# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:13:20 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23
#
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
 RQT  RQT  ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide  ligand  35  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQT
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
 RQT  C7   C  CR16  0  -0.341  -41.7637  -12.9986  -49.3176
 RQT  C9   C  CR56  0   0.472  -40.3266  -15.0889  -48.4862
 RQT  N1   N  N     0  -0.425  -40.1216  -14.7064  -49.7357
 RQT  C2   C  CR16  0  -0.446  -41.1757  -15.2387  -43.8616
 RQT  N2   N  NR15  0  -0.664  -39.6861  -16.1085  -47.8524
 RQT  C10  C  CR15  0  -0.040  -40.1438  -16.1996  -46.5723
 RQT  C4   C  CR5   0  -0.053  -41.0992  -15.2443  -46.3363
 RQT  C6   C  CR16  0  -0.258  -41.9638  -13.4154  -48.0131
 RQT  O    O  O     0  -0.466  -42.5262  -14.8028  -39.8021
 RQT  C    C  C     0   0.516  -41.4262  -15.1627  -40.1824
 RQT  C14  C  CH2   0  -0.573  -40.2855  -15.4523  -39.2310
 RQT  C15  C  CH3   0  -0.664  -39.2621  -14.3161  -39.2095
 RQT  C1   C  CR6   0   0.411  -41.8394  -15.0723  -42.6449
 RQT  C13  C  CR16  0  -0.336  -43.1783  -14.6774  -42.6468
 RQT  C12  C  CR16  0  -0.228  -43.8154  -14.4689  -43.8626
 RQT  C11  C  CR16  0  -0.356  -43.1600  -14.6461  -45.0690
 RQT  C3   C  CR6   0   0.096  -41.8184  -15.0370  -45.0798
 RQT  C5   C  CR56  0  -0.013  -41.2317  -14.5129  -47.5644
 RQT  C8   C  CR16  0  -0.090  -40.8470  -13.6714  -50.1329
 RQT  H1   H  HCR6  0   0.265  -42.3069  -12.1536  -49.7173
 RQT  H2   H  HCR6  0   0.261  -40.1261  -15.5125  -43.8553
 RQT  H3   H  HNR5  0   0.414  -38.9913  -16.7087  -48.2669
 RQT  H4   H  HCR5  0   0.295  -39.7650  -16.9642  -45.9126
 RQT  H5   H  HCR6  0   0.261  -42.6625  -12.8954  -47.3711
 RQT  H6   H  HCH2  0   0.266  -40.7076  -15.5934  -38.2367
 RQT  H7   H  HCH2  0   0.262  -39.7946  -16.3870  -39.5120
 RQT  H8   H  HCH3  0   0.247  -38.4848  -14.5274  -38.4767
 RQT  H9   H  HCH3  0   0.230  -38.7757  -14.1880  -40.1767
 RQT  H10  H  HCH3  0   0.237  -39.7280  -13.3688  -38.9383
 RQT  H11  H  HNH1  0   0.415  -40.1446  -15.6245  -41.6668
 RQT  H12  H  HCR6  0   0.278  -43.7199  -14.5323  -41.7274
 RQT  H13  H  HCR6  0   0.258  -44.8557  -14.1698  -43.8611
 RQT  H14  H  HCR6  0   0.249  -43.6976  -14.5050  -45.9976
 RQT  H15  H  HCR6  0   0.257  -40.6971  -13.3435  -51.1552
 RQT  N    N  NH1   0  -0.738  -41.0884  -15.3131  -41.4914

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
 RQT  C8   N1   aromatic  1.325  0.020  1.325
 RQT  C8   C7   aromatic  1.399  0.020  1.399
 RQT  N1   C9   aromatic  1.323  0.020  1.323
 RQT  C7   C6   aromatic  1.384  0.020  1.384
 RQT  C9   N2   aromatic  1.361  0.020  1.361
 RQT  C9   C5   aromatic  1.414  0.020  1.414
 RQT  C6   C5   aromatic  1.393  0.020  1.393
 RQT  N2   C10  aromatic  1.363  0.020  1.363
 RQT  C5   C4   aromatic  1.436  0.020  1.436
 RQT  C10  C4   aromatic  1.372  0.020  1.372
 RQT  C4   C3   single    1.462  0.020  1.462
 RQT  C3   C11  aromatic  1.397  0.020  1.397
 RQT  C3   C2   aromatic  1.392  0.020  1.392
 RQT  C11  C12  aromatic  1.384  0.020  1.384
 RQT  C2   C1   aromatic  1.396  0.020  1.396
 RQT  C12  C13  aromatic  1.388  0.020  1.388
 RQT  C1   C13  aromatic  1.396  0.020  1.396
 RQT  C1   N    single    1.397  0.020  1.397
 RQT  N    C    single    1.360  0.020  1.360
 RQT  C    O    double    1.218  0.020  1.218
 RQT  C    C14  single    1.513  0.020  1.513
 RQT  C14  C15  single    1.529  0.020  1.529
 RQT  C7   H1   single    0.930  0.020  1.080
 RQT  C2   H2   single    0.930  0.020  1.080
 RQT  N2   H3   single    0.860  0.020  1.020
 RQT  C10  H4   single    0.930  0.020  1.080
 RQT  C6   H5   single    0.930  0.020  1.080
 RQT  C14  H6   single    0.970  0.020  1.090
 RQT  C14  H7   single    0.970  0.020  1.090
 RQT  C15  H8   single    0.970  0.020  1.090
 RQT  C15  H9   single    0.970  0.020  1.090
 RQT  C15  H10  single    0.970  0.020  1.090
 RQT  N    H11  single    0.860  0.020  1.020
 RQT  C13  H12  single    0.930  0.020  1.080
 RQT  C12  H13  single    0.930  0.020  1.080
 RQT  C11  H14  single    0.930  0.020  1.080
 RQT  C8   H15  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
 RQT  H1   C7   C8   119.32  3.000
 RQT  H1   C7   C6   120.74  3.000
 RQT  C8   C7   C6   119.95  3.000
 RQT  C5   C9   N2   107.63  3.000
 RQT  C5   C9   N1   126.66  3.000
 RQT  N2   C9   N1   125.71  3.000
 RQT  C8   N1   C9   115.10  3.000
 RQT  H2   C2   C3   119.23  3.000
 RQT  H2   C2   C1   119.02  3.000
 RQT  C3   C2   C1   121.74  3.000
 RQT  H3   N2   C10  125.34  3.000
 RQT  H3   N2   C9   125.42  3.000
 RQT  C10  N2   C9   109.24  3.000
 RQT  H4   C10  C4   129.28  3.000
 RQT  H4   C10  N2   120.27  3.000
 RQT  C4   C10  N2   110.44  3.000
 RQT  C5   C4   C3   128.13  3.000
 RQT  C3   C4   C10  126.09  3.000
 RQT  C5   C4   C10  105.78  3.000
 RQT  H5   C6   C5   121.78  3.000
 RQT  H5   C6   C7   120.53  3.000
 RQT  C5   C6   C7   117.69  3.000
 RQT  N    C    C14  113.37  3.000
 RQT  C14  C    O    122.74  3.000
 RQT  N    C    O    123.87  3.000
 RQT  H7   C14  H6   107.34  3.000
 RQT  H7   C14  C15  109.79  3.000
 RQT  H6   C14  C15  110.05  3.000
 RQT  H7   C14  C    109.91  3.000
 RQT  H6   C14  C    107.85  3.000
 RQT  C15  C14  C    111.78  3.000
 RQT  H10  C15  H9   108.02  3.000
 RQT  H10  C15  H8   107.84  3.000
 RQT  H9   C15  H8   107.54  3.000
 RQT  H10  C15  C14  111.29  3.000
 RQT  H9   C15  C14  111.93  3.000
 RQT  H8   C15  C14  110.05  3.000
 RQT  C13  C1   N    124.43  3.000
 RQT  N    C1   C2   116.33  3.000
 RQT  C13  C1   C2   119.24  3.000
 RQT  H12  C13  C12  119.78  3.000
 RQT  H12  C13  C1   121.28  3.000
 RQT  C12  C13  C1   118.94  3.000
 RQT  H13  C12  C11  119.44  3.000
 RQT  H13  C12  C13  118.77  3.000
 RQT  C11  C12  C13  121.78  3.000
 RQT  H14  C11  C3   120.45  3.000
 RQT  H14  C11  C12  119.73  3.000
 RQT  C3   C11  C12  119.81  3.000
 RQT  C11  C3   C4   121.22  3.000
 RQT  C11  C3   C2   118.49  3.000
 RQT  C4   C3   C2   120.28  3.000
 RQT  C6   C5   C4   136.48  3.000
 RQT  C4   C5   C9   106.92  3.000
 RQT  C6   C5   C9   116.56  3.000
 RQT  H15  C8   N1   116.32  3.000
 RQT  H15  C8   C7   119.65  3.000
 RQT  N1   C8   C7   124.03  3.000
 RQT  H11  N    C1   114.35  3.000
 RQT  H11  N    C    115.70  3.000
 RQT  C1   N    C    129.93  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
 RQT  CONST_01  C9   N1   C8   C7      0.00   0.0  0
 RQT  CONST_02  C9   C5   C6   C7      0.00   0.0  0
 RQT  CONST_03  C4   C5   C6   C7    180.00   0.0  0
 RQT  CONST_04  C4   C10  N2   C9      0.00   0.0  0
 RQT  CONST_05  C10  C4   C5   C9      0.00   0.0  0
 RQT  CONST_06  C3   C4   C5   C9    180.00   0.0  0
 RQT  CONST_07  C6   C7   C8   N1      0.00   0.0  0
 RQT  CONST_08  C10  N2   C9   N1    180.00   0.0  0
 RQT  CONST_09  C6   C5   C9   N1      0.00   0.0  0
 RQT  CONST_10  C4   C5   C9   N1    180.00   0.0  0
 RQT  CONST_13  C12  C11  C3   C2      0.00   0.0  0
 RQT  CONST_14  C12  C13  C1   C2      0.00   0.0  0
 RQT  CONST_15  C8   N1   C9   N2    180.00   0.0  0
 RQT  CONST_16  C6   C5   C9   N2    180.00   0.0  0
 RQT  CONST_17  C4   C5   C9   N2      0.00   0.0  0
 RQT  CONST_18  C5   C4   C10  N2      0.00   0.0  0
 RQT  CONST_19  C3   C4   C10  N2    180.00   0.0  0
 RQT  CONST_20  C5   C9   N2   C10     0.00   0.0  0
 RQT  CONST_21  C6   C5   C4   C10   180.00   0.0  0
 RQT  CONST_23  C12  C11  C3   C4    180.00   0.0  0
 RQT  CONST_24  C1   C2   C3   C4    180.00   0.0  0
 RQT  CONST_25  C3   C4   C5   C6      0.00   0.0  0
 RQT  CONST_26  C11  C3   C2   C1      0.00   0.0  0
 RQT  CONST_27  C11  C12  C13  C1      0.00   0.0  0
 RQT  CONST_28  C3   C11  C12  C13     0.00   0.0  0
 RQT  CONST_29  C3   C2   C1   C13     0.00   0.0  0
 RQT  CONST_31  C8   N1   C9   C5      0.00   0.0  0
 RQT  CONST_32  C8   C7   C6   C5      0.00   0.0  0
 RQT  CONST_33  C3   C2   C1   N     180.00   0.0  0
 RQT  CONST_34  C12  C13  C1   N     180.00   0.0  0
 RQT  CONST_35  H15  C8   N1   C9    180.00   0.0  0
 RQT  CONST_36  H4   C10  N2   C9    180.00   0.0  0
 RQT  CONST_37  H5   C6   C5   C9    180.00   0.0  0
 RQT  CONST_38  H1   C7   C8   N1    180.00   0.0  0
 RQT  CONST_39  H3   N2   C9   N1      0.00   0.0  0
 RQT  CONST_40  H14  C11  C3   C2    180.00   0.0  0
 RQT  CONST_41  H12  C13  C1   C2    180.00   0.0  0
 RQT  CONST_42  H2   C2   C3   C4      0.00   0.0  0
 RQT  CONST_43  H13  C12  C13  C1    180.00   0.0  0
 RQT  CONST_44  C    N    C1   C2    180.00   0.0  0
 RQT  CONST_45  C13  C1   N    C       0.00   0.0  0
 RQT  CONST_46  H11  N    C1   C2      0.00   0.0  0
 RQT  CONST_47  C1   N    C    O       0.00   0.0  0
 RQT  CONST_48  C1   N    C    C14   180.00   0.0  0
 RQT  Var_01    C15  C14  C    O    -103.31  30.0  3
 RQT  Var_02    H8   C15  C14  C     176.84  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
 RQT  plan-1  C2   0.020
 RQT  plan-1  C4   0.020
 RQT  plan-1  C1   0.020
 RQT  plan-1  C13  0.020
 RQT  plan-1  C12  0.020
 RQT  plan-1  C11  0.020
 RQT  plan-1  C3   0.020
 RQT  plan-1  H2   0.020
 RQT  plan-1  H12  0.020
 RQT  plan-1  H13  0.020
 RQT  plan-1  H14  0.020
 RQT  plan-1  N    0.020
 RQT  plan-2  C7   0.020
 RQT  plan-2  C9   0.020
 RQT  plan-2  N1   0.020
 RQT  plan-2  N2   0.020
 RQT  plan-2  C10  0.020
 RQT  plan-2  C4   0.020
 RQT  plan-2  C6   0.020
 RQT  plan-2  C3   0.020
 RQT  plan-2  C5   0.020
 RQT  plan-2  C8   0.020
 RQT  plan-2  H1   0.020
 RQT  plan-2  H3   0.020
 RQT  plan-2  H4   0.020
 RQT  plan-2  H5   0.020
 RQT  plan-2  H15  0.020
 RQT  plan-3  O    0.020
 RQT  plan-3  C    0.020
 RQT  plan-3  C14  0.020
 RQT  plan-3  C1   0.020
 RQT  plan-3  H11  0.020
 RQT  plan-3  N    0.020

