# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 13:38:12 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C
#
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
 9KO  9KO  N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide  ligand  80  48  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9KO
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
 9KO  C10  C  CR16  0  -0.227  -10.2375   1.1348   2.1926
 9KO  C13  C  CT    0   1.058  -11.1119   2.3996  -1.2379
 9KO  C17  C  CR16  0  -0.309   -9.0908   1.2160  -0.3345
 9KO  C20  C  CR6   0   0.297   -3.1598  -2.0407   0.6681
 9KO  C22  C  CR6   0   0.727   -1.7816  -1.8364  -1.2720
 9KO  C02  C  CR6   0   0.066   -3.1033  -3.2203   1.4059
 9KO  C03  C  CR16  0  -0.303   -4.2721  -3.6174   2.0491
 9KO  C04  C  CR16  0  -0.334   -5.4357  -2.8757   1.9622
 9KO  C05  C  CR6   0   0.368   -5.4745  -1.6957   1.2192
 9KO  C07  C  C     0   0.536   -7.0482   0.0553   0.4315
 9KO  C08  C  CR6   0  -0.020   -8.4097   0.6050   0.7159
 9KO  C09  C  CR16  0  -0.285   -8.9852   0.5750   1.9817
 9KO  C11  C  CR16  0  -0.263  -10.9235   1.7222   1.1449
 9KO  C12  C  CR6   0  -0.174  -10.3448   1.7620  -0.1213
 9KO  C19  C  CR16  0  -0.329   -4.3163  -1.2802   0.5659
 9KO  C25  C  CR66  0   0.561    0.4758  -1.0339  -1.0307
 9KO  C27  C  CR6   0   0.606    2.6972  -0.7271  -0.7347
 9KO  C29  C  CR6   0   0.245    5.1802  -0.4485  -0.8307
 9KO  C30  C  CR16  0  -0.194    5.5234  -0.2922   0.5127
 9KO  C31  C  CR16  0  -0.398    6.8352  -0.0338   0.8596
 9KO  C32  C  CR6   0   0.527    7.8192   0.0545  -0.1369
 9KO  C34  C  CR16  0  -0.148    6.2233  -0.3219  -1.7447
 9KO  C36  C  CH2   0  -0.291    9.9917   0.8439  -0.9005
 9KO  C37  C  CH2   0  -0.320   11.4593   0.5465  -0.6522
 9KO  C39  C  C     0   0.514   12.7528   1.9456   0.8861
 9KO  C40  C  CH3   0  -0.807   13.0342   2.3361   2.3187
 9KO  C42  C  CH2   0  -0.319   11.0418   0.3277   1.6984
 9KO  C43  C  CH2   0  -0.289    9.5620   0.6091   1.4836
 9KO  C45  C  CR16  0  -0.031    1.3575  -0.4191   1.0512
 9KO  C46  C  CR66  0  -0.119    0.2379  -0.6909   0.3056
 9KO  C47  C  C     0  -0.318   -1.1700  -0.6000   0.7762
 9KO  F14  F  F     0  -0.312  -11.4993   3.6424  -0.9204
 9KO  F15  F  F     0  -0.300  -10.4065   2.4841  -2.3679
 9KO  F16  F  F     0  -0.313  -12.2286   1.7136  -1.5208
 9KO  N06  N  NH1   0  -0.763   -6.6849  -0.9941   1.2068
 9KO  N21  N  NR6   0  -0.608   -1.9738  -1.5663   0.0431
 9KO  N23  N  NR6   0  -0.598   -0.5900  -1.3776  -1.8319
 9KO  N26  N  N     0  -0.512    1.6837  -1.0490  -1.5496
 9KO  N33  N  N     0  -0.457    7.4794  -0.0844  -1.4165
 9KO  N35  N  NT    0  -0.513    9.1586   0.2560   0.1378
 9KO  N38  N  NT    0  -0.442   11.8439   0.9667   0.6794
 9KO  N44  N  N     0  -0.486    2.5931  -0.4330   0.5543
 9KO  O18  O  O     0  -0.456   -6.3501   0.5336  -0.4451
 9KO  O41  O  O     0  -0.506   13.3397   2.4913  -0.0404
 9KO  O48  O  O     0  -0.492   -2.5813  -2.4661  -1.9383
 9KO  H1   H  HCR6  0   0.280  -10.6746   1.1186   3.1812
 9KO  H2   H  HCR6  0   0.277   -8.6305   1.2480  -1.3123
 9KO  H3   H  HCH3  0   0.259   -1.3063  -1.4640  -3.7862
 9KO  H4   H  HCH3  0   0.257    0.3610  -0.9143  -3.6208
 9KO  H5   H  HCH3  0   0.246   -0.0190  -2.6307  -3.4439
 9KO  H6   H  HCH3  0   0.246   -1.0399  -3.4521   1.9880
 9KO  H7   H  HCH3  0   0.252   -1.9995  -4.9213   2.0979
 9KO  H8   H  HCH3  0   0.249   -1.4709  -4.3230   0.5279
 9KO  H9   H  HCR6  0   0.259   -4.2744  -4.5276   2.6360
 9KO  H10  H  HCR6  0   0.274   -6.3238  -3.2168   2.4812
 9KO  H11  H  HCR6  0   0.276   -8.4598   0.1446   2.8248
 9KO  H12  H  HCR6  0   0.285  -11.9008   2.1509   1.3260
 9KO  H13  H  HCR6  0   0.282   -4.2945  -0.3746  -0.0188
 9KO  H14  H  HCR6  0   0.291    4.7750  -0.3562   1.2855
 9KO  H15  H  HCR6  0   0.270    7.0638   0.1022   1.9056
 9KO  H16  H  HCR6  0   0.265    6.0195  -0.4216  -2.8081
 9KO  H17  H  HCH2  0   0.222    9.8433   1.9321  -0.9476
 9KO  H18  H  HCH2  0   0.267    9.7057   0.4333  -1.8647
 9KO  H19  H  HCH2  0   0.246   11.6394  -0.5288  -0.7491
 9KO  H20  H  HCH2  0   0.269   12.0672   1.0558  -1.3946
 9KO  H21  H  HCH3  0   0.267   13.3879   1.4885   2.9068
 9KO  H22  H  HCH3  0   0.270   13.8014   3.1056   2.3307
 9KO  H23  H  HCH3  0   0.264   12.1468   2.7305   2.8149
 9KO  H24  H  HCH2  0   0.282   11.3229   0.6637   2.6921
 9KO  H25  H  HCH2  0   0.252   11.2127  -0.7524   1.6584
 9KO  H26  H  HCH2  0   0.262    9.0198   0.0074   2.2107
 9KO  H27  H  HCH2  0   0.227    9.3495   1.6651   1.7034
 9KO  H28  H  HCR6  0   0.272    1.2643  -0.1668   2.1029
 9KO  H29  H  H     0   0.277   -1.2414  -0.8266   1.8403
 9KO  H30  H  H     0   0.272   -1.5692   0.4115   0.6351
 9KO  H31  H  HNH1  0   0.425   -7.3972  -1.3866   1.8034
 9KO  H32  H  HNH1  0   0.406    3.8753  -0.9304  -2.3245
 9KO  N28  N  NH1   0  -0.768    3.9133  -0.7285  -1.3368
 9KO  C24  C  CH3   0  -0.528   -0.3760  -1.6189  -3.2501
 9KO  C01  C  CH3   0  -0.724   -1.8395  -4.0199   1.5087

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
 9KO  C01  C02  single    1.499  0.020  1.499
 9KO  C03  C04  aromatic  1.383  0.020  1.383
 9KO  C03  C02  aromatic  1.392  0.020  1.392
 9KO  C04  C05  aromatic  1.395  0.020  1.395
 9KO  C02  C20  aromatic  1.392  0.020  1.392
 9KO  C05  N06  single    1.399  0.020  1.399
 9KO  C05  C19  aromatic  1.393  0.020  1.393
 9KO  C20  C19  aromatic  1.388  0.020  1.388
 9KO  C20  N21  single    1.422  0.020  1.422
 9KO  N06  C07  single    1.354  0.020  1.354
 9KO  N21  C47  single    1.455  0.020  1.455
 9KO  N21  C22  single    1.356  0.020  1.356
 9KO  C47  C46  single    1.487  0.020  1.487
 9KO  O48  C22  double    1.217  0.020  1.217
 9KO  C22  N23  single    1.394  0.020  1.394
 9KO  C46  C45  aromatic  1.372  0.020  1.372
 9KO  C46  C25  aromatic  1.400  0.020  1.400
 9KO  C45  N44  aromatic  1.332  0.020  1.332
 9KO  C09  C10  aromatic  1.388  0.020  1.388
 9KO  C09  C08  aromatic  1.391  0.020  1.391
 9KO  C07  C08  single    1.496  0.020  1.496
 9KO  C07  O18  double    1.218  0.020  1.218
 9KO  C25  N23  single    1.377  0.020  1.377
 9KO  C25  N26  aromatic  1.315  0.020  1.315
 9KO  N23  C24  single    1.454  0.020  1.454
 9KO  N44  C27  aromatic  1.326  0.020  1.326
 9KO  C10  C11  aromatic  1.383  0.020  1.383
 9KO  C08  C17  aromatic  1.393  0.020  1.393
 9KO  N26  C27  aromatic  1.340  0.020  1.340
 9KO  C27  N28  single    1.357  0.020  1.357
 9KO  C11  C12  aromatic  1.393  0.020  1.393
 9KO  C17  C12  aromatic  1.384  0.020  1.384
 9KO  N28  C29  single    1.393  0.020  1.393
 9KO  C12  C13  single    1.497  0.020  1.497
 9KO  C30  C29  aromatic  1.395  0.020  1.395
 9KO  C30  C31  aromatic  1.381  0.020  1.381
 9KO  C29  C34  aromatic  1.393  0.020  1.393
 9KO  F14  C13  single    1.340  0.020  1.340
 9KO  C31  C32  aromatic  1.403  0.020  1.403
 9KO  C34  N33  aromatic  1.320  0.020  1.320
 9KO  C13  F16  single    1.341  0.020  1.341
 9KO  C13  F15  single    1.335  0.020  1.335
 9KO  C32  N33  aromatic  1.331  0.020  1.331
 9KO  C32  N35  single    1.382  0.020  1.382
 9KO  O41  C39  double    1.225  0.020  1.225
 9KO  N35  C36  single    1.455  0.020  1.455
 9KO  N35  C43  single    1.449  0.020  1.449
 9KO  C39  C40  single    1.511  0.020  1.511
 9KO  C39  N38  single    1.352  0.020  1.352
 9KO  C36  C37  single    1.518  0.020  1.518
 9KO  C37  N38  single    1.448  0.020  1.448
 9KO  N38  C42  single    1.446  0.020  1.446
 9KO  C42  C43  single    1.522  0.020  1.522
 9KO  C10  H1   single    0.930  0.020  1.080
 9KO  C17  H2   single    0.930  0.020  1.080
 9KO  C24  H3   single    0.970  0.020  1.090
 9KO  C24  H4   single    0.970  0.020  1.090
 9KO  C24  H5   single    0.970  0.020  1.090
 9KO  C01  H6   single    0.970  0.020  1.090
 9KO  C01  H7   single    0.970  0.020  1.090
 9KO  C01  H8   single    0.970  0.020  1.090
 9KO  C03  H9   single    0.930  0.020  1.080
 9KO  C04  H10  single    0.930  0.020  1.080
 9KO  C09  H11  single    0.930  0.020  1.080
 9KO  C11  H12  single    0.930  0.020  1.080
 9KO  C19  H13  single    0.930  0.020  1.080
 9KO  C30  H14  single    0.930  0.020  1.080
 9KO  C31  H15  single    0.930  0.020  1.080
 9KO  C34  H16  single    0.930  0.020  1.080
 9KO  C36  H17  single    0.970  0.020  1.090
 9KO  C36  H18  single    0.970  0.020  1.090
 9KO  C37  H19  single    0.970  0.020  1.090
 9KO  C37  H20  single    0.970  0.020  1.090
 9KO  C40  H21  single    0.970  0.020  1.090
 9KO  C40  H22  single    0.970  0.020  1.090
 9KO  C40  H23  single    0.970  0.020  1.090
 9KO  C42  H24  single    0.970  0.020  1.090
 9KO  C42  H25  single    0.970  0.020  1.090
 9KO  C43  H26  single    0.970  0.020  1.090
 9KO  C43  H27  single    0.970  0.020  1.090
 9KO  C45  H28  single    0.930  0.020  1.080
 9KO  C47  H29  single    0.970  0.020  1.090
 9KO  C47  H30  single    0.970  0.020  1.090
 9KO  N06  H31  single    0.860  0.020  1.020
 9KO  N28  H32  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
 9KO  H1   C10  C11  119.90  3.000
 9KO  H1   C10  C09  119.86  3.000
 9KO  C11  C10  C09  120.25  3.000
 9KO  F16  C13  F15  107.09  3.000
 9KO  F15  C13  F14  107.13  3.000
 9KO  F16  C13  F14  106.48  3.000
 9KO  F15  C13  C12  112.80  3.000
 9KO  F16  C13  C12  111.48  3.000
 9KO  F14  C13  C12  111.50  3.000
 9KO  H2   C17  C12  120.89  3.000
 9KO  H2   C17  C08  119.12  3.000
 9KO  C12  C17  C08  119.99  3.000
 9KO  N21  C20  C19  118.67  3.000
 9KO  N21  C20  C02  118.79  3.000
 9KO  C19  C20  C02  122.48  3.000
 9KO  O48  C22  N23  120.81  3.000
 9KO  N23  C22  N21  116.42  3.000
 9KO  O48  C22  N21  122.75  3.000
 9KO  C03  C02  C01  121.61  3.000
 9KO  C03  C02  C20  116.90  3.000
 9KO  C01  C02  C20  121.49  3.000
 9KO  H9   C03  C04  118.89  3.000
 9KO  H9   C03  C02  119.47  3.000
 9KO  C04  C03  C02  121.64  3.000
 9KO  H10  C04  C05  119.91  3.000
 9KO  H10  C04  C03  119.38  3.000
 9KO  C05  C04  C03  120.71  3.000
 9KO  N06  C05  C19  124.43  3.000
 9KO  C19  C05  C04  118.62  3.000
 9KO  N06  C05  C04  116.93  3.000
 9KO  O18  C07  N06  124.22  3.000
 9KO  O18  C07  C08  120.94  3.000
 9KO  N06  C07  C08  114.84  3.000
 9KO  C09  C08  C07  122.81  3.000
 9KO  C07  C08  C17  117.58  3.000
 9KO  C09  C08  C17  119.56  3.000
 9KO  H11  C09  C08  121.10  3.000
 9KO  H11  C09  C10  118.68  3.000
 9KO  C08  C09  C10  120.20  3.000
 9KO  H12  C11  C12  121.06  3.000
 9KO  H12  C11  C10  119.30  3.000
 9KO  C12  C11  C10  119.64  3.000
 9KO  C11  C12  C17  120.35  3.000
 9KO  C17  C12  C13  121.15  3.000
 9KO  C11  C12  C13  118.51  3.000
 9KO  H13  C19  C05  121.45  3.000
 9KO  H13  C19  C20  118.90  3.000
 9KO  C05  C19  C20  119.65  3.000
 9KO  N26  C25  N23  118.60  3.000
 9KO  N26  C25  C46  122.39  3.000
 9KO  N23  C25  C46  119.01  3.000
 9KO  N44  C27  N28  120.12  3.000
 9KO  N28  C27  N26  114.07  3.000
 9KO  N44  C27  N26  125.80  3.000
 9KO  N28  C29  C34  117.46  3.000
 9KO  C34  C29  C30  115.94  3.000
 9KO  N28  C29  C30  126.59  3.000
 9KO  H14  C30  C31  119.38  3.000
 9KO  H14  C30  C29  120.86  3.000
 9KO  C31  C30  C29  119.76  3.000
 9KO  H15  C31  C32  122.13  3.000
 9KO  H15  C31  C30  117.91  3.000
 9KO  C32  C31  C30  119.96  3.000
 9KO  N35  C32  N33  116.98  3.000
 9KO  N35  C32  C31  123.21  3.000
 9KO  N33  C32  C31  119.80  3.000
 9KO  H16  C34  N33  115.99  3.000
 9KO  H16  C34  C29  119.54  3.000
 9KO  N33  C34  C29  124.47  3.000
 9KO  H18  C36  H17  107.49  3.000
 9KO  H18  C36  N35  109.26  3.000
 9KO  H17  C36  N35  110.68  3.000
 9KO  H18  C36  C37  109.01  3.000
 9KO  H17  C36  C37  109.36  3.000
 9KO  N35  C36  C37  110.96  3.000
 9KO  H20  C37  H19  107.94  3.000
 9KO  H20  C37  N38  110.10  3.000
 9KO  H19  C37  N38  108.83  3.000
 9KO  H20  C37  C36  109.72  3.000
 9KO  H19  C37  C36  109.70  3.000
 9KO  N38  C37  C36  110.51  3.000
 9KO  O41  C39  N38  121.95  3.000
 9KO  N38  C39  C40  117.21  3.000
 9KO  O41  C39  C40  120.84  3.000
 9KO  H23  C40  H22  108.27  3.000
 9KO  H23  C40  H21  107.43  3.000
 9KO  H22  C40  H21  108.39  3.000
 9KO  H23  C40  C39  111.92  3.000
 9KO  H22  C40  C39  108.96  3.000
 9KO  H21  C40  C39  111.76  3.000
 9KO  H25  C42  H24  107.36  3.000
 9KO  H25  C42  N38  108.90  3.000
 9KO  H24  C42  N38  111.38  3.000
 9KO  H25  C42  C43  109.22  3.000
 9KO  H24  C42  C43  108.89  3.000
 9KO  N38  C42  C43  111.00  3.000
 9KO  H27  C43  H26  107.53  3.000
 9KO  H27  C43  N35  111.47  3.000
 9KO  H26  C43  N35  110.31  3.000
 9KO  H27  C43  C42  109.72  3.000
 9KO  H26  C43  C42  106.73  3.000
 9KO  N35  C43  C42  110.91  3.000
 9KO  H28  C45  N44  116.33  3.000
 9KO  H28  C45  C46  120.16  3.000
 9KO  N44  C45  C46  123.51  3.000
 9KO  C47  C46  C45  126.04  3.000
 9KO  C45  C46  C25  115.37  3.000
 9KO  C47  C46  C25  118.55  3.000
 9KO  H30  C47  H29  107.06  3.000
 9KO  H30  C47  N21  110.28  3.000
 9KO  H29  C47  N21  108.51  3.000
 9KO  H30  C47  C46  111.12  3.000
 9KO  H29  C47  C46  110.99  3.000
 9KO  N21  C47  C46  108.84  3.000
 9KO  H31  N06  C07  116.79  3.000
 9KO  H31  N06  C05  114.24  3.000
 9KO  C07  N06  C05  128.73  3.000
 9KO  C47  N21  C22  122.85  3.000
 9KO  C22  N21  C20  118.55  3.000
 9KO  C47  N21  C20  117.44  3.000
 9KO  C25  N23  C24  119.66  3.000
 9KO  C24  N23  C22  117.56  3.000
 9KO  C25  N23  C22  120.67  3.000
 9KO  C27  N26  C25  116.89  3.000
 9KO  C34  N33  C32  120.05  3.000
 9KO  C43  N35  C36  113.89  3.000
 9KO  C43  N35  C32  119.34  3.000
 9KO  C36  N35  C32  118.16  3.000
 9KO  C42  N38  C39  125.83  3.000
 9KO  C42  N38  C37  111.87  3.000
 9KO  C39  N38  C37  121.95  3.000
 9KO  C45  N44  C27  115.96  3.000
 9KO  H32  N28  C29  115.48  3.000
 9KO  H32  N28  C27  113.63  3.000
 9KO  C29  N28  C27  130.83  3.000
 9KO  H5   C24  H4   108.64  3.000
 9KO  H5   C24  H3   109.00  3.000
 9KO  H4   C24  H3   108.72  3.000
 9KO  H5   C24  N23  112.05  3.000
 9KO  H4   C24  N23  108.99  3.000
 9KO  H3   C24  N23  109.39  3.000
 9KO  H8   C01  H7   107.83  3.000
 9KO  H8   C01  H6   106.97  3.000
 9KO  H7   C01  H6   107.50  3.000
 9KO  H8   C01  C02  111.81  3.000
 9KO  H7   C01  C02  110.78  3.000
 9KO  H6   C01  C02  111.73  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
 9KO  CONST_01  C17  C08  C09  C10     0.00   0.0  0
 9KO  CONST_02  C17  C12  C11  C10     0.00   0.0  0
 9KO  CONST_03  C04  C03  C02  C20     0.00   0.0  0
 9KO  CONST_04  C04  C05  C19  C20     0.00   0.0  0
 9KO  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 9KO  CONST_06  C05  C19  C20  C02     0.00   0.0  0
 9KO  CONST_07  C19  C05  C04  C03     0.00   0.0  0
 9KO  CONST_08  C19  C20  C02  C03     0.00   0.0  0
 9KO  CONST_09  C11  C10  C09  C08     0.00   0.0  0
 9KO  CONST_10  C11  C12  C17  C08     0.00   0.0  0
 9KO  CONST_11  C12  C11  C10  C09     0.00   0.0  0
 9KO  CONST_12  C12  C17  C08  C09     0.00   0.0  0
 9KO  CONST_13  N44  C45  C46  C25     0.00   0.0  0
 9KO  CONST_14  N44  C27  N26  C25     0.00   0.0  0
 9KO  CONST_15  C46  C45  N44  C27     0.00   0.0  0
 9KO  CONST_16  C46  C25  N26  C27     0.00   0.0  0
 9KO  CONST_17  C32  C31  C30  C29     0.00   0.0  0
 9KO  CONST_18  C32  N33  C34  C29     0.00   0.0  0
 9KO  CONST_19  N33  C34  C29  C30     0.00   0.0  0
 9KO  CONST_20  N33  C32  C31  C30     0.00   0.0  0
 9KO  CONST_21  C34  C29  C30  C31     0.00   0.0  0
 9KO  CONST_22  C34  N33  C32  C31     0.00   0.0  0
 9KO  CONST_23  N26  C25  C46  C45     0.00   0.0  0
 9KO  CONST_24  N26  C27  N44  C45     0.00   0.0  0
 9KO  CONST_25  N21  C20  C02  C03   180.00   0.0  0
 9KO  CONST_26  N21  C20  C19  C05   180.00   0.0  0
 9KO  CONST_27  N35  C32  C31  C30   180.00   0.0  0
 9KO  CONST_28  N35  C32  N33  C34   180.00   0.0  0
 9KO  CONST_29  N23  C22  N21  C20   180.00   0.0  0
 9KO  CONST_31  N23  C22  N21  C47     0.00   0.0  0
 9KO  CONST_32  C07  C08  C09  C10   180.00   0.0  0
 9KO  CONST_33  C13  C12  C11  C10   180.00   0.0  0
 9KO  CONST_34  C08  C17  C12  C13   180.00   0.0  0
 9KO  CONST_35  N06  C05  C19  C20   180.00   0.0  0
 9KO  CONST_36  C04  C03  C02  C01   180.00   0.0  0
 9KO  CONST_37  C19  C20  C02  C01   180.00   0.0  0
 9KO  CONST_38  N21  C20  C02  C01     0.00   0.0  0
 9KO  CONST_39  N06  C05  C04  C03   180.00   0.0  0
 9KO  CONST_40  C12  C17  C08  C07   180.00   0.0  0
 9KO  CONST_41  N28  C27  N26  C25   180.00   0.0  0
 9KO  CONST_42  N28  C29  C30  C31   180.00   0.0  0
 9KO  CONST_43  N28  C27  N44  C45   180.00   0.0  0
 9KO  CONST_44  N33  C34  C29  N28   180.00   0.0  0
 9KO  CONST_45  O48  C22  N21  C20     0.00   0.0  0
 9KO  CONST_46  N21  C22  N23  C24   180.00   0.0  0
 9KO  CONST_48  O48  C22  N21  C47   180.00   0.0  0
 9KO  CONST_49  H11  C09  C08  C17   180.00   0.0  0
 9KO  CONST_50  H12  C11  C12  C17   180.00   0.0  0
 9KO  CONST_51  H9   C03  C02  C20   180.00   0.0  0
 9KO  CONST_52  H10  C04  C03  C02   180.00   0.0  0
 9KO  CONST_53  H13  C19  C20  C02   180.00   0.0  0
 9KO  CONST_54  H1   C10  C09  C08   180.00   0.0  0
 9KO  CONST_55  H2   C17  C08  C09   180.00   0.0  0
 9KO  CONST_56  H28  C45  C46  C25   180.00   0.0  0
 9KO  CONST_57  H15  C31  C30  C29   180.00   0.0  0
 9KO  CONST_58  H16  C34  C29  C30   180.00   0.0  0
 9KO  CONST_59  H14  C30  C31  C32   180.00   0.0  0
 9KO  CONST_60  C08  C07  N06  C05   180.00   0.0  0
 9KO  CONST_61  O41  C39  N38  C37     0.00   0.0  0
 9KO  CONST_62  C40  C39  N38  C37   180.00   0.0  0
 9KO  CONST_63  C42  N38  C39  C40     0.00   0.0  0
 9KO  CONST_64  O41  C39  N38  C42   180.00   0.0  0
 9KO  CONST_65  C07  N06  C05  C04   180.00   0.0  0
 9KO  CONST_66  C19  C05  N06  C07     0.00   0.0  0
 9KO  CONST_67  O48  C22  N23  C24     0.00   0.0  0
 9KO  CONST_68  H31  N06  C05  C04     0.00   0.0  0
 9KO  CONST_69  O18  C07  N06  C05     0.00   0.0  0
 9KO  Var_01    C02  C20  N21  C22    98.15  30.0  3
 9KO  Var_02    C36  N35  C32  C31  -156.23  30.0  2
 9KO  Var_03    C37  C36  N35  C32  -159.70  30.0  1
 9KO  Var_04    C42  C43  N35  C32   160.74  30.0  1
 9KO  Var_05    C42  N38  C37  C36    57.66  30.0  1
 9KO  Var_06    C43  C42  N38  C37   -57.32  30.0  1
 9KO  Var_07    N38  C37  C36  N35   -54.17  30.0  1
 9KO  Var_08    N38  C42  C43  N35    53.36  30.0  1
 9KO  Var_09    C30  C29  N28  C27    10.87  30.0  2
 9KO  Var_10    N44  C27  N28  C29    -0.64  30.0  1
 9KO  Var_11    H29  C47  N21  C20    33.81  30.0  1
 9KO  Var_12    N06  C07  C08  C17  -151.69  30.0  2
 9KO  Var_13    F14  C13  C12  C17  -126.59  30.0  2
 9KO  Var_14    H6   C01  C02  C20    62.02  30.0  2
 9KO  Var_15    H3   C24  N23  C22    39.94  30.0  3
 9KO  Var_16    H21  C40  C39  N38    58.48  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
 9KO  plan-1  C20  0.020
 9KO  plan-1  C02  0.020
 9KO  plan-1  C03  0.020
 9KO  plan-1  C04  0.020
 9KO  plan-1  C05  0.020
 9KO  plan-1  C19  0.020
 9KO  plan-1  N06  0.020
 9KO  plan-1  N21  0.020
 9KO  plan-1  H9   0.020
 9KO  plan-1  H10  0.020
 9KO  plan-1  H13  0.020
 9KO  plan-1  C01  0.020
 9KO  plan-2  C20  0.020
 9KO  plan-2  C22  0.020
 9KO  plan-2  C25  0.020
 9KO  plan-2  C27  0.020
 9KO  plan-2  C45  0.020
 9KO  plan-2  C46  0.020
 9KO  plan-2  C47  0.020
 9KO  plan-2  N21  0.020
 9KO  plan-2  N23  0.020
 9KO  plan-2  N26  0.020
 9KO  plan-2  N44  0.020
 9KO  plan-2  O48  0.020
 9KO  plan-2  H28  0.020
 9KO  plan-2  N28  0.020
 9KO  plan-2  C24  0.020
 9KO  plan-3  C10  0.020
 9KO  plan-3  C13  0.020
 9KO  plan-3  C17  0.020
 9KO  plan-3  C07  0.020
 9KO  plan-3  C08  0.020
 9KO  plan-3  C09  0.020
 9KO  plan-3  C11  0.020
 9KO  plan-3  C12  0.020
 9KO  plan-3  H1   0.020
 9KO  plan-3  H2   0.020
 9KO  plan-3  H11  0.020
 9KO  plan-3  H12  0.020
 9KO  plan-4  C29  0.020
 9KO  plan-4  C30  0.020
 9KO  plan-4  C31  0.020
 9KO  plan-4  C32  0.020
 9KO  plan-4  C34  0.020
 9KO  plan-4  N33  0.020
 9KO  plan-4  N35  0.020
 9KO  plan-4  H14  0.020
 9KO  plan-4  H15  0.020
 9KO  plan-4  H16  0.020
 9KO  plan-4  N28  0.020
 9KO  plan-5  C05  0.020
 9KO  plan-5  C07  0.020
 9KO  plan-5  C08  0.020
 9KO  plan-5  N06  0.020
 9KO  plan-5  O18  0.020
 9KO  plan-5  H31  0.020
 9KO  plan-6  C37  0.020
 9KO  plan-6  C39  0.020
 9KO  plan-6  C40  0.020
 9KO  plan-6  C42  0.020
 9KO  plan-6  N38  0.020
 9KO  plan-6  O41  0.020

