# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 00:02:43 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
#
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
 057  057  N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide  ligand  49  27  .  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_057
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
 057  O21   O  O     0  -0.494   2.2412  -1.5077   1.1662
 057  C20   C  C     0   0.537   2.6002  -0.4915   0.5850
 057  N22   N  NH1   0  -0.680   3.8173  -0.3276   0.0362
 057  C23   C  CT    0   0.089   4.9126  -1.3020   0.0355
 057  C26   C  CH3   0  -0.652   5.3350  -1.6449   1.4638
 057  C27   C  CH3   0  -0.646   4.5245  -2.5626  -0.7388
 057  C24   C  CH2   0  -0.164   6.0563  -0.5732  -0.6838
 057  O25   O  OH1   0  -0.663   7.1694  -1.4217  -0.7705
 057  C15   C  CR6   0  -0.035   1.6685   0.6692   0.4304
 057  C16   C  CR16  0  -0.314   2.1315   1.9991   0.4008
 057  C18   C  CR16  0  -0.295   1.2602   3.0622   0.2874
 057  C13   C  CR56  0   0.379  -0.0979   2.7738   0.1793
 057  N11   N  NR5   0  -0.522  -1.1609   3.6198   0.0577
 057  C19   C  CH3   0  -0.531  -1.0780   5.0604   0.0089
 057  C12   C  CR15  0  -0.060  -2.3029   2.8836  -0.0055
 057  C17   C  CR16  0  -0.435   0.3118   0.3969   0.3503
 057  C14   C  CR56  0   0.103  -0.5895   1.4497   0.1964
 057  C10   C  CR5   0  -0.057  -2.0178   1.5441   0.0736
 057  C9    C  CR5   0   0.339  -2.9952   0.4792   0.0389
 057  N5    N  NR15  0  -0.733  -2.6930  -0.7577  -0.4814
 057  C8    C  CR15  0  -0.495  -4.3002   0.4804   0.4656
 057  C7    C  CR56  0   0.025  -4.8332  -0.8092   0.1805
 057  C3    C  CR16  0  -0.244  -6.0548  -1.4583   0.3473
 057  C2    C  CR16  0  -0.341  -6.1501  -2.7690  -0.0913
 057  C6    C  CR56  0   0.436  -3.7924  -1.5592  -0.4182
 057  N4    N  N     0  -0.427  -3.8639  -2.8075  -0.8439
 057  C1    C  CR16  0  -0.099  -5.0435  -3.3929  -0.6753
 057  HN22  H  HNH1  0   0.400   3.9382   0.4790  -0.5570
 057  H26   H  HCH3  0   0.242   4.5412  -2.1567   2.0028
 057  H26A  H  HCH3  0   0.234   6.2052  -2.3003   1.4523
 057  H26B  H  HCH3  0   0.226   5.6002  -0.7417   2.0162
 057  H27   H  HCH3  0   0.224   4.2514  -2.3191  -1.7671
 057  H27A  H  HCH3  0   0.233   5.3559  -3.2660  -0.7669
 057  H27B  H  HCH3  0   0.240   3.6796  -3.0648  -0.2716
 057  H24   H  HCH2  0   0.209   5.7053  -0.2700  -1.6811
 057  H24A  H  HCH2  0   0.211   6.2907   0.3467  -0.1290
 057  HO25  H  HOH1  0   0.460   7.8565  -0.9649  -1.2633
 057  H16   H  HCR6  0   0.257   3.1882   2.2075   0.5086
 057  H18   H  HCR6  0   0.275   1.6273   4.0804   0.2944
 057  H19   H  HCH3  0   0.260  -0.3866   5.3764  -0.7707
 057  H19A  H  HCH3  0   0.270  -2.0599   5.4666  -0.2161
 057  H19B  H  HCH3  0   0.260  -0.7415   5.4646   0.9633
 057  H12   H  HCR5  0   0.298  -3.2601   3.3671  -0.1269
 057  H17   H  HCR6  0   0.245  -0.0297  -0.6290   0.4053
 057  HN5   H  HNR5  0   0.412  -1.8387  -0.9991  -0.9578
 057  H8    H  HCR5  0   0.253  -4.8009   1.3027   0.9520
 057  H3    H  HCR6  0   0.260  -6.9028  -0.9588   0.7985
 057  H2    H  HCR6  0   0.262  -7.0753  -3.3198   0.0093
 057  H1    H  HCR6  0   0.253  -5.1256  -4.4172  -1.0212

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
 057  O21  C20   double    1.224  0.020  1.224
 057  C20  N22   single    1.345  0.020  1.345
 057  C20  C15   single    1.496  0.020  1.496
 057  N22  C23   single    1.466  0.020  1.466
 057  C23  C26   single    1.528  0.020  1.528
 057  C23  C27   single    1.529  0.020  1.529
 057  C23  C24   single    1.535  0.020  1.535
 057  C24  O25   single    1.402  0.020  1.402
 057  C15  C16   aromatic  1.409  0.020  1.409
 057  C15  C17   aromatic  1.386  0.020  1.386
 057  C16  C18   aromatic  1.379  0.020  1.379
 057  C18  C13   aromatic  1.393  0.020  1.393
 057  C13  N11   aromatic  1.364  0.020  1.364
 057  C13  C14   aromatic  1.413  0.020  1.413
 057  N11  C19   single    1.444  0.020  1.444
 057  N11  C12   aromatic  1.360  0.020  1.360
 057  C12  C10   aromatic  1.372  0.020  1.372
 057  C17  C14   aromatic  1.394  0.020  1.394
 057  C14  C10   aromatic  1.437  0.020  1.437
 057  C10  C9    single    1.446  0.020  1.446
 057  C9   N5    aromatic  1.375  0.020  1.375
 057  C9   C8    aromatic  1.373  0.020  1.373
 057  N5   C6    aromatic  1.362  0.020  1.362
 057  C8   C7    aromatic  1.424  0.020  1.424
 057  C7   C3    aromatic  1.393  0.020  1.393
 057  C7   C6    aromatic  1.416  0.020  1.416
 057  C3   C2    aromatic  1.385  0.020  1.385
 057  C2   C1    aromatic  1.398  0.020  1.398
 057  C6   N4    aromatic  1.321  0.020  1.321
 057  N4   C1    aromatic  1.328  0.020  1.328
 057  N22  HN22  single    0.860  0.020  1.020
 057  C26  H26   single    0.970  0.020  1.090
 057  C26  H26A  single    0.970  0.020  1.090
 057  C26  H26B  single    0.970  0.020  1.090
 057  C27  H27   single    0.970  0.020  1.090
 057  C27  H27A  single    0.970  0.020  1.090
 057  C27  H27B  single    0.970  0.020  1.090
 057  C24  H24   single    0.970  0.020  1.090
 057  C24  H24A  single    0.970  0.020  1.090
 057  O25  HO25  single    0.850  0.020  0.980
 057  C16  H16   single    0.930  0.020  1.080
 057  C18  H18   single    0.930  0.020  1.080
 057  C19  H19   single    0.970  0.020  1.090
 057  C19  H19A  single    0.970  0.020  1.090
 057  C19  H19B  single    0.970  0.020  1.090
 057  C12  H12   single    0.930  0.020  1.080
 057  C17  H17   single    0.930  0.020  1.080
 057  N5   HN5   single    0.860  0.020  1.020
 057  C8   H8    single    0.930  0.020  1.080
 057  C3   H3    single    0.930  0.020  1.080
 057  C2   H2    single    0.930  0.020  1.080
 057  C1   H1    single    0.930  0.020  1.080

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
 057  C15   C20  N22   115.26  3.000
 057  C15   C20  O21   120.68  3.000
 057  N22   C20  O21   124.06  3.000
 057  HN22  N22  C23   116.22  3.000
 057  HN22  N22  C20   116.48  3.000
 057  C23   N22  C20   126.53  3.000
 057  C24   C23  C27   110.07  3.000
 057  C24   C23  C26   109.78  3.000
 057  C27   C23  C26   111.00  3.000
 057  C24   C23  N22   103.96  3.000
 057  C27   C23  N22   111.01  3.000
 057  C26   C23  N22   110.80  3.000
 057  H26B  C26  H26A  108.01  3.000
 057  H26B  C26  H26   108.42  3.000
 057  H26A  C26  H26   107.76  3.000
 057  H26B  C26  C23   110.76  3.000
 057  H26A  C26  C23   110.24  3.000
 057  H26   C26  C23   111.53  3.000
 057  H27B  C27  H27A  107.79  3.000
 057  H27B  C27  H27   108.25  3.000
 057  H27A  C27  H27   108.10  3.000
 057  H27B  C27  C23   111.10  3.000
 057  H27A  C27  C23   110.59  3.000
 057  H27   C27  C23   110.89  3.000
 057  H24A  C24  H24   107.15  3.000
 057  H24A  C24  O25   111.61  3.000
 057  H24   C24  O25   111.35  3.000
 057  H24A  C24  C23   108.64  3.000
 057  H24   C24  C23   108.54  3.000
 057  O25   C24  C23   109.46  3.000
 057  HO25  O25  C24   108.16  3.000
 057  C17   C15  C16   120.40  3.000
 057  C17   C15  C20   117.58  3.000
 057  C16   C15  C20   122.00  3.000
 057  H16   C16  C18   118.46  3.000
 057  H16   C16  C15   120.04  3.000
 057  C18   C16  C15   121.46  3.000
 057  H18   C18  C13   121.75  3.000
 057  H18   C18  C16   120.68  3.000
 057  C13   C18  C16   117.57  3.000
 057  C14   C13  N11   108.13  3.000
 057  C14   C13  C18   122.19  3.000
 057  N11   C13  C18   129.68  3.000
 057  C12   N11  C19   125.92  3.000
 057  C12   N11  C13   108.83  3.000
 057  C19   N11  C13   125.25  3.000
 057  H19B  C19  H19A  108.78  3.000
 057  H19B  C19  H19   108.86  3.000
 057  H19A  C19  H19   108.49  3.000
 057  H19B  C19  N11   110.99  3.000
 057  H19A  C19  N11   109.16  3.000
 057  H19   C19  N11   110.50  3.000
 057  H12   C12  C10   128.93  3.000
 057  H12   C12  N11   120.49  3.000
 057  C10   C12  N11   110.57  3.000
 057  H17   C17  C14   121.14  3.000
 057  H17   C17  C15   119.47  3.000
 057  C14   C17  C15   119.39  3.000
 057  C10   C14  C17   134.56  3.000
 057  C10   C14  C13   106.46  3.000
 057  C17   C14  C13   118.95  3.000
 057  C9    C10  C14   128.73  3.000
 057  C9    C10  C12   125.26  3.000
 057  C14   C10  C12   106.01  3.000
 057  C8    C9   N5    109.10  3.000
 057  C8    C9   C10   129.37  3.000
 057  N5    C9   C10   121.53  3.000
 057  HN5   N5   C6    124.43  3.000
 057  HN5   N5   C9    125.49  3.000
 057  C6    N5   C9    109.53  3.000
 057  H8    C8   C7    127.36  3.000
 057  H8    C8   C9    125.59  3.000
 057  C7    C8   C9    107.02  3.000
 057  C6    C7   C3    116.64  3.000
 057  C6    C7   C8    106.81  3.000
 057  C3    C7   C8    136.55  3.000
 057  H3    C3   C2    120.97  3.000
 057  H3    C3   C7    121.44  3.000
 057  C2    C3   C7    117.59  3.000
 057  H2    C2   C1    119.25  3.000
 057  H2    C2   C3    120.75  3.000
 057  C1    C2   C3    120.00  3.000
 057  N4    C6   C7    126.67  3.000
 057  N4    C6   N5    125.80  3.000
 057  C7    C6   N5    107.54  3.000
 057  C1    N4   C6    115.09  3.000
 057  H1    C1   N4    116.32  3.000
 057  H1    C1   C2    119.66  3.000
 057  N4    C1   C2    124.02  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
 057  CONST_01  C13   C18  C16  C15     0.00   0.0  0
 057  CONST_02  C13   C14  C17  C15     0.00   0.0  0
 057  CONST_03  C10   C14  C17  C15   180.00   0.0  0
 057  CONST_04  C14   C17  C15  C16     0.00   0.0  0
 057  CONST_05  N11   C13  C18  C16   180.00   0.0  0
 057  CONST_06  C14   C13  C18  C16     0.00   0.0  0
 057  CONST_07  C17   C15  C16  C18     0.00   0.0  0
 057  CONST_08  C12   N11  C13  C18   180.00   0.0  0
 057  CONST_09  C17   C14  C13  C18     0.00   0.0  0
 057  CONST_10  C10   C14  C13  C18   180.00   0.0  0
 057  CONST_11  C10   C12  N11  C13     0.00   0.0  0
 057  CONST_12  C12   C10  C14  C13     0.00   0.0  0
 057  CONST_13  C9    C10  C14  C13   180.00   0.0  0
 057  CONST_14  C17   C14  C13  N11   180.00   0.0  0
 057  CONST_15  C10   C14  C13  N11     0.00   0.0  0
 057  CONST_16  C14   C10  C12  N11     0.00   0.0  0
 057  CONST_17  C9    C10  C12  N11   180.00   0.0  0
 057  CONST_18  C14   C13  N11  C12     0.00   0.0  0
 057  CONST_19  C17   C14  C10  C12   180.00   0.0  0
 057  CONST_22  C9    C10  C14  C17     0.00   0.0  0
 057  CONST_25  C6    N5   C9   C10   180.00   0.0  0
 057  CONST_26  C7    C8   C9   C10   180.00   0.0  0
 057  CONST_27  C7    C6   N5   C9      0.00   0.0  0
 057  CONST_28  N4    C6   N5   C9    180.00   0.0  0
 057  CONST_29  C3    C7   C8   C9    180.00   0.0  0
 057  CONST_30  C6    C7   C8   C9      0.00   0.0  0
 057  CONST_31  C7    C8   C9   N5      0.00   0.0  0
 057  CONST_32  C8    C7   C6   N5      0.00   0.0  0
 057  CONST_33  C3    C7   C6   N5    180.00   0.0  0
 057  CONST_34  C1    N4   C6   N5    180.00   0.0  0
 057  CONST_35  C6    N5   C9   C8      0.00   0.0  0
 057  CONST_36  C2    C3   C7   C8    180.00   0.0  0
 057  CONST_37  N4    C6   C7   C8    180.00   0.0  0
 057  CONST_38  C1    C2   C3   C7      0.00   0.0  0
 057  CONST_39  C1    N4   C6   C7      0.00   0.0  0
 057  CONST_40  N4    C6   C7   C3      0.00   0.0  0
 057  CONST_41  N4    C1   C2   C3      0.00   0.0  0
 057  CONST_42  C6    C7   C3   C2      0.00   0.0  0
 057  CONST_43  C6    N4   C1   C2      0.00   0.0  0
 057  CONST_44  C18   C16  C15  C20   180.00   0.0  0
 057  CONST_45  C14   C17  C15  C20   180.00   0.0  0
 057  CONST_46  C19   N11  C13  C18     0.00   0.0  0
 057  CONST_47  C14   C13  N11  C19   180.00   0.0  0
 057  CONST_48  C10   C12  N11  C19   180.00   0.0  0
 057  CONST_49  H18   C18  C16  C15   180.00   0.0  0
 057  CONST_50  H17   C17  C15  C16   180.00   0.0  0
 057  CONST_51  H16   C16  C18  C13   180.00   0.0  0
 057  CONST_52  H12   C12  N11  C13   180.00   0.0  0
 057  CONST_53  HN5   N5   C9   C10     0.00   0.0  0
 057  CONST_54  H8    C8   C9   C10     0.00   0.0  0
 057  CONST_55  H3    C3   C7   C8      0.00   0.0  0
 057  CONST_56  H2    C2   C3   C7    180.00   0.0  0
 057  CONST_57  H1    C1   C2   C3    180.00   0.0  0
 057  CONST_58  C15   C20  N22  C23   180.00   0.0  0
 057  CONST_59  HN22  N22  C20  C15     0.00   0.0  0
 057  CONST_60  C23   N22  C20  O21     0.00   0.0  0
 057  Var_01    C16   C15  C20  O21   148.15  30.0  2
 057  Var_02    H19   C19  N11  C13    53.68  30.0  2
 057  Var_03    C26   C23  N22  C20   -60.50  30.0  3
 057  Var_04    O25   C24  C23  N22  -178.95  30.0  3
 057  Var_05    H26   C26  C23  N22    65.32  30.0  3
 057  Var_06    H27   C27  C23  N22    57.96  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
 057  plan-1  C20   0.020
 057  plan-1  C15   0.020
 057  plan-1  C16   0.020
 057  plan-1  C18   0.020
 057  plan-1  C13   0.020
 057  plan-1  N11   0.020
 057  plan-1  C19   0.020
 057  plan-1  C12   0.020
 057  plan-1  C17   0.020
 057  plan-1  C14   0.020
 057  plan-1  C10   0.020
 057  plan-1  C9    0.020
 057  plan-1  H16   0.020
 057  plan-1  H18   0.020
 057  plan-1  H12   0.020
 057  plan-1  H17   0.020
 057  plan-2  C10   0.020
 057  plan-2  C9    0.020
 057  plan-2  N5    0.020
 057  plan-2  C8    0.020
 057  plan-2  C7    0.020
 057  plan-2  C3    0.020
 057  plan-2  C2    0.020
 057  plan-2  C6    0.020
 057  plan-2  N4    0.020
 057  plan-2  C1    0.020
 057  plan-2  HN5   0.020
 057  plan-2  H8    0.020
 057  plan-2  H3    0.020
 057  plan-2  H2    0.020
 057  plan-2  H1    0.020
 057  plan-3  O21   0.020
 057  plan-3  C20   0.020
 057  plan-3  N22   0.020
 057  plan-3  C23   0.020
 057  plan-3  C15   0.020
 057  plan-3  HN22  0.020

