0  0
 4QJ  CONST_41  F38  C19  C12  C4    180.00   0.0  0
 4QJ  CONST_42  C29  C15  C7   C5    180.00   0.0  0
 4QJ  CONST_43  C29  C15  C8   C6    180.00   0.0  0
 4QJ  CONST_44  F38  C19  N30  C17   180.00   0.0  0
 4QJ  CONST_45  N36  C20  C14  C21     0.00   0.0  0
 4QJ  CONST_46  N36  C16  C9   C2    180.00   0.0  0
 4QJ  CONST_47  N36  C16  C10  C3    180.00   0.0  0
 4QJ  CONST_48  C29  N33  C20  C14   180.00   0.0  0
 4QJ  CONST_49  C29  N33  N31  C18   180.00   0.0  0
 4QJ  CONST_50  N36  C20  C14  C18   180.00   0.0  0
 4QJ  CONST_51  N36  C20  N33  N31   180.00   0.0  0
 4QJ  CONST_52  O37  C21  N35  C22   180.00   0.0  0
 4QJ  CONST_53  N32  C22  N35  C28     0.00   0.0  0
 4QJ  CONST_54  N34  C22  N35  C28   180.00   0.0  0
 4QJ  CONST_55  C14  C21  N35  C28   180.00   0.0  0
 4QJ  CONST_56  H3   C6   C13  C5    180.00   0.0  0
 4QJ  CONST_57  H2   C5   C13  C6    180.00   0.0  0
 4QJ  CONST_58  H5   C8   C15  C7    180.00   0.0  0
 4QJ  CONST_59  H4   C7   C15  C8    180.00   0.0  0
 4QJ  CONST_60  H16  C9   C16  C10   180.00   0.0  0
 4QJ  CONST_61  H13  C1   C3   C10   180.00   0.0  0
 4QJ  CONST_62  H17  C11  C17  C13     0.00   0.0  0
 4QJ  CONST_63  H1   C4   C11  C17   180.00   0.0  0
 4QJ  CONST_64  H6   C10  C3   C1    180.00   0.0  0
 4QJ  CONST_65  H15  C3   C1   C2    180.00   0.0  0
 4QJ  CONST_66  H14  C2   C1   C3    180.00   0.0  0
 4QJ  CONST_67  H18  C12  C4   C11   180.00   0.0  0
 4QJ  CONST_68  O37  C21  N35  C28     0.00   0.0  0
 4QJ  Var_01    C27  C25  C23  C24    39.75  30.0  1
 4QJ  Var_02    C25  C23  C24  C26   -40.93  30.0  1
 4QJ  Var_03    N33  C29  C15  C7    -51.53  30.0  2
 4QJ  Var_04    C20  N36  C16  C10  -161.54  30.0  3
 4QJ  Var_05    N31  N33  C29  C15   107.59  30.0  1
 4QJ  Var_06    C16  N36  C20  C14    42.64  30.0  2
 4QJ  Var_07    H10  C28  N35  C21  -142.37  30.0  3

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
 4QJ  chir_01  C26  C24  C27  N32  positiv
 4QJ  chir_02  C27  N34  C25  C26  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
 4QJ  plan-1  C5   0.020
 4QJ  plan-1  C6   0.020
 4QJ  plan-1  C7   0.020
 4QJ  plan-1  C8   0.020
 4QJ  plan-1  C13  0.020
 4QJ  plan-1  C15  0.020
 4QJ  plan-1  C17  0.020
 4QJ  plan-1  C29  0.020
 4QJ  plan-1  H2   0.020
 4QJ  plan-1  H3   0.020
 4QJ  plan-1  H4   0.020
 4QJ  plan-1  H5   0.020
 4QJ  plan-2  C10  0.020
 4QJ  plan-2  C1   0.020
 4QJ  plan-2  C2   0.020
 4QJ  plan-2  C3   0.020
 4QJ  plan-2  C9   0.020
 4QJ  plan-2  C16  0.020
 4QJ  plan-2  H13  0.020
 4QJ  plan-2  H14  0.020
 4QJ  plan-2  H15  0.020
 4QJ  plan-2  H16  0.020
 4QJ  plan-2  N36  0.020
 4QJ  plan-2  H6   0.020
 4QJ  plan-3  C4   0.020
 4QJ  plan-3  C13  0.020
 4QJ  plan-3  C17  0.020
 4QJ  plan-3  C11  0.020
 4QJ  plan-3  C12  0.020
 4QJ  plan-3  C19  0.020
 4QJ  plan-3  N30  0.020
 4QJ  plan-3  F38  0.020
 4QJ  plan-3  H1   0.020
 4QJ  plan-3  H17  0.020
 4QJ  plan-3  H18  0.020
 4QJ  plan-4  C20  0.020
 4QJ  plan-4  C21  0.020
 4QJ  plan-4  C22  0.020
 4QJ  plan-4  C26  0.020
 4QJ  plan-4  C14  0.020
 4QJ  plan-4  C18  0.020
 4QJ  plan-4  C27  0.020
 4QJ  plan-4  C29  0.020
 4QJ  plan-4  N31  0.020
 4QJ  plan-4  N32  0.020
 4QJ  plan-4  N33  0.020
 4QJ  plan-4  N34  0.020
 4QJ  plan-4  N35  0.020
 4QJ  plan-4  O37  0.020
 4QJ  plan-4  N36  0.020
 4QJ  plan-4  C28  0.020

