# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 01:36:00 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
#
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
 CKK  CKK  N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide  ligand  66  39  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CKK
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
 CKK  N14   N  NH1   0  -0.793   2.4597  -0.6360   0.2895
 CKK  C17   C  CR6   0   0.554  -0.6046   1.1835  -0.6847
 CKK  C16   C  CR16  0  -0.503   0.7397   0.8879  -0.6028
 CKK  C15   C  CR6   0   0.403   1.1390  -0.2155   0.1533
 CKK  C19   C  CR16  0  -0.363   0.1688  -0.9770   0.8101
 CKK  C20   C  CR16  0  -0.294  -1.1716  -0.6510   0.7166
 CKK  C21   C  CR6   0   0.188  -1.5705   0.4348  -0.0389
 CKK  C23   C  CR6   0   0.441  -3.4343   1.7810   0.3736
 CKK  C12   C  C     0   0.764   3.5855  -0.0568  -0.2192
 CKK  C27   C  CR56  0   0.339  -4.8027   2.0201   0.1225
 CKK  C33   C  CH2   0  -0.286  -6.6791  -2.0142  -1.7070
 CKK  C2    C  CR6   0   0.513  11.0432  -0.2782  -0.1094
 CKK  C3    C  CR16  0  -0.398  10.4058  -0.3155   1.1150
 CKK  C4    C  CR16  0  -0.282   9.0899  -0.7548   1.1621
 CKK  C5    C  CR16  0  -0.399  10.4137  -0.6676  -1.2761
 CKK  C6    C  CR16  0  -0.278   9.0987  -1.1037  -1.2049
 CKK  C7    C  CR6   0   0.141   8.4210  -1.1525   0.0093
 CKK  C8    C  CH2   0  -0.710   6.9927  -1.5978   0.0727
 CKK  O10   O  O     0  -0.411   6.3573   0.5955  -0.6833
 CKK  N11   N  NH1   0  -0.751   4.7162  -0.8230   0.0403
 CKK  O13   O  O     0  -0.458   3.6076   0.9891  -0.8259
 CKK  O22   O  O2    0  -0.490  -2.9077   0.7058  -0.2099
 CKK  N24   N  N     0  -0.463  -2.7177   2.5436   1.1351
 CKK  C25   C  CR16  0   0.063  -3.3429   3.6130   1.6879
 CKK  N26   N  N     0  -0.252  -4.5795   3.9585   1.5539
 CKK  N28   N  N     0  -0.357  -5.3037   3.1439   0.7709
 CKK  C29   C  CR15  0  -0.028  -6.6125   3.2808   0.4927
 CKK  C30   C  CR15  0  -0.369  -6.9706   2.2392  -0.3425
 CKK  C31   C  CR5   0  -0.009  -5.8440   1.4391  -0.5895
 CKK  C32   C  CH2   0  -0.376  -5.8304   0.1973  -1.4227
 CKK  N34   N  NT    0  -0.410  -6.5424  -0.8995  -0.7852
 CKK  C35   C  CH2   0  -0.285  -5.9084  -1.3182   0.4533
 CKK  C36   C  CH2   0  -0.435  -6.6998  -2.4262   1.1293
 CKK  C37   C  CH1   0  -0.068  -6.8723  -3.6226   0.2054
 CKK  C38   C  CH2   0  -0.438  -7.4946  -3.1435  -1.0980
 CKK  N39   N  NH2   0  -0.802  -7.7159  -4.6277   0.8355
 CKK  HN14  H  HNH1  0   0.424   2.5735  -1.4763   0.8362
 CKK  H16   H  HCR6  0   0.310   1.4433   1.5108  -1.1305
 CKK  H19   H  HCR6  0   0.286   0.4623  -1.8381   1.3971
 CKK  H20   H  HCR6  0   0.288  -1.9121  -1.2528   1.2271
 CKK  H33   H  HCH2  0   0.236  -7.1698  -1.6569  -2.6160
 CKK  H33A  H  HCH2  0   0.185  -5.6916  -2.4019  -2.0163
 CKK  H4    H  HCR6  0   0.263   8.5818  -0.7911   2.1180
 CKK  H5    H  HCR6  0   0.280  10.9379  -0.6308  -2.2222
 CKK  H6    H  HCR6  0   0.263   8.5995  -1.4135  -2.1146
 CKK  H8    H  HCH2  0   0.313   6.8024  -2.3999  -0.6477
 CKK  H8A   H  HCH2  0   0.302   6.7592  -2.0138   1.0561
 CKK  HN11  H  HNH1  0   0.430   4.5833  -1.7384   0.4466
 CKK  H25   H  HCR6  0   0.288  -2.7412   4.2546   2.3175
 CKK  H29   H  HCR5  0   0.295  -7.1870   4.0956   0.9007
 CKK  H30   H  HCR5  0   0.260  -7.9601   2.0753  -0.7403
 CKK  H32   H  HCH2  0   0.249  -6.3351   0.4119  -2.3690
 CKK  H32A  H  HCH2  0   0.216  -4.7998  -0.0828  -1.6817
 CKK  H35   H  HCH2  0   0.184  -4.8719  -1.6601   0.2780
 CKK  H35A  H  HCH2  0   0.242  -5.8446  -0.4631   1.1285
 CKK  H36   H  HCH2  0   0.230  -6.1867  -2.7220   2.0490
 CKK  H36A  H  HCH2  0   0.214  -7.6872  -2.0507   1.4156
 CKK  H37   H  HCH1  0   0.186  -5.8658  -4.0091  -0.0310
 CKK  H38   H  HCH2  0   0.215  -8.5149  -2.7984  -0.9040
 CKK  H38A  H  HCH2  0   0.230  -7.5610  -3.9650  -1.8171
 CKK  HN39  H  HNH2  0   0.340  -7.7872  -5.4360   0.2287
 CKK  HN3A  H  HNH2  0   0.340  -7.2608  -4.9613   1.6771
 CKK  F18   F  F     0  -0.301  -0.9914   2.2297  -1.4206
 CKK  C9    C  C     0   0.574   6.0205  -0.4726  -0.2370
 CKK  H3    H  HCR6  0   0.280  10.9230  -0.0112   2.0155
 CKK  F1    F  F     0  -0.317  12.3166   0.1468  -0.1670

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
 CKK  N14  C15   single    1.393  0.020  1.393
 CKK  N14  C12   single    1.364  0.020  1.364
 CKK  C17  C16   aromatic  1.379  0.020  1.379
 CKK  C17  C21   aromatic  1.382  0.020  1.382
 CKK  C17  F18   single    1.336  0.020  1.336
 CKK  C16  C15   aromatic  1.396  0.020  1.396
 CKK  C15  C19   aromatic  1.397  0.020  1.397
 CKK  C19  C20   aromatic  1.383  0.020  1.383
 CKK  C20  C21   aromatic  1.382  0.020  1.382
 CKK  C21  O22   single    1.375  0.020  1.375
 CKK  C23  C27   aromatic  1.412  0.020  1.412
 CKK  C23  O22   single    1.332  0.020  1.332
 CKK  C23  N24   aromatic  1.294  0.020  1.294
 CKK  C12  N11   single    1.390  0.020  1.390
 CKK  C12  O13   double    1.209  0.020  1.209
 CKK  C27  N28   aromatic  1.391  0.020  1.391
 CKK  C27  C31   aromatic  1.389  0.020  1.389
 CKK  C33  N34   single    1.453  0.020  1.453
 CKK  C33  C38   single    1.520  0.020  1.520
 CKK  F1   C2    single    1.344  0.020  1.344
 CKK  C2   C3    aromatic  1.381  0.020  1.381
 CKK  C2   C5    aromatic  1.382  0.020  1.382
 CKK  C3   C4    aromatic  1.388  0.020  1.388
 CKK  C4   C7    aromatic  1.391  0.020  1.391
 CKK  C5   C6    aromatic  1.387  0.020  1.387
 CKK  C6   C7    aromatic  1.391  0.020  1.391
 CKK  C7   C8    single    1.497  0.020  1.497
 CKK  C8   C9    single    1.519  0.020  1.519
 CKK  C9   O10   double    1.206  0.020  1.206
 CKK  C9   N11   single    1.379  0.020  1.379
 CKK  N24  C25   aromatic  1.357  0.020  1.357
 CKK  C25  N26   aromatic  1.291  0.020  1.291
 CKK  N26  N28   aromatic  1.342  0.020  1.342
 CKK  N28  C29   aromatic  1.345  0.020  1.345
 CKK  C29  C30   aromatic  1.382  0.020  1.382
 CKK  C30  C31   aromatic  1.404  0.020  1.404
 CKK  C31  C32   single    1.495  0.020  1.495
 CKK  C32  N34   single    1.455  0.020  1.455
 CKK  N34  C35   single    1.453  0.020  1.453
 CKK  C35  C36   single    1.520  0.020  1.520
 CKK  C36  C37   single    1.521  0.020  1.521
 CKK  C37  C38   single    1.522  0.020  1.522
 CKK  C37  N39   single    1.456  0.020  1.456
 CKK  N14  HN14  single    0.860  0.020  1.020
 CKK  C16  H16   single    0.930  0.020  1.080
 CKK  C19  H19   single    0.930  0.020  1.080
 CKK  C20  H20   single    0.930  0.020  1.080
 CKK  C33  H33   single    0.970  0.020  1.090
 CKK  C33  H33A  single    0.970  0.020  1.090
 CKK  C3   H3    single    0.930  0.020  1.080
 CKK  C4   H4    single    0.930  0.020  1.080
 CKK  C5   H5    single    0.930  0.020  1.080
 CKK  C6   H6    single    0.930  0.020  1.080
 CKK  C8   H8    single    0.970  0.020  1.090
 CKK  C8   H8A   single    0.970  0.020  1.090
 CKK  N11  HN11  single    0.860  0.020  1.020
 CKK  C25  H25   single    0.930  0.020  1.080
 CKK  C29  H29   single    0.930  0.020  1.080
 CKK  C30  H30   single    0.930  0.020  1.080
 CKK  C32  H32   single    0.970  0.020  1.090
 CKK  C32  H32A  single    0.970  0.020  1.090
 CKK  C35  H35   single    0.970  0.020  1.090
 CKK  C35  H35A  single    0.970  0.020  1.090
 CKK  C36  H36   single    0.970  0.020  1.090
 CKK  C36  H36A  single    0.970  0.020  1.090
 CKK  C37  H37   single    0.970  0.020  1.090
 CKK  C38  H38   single    0.970  0.020  1.090
 CKK  C38  H38A  single    0.970  0.020  1.090
 CKK  N39  HN39  single    0.890  0.020  1.040
 CKK  N39  HN3A  single    0.890  0.020  1.040

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
 CKK  HN14  N14  C12   117.55  3.000
 CKK  HN14  N14  C15   114.30  3.000
 CKK  C12   N14  C15   128.15  3.000
 CKK  F18   C17  C21   118.62  3.000
 CKK  F18   C17  C16   118.87  3.000
 CKK  C21   C17  C16   122.51  3.000
 CKK  H16   C16  C15   122.37  3.000
 CKK  H16   C16  C17   118.91  3.000
 CKK  C15   C16  C17   118.72  3.000
 CKK  C19   C15  C16   119.13  3.000
 CKK  C19   C15  N14   116.60  3.000
 CKK  C16   C15  N14   124.26  3.000
 CKK  H19   C19  C20   119.14  3.000
 CKK  H19   C19  C15   120.01  3.000
 CKK  C20   C19  C15   120.85  3.000
 CKK  H20   C20  C21   119.83  3.000
 CKK  H20   C20  C19   120.02  3.000
 CKK  C21   C20  C19   120.14  3.000
 CKK  O22   C21  C20   120.24  3.000
 CKK  O22   C21  C17   120.98  3.000
 CKK  C20   C21  C17   118.65  3.000
 CKK  N24   C23  O22   120.96  3.000
 CKK  N24   C23  C27   122.79  3.000
 CKK  O22   C23  C27   116.24  3.000
 CKK  O13   C12  N11   123.74  3.000
 CKK  O13   C12  N14   124.70  3.000
 CKK  N11   C12  N14   111.56  3.000
 CKK  C31   C27  N28   107.88  3.000
 CKK  C31   C27  C23   138.34  3.000
 CKK  N28   C27  C23   113.78  3.000
 CKK  H33A  C33  H33   106.44  3.000
 CKK  H33A  C33  C38   109.32  3.000
 CKK  H33   C33  C38   109.58  3.000
 CKK  H33A  C33  N34   111.26  3.000
 CKK  H33   C33  N34   108.61  3.000
 CKK  C38   C33  N34   111.49  3.000
 CKK  C5    C2   C3    122.06  3.000
 CKK  C5    C2   F1    118.99  3.000
 CKK  C3    C2   F1    118.95  3.000
 CKK  H3    C3   C4    120.92  3.000
 CKK  H3    C3   C2    120.64  3.000
 CKK  C4    C3   C2    118.44  3.000
 CKK  H4    C4   C7    119.75  3.000
 CKK  H4    C4   C3    119.03  3.000
 CKK  C7    C4   C3    121.22  3.000
 CKK  H5    C5   C6    120.98  3.000
 CKK  H5    C5   C2    120.53  3.000
 CKK  C6    C5   C2    118.50  3.000
 CKK  H6    C6   C7    119.90  3.000
 CKK  H6    C6   C5    118.94  3.000
 CKK  C7    C6   C5    121.16  3.000
 CKK  C8    C7   C6    120.79  3.000
 CKK  C8    C7   C4    120.57  3.000
 CKK  C6    C7   C4    118.62  3.000
 CKK  H8A   C8   H8    106.02  3.000
 CKK  H8A   C8   C9    109.19  3.000
 CKK  H8    C8   C9    107.30  3.000
 CKK  H8A   C8   C7    110.80  3.000
 CKK  H8    C8   C7    110.84  3.000
 CKK  C9    C8   C7    112.43  3.000
 CKK  HN11  N11  C9    115.82  3.000
 CKK  HN11  N11  C12   117.87  3.000
 CKK  C9    N11  C12   126.28  3.000
 CKK  C23   O22  C21   119.28  3.000
 CKK  C25   N24  C23   116.69  3.000
 CKK  H25   C25  N26   115.76  3.000
 CKK  H25   C25  N24   116.64  3.000
 CKK  N26   C25  N24   127.60  3.000
 CKK  N28   N26  C25   114.52  3.000
 CKK  C29   N28  N26   125.73  3.000
 CKK  C29   N28  C27   109.66  3.000
 CKK  N26   N28  C27   124.61  3.000
 CKK  H29   C29  C30   131.35  3.000
 CKK  H29   C29  N28   121.17  3.000
 CKK  C30   C29  N28   107.47  3.000
 CKK  H30   C30  C31   125.77  3.000
 CKK  H30   C30  C29   125.08  3.000
 CKK  C31   C30  C29   109.15  3.000
 CKK  C32   C31  C30   125.36  3.000
 CKK  C32   C31  C27   128.77  3.000
 CKK  C30   C31  C27   105.85  3.000
 CKK  H32A  C32  H32   106.19  3.000
 CKK  H32A  C32  N34   111.72  3.000
 CKK  H32   C32  N34   107.53  3.000
 CKK  H32A  C32  C31   110.58  3.000
 CKK  H32   C32  C31   108.36  3.000
 CKK  N34   C32  C31   112.18  3.000
 CKK  C35   N34  C32   112.16  3.000
 CKK  C35   N34  C33   111.15  3.000
 CKK  C32   N34  C33   110.27  3.000
 CKK  H35A  C35  H35   106.59  3.000
 CKK  H35A  C35  C36   109.05  3.000
 CKK  H35   C35  C36   109.46  3.000
 CKK  H35A  C35  N34   109.09  3.000
 CKK  H35   C35  N34   111.29  3.000
 CKK  C36   C35  N34   111.22  3.000
 CKK  H36A  C36  H36   107.22  3.000
 CKK  H36A  C36  C37   109.04  3.000
 CKK  H36   C36  C37   110.55  3.000
 CKK  H36A  C36  C35   109.63  3.000
 CKK  H36   C36  C35   109.08  3.000
 CKK  C37   C36  C35   111.23  3.000
 CKK  H37   C37  N39   112.30  3.000
 CKK  H37   C37  C38   107.44  3.000
 CKK  N39   C37  C38   110.56  3.000
 CKK  H37   C37  C36   107.58  3.000
 CKK  N39   C37  C36   110.23  3.000
 CKK  C38   C37  C36   108.60  3.000
 CKK  H38A  C38  H38   107.27  3.000
 CKK  H38A  C38  C37   110.58  3.000
 CKK  H38   C38  C37   109.19  3.000
 CKK  H38A  C38  C33   109.09  3.000
 CKK  H38   C38  C33   109.68  3.000
 CKK  C37   C38  C33   110.95  3.000
 CKK  HN3A  N39  HN39  105.45  3.000
 CKK  HN3A  N39  C37   109.06  3.000
 CKK  HN39  N39  C37   109.42  3.000
 CKK  N11   C9   O10   124.33  3.000
 CKK  N11   C9   C8    112.10  3.000
 CKK  O10   C9   C8    123.57  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
 CKK  CONST_01  C19   C15  C16  C17    0.00   0.0  0
 CKK  CONST_02  C19   C20  C21  C17    0.00   0.0  0
 CKK  CONST_03  C20   C21  C17  C16    0.00   0.0  0
 CKK  CONST_04  C20   C19  C15  C16    0.00   0.0  0
 CKK  CONST_05  C21   C17  C16  C15    0.00   0.0  0
 CKK  CONST_06  C21   C20  C19  C15    0.00   0.0  0
 CKK  CONST_07  N26   N28  C27  C23    0.00   0.0  0
 CKK  CONST_08  C29   N28  C27  C23  180.00   0.0  0
 CKK  CONST_09  C30   C31  C27  C23  180.00   0.0  0
 CKK  CONST_10  N26   C25  N24  C23    0.00   0.0  0
 CKK  CONST_11  C25   N24  C23  C27    0.00   0.0  0
 CKK  CONST_12  C25   N26  N28  C27    0.00   0.0  0
 CKK  CONST_13  C30   C29  N28  C27    0.00   0.0  0
 CKK  CONST_14  C29   C30  C31  C27    0.00   0.0  0
 CKK  CONST_15  C7    C4   C3   C2     0.00   0.0  0
 CKK  CONST_16  C7    C6   C5   C2     0.00   0.0  0
 CKK  CONST_17  C6    C5   C2   C3     0.00   0.0  0
 CKK  CONST_18  C6    C7   C4   C3     0.00   0.0  0
 CKK  CONST_19  C5    C2   C3   C4     0.00   0.0  0
 CKK  CONST_20  C5    C6   C7   C4     0.00   0.0  0
 CKK  CONST_21  N28   C27  C23  N24    0.00   0.0  0
 CKK  CONST_22  C31   C27  C23  N24  180.00   0.0  0
 CKK  CONST_23  N28   N26  C25  N24    0.00   0.0  0
 CKK  CONST_24  C29   N28  N26  C25  180.00   0.0  0
 CKK  CONST_25  C31   C27  N28  N26  180.00   0.0  0
 CKK  CONST_26  C30   C29  N28  N26  180.00   0.0  0
 CKK  CONST_27  C30   C31  C27  N28    0.00   0.0  0
 CKK  CONST_28  C31   C30  C29  N28    0.00   0.0  0
 CKK  CONST_29  C31   C27  N28  C29    0.00   0.0  0
 CKK  CONST_30  C17   C16  C15  N14  180.00   0.0  0
 CKK  CONST_31  C20   C19  C15  N14  180.00   0.0  0
 CKK  CONST_32  O22   C21  C17  C16  180.00   0.0  0
 CKK  CONST_33  F18   C17  C16  C15  180.00   0.0  0
 CKK  CONST_34  O22   C21  C20  C19  180.00   0.0  0
 CKK  CONST_35  F18   C17  C21  C20  180.00   0.0  0
 CKK  CONST_36  C32   C31  C27  C23    0.00   0.0  0
 CKK  CONST_37  C4    C3   C2   F1   180.00   0.0  0
 CKK  CONST_38  C6    C5   C2   F1   180.00   0.0  0
 CKK  CONST_39  C8    C7   C4   C3   180.00   0.0  0
 CKK  CONST_40  C8    C7   C6   C5   180.00   0.0  0
 CKK  CONST_41  N28   C27  C23  O22  180.00   0.0  0
 CKK  CONST_42  C31   C27  C23  O22    0.00   0.0  0
 CKK  CONST_43  C25   N24  C23  O22  180.00   0.0  0
 CKK  CONST_44  C32   C31  C27  N28  180.00   0.0  0
 CKK  CONST_45  C32   C31  C30  C29  180.00   0.0  0
 CKK  CONST_46  H20   C20  C21  C17  180.00   0.0  0
 CKK  CONST_47  H19   C19  C15  C16  180.00   0.0  0
 CKK  CONST_48  H16   C16  C15  C19  180.00   0.0  0
 CKK  CONST_49  H25   C25  N24  C23  180.00   0.0  0
 CKK  CONST_50  H29   C29  N28  C27  180.00   0.0  0
 CKK  CONST_51  H30   C30  C31  C27  180.00   0.0  0
 CKK  CONST_52  H4    C4   C3   C2   180.00   0.0  0
 CKK  CONST_53  H6    C6   C5   C2   180.00   0.0  0
 CKK  CONST_54  H5    C5   C2   C3   180.00   0.0  0
 CKK  CONST_55  H3    C3   C2   C5   180.00   0.0  0
 CKK  CONST_56  C12   N14  C15  C16    0.00   0.0  0
 CKK  CONST_57  C12   N14  C15  C19  180.00   0.0  0
 CKK  CONST_58  HN14  N14  C15  C16  180.00   0.0  0
 CKK  CONST_59  O13   C12  N14  C15    0.00   0.0  0
 CKK  CONST_60  N11   C12  N14  C15  180.00   0.0  0
 CKK  CONST_61  C8    C9   N11  C12  180.00   0.0  0
 CKK  CONST_62  O10   C9   N11  C12    0.00   0.0  0
 CKK  CONST_63  O13   C12  N11  C9     0.00   0.0  0
 CKK  CONST_64  C9    N11  C12  N14  180.00   0.0  0
 CKK  CONST_65  HN11  N11  C9   C8     0.00   0.0  0
 CKK  Var_01    C36   C35  N34  C33  -58.32  30.0  1
 CKK  Var_02    C37   C38  C33  N34  -57.15  30.0  1
 CKK  Var_03    C37   C36  C35  N34   57.13  30.0  1
 CKK  Var_04    C38   C33  N34  C35   58.49  30.0  1
 CKK  Var_05    C27   C23  O22  C21  178.15  30.0  3
 CKK  Var_06    N34   C32  C31  C27  107.85  30.0  2
 CKK  Var_07    C31   C32  N34  C33  171.40  30.0  2
 CKK  Var_08    C9    C8   C7   C4    95.11  30.0  2
 CKK  Var_09    O10   C9   C8   C7    10.77  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
 CKK  chir_01  C37  C36  C38  N39  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
 CKK  plan-1  N14   0.020
 CKK  plan-1  C17   0.020
 CKK  plan-1  C16   0.020
 CKK  plan-1  C15   0.020
 CKK  plan-1  C19   0.020
 CKK  plan-1  C20   0.020
 CKK  plan-1  C21   0.020
 CKK  plan-1  O22   0.020
 CKK  plan-1  H16   0.020
 CKK  plan-1  H19   0.020
 CKK  plan-1  H20   0.020
 CKK  plan-1  F18   0.020
 CKK  plan-2  C2    0.020
 CKK  plan-2  C3    0.020
 CKK  plan-2  C4    0.020
 CKK  plan-2  C5    0.020
 CKK  plan-2  C6    0.020
 CKK  plan-2  C7    0.020
 CKK  plan-2  C8    0.020
 CKK  plan-2  H4    0.020
 CKK  plan-2  H5    0.020
 CKK  plan-2  H6    0.020
 CKK  plan-2  H3    0.020
 CKK  plan-2  F1    0.020
 CKK  plan-3  C23   0.020
 CKK  plan-3  C27   0.020
 CKK  plan-3  O22   0.020
 CKK  plan-3  N24   0.020
 CKK  plan-3  C25   0.020
 CKK  plan-3  N26   0.020
 CKK  plan-3  N28   0.020
 CKK  plan-3  C29   0.020
 CKK  plan-3  C30   0.020
 CKK  plan-3  C31   0.020
 CKK  plan-3  C32   0.020
 CKK  plan-3  H25   0.020
 CKK  plan-3  H29   0.020
 CKK  plan-3  H30   0.020
 CKK  plan-4  N14   0.020
 CKK  plan-4  C15   0.020
 CKK  plan-4  C12   0.020
 CKK  plan-4  C8    0.020
 CKK  plan-4  O10   0.020
 CKK  plan-4  N11   0.020
 CKK  plan-4  O13   0.020
 CKK  plan-4  HN14  0.020
 CKK  plan-4  HN11  0.020
 CKK  plan-4  C9    0.020

