# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 13:38:51 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14
#
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
 72K  72K  4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide  ligand  66  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_72K
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
 72K  C18  C  CR16  0  -0.254   8.5320   1.7319   1.0574
 72K  C20  C  CR16  0  -0.258   8.6882   2.0368  -0.3115
 72K  C27  C  CR16  0  -0.248   2.3053  -3.4505   1.2248
 72K  C14  C  CR16  0  -0.313   7.4560   1.0024   1.4841
 72K  C28  C  CR16  0  -0.325   3.4138  -2.6372   0.9388
 72K  C3   C  CR16  0  -0.282  -3.2709  -3.2061  -0.4239
 72K  C16  C  CR16  0  -0.290   7.7684   1.6087  -1.2307
 72K  C24  C  CR16  0  -0.309   1.0237  -3.0810   0.8838
 72K  C2   C  CR16  0  -0.355  -1.9306  -2.8776  -0.4043
 72K  C13  C  CR16  0  -0.229   5.3594  -0.2020   0.9387
 72K  C6   C  CR16  0  -0.430  -2.5582  -0.6020   0.1075
 72K  C19  C  CR16  0  -0.111   4.7191  -0.2425  -1.3574
 72K  C11  C  CR66  0   0.090   6.4912   0.5484   0.5567
 72K  C23  C  CR56  0  -0.147   1.9632  -0.9964  -0.0040
 72K  C21  C  CR6   0   0.040   3.2688  -1.4107   0.3187
 72K  C17  C  CR6   0  -0.056   4.4541  -0.5982  -0.0095
 72K  C4   C  CR6   0  -0.154  -4.2858  -2.2750  -0.2103
 72K  C12  C  CR66  0   0.204   6.6477   0.8553  -0.8172
 72K  C22  C  CR56  0   0.464   0.8703  -1.8424   0.2524
 72K  C1   C  CR6   0   0.384  -1.5868  -1.5532  -0.1401
 72K  C5   C  CR6   0   0.420  -3.9265  -0.9277   0.0854
 72K  C25  C  CR5   0   0.224   1.3780   0.2026  -0.5248
 72K  C30  C  CH2   0  -0.455  -4.2145   2.1557  -0.7474
 72K  C34  C  CH2   0  -0.472  -5.8482   2.0691   1.1451
 72K  C31  C  CH2   0  -0.465  -3.9809   3.6390  -0.4836
 72K  C33  C  CH2   0  -0.478  -5.6289   3.5566   1.3946
 72K  C29  C  CH1   0  -0.040  -4.6037   1.4243   0.5410
 72K  C32  C  CH1   0   0.085  -5.2222   4.2806   0.1145
 72K  C36  C  CH3   0  -0.755   2.0302   1.4748  -0.9392
 72K  N15  N  N     0  -0.420   5.7546   0.4428  -1.7497
 72K  N26  N  N     0  -0.260   0.0815   0.0735  -0.5914
 72K  N10  N  NR5   0  -0.525  -0.2411  -1.1553  -0.1463
 72K  N9   N  NH2   0  -0.810  -5.9839  -3.8038  -0.9799
 72K  N7   N  NH1   0  -0.727  -4.8589   0.0174   0.3329
 72K  O37  O  O     0  -0.507  -6.6075  -2.0556   0.2769
 72K  O35  O  OH1   0  -0.678  -4.9497   5.6485   0.3399
 72K  H1   H  HCR6  0   0.265   9.2696   2.0786   1.7689
 72K  H2   H  HCR6  0   0.265   9.5460   2.6124  -0.6338
 72K  H3   H  HCR6  0   0.267   2.4668  -4.3985   1.7206
 72K  H4   H  HCR6  0   0.264   7.3315   0.7646   2.5335
 72K  H5   H  HCR6  0   0.258   4.4049  -2.9910   1.1924
 72K  H6   H  HCR6  0   0.260  -3.5243  -4.2403  -0.6161
 72K  H7   H  HCR6  0   0.263   7.8800   1.8366  -2.2830
 72K  H8   H  HCR6  0   0.280   0.1858  -3.7210   1.1189
 72K  H9   H  HCR6  0   0.274  -1.1863  -3.6271  -0.6285
 72K  H10  H  HCR6  0   0.270   5.2086  -0.4469   1.9839
 72K  H11  H  HCR6  0   0.277  -2.2444   0.4060   0.3317
 72K  H12  H  HCR6  0   0.267   4.0298  -0.5684  -2.1314
 72K  H13  H  HCH2  0   0.224  -5.0189   2.0247  -1.4790
 72K  H14  H  HCH2  0   0.245  -3.3194   1.7139  -1.1901
 72K  H15  H  HCH2  0   0.250  -6.1130   1.5653   2.0775
 72K  H16  H  HCH2  0   0.228  -6.6902   1.9318   0.4565
 72K  H17  H  HCH2  0   0.221  -3.1408   3.7624   0.2099
 72K  H18  H  HCH2  0   0.241  -3.7059   4.1451  -1.4122
 72K  H19  H  HCH2  0   0.239  -6.5430   3.9992   1.8012
 72K  H20  H  HCH2  0   0.222  -4.8457   3.6954   2.1480
 72K  H21  H  HCH1  0   0.227  -3.7880   1.5464   1.2667
 72K  H22  H  HCH1  0   0.187  -6.0429   4.1670  -0.6117
 72K  H23  H  HCH3  0   0.254   2.5596   1.3682  -1.8868
 72K  H24  H  HCH3  0   0.265   1.2820   2.2558  -1.0619
 72K  H25  H  HCH3  0   0.252   2.7563   1.8094  -0.1986
 72K  H26  H  HNH2  0   0.411  -5.3211  -4.2369  -1.5979
 72K  H27  H  HNH2  0   0.404  -6.9410  -4.1057  -1.0609
 72K  H28  H  HNH1  0   0.400  -5.8112  -0.3121   0.3932
 72K  H29  H  HOH1  0   0.446  -5.7455   6.0590   0.6922
 72K  C8   C  C     0   0.519  -5.7098  -2.6898  -0.2807

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
 72K  N26  C25  aromatic  1.305  0.020  1.305
 72K  N26  N10  aromatic  1.346  0.020  1.346
 72K  C2   C3   aromatic  1.380  0.020  1.380
 72K  C2   C1   aromatic  1.394  0.020  1.394
 72K  C36  C25  single    1.488  0.020  1.488
 72K  N9   C8   single    1.344  0.020  1.344
 72K  C3   C4   aromatic  1.394  0.020  1.394
 72K  C25  C23  aromatic  1.432  0.020  1.432
 72K  N10  C1   single    1.403  0.020  1.403
 72K  N10  C22  aromatic  1.366  0.020  1.366
 72K  N15  C19  aromatic  1.302  0.020  1.302
 72K  N15  C12  aromatic  1.355  0.020  1.355
 72K  C1   C6   aromatic  1.382  0.020  1.382
 72K  C19  C17  aromatic  1.419  0.020  1.419
 72K  C4   C8   single    1.485  0.020  1.485
 72K  C4   C5   aromatic  1.425  0.020  1.425
 72K  C22  C23  aromatic  1.406  0.020  1.406
 72K  C22  C24  aromatic  1.399  0.020  1.399
 72K  C23  C21  aromatic  1.407  0.020  1.407
 72K  C8   O37  double    1.232  0.020  1.232
 72K  C6   C5   aromatic  1.407  0.020  1.407
 72K  C5   N7   single    1.350  0.020  1.350
 72K  C16  C12  aromatic  1.412  0.020  1.412
 72K  C16  C20  aromatic  1.369  0.020  1.369
 72K  C12  C11  aromatic  1.416  0.020  1.416
 72K  C24  C27  aromatic  1.377  0.020  1.377
 72K  C21  C17  single    1.474  0.020  1.474
 72K  C21  C28  aromatic  1.382  0.020  1.382
 72K  C17  C13  aromatic  1.370  0.020  1.370
 72K  N7   C29  single    1.445  0.020  1.445
 72K  C27  C28  aromatic  1.404  0.020  1.404
 72K  C29  C34  single    1.526  0.020  1.526
 72K  C29  C30  single    1.532  0.020  1.532
 72K  C34  C33  single    1.524  0.020  1.524
 72K  C20  C18  aromatic  1.411  0.020  1.411
 72K  C11  C13  aromatic  1.411  0.020  1.411
 72K  C11  C14  aromatic  1.413  0.020  1.413
 72K  C33  C32  single    1.526  0.020  1.526
 72K  C30  C31  single    1.525  0.020  1.525
 72K  C18  C14  aromatic  1.368  0.020  1.368
 72K  C31  C32  single    1.520  0.020  1.520
 72K  C32  O35  single    1.413  0.020  1.413
 72K  C18  H1   single    0.930  0.020  1.080
 72K  C20  H2   single    0.930  0.020  1.080
 72K  C27  H3   single    0.930  0.020  1.080
 72K  C14  H4   single    0.930  0.020  1.080
 72K  C28  H5   single    0.930  0.020  1.080
 72K  C3   H6   single    0.930  0.020  1.080
 72K  C16  H7   single    0.930  0.020  1.080
 72K  C24  H8   single    0.930  0.020  1.080
 72K  C2   H9   single    0.930  0.020  1.080
 72K  C13  H10  single    0.930  0.020  1.080
 72K  C6   H11  single    0.930  0.020  1.080
 72K  C19  H12  single    0.930  0.020  1.080
 72K  C30  H13  single    0.970  0.020  1.090
 72K  C30  H14  single    0.970  0.020  1.090
 72K  C34  H15  single    0.970  0.020  1.090
 72K  C34  H16  single    0.970  0.020  1.090
 72K  C31  H17  single    0.970  0.020  1.090
 72K  C31  H18  single    0.970  0.020  1.090
 72K  C33  H19  single    0.970  0.020  1.090
 72K  C33  H20  single    0.970  0.020  1.090
 72K  C29  H21  single    0.970  0.020  1.090
 72K  C32  H22  single    0.970  0.020  1.090
 72K  C36  H23  single    0.970  0.020  1.090
 72K  C36  H24  single    0.970  0.020  1.090
 72K  C36  H25  single    0.970  0.020  1.090
 72K  N9   H26  single    0.860  0.020  1.020
 72K  N9   H27  single    0.860  0.020  1.020
 72K  N7   H28  single    0.860  0.020  1.020
 72K  O35  H29  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
 72K  H1   C18  C14  120.12  3.000
 72K  H1   C18  C20  119.56  3.000
 72K  C14  C18  C20  120.32  3.000
 72K  H2   C20  C16  119.93  3.000
 72K  H2   C20  C18  119.45  3.000
 72K  C16  C20  C18  120.63  3.000
 72K  H3   C27  C24  119.18  3.000
 72K  H3   C27  C28  118.88  3.000
 72K  C24  C27  C28  121.94  3.000
 72K  H4   C14  C11  119.13  3.000
 72K  H4   C14  C18  120.64  3.000
 72K  C11  C14  C18  120.23  3.000
 72K  H5   C28  C21  119.42  3.000
 72K  H5   C28  C27  119.06  3.000
 72K  C21  C28  C27  121.50  3.000
 72K  H6   C3   C4   119.68  3.000
 72K  H6   C3   C2   117.22  3.000
 72K  C4   C3   C2   123.09  3.000
 72K  H7   C16  C12  118.60  3.000
 72K  H7   C16  C20  121.18  3.000
 72K  C12  C16  C20  120.22  3.000
 72K  H8   C24  C22  122.54  3.000
 72K  H8   C24  C27  120.61  3.000
 72K  C22  C24  C27  116.84  3.000
 72K  H9   C2   C1   121.94  3.000
 72K  H9   C2   C3   120.08  3.000
 72K  C1   C2   C3   117.93  3.000
 72K  H10  C13  C17  120.68  3.000
 72K  H10  C13  C11  119.54  3.000
 72K  C17  C13  C11  119.78  3.000
 72K  H11  C6   C5   120.16  3.000
 72K  H11  C6   C1   118.40  3.000
 72K  C5   C6   C1   121.43  3.000
 72K  H12  C19  N15  116.60  3.000
 72K  H12  C19  C17  118.89  3.000
 72K  N15  C19  C17  124.51  3.000
 72K  C12  C11  C13  117.81  3.000
 72K  C13  C11  C14  122.75  3.000
 72K  C12  C11  C14  119.44  3.000
 72K  C25  C23  C22  104.62  3.000
 72K  C22  C23  C21  120.16  3.000
 72K  C25  C23  C21  135.15  3.000
 72K  C17  C21  C23  122.19  3.000
 72K  C17  C21  C28  120.31  3.000
 72K  C23  C21  C28  117.49  3.000
 72K  C21  C17  C19  119.99  3.000
 72K  C21  C17  C13  122.47  3.000
 72K  C19  C17  C13  117.50  3.000
 72K  C8   C4   C5   121.04  3.000
 72K  C5   C4   C3   118.67  3.000
 72K  C8   C4   C3   120.29  3.000
 72K  N15  C12  C11  121.91  3.000
 72K  C11  C12  C16  119.16  3.000
 72K  N15  C12  C16  118.93  3.000
 72K  N10  C22  C23  106.06  3.000
 72K  C23  C22  C24  122.01  3.000
 72K  N10  C22  C24  131.79  3.000
 72K  N10  C1   C6   118.66  3.000
 72K  C6   C1   C2   120.98  3.000
 72K  N10  C1   C2   120.34  3.000
 72K  N7   C5   C4   121.70  3.000
 72K  N7   C5   C6   120.44  3.000
 72K  C4   C5   C6   117.86  3.000
 72K  N26  C25  C36  120.39  3.000
 72K  C36  C25  C23  129.62  3.000
 72K  N26  C25  C23  109.98  3.000
 72K  H14  C30  H13  106.43  3.000
 72K  H14  C30  C29  110.86  3.000
 72K  H13  C30  C29  108.55  3.000
 72K  H14  C30  C31  109.76  3.000
 72K  H13  C30  C31  110.15  3.000
 72K  C29  C30  C31  110.98  3.000
 72K  H16  C34  H15  106.98  3.000
 72K  H16  C34  C29  108.95  3.000
 72K  H15  C34  C29  109.92  3.000
 72K  H16  C34  C33  109.61  3.000
 72K  H15  C34  C33  110.20  3.000
 72K  C29  C34  C33  111.09  3.000
 72K  H18  C31  H17  107.01  3.000
 72K  H18  C31  C32  110.14  3.000
 72K  H17  C31  C32  109.23  3.000
 72K  H18  C31  C30  110.01  3.000
 72K  H17  C31  C30  109.66  3.000
 72K  C32  C31  C30  110.71  3.000
 72K  H20  C33  H19  106.89  3.000
 72K  H20  C33  C32  109.04  3.000
 72K  H19  C33  C32  110.03  3.000
 72K  H20  C33  C34  109.82  3.000
 72K  H19  C33  C34  109.60  3.000
 72K  C32  C33  C34  111.35  3.000
 72K  H21  C29  N7   109.55  3.000
 72K  H21  C29  C34  107.28  3.000
 72K  N7   C29  C34  108.93  3.000
 72K  H21  C29  C30  108.29  3.000
 72K  C34  C29  C30  109.77  3.000
 72K  N7   C29  C30  112.87  3.000
 72K  H22  C32  O35  110.40  3.000
 72K  H22  C32  C33  107.79  3.000
 72K  O35  C32  C33  112.15  3.000
 72K  H22  C32  C31  107.79  3.000
 72K  O35  C32  C31  108.30  3.000
 72K  C33  C32  C31  110.33  3.000
 72K  H25  C36  H24  108.31  3.000
 72K  H25  C36  H23  107.28  3.000
 72K  H24  C36  H23  107.81  3.000
 72K  H25  C36  C25  111.41  3.000
 72K  H24  C36  C25  110.09  3.000
 72K  H23  C36  C25  111.78  3.000
 72K  C12  N15  C19  118.48  3.000
 72K  N10  N26  C25  108.16  3.000
 72K  N26  N10  C1   119.35  3.000
 72K  C1   N10  C22  129.51  3.000
 72K  N26  N10  C22  111.14  3.000
 72K  H27  N9   H26  116.65  3.000
 72K  H27  N9   C8   118.97  3.000
 72K  H26  N9   C8   122.90  3.000
 72K  H28  N7   C29  118.41  3.000
 72K  H28  N7   C5   115.71  3.000
 72K  C29  N7   C5   125.87  3.000
 72K  H29  O35  C32  108.17  3.000
 72K  O37  C8   N9   120.90  3.000
 72K  O37  C8   C4   122.23  3.000
 72K  N9   C8   C4   116.87  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
 72K  CONST_01  C12  C16  C20  C18    0.00   0.0  0
 72K  CONST_02  C12  C11  C14  C18    0.00   0.0  0
 72K  CONST_03  C13  C11  C14  C18  180.00   0.0  0
 72K  CONST_04  N15  C12  C16  C20  180.00   0.0  0
 72K  CONST_05  C11  C12  C16  C20    0.00   0.0  0
 72K  CONST_06  C11  C14  C18  C20    0.00   0.0  0
 72K  CONST_07  N10  C22  C24  C27  180.00   0.0  0
 72K  CONST_08  C23  C22  C24  C27    0.00   0.0  0
 72K  CONST_09  C23  C21  C28  C27    0.00   0.0  0
 72K  CONST_10  C17  C21  C28  C27  180.00   0.0  0
 72K  CONST_11  N15  C12  C11  C14  180.00   0.0  0
 72K  CONST_12  C16  C12  C11  C14    0.00   0.0  0
 72K  CONST_13  C17  C13  C11  C14  180.00   0.0  0
 72K  CONST_14  C16  C20  C18  C14    0.00   0.0  0
 72K  CONST_15  C25  C23  C21  C28  180.00   0.0  0
 72K  CONST_16  C22  C23  C21  C28    0.00   0.0  0
 72K  CONST_19  C22  C24  C27  C28    0.00   0.0  0
 72K  CONST_20  N10  C1   C2   C3   180.00   0.0  0
 72K  CONST_21  C6   C1   C2   C3     0.00   0.0  0
 72K  CONST_22  C6   C5   C4   C3     0.00   0.0  0
 72K  CONST_23  C19  N15  C12  C16  180.00   0.0  0
 72K  CONST_24  C13  C11  C12  C16  180.00   0.0  0
 72K  CONST_25  N26  N10  C22  C24  180.00   0.0  0
 72K  CONST_26  C1   N10  C22  C24    0.00   0.0  0
 72K  CONST_27  C25  C23  C22  C24  180.00   0.0  0
 72K  CONST_28  C21  C23  C22  C24    0.00   0.0  0
 72K  CONST_29  C21  C28  C27  C24    0.00   0.0  0
 72K  CONST_30  C5   C4   C3   C2     0.00   0.0  0
 72K  CONST_33  C5   C6   C1   C2     0.00   0.0  0
 72K  CONST_34  N15  C19  C17  C13    0.00   0.0  0
 72K  CONST_36  N15  C12  C11  C13    0.00   0.0  0
 72K  CONST_39  C11  C12  N15  C19    0.00   0.0  0
 72K  CONST_41  C11  C13  C17  C19    0.00   0.0  0
 72K  CONST_42  C21  C17  C13  C11  180.00   0.0  0
 72K  CONST_43  N10  N26  C25  C23    0.00   0.0  0
 72K  CONST_44  N26  N10  C22  C23    0.00   0.0  0
 72K  CONST_45  C1   N10  C22  C23  180.00   0.0  0
 72K  CONST_46  N26  C25  C23  C21  180.00   0.0  0
 72K  CONST_47  N10  C22  C23  C21  180.00   0.0  0
 72K  CONST_48  N15  C19  C17  C21  180.00   0.0  0
 72K  CONST_49  C12  N15  C19  C17    0.00   0.0  0
 72K  CONST_50  C25  C23  C21  C17    0.00   0.0  0
 72K  CONST_51  C22  C23  C21  C17  180.00   0.0  0
 72K  CONST_52  C12  C11  C13  C17    0.00   0.0  0
 72K  CONST_53  C1   C2   C3   C4     0.00   0.0  0
 72K  CONST_54  C1   C6   C5   C4     0.00   0.0  0
 72K  CONST_55  C25  N26  N10  C22    0.00   0.0  0
 72K  CONST_56  N26  C25  C23  C22    0.00   0.0  0
 72K  CONST_57  C25  N26  N10  C1   180.00   0.0  0
 72K  CONST_58  N10  C1   C6   C5   180.00   0.0  0
 72K  CONST_59  N10  C22  C23  C25    0.00   0.0  0
 72K  CONST_60  N7   C5   C4   C3   180.00   0.0  0
 72K  CONST_61  C8   C4   C3   C2   180.00   0.0  0
 72K  CONST_62  C8   C4   C5   C6   180.00   0.0  0
 72K  CONST_63  C36  C25  C23  C21    0.00   0.0  0
 72K  CONST_64  C36  C25  C23  C22  180.00   0.0  0
 72K  CONST_65  N7   C5   C6   C1   180.00   0.0  0
 72K  CONST_66  N10  N26  C25  C36  180.00   0.0  0
 72K  CONST_67  C29  N7   C5   C6     0.00   0.0  0
 72K  CONST_68  C29  N7   C5   C4   180.00   0.0  0
 72K  CONST_69  H7   C16  C20  C18  180.00   0.0  0
 72K  CONST_70  H4   C14  C18  C20  180.00   0.0  0
 72K  CONST_71  H10  C13  C11  C14    0.00   0.0  0
 72K  CONST_72  H2   C20  C18  C14  180.00   0.0  0
 72K  CONST_73  H8   C24  C27  C28  180.00   0.0  0
 72K  CONST_74  H1   C18  C20  C16  180.00   0.0  0
 72K  CONST_75  H5   C28  C27  C24  180.00   0.0  0
 72K  CONST_76  H11  C6   C1   C2   180.00   0.0  0
 72K  CONST_77  H12  C19  C17  C13  180.00   0.0  0
 72K  CONST_78  H9   C2   C1   C6   180.00   0.0  0
 72K  CONST_79  H3   C27  C28  C21  180.00   0.0  0
 72K  CONST_80  H6   C3   C2   C1   180.00   0.0  0
 72K  CONST_81  H28  N7   C5   C6   180.00   0.0  0
 72K  CONST_82  H26  N9   C8   C4     0.00   0.0  0
 72K  CONST_83  H27  N9   C8   C4   180.00   0.0  0
 72K  Var_01    C32  C33  C34  C29   56.48  30.0  1
 72K  Var_02    C32  C31  C30  C29  -57.95  30.0  1
 72K  Var_03    N9   C8   C4   C3   -22.21  30.0  2
 72K  Var_04    H23  C36  C25  C23   73.69  30.0  2

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
 72K  chir_01  C29  N7   C34  C30  positiv
 72K  chir_02  C32  O35  C33  C31  positiv

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
 72K  plan-1  C3   0.020
 72K  plan-1  C2   0.020
 72K  plan-1  C6   0.020
 72K  plan-1  C4   0.020
 72K  plan-1  C1   0.020
 72K  plan-1  C5   0.020
 72K  plan-1  N10  0.020
 72K  plan-1  N7   0.020
 72K  plan-1  H6   0.020
 72K  plan-1  H9   0.020
 72K  plan-1  H11  0.020
 72K  plan-1  C8   0.020
 72K  plan-2  C27  0.020
 72K  plan-2  C28  0.020
 72K  plan-2  C24  0.020
 72K  plan-2  C23  0.020
 72K  plan-2  C21  0.020
 72K  plan-2  C17  0.020
 72K  plan-2  C22  0.020
 72K  plan-2  C1   0.020
 72K  plan-2  C25  0.020
 72K  plan-2  C36  0.020
 72K  plan-2  N26  0.020
 72K  plan-2  N10  0.020
 72K  plan-2  H3   0.020
 72K  plan-2  H5   0.020
 72K  plan-2  H8   0.020
 72K  plan-3  C18  0.020
 72K  plan-3  C20  0.020
 72K  plan-3  C14  0.020
 72K  plan-3  C16  0.020
 72K  plan-3  C13  0.020
 72K  plan-3  C19  0.020
 72K  plan-3  C11  0.020
 72K  plan-3  C21  0.020
 72K  plan-3  C17  0.020
 72K  plan-3  C12  0.020
 72K  plan-3  N15  0.020
 72K  plan-3  H1   0.020
 72K  plan-3  H2   0.020
 72K  plan-3  H4   0.020
 72K  plan-3  H7   0.020
 72K  plan-3  H10  0.020
 72K  plan-3  H12  0.020
 72K  plan-4  C5   0.020
 72K  plan-4  C29  0.020
 72K  plan-4  N7   0.020
 72K  plan-4  H28  0.020
 72K  plan-5  C4   0.020
 72K  plan-5  N9   0.020
 72K  plan-5  O37  0.020
 72K  plan-5  H26  0.020
 72K  plan-5  H27  0.020
 72K  plan-5  C8   0.020

