# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:45:58 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)=O
#
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
 RQZ  RQZ  3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide  ligand  39  23  .  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_RQZ
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
 RQZ  C7   C  CR16  0  -0.447  -70.1316   4.0342  -48.9691
 RQZ  C9   C  C     0   0.520  -67.5456   1.4128  -49.0611
 RQZ  N1   N  N     0  -0.419  -73.5446   8.9620  -48.8694
 RQZ  C2   C  CR16  0  -0.097  -73.5213   9.3920  -47.6202
 RQZ  N2   N  NH1   0  -0.739  -68.4909   2.3553  -49.3221
 RQZ  C10  C  CH2   0  -0.568  -66.6713   1.0720  -50.2499
 RQZ  C4   C  CR56  0   0.017  -72.3321   6.9831  -48.1033
 RQZ  N3   N  NR15  0  -0.663  -72.8592   7.1579  -50.2714
 RQZ  C6   C  CR6   0   0.095  -71.1072   4.6856  -48.2192
 RQZ  O1   O  O     0  -0.485  -72.0344   8.8520  -44.3679
 RQZ  N    N  NH2   0  -0.817  -73.8100  10.1507  -44.8496
 RQZ  C1   C  CR6   0  -0.144  -72.9198   8.6979  -46.5568
 RQZ  C16  C  CR16  0  -0.285  -72.2965   7.4818  -46.8090
 RQZ  C5   C  CR5   0  -0.042  -71.8354   5.8204  -48.7848
 RQZ  C15  C  CR15  0  -0.037  -72.1861   5.9834  -50.0992
 RQZ  C3   C  CR56  0   0.491  -72.9660   7.7911  -49.0771
 RQZ  C14  C  CR16  0  -0.358  -71.3734   4.2260  -46.9276
 RQZ  C13  C  CR16  0  -0.229  -70.6699   3.1453  -46.4238
 RQZ  C12  C  CR16  0  -0.332  -69.7030   2.4890  -47.1729
 RQZ  C8   C  CR6   0   0.410  -69.4326   2.9355  -48.4676
 RQZ  O    O  O     0  -0.467  -67.4118   0.8749  -47.9763
 RQZ  C11  C  CH3   0  -0.678  -65.9986   2.2763  -50.9056
 RQZ  H1   H  HCR6  0   0.261  -69.8972   4.4001  -49.9629
 RQZ  H2   H  HCR6  0   0.260  -73.9815  10.3599  -47.4546
 RQZ  H3   H  HNH1  0   0.414  -68.4988   2.7241  -50.2611
 RQZ  H4   H  HCH2  0   0.271  -67.2845   0.5449  -50.9863
 RQZ  H5   H  HCH2  0   0.264  -65.9157   0.3682  -49.9029
 RQZ  H6   H  HNR5  0   0.418  -73.2324   7.4925  -51.1454
 RQZ  H7   H  HNH2  0   0.406  -73.8339  10.5310  -43.9173
 RQZ  H8   H  HNH2  0   0.412  -74.5994  10.3486  -45.4388
 RQZ  H9   H  HCR6  0   0.265  -71.8042   6.9492  -46.0059
 RQZ  H10  H  HCR5  0   0.299  -72.0170   5.3264  -50.9376
 RQZ  H11  H  HCR6  0   0.250  -72.1443   4.6894  -46.3267
 RQZ  H12  H  HCR6  0   0.259  -70.8823   2.7926  -45.4228
 RQZ  H13  H  HCR6  0   0.278  -69.1795   1.6479  -46.7507
 RQZ  H14  H  HCH3  0   0.251  -65.2985   1.9372  -51.6676
 RQZ  H15  H  HCH3  0   0.228  -66.7101   2.9373  -51.4017
 RQZ  H16  H  HCH3  0   0.240  -65.4414   2.8671  -50.1788
 RQZ  C    C  C     0   0.496  -72.8807   9.2351  -45.1653

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
 RQZ  C11  C10  single    1.527  0.020  1.527
 RQZ  N3   C15  aromatic  1.365  0.020  1.365
 RQZ  N3   C3   aromatic  1.356  0.020  1.356
 RQZ  C15  C5   aromatic  1.370  0.020  1.370
 RQZ  C10  C9   single    1.514  0.020  1.514
 RQZ  N2   C9   single    1.360  0.020  1.360
 RQZ  N2   C8   single    1.398  0.020  1.398
 RQZ  C7   C8   aromatic  1.395  0.020  1.395
 RQZ  C7   C6   aromatic  1.392  0.020  1.392
 RQZ  C3   N1   aromatic  1.322  0.020  1.322
 RQZ  C3   C4   aromatic  1.415  0.020  1.415
 RQZ  C9   O    double    1.218  0.020  1.218
 RQZ  C5   C6   single    1.462  0.020  1.462
 RQZ  C5   C4   aromatic  1.436  0.020  1.436
 RQZ  N1   C2   aromatic  1.321  0.020  1.321
 RQZ  C8   C12  aromatic  1.396  0.020  1.396
 RQZ  C6   C14  aromatic  1.397  0.020  1.397
 RQZ  C4   C16  aromatic  1.388  0.020  1.388
 RQZ  C2   C1   aromatic  1.405  0.020  1.405
 RQZ  C12  C13  aromatic  1.388  0.020  1.388
 RQZ  C14  C13  aromatic  1.384  0.020  1.384
 RQZ  C16  C1   aromatic  1.390  0.020  1.390
 RQZ  C1   C    single    1.492  0.020  1.492
 RQZ  C    N    single    1.342  0.020  1.342
 RQZ  C    O1   double    1.224  0.020  1.224
 RQZ  C7   H1   single    0.930  0.020  1.080
 RQZ  C2   H2   single    0.930  0.020  1.080
 RQZ  N2   H3   single    0.860  0.020  1.020
 RQZ  C10  H4   single    0.970  0.020  1.090
 RQZ  C10  H5   single    0.970  0.020  1.090
 RQZ  N3   H6   single    0.860  0.020  1.020
 RQZ  N    H7   single    0.860  0.020  1.020
 RQZ  N    H8   single    0.860  0.020  1.020
 RQZ  C16  H9   single    0.930  0.020  1.080
 RQZ  C15  H10  single    0.930  0.020  1.080
 RQZ  C14  H11  single    0.930  0.020  1.080
 RQZ  C13  H12  single    0.930  0.020  1.080
 RQZ  C12  H13  single    0.930  0.020  1.080
 RQZ  C11  H14  single    0.970  0.020  1.090
 RQZ  C11  H15  single    0.970  0.020  1.090
 RQZ  C11  H16  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
 RQZ  H1   C7   C8   119.12  3.000
 RQZ  H1   C7   C6   119.15  3.000
 RQZ  C8   C7   C6   121.72  3.000
 RQZ  O    C9   C10  122.42  3.000
 RQZ  O    C9   N2   123.59  3.000
 RQZ  C10  C9   N2   113.99  3.000
 RQZ  C3   N1   C2   115.40  3.000
 RQZ  H2   C2   C1   120.46  3.000
 RQZ  H2   C2   N1   115.30  3.000
 RQZ  C1   C2   N1   124.22  3.000
 RQZ  H3   N2   C8   114.33  3.000
 RQZ  H3   N2   C9   115.94  3.000
 RQZ  C8   N2   C9   129.69  3.000
 RQZ  H5   C10  H4   106.98  3.000
 RQZ  H5   C10  C11  109.92  3.000
 RQZ  H4   C10  C11  109.74  3.000
 RQZ  H5   C10  C9   107.21  3.000
 RQZ  H4   C10  C9   108.26  3.000
 RQZ  C11  C10  C9   114.44  3.000
 RQZ  C3   C4   C5   106.90  3.000
 RQZ  C5   C4   C16  136.44  3.000
 RQZ  C3   C4   C16  116.63  3.000
 RQZ  H6   N3   C3   125.43  3.000
 RQZ  H6   N3   C15  125.31  3.000
 RQZ  C3   N3   C15  109.25  3.000
 RQZ  C14  C6   C5   121.21  3.000
 RQZ  C14  C6   C7   118.54  3.000
 RQZ  C5   C6   C7   120.25  3.000
 RQZ  H8   N    H7   116.73  3.000
 RQZ  H8   N    C    122.71  3.000
 RQZ  H7   N    C    119.46  3.000
 RQZ  C16  C1   C    118.20  3.000
 RQZ  C    C1   C2   122.63  3.000
 RQZ  C16  C1   C2   119.14  3.000
 RQZ  H9   C16  C1   120.00  3.000
 RQZ  H9   C16  C4   121.81  3.000
 RQZ  C1   C16  C4   118.18  3.000
 RQZ  C15  C5   C6   126.22  3.000
 RQZ  C6   C5   C4   128.10  3.000
 RQZ  C15  C5   C4   105.69  3.000
 RQZ  H10  C15  C5   129.28  3.000
 RQZ  H10  C15  N3   120.24  3.000
 RQZ  C5   C15  N3   110.46  3.000
 RQZ  N3   C3   C4   107.71  3.000
 RQZ  C4   C3   N1   126.40  3.000
 RQZ  N3   C3   N1   125.89  3.000
 RQZ  H11  C14  C13  119.63  3.000
 RQZ  H11  C14  C6   120.57  3.000
 RQZ  C13  C14  C6   119.77  3.000
 RQZ  H12  C13  C12  118.80  3.000
 RQZ  H12  C13  C14  119.42  3.000
 RQZ  C12  C13  C14  121.78  3.000
 RQZ  H13  C12  C8   121.29  3.000
 RQZ  H13  C12  C13  119.75  3.000
 RQZ  C8   C12  C13  118.96  3.000
 RQZ  C12  C8   N2   124.39  3.000
 RQZ  C12  C8   C7   119.22  3.000
 RQZ  N2   C8   C7   116.40  3.000
 RQZ  H16  C11  H15  107.96  3.000
 RQZ  H16  C11  H14  107.86  3.000
 RQZ  H15  C11  H14  106.85  3.000
 RQZ  H16  C11  C10  111.49  3.000
 RQZ  H15  C11  C10  112.70  3.000
 RQZ  H14  C11  C10  109.75  3.000
 RQZ  C1   C    N    116.54  3.000
 RQZ  N    C    O1   122.61  3.000
 RQZ  C1   C    O1   120.85  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
 RQZ  CONST_01  C13  C12  C8   C7     0.00   0.0  0
 RQZ  CONST_04  C13  C14  C6   C7     0.00   0.0  0
 RQZ  CONST_05  C15  N3   C3   N1   180.00   0.0  0
 RQZ  CONST_06  C5   C4   C3   N1   180.00   0.0  0
 RQZ  CONST_07  C16  C4   C3   N1     0.00   0.0  0
 RQZ  CONST_08  C16  C1   C2   N1     0.00   0.0  0
 RQZ  CONST_09  N3   C3   N1   C2   180.00   0.0  0
 RQZ  CONST_10  C4   C3   N1   C2     0.00   0.0  0
 RQZ  CONST_11  C4   C16  C1   C2     0.00   0.0  0
 RQZ  CONST_12  C15  N3   C3   C4     0.00   0.0  0
 RQZ  CONST_13  N3   C15  C5   C4     0.00   0.0  0
 RQZ  CONST_15  C6   C5   C15  N3   180.00   0.0  0
 RQZ  CONST_16  C5   C4   C3   N3     0.00   0.0  0
 RQZ  CONST_17  C16  C4   C3   N3   180.00   0.0  0
 RQZ  CONST_18  C12  C8   C7   C6     0.00   0.0  0
 RQZ  CONST_19  C3   C4   C5   C6   180.00   0.0  0
 RQZ  CONST_20  C16  C4   C5   C6     0.00   0.0  0
 RQZ  CONST_21  C12  C13  C14  C6     0.00   0.0  0
 RQZ  CONST_22  C3   N1   C2   C1     0.00   0.0  0
 RQZ  CONST_23  C3   C4   C16  C1     0.00   0.0  0
 RQZ  CONST_24  C5   C4   C16  C1   180.00   0.0  0
 RQZ  CONST_25  C15  C5   C4   C16  180.00   0.0  0
 RQZ  CONST_26  C3   N3   C15  C5     0.00   0.0  0
 RQZ  CONST_27  C8   C7   C6   C5   180.00   0.0  0
 RQZ  CONST_28  C13  C14  C6   C5   180.00   0.0  0
 RQZ  CONST_30  C3   C4   C5   C15    0.00   0.0  0
 RQZ  CONST_31  C8   C7   C6   C14    0.00   0.0  0
 RQZ  CONST_32  C8   C12  C13  C14    0.00   0.0  0
 RQZ  CONST_33  C    C1   C2   N1   180.00   0.0  0
 RQZ  CONST_34  C6   C7   C8   N2   180.00   0.0  0
 RQZ  CONST_35  C13  C12  C8   N2   180.00   0.0  0
 RQZ  CONST_36  C    C1   C16  C4   180.00   0.0  0
 RQZ  CONST_37  H13  C12  C8   C7   180.00   0.0  0
 RQZ  CONST_38  H11  C14  C6   C7   180.00   0.0  0
 RQZ  CONST_39  H6   N3   C3   N1     0.00   0.0  0
 RQZ  CONST_40  H9   C16  C1   C2   180.00   0.0  0
 RQZ  CONST_41  H10  C15  C5   C4   180.00   0.0  0
 RQZ  CONST_42  H12  C13  C14  C6   180.00   0.0  0
 RQZ  CONST_43  H2   C2   C1   C16  180.00   0.0  0
 RQZ  CONST_44  H1   C7   C6   C5     0.00   0.0  0
 RQZ  CONST_45  C9   N2   C8   C7   180.00   0.0  0
 RQZ  CONST_46  C12  C8   N2   C9     0.00   0.0  0
 RQZ  CONST_47  H3   N2   C8   C7     0.00   0.0  0
 RQZ  CONST_48  C8   N2   C9   C10  180.00   0.0  0
 RQZ  CONST_49  O    C9   N2   C8     0.00   0.0  0
 RQZ  CONST_50  H7   N    C    C1   180.00   0.0  0
 RQZ  CONST_51  H8   N    C    C1     0.00   0.0  0
 RQZ  Var_01    N    C    C1   C2    22.48  30.0  2
 RQZ  Var_02    C11  C10  C9   N2    53.83  30.0  2
 RQZ  Var_03    H14  C11  C10  C9   173.12  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
 RQZ  plan-1  C7   0.020
 RQZ  plan-1  N2   0.020
 RQZ  plan-1  C6   0.020
 RQZ  plan-1  C5   0.020
 RQZ  plan-1  C14  0.020
 RQZ  plan-1  C13  0.020
 RQZ  plan-1  C12  0.020
 RQZ  plan-1  C8   0.020
 RQZ  plan-1  H1   0.020
 RQZ  plan-1  H11  0.020
 RQZ  plan-1  H12  0.020
 RQZ  plan-1  H13  0.020
 RQZ  plan-2  N1   0.020
 RQZ  plan-2  C2   0.020
 RQZ  plan-2  C4   0.020
 RQZ  plan-2  N3   0.020
 RQZ  plan-2  C6   0.020
 RQZ  plan-2  C1   0.020
 RQZ  plan-2  C16  0.020
 RQZ  plan-2  C5   0.020
 RQZ  plan-2  C15  0.020
 RQZ  plan-2  C3   0.020
 RQZ  plan-2  H2   0.020
 RQZ  plan-2  H6   0.020
 RQZ  plan-2  H9   0.020
 RQZ  plan-2  H10  0.020
 RQZ  plan-2  C    0.020
 RQZ  plan-3  C9   0.020
 RQZ  plan-3  N2   0.020
 RQZ  plan-3  C10  0.020
 RQZ  plan-3  C8   0.020
 RQZ  plan-3  O    0.020
 RQZ  plan-3  H3   0.020
 RQZ  plan-4  O1   0.020
 RQZ  plan-4  N    0.020
 RQZ  plan-4  C1   0.020
 RQZ  plan-4  H7   0.020
 RQZ  plan-4  H8   0.020
 RQZ  plan-4  C    0.020

