# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:50:00 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)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
 17P  17P  1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide  ligand  53  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17P
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
 17P  C     C  CR56  0   0.100   0.4370   0.0393  -0.1865
 17P  C1    C  CR56  0   0.374   1.3290   1.1205  -0.0364
 17P  N     N  NR15  0  -0.780   0.6007   2.2827   0.0152
 17P  C2    C  CR56  0   0.455  -0.7217   2.0038  -0.0955
 17P  C3    C  CR56  0  -0.108  -0.8816   0.6156  -0.2173
 17P  C4    C  CR6   0  -0.232  -1.8318   2.8718  -0.0900
 17P  C5    C  CR16  0  -0.104  -3.0541   2.2310  -0.2398
 17P  N6    N  N     0  -0.483  -3.2437   0.9234  -0.3463
 17P  C7    C  CR6   0   0.436  -2.1901   0.1012  -0.3260
 17P  C8    C  CR16  0  -0.391   0.9730  -1.2460  -0.2767
 17P  C9    C  CR16  0  -0.344   2.3417  -1.4191  -0.2055
 17P  C10   C  CR6   0   0.092   3.2234  -0.3341  -0.0427
 17P  C11   C  CR16  0  -0.418   2.7029   0.9544   0.0397
 17P  C12   C  C     0   0.512  -1.6532   4.3294   0.0433
 17P  N13   N  NH1   0  -0.684  -2.4193  -1.2218  -0.4353
 17P  C14   C  CH1   0  -0.059  -3.7344  -1.8304  -0.3386
 17P  C15   C  CH2   0  -0.444  -3.7053  -3.2072  -0.9953
 17P  C16   C  CH2   0  -0.436  -5.0641  -3.8943  -0.8968
 17P  C17   C  CH2   0  -0.431  -5.5459  -3.9851   0.5476
 17P  C18   C  CH2   0  -0.439  -5.5717  -2.6090   1.2040
 17P  C19   C  CH2   0  -0.430  -4.2114  -1.9256   1.1114
 17P  N20   N  NH2   0  -0.828  -2.7536   5.0844   0.1939
 17P  O     O  O     0  -0.506  -0.5290   4.8302   0.0119
 17P  C21   C  CR5   0  -0.126   4.6657  -0.5513   0.0378
 17P  C22   C  CR15  0   0.006   5.3498  -1.7526   0.1017
 17P  N23   N  NR5   0  -0.267   6.6576  -1.4621   0.1670
 17P  N24   N  N     0  -0.277   6.8873  -0.1536   0.1497
 17P  C25   C  CR15  0  -0.101   5.6978   0.4098   0.0732
 17P  C26   C  CH3   0  -0.507   7.7586  -2.3914   0.2471
 17P  HN    H  HNR5  0   0.413   0.9673   3.2174   0.0979
 17P  H5    H  HCR6  0   0.250  -3.9683   2.8146  -0.2858
 17P  H8    H  HCR6  0   0.241   0.3482  -2.1194  -0.4125
 17P  H9    H  HCR6  0   0.247   2.7375  -2.4232  -0.2866
 17P  H11   H  HCR6  0   0.254   3.3483   1.8144   0.1646
 17P  HN13  H  HNH1  0   0.398  -1.6436  -1.8367  -0.2530
 17P  H14   H  HCH1  0   0.238  -4.4298  -1.1964  -0.8937
 17P  H15   H  HCH2  0   0.240  -3.4024  -3.1098  -2.0407
 17P  H15A  H  HCH2  0   0.216  -2.9472  -3.8277  -0.5016
 17P  H16   H  HCH2  0   0.214  -5.7958  -3.3330  -1.4878
 17P  H16A  H  HCH2  0   0.233  -5.0043  -4.8896  -1.3425
 17P  H17   H  HCH2  0   0.229  -6.5374  -4.4423   0.5848
 17P  H17A  H  HCH2  0   0.211  -4.8769  -4.6437   1.1119
 17P  H18   H  HCH2  0   0.213  -6.3261  -1.9855   0.7118
 17P  H18A  H  HCH2  0   0.231  -5.8750  -2.6915   2.2502
 17P  H19   H  HCH2  0   0.211  -3.4743  -2.4954   1.6886
 17P  H19A  H  HCH2  0   0.236  -4.2569  -0.9255   1.5483
 17P  HN20  H  HNH2  0   0.410  -3.6736   4.7048   0.3279
 17P  HN2A  H  HNH2  0   0.404  -2.6552   6.0806   0.2986
 17P  H22   H  HCR5  0   0.292   5.0022  -2.7731   0.1094
 17P  H25   H  HCR5  0   0.256   5.6154   1.4861   0.0405
 17P  H26   H  HCH3  0   0.262   8.4164  -2.2747  -0.6116
 17P  H26A  H  HCH3  0   0.262   8.3277  -2.2273   1.1598
 17P  H26B  H  HCH3  0   0.259   7.3654  -3.4036   0.2550

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
 17P  C1   C     aromatic  1.410  0.020  1.410
 17P  C3   C     aromatic  1.439  0.020  1.439
 17P  C    C8    aromatic  1.396  0.020  1.396
 17P  N    C1    aromatic  1.373  0.020  1.373
 17P  C11  C1    aromatic  1.386  0.020  1.386
 17P  N    C2    aromatic  1.356  0.020  1.356
 17P  N    HN    single    0.860  0.020  1.020
 17P  C4   C2    aromatic  1.409  0.020  1.409
 17P  C2   C3    aromatic  1.403  0.020  1.403
 17P  C3   C7    aromatic  1.410  0.020  1.410
 17P  C12  C4    single    1.475  0.020  1.475
 17P  C4   C5    aromatic  1.388  0.020  1.388
 17P  C5   N6    aromatic  1.326  0.020  1.326
 17P  C5   H5    single    0.930  0.020  1.080
 17P  N6   C7    aromatic  1.337  0.020  1.337
 17P  C7   N13   single    1.347  0.020  1.347
 17P  C8   C9    aromatic  1.381  0.020  1.381
 17P  C8   H8    single    0.930  0.020  1.080
 17P  C10  C9    aromatic  1.407  0.020  1.407
 17P  C9   H9    single    0.930  0.020  1.080
 17P  C11  C10   aromatic  1.392  0.020  1.392
 17P  C10  C21   single    1.461  0.020  1.461
 17P  C11  H11   single    0.930  0.020  1.080
 17P  N20  C12   single    1.343  0.020  1.343
 17P  C12  O     double    1.231  0.020  1.231
 17P  N13  C14   single    1.452  0.020  1.452
 17P  N13  HN13  single    0.890  0.020  1.040
 17P  C19  C14   single    1.529  0.020  1.529
 17P  C14  C15   single    1.526  0.020  1.526
 17P  C14  H14   single    0.970  0.020  1.090
 17P  C15  C16   single    1.526  0.020  1.526
 17P  C15  H15   single    0.970  0.020  1.090
 17P  C15  H15A  single    0.970  0.020  1.090
 17P  C17  C16   single    1.525  0.020  1.525
 17P  C16  H16   single    0.970  0.020  1.090
 17P  C16  H16A  single    0.970  0.020  1.090
 17P  C18  C17   single    1.525  0.020  1.525
 17P  C17  H17   single    0.970  0.020  1.090
 17P  C17  H17A  single    0.970  0.020  1.090
 17P  C19  C18   single    1.525  0.020  1.525
 17P  C18  H18   single    0.970  0.020  1.090
 17P  C18  H18A  single    0.970  0.020  1.090
 17P  C19  H19   single    0.970  0.020  1.090
 17P  C19  H19A  single    0.970  0.020  1.090
 17P  N20  HN20  single    0.860  0.020  1.020
 17P  N20  HN2A  single    0.860  0.020  1.020
 17P  C25  C21   aromatic  1.411  0.020  1.411
 17P  C21  C22   aromatic  1.384  0.020  1.384
 17P  N23  C22   aromatic  1.341  0.020  1.341
 17P  C22  H22   single    0.930  0.020  1.080
 17P  N24  N23   aromatic  1.329  0.020  1.329
 17P  N23  C26   single    1.443  0.020  1.443
 17P  C25  N24   aromatic  1.318  0.020  1.318
 17P  C25  H25   single    0.930  0.020  1.080
 17P  C26  H26   single    0.970  0.020  1.090
 17P  C26  H26A  single    0.970  0.020  1.090
 17P  C26  H26B  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
 17P  C8    C    C3    136.00  3.000
 17P  C8    C    C1    118.05  3.000
 17P  C3    C    C1    105.95  3.000
 17P  C11   C1   N     128.71  3.000
 17P  C11   C1   C     122.76  3.000
 17P  N     C1   C     108.52  3.000
 17P  HN    N    C2    123.54  3.000
 17P  HN    N    C1    126.55  3.000
 17P  C2    N    C1    109.89  3.000
 17P  C4    C2   C3    121.34  3.000
 17P  C3    C2   N     108.78  3.000
 17P  C4    C2   N     129.88  3.000
 17P  C7    C3   C2    118.26  3.000
 17P  C7    C3   C     134.88  3.000
 17P  C2    C3   C     106.86  3.000
 17P  C12   C4   C5    124.94  3.000
 17P  C5    C4   C2    114.13  3.000
 17P  C12   C4   C2    120.92  3.000
 17P  H5    C5   N6    113.98  3.000
 17P  H5    C5   C4    119.86  3.000
 17P  N6    C5   C4    126.16  3.000
 17P  C7    N6   C5    119.53  3.000
 17P  N13   C7   N6    117.95  3.000
 17P  N13   C7   C3    121.49  3.000
 17P  N6    C7   C3    120.55  3.000
 17P  H8    C8   C9    118.51  3.000
 17P  H8    C8   C     121.97  3.000
 17P  C9    C8   C     119.52  3.000
 17P  H9    C9   C10   119.65  3.000
 17P  H9    C9   C8    118.34  3.000
 17P  C10   C9   C8    122.00  3.000
 17P  C21   C10  C11   120.23  3.000
 17P  C21   C10  C9    120.68  3.000
 17P  C11   C10  C9    119.09  3.000
 17P  H11   C11  C10   121.28  3.000
 17P  H11   C11  C1    120.15  3.000
 17P  C10   C11  C1    118.58  3.000
 17P  O     C12  N20   121.49  3.000
 17P  O     C12  C4    120.69  3.000
 17P  N20   C12  C4    117.82  3.000
 17P  HN13  N13  C14   115.46  3.000
 17P  HN13  N13  C7    117.01  3.000
 17P  C14   N13  C7    124.07  3.000
 17P  H14   C14  C19   108.62  3.000
 17P  H14   C14  C15   108.49  3.000
 17P  C19   C14  C15   110.97  3.000
 17P  H14   C14  N13   107.42  3.000
 17P  C15   C14  N13   109.40  3.000
 17P  C19   C14  N13   111.81  3.000
 17P  H15A  C15  H15   106.83  3.000
 17P  H15A  C15  C16   109.37  3.000
 17P  H15   C15  C16   110.41  3.000
 17P  H15A  C15  C14   109.26  3.000
 17P  H15   C15  C14   109.67  3.000
 17P  C16   C15  C14   111.19  3.000
 17P  H16A  C16  H16   106.46  3.000
 17P  H16A  C16  C17   110.45  3.000
 17P  H16   C16  C17   109.29  3.000
 17P  H16A  C16  C15   109.59  3.000
 17P  H16   C16  C15   109.23  3.000
 17P  C17   C16  C15   111.67  3.000
 17P  H17A  C17  H17   106.56  3.000
 17P  H17A  C17  C18   109.34  3.000
 17P  H17   C17  C18   110.35  3.000
 17P  H17A  C17  C16   109.32  3.000
 17P  H17   C17  C16   110.11  3.000
 17P  C18   C17  C16   111.06  3.000
 17P  H18A  C18  H18   106.38  3.000
 17P  H18A  C18  C19   109.85  3.000
 17P  H18   C18  C19   109.38  3.000
 17P  H18A  C18  C17   110.42  3.000
 17P  H18   C18  C17   109.38  3.000
 17P  C19   C18  C17   111.29  3.000
 17P  H19A  C19  H19   107.05  3.000
 17P  H19A  C19  C18   110.42  3.000
 17P  H19   C19  C18   109.57  3.000
 17P  H19A  C19  C14   109.59  3.000
 17P  H19   C19  C14   108.78  3.000
 17P  C18   C19  C14   111.33  3.000
 17P  HN2A  N20  HN20  116.74  3.000
 17P  HN2A  N20  C12   119.20  3.000
 17P  HN20  N20  C12   123.58  3.000
 17P  C25   C21  C22   103.22  3.000
 17P  C22   C21  C10   128.29  3.000
 17P  C25   C21  C10   128.49  3.000
 17P  H22   C22  N23   121.27  3.000
 17P  H22   C22  C21   131.50  3.000
 17P  N23   C22  C21   107.23  3.000
 17P  C26   N23  N24   120.20  3.000
 17P  C26   N23  C22   127.39  3.000
 17P  N24   N23  C22   112.41  3.000
 17P  C25   N24  N23   105.40  3.000
 17P  H25   C25  N24   119.77  3.000
 17P  H25   C25  C21   128.49  3.000
 17P  N24   C25  C21   111.74  3.000
 17P  H26B  C26  H26A  108.90  3.000
 17P  H26B  C26  H26   108.94  3.000
 17P  H26A  C26  H26   109.25  3.000
 17P  H26B  C26  N23   108.93  3.000
 17P  H26A  C26  N23   110.40  3.000
 17P  H26   C26  N23   110.39  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
 17P  CONST_01  C2    N    C1   C       0.00   0.0  0
 17P  CONST_02  C10   C11  C1   C       0.00   0.0  0
 17P  CONST_03  N     C2   C3   C       0.00   0.0  0
 17P  CONST_04  C4    C2   C3   C     180.00   0.0  0
 17P  CONST_05  N6    C7   C3   C     180.00   0.0  0
 17P  CONST_06  C10   C9   C8   C       0.00   0.0  0
 17P  CONST_07  C2    C3   C    C1      0.00   0.0  0
 17P  CONST_08  C7    C3   C    C1    180.00   0.0  0
 17P  CONST_09  C9    C8   C    C1      0.00   0.0  0
 17P  CONST_10  C4    C2   N    C1    180.00   0.0  0
 17P  CONST_11  C3    C2   N    C1      0.00   0.0  0
 17P  CONST_12  C9    C10  C11  C1      0.00   0.0  0
 17P  CONST_13  C21   C10  C11  C1    180.00   0.0  0
 17P  CONST_14  C3    C    C1   N       0.00   0.0  0
 17P  CONST_15  C8    C    C1   N     180.00   0.0  0
 17P  CONST_16  C10   C11  C1   N     180.00   0.0  0
 17P  CONST_17  C5    C4   C2   N     180.00   0.0  0
 17P  CONST_18  C7    C3   C2   N     180.00   0.0  0
 17P  CONST_19  C11   C1   N    C2    180.00   0.0  0
 17P  CONST_20  N6    C5   C4   C2      0.00   0.0  0
 17P  CONST_21  C8    C    C3   C2    180.00   0.0  0
 17P  CONST_22  N6    C7   C3   C2      0.00   0.0  0
 17P  CONST_23  C11   C1   C    C3    180.00   0.0  0
 17P  CONST_24  C9    C8   C    C3    180.00   0.0  0
 17P  CONST_25  C5    C4   C2   C3      0.00   0.0  0
 17P  CONST_26  C5    N6   C7   C3      0.00   0.0  0
 17P  CONST_27  C7    C3   C2   C4      0.00   0.0  0
 17P  CONST_28  C7    N6   C5   C4      0.00   0.0  0
 17P  CONST_29  C8    C    C3   C7      0.00   0.0  0
 17P  CONST_30  C11   C1   C    C8      0.00   0.0  0
 17P  CONST_31  C11   C10  C9   C8      0.00   0.0  0
 17P  CONST_32  C21   C10  C9   C8    180.00   0.0  0
 17P  CONST_33  C25   C21  C10  C9    180.00   0.0  0
 17P  CONST_34  C22   C21  C10  C9      0.00   0.0  0
 17P  CONST_35  N24   C25  C21  C10   180.00   0.0  0
 17P  CONST_36  N23   C22  C21  C10   180.00   0.0  0
 17P  CONST_37  C25   C21  C10  C11     0.00   0.0  0
 17P  CONST_38  C22   C21  C10  C11   180.00   0.0  0
 17P  CONST_39  N23   N24  C25  C21     0.00   0.0  0
 17P  CONST_40  N24   N23  C22  C21     0.00   0.0  0
 17P  CONST_41  N24   C25  C21  C22     0.00   0.0  0
 17P  CONST_42  C25   N24  N23  C22     0.00   0.0  0
 17P  CONST_43  C25   C21  C22  N23     0.00   0.0  0
 17P  CONST_44  N13   C7   C3   C       0.00   0.0  0
 17P  CONST_45  C12   C4   C2   N       0.00   0.0  0
 17P  CONST_46  N13   C7   C3   C2    180.00   0.0  0
 17P  CONST_47  C12   C4   C2   C3    180.00   0.0  0
 17P  CONST_48  N13   C7   N6   C5    180.00   0.0  0
 17P  CONST_49  C12   C4   C5   N6    180.00   0.0  0
 17P  CONST_50  C26   N23  C22  C21   180.00   0.0  0
 17P  CONST_51  C26   N23  N24  C25   180.00   0.0  0
 17P  CONST_52  C14   N13  C7   C3    180.00   0.0  0
 17P  CONST_53  C14   N13  C7   N6      0.00   0.0  0
 17P  CONST_54  HN    N    C1   C     180.00   0.0  0
 17P  CONST_55  H11   C11  C1   C     180.00   0.0  0
 17P  CONST_56  H9    C9   C8   C     180.00   0.0  0
 17P  CONST_57  H8    C8   C    C1    180.00   0.0  0
 17P  CONST_58  H5    C5   C4   C2    180.00   0.0  0
 17P  CONST_59  H25   C25  C21  C10     0.00   0.0  0
 17P  CONST_60  H22   C22  C21  C10     0.00   0.0  0
 17P  CONST_61  HN13  N13  C7   C3      0.00   0.0  0
 17P  CONST_62  HN20  N20  C12  C4      0.00   0.0  0
 17P  CONST_63  HN2A  N20  C12  C4    180.00   0.0  0
 17P  Var_01    C17   C18  C19  C14    55.69  30.0  1
 17P  Var_02    C17   C16  C15  C14   -55.29  30.0  1
 17P  Var_03    C18   C17  C16  C15    55.11  30.0  1
 17P  Var_04    C19   C18  C17  C16   -55.19  30.0  1
 17P  Var_05    N20   C12  C4   C2   -172.59  30.0  3
 17P  Var_06    H26   C26  N23  C22   119.15  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
 17P  chir_01  C14  N13  C19  C15  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
 17P  plan-1  C10   0.020
 17P  plan-1  C21   0.020
 17P  plan-1  C22   0.020
 17P  plan-1  N23   0.020
 17P  plan-1  N24   0.020
 17P  plan-1  C25   0.020
 17P  plan-1  C26   0.020
 17P  plan-1  H22   0.020
 17P  plan-1  H25   0.020
 17P  plan-2  C     0.020
 17P  plan-2  C1    0.020
 17P  plan-2  N     0.020
 17P  plan-2  C2    0.020
 17P  plan-2  C3    0.020
 17P  plan-2  C4    0.020
 17P  plan-2  C5    0.020
 17P  plan-2  N6    0.020
 17P  plan-2  C7    0.020
 17P  plan-2  C8    0.020
 17P  plan-2  C9    0.020
 17P  plan-2  C10   0.020
 17P  plan-2  C11   0.020
 17P  plan-2  C12   0.020
 17P  plan-2  N13   0.020
 17P  plan-2  C21   0.020
 17P  plan-2  HN    0.020
 17P  plan-2  H5    0.020
 17P  plan-2  H8    0.020
 17P  plan-2  H9    0.020
 17P  plan-2  H11   0.020
 17P  plan-3  C7    0.020
 17P  plan-3  N13   0.020
 17P  plan-3  C14   0.020
 17P  plan-3  HN13  0.020
 17P  plan-4  C4    0.020
 17P  plan-4  C12   0.020
 17P  plan-4  N20   0.020
 17P  plan-4  O     0.020
 17P  plan-4  HN20  0.020
 17P  plan-4  HN2A  0.020

