# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:49:41 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
#
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
 P4O  P4O  2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one  ligand  42  26  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P4O
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
 P4O  C19   C  CR16  0  -0.224  -3.0913   3.9466  -1.2868
 P4O  C20   C  CR66  0   0.101  -4.3703   4.5349  -1.2780
 P4O  C25   C  CR16  0  -0.309  -4.5966   5.8765  -1.6625
 P4O  C24   C  CR16  0  -0.254  -5.8618   6.3957  -1.6365
 P4O  C23   C  CR16  0  -0.257  -6.9510   5.5975  -1.2253
 P4O  C22   C  CR16  0  -0.290  -6.7598   4.2959  -0.8468
 P4O  C21   C  CR66  0   0.205  -5.4638   3.7348  -0.8644
 P4O  N16   N  N     0  -0.425  -5.3017   2.4427  -0.4916
 P4O  C17   C  CR16  0  -0.122  -4.1016   1.9346  -0.5066
 P4O  C18   C  CR6   0  -0.017  -2.9341   2.6419  -0.8925
 P4O  C14   C  CR6   0   0.242  -1.6035   2.0009  -0.8950
 P4O  C13   C  CR16  0  -0.408  -1.3211   0.9088  -0.0793
 P4O  N15   N  N     0  -0.441  -0.6923   2.5397  -1.7031
 P4O  C10   C  CR16  0  -0.060   0.5172   1.9960  -1.7263
 P4O  C11   C  CR16  0  -0.414   0.8858   0.9001  -0.9704
 P4O  C12   C  CR6   0   0.193  -0.0533   0.3266  -0.1100
 P4O  C2    C  CR5   0   0.357   0.3004  -0.8143   0.7128
 P4O  C3    C  CR15  0  -0.415   1.5317  -1.3905   0.9369
 P4O  C4    C  CR5   0  -0.134   1.3298  -2.4538   1.8424
 P4O  C6    C  C     0   0.475   2.2657  -3.4389   2.3792
 P4O  O26   O  O     0  -0.493   3.4281  -3.5387   2.0023
 P4O  N7    N  NH1   0  -0.650   1.7162  -4.2661   3.3021
 P4O  C8    C  CH2   0  -0.284   0.4638  -3.9853   3.9883
 P4O  C9    C  CH2   0  -0.527  -0.6222  -3.5318   3.0185
 P4O  C5    C  CR5   0   0.364  -0.0173  -2.5032   2.1367
 P4O  N1    N  NR15  0  -0.721  -0.6238  -1.5184   1.4562
 P4O  H19   H  HCR6  0   0.266  -2.2347   4.5312  -1.5989
 P4O  H25   H  HCR6  0   0.263  -3.7560   6.4835  -1.9765
 P4O  H24   H  HCR6  0   0.266  -6.0353   7.4220  -1.9313
 P4O  H23   H  HCR6  0   0.266  -7.9462   6.0224  -1.2122
 P4O  H22   H  HCR6  0   0.263  -7.5898   3.6767  -0.5311
 P4O  H17   H  HCR6  0   0.259  -4.0267   0.8900  -0.2212
 P4O  H13   H  HCR6  0   0.254  -2.0816   0.5389   0.5948
 P4O  H10   H  HCR6  0   0.267   1.2377   2.4544  -2.3943
 P4O  H11   H  HCR6  0   0.266   1.8880   0.5044  -1.0582
 P4O  H3    H  HCR5  0   0.263   2.4721  -1.0710   0.5167
 P4O  H1    H  HNR5  0   0.422  -1.6168  -1.3465   1.4749
 P4O  H7    H  HNH1  0   0.397   2.3469  -4.9109   3.7541
 P4O  H8C1  H  HCH2  0   0.242   0.6090  -3.2121   4.7499
 P4O  H8C2  H  HCH2  0   0.265   0.1518  -4.8933   4.5001
 P4O  H9C1  H  HCH2  0   0.276  -1.4731  -3.1431   3.5790
 P4O  H9C2  H  HCH2  0   0.271  -0.9844  -4.3750   2.4222

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
 P4O  C19  C20   aromatic  1.408  0.020  1.408
 P4O  C19  C18   aromatic  1.372  0.020  1.372
 P4O  C19  H19   single    0.930  0.020  1.080
 P4O  C20  C25   aromatic  1.414  0.020  1.414
 P4O  C20  C21   aromatic  1.417  0.020  1.417
 P4O  C25  C24   aromatic  1.368  0.020  1.368
 P4O  C25  H25   single    0.930  0.020  1.080
 P4O  C24  C23   aromatic  1.412  0.020  1.412
 P4O  C24  H24   single    0.930  0.020  1.080
 P4O  C23  C22   aromatic  1.369  0.020  1.369
 P4O  C23  H23   single    0.930  0.020  1.080
 P4O  C22  C21   aromatic  1.412  0.020  1.412
 P4O  C22  H22   single    0.930  0.020  1.080
 P4O  C21  N16   aromatic  1.354  0.020  1.354
 P4O  N16  C17   aromatic  1.303  0.020  1.303
 P4O  C17  C18   aromatic  1.419  0.020  1.419
 P4O  C17  H17   single    0.930  0.020  1.080
 P4O  C18  C14   single    1.477  0.020  1.477
 P4O  C14  C13   aromatic  1.392  0.020  1.392
 P4O  C14  N15   aromatic  1.332  0.020  1.332
 P4O  C13  C12   aromatic  1.395  0.020  1.395
 P4O  C13  H13   single    0.930  0.020  1.080
 P4O  N15  C10   aromatic  1.326  0.020  1.326
 P4O  C10  C11   aromatic  1.381  0.020  1.381
 P4O  C10  H10   single    0.930  0.020  1.080
 P4O  C11  C12   aromatic  1.397  0.020  1.397
 P4O  C11  H11   single    0.930  0.020  1.080
 P4O  C12  C2    single    1.450  0.020  1.450
 P4O  C2   C3    aromatic  1.378  0.020  1.378
 P4O  C2   N1    aromatic  1.379  0.020  1.379
 P4O  C3   C4    aromatic  1.411  0.020  1.411
 P4O  C3   H3    single    0.930  0.020  1.080
 P4O  C4   C6    single    1.461  0.020  1.461
 P4O  C4   C5    aromatic  1.380  0.020  1.380
 P4O  C6   O26   double    1.226  0.020  1.226
 P4O  C6   N7    single    1.356  0.020  1.356
 P4O  N7   C8    single    1.455  0.020  1.455
 P4O  N7   H7    single    0.890  0.020  1.040
 P4O  C8   H8C2  single    0.970  0.020  1.090
 P4O  C8   C9    single    1.525  0.020  1.525
 P4O  C8   H8C1  single    0.970  0.020  1.090
 P4O  C9   H9C1  single    0.970  0.020  1.090
 P4O  C9   H9C2  single    0.970  0.020  1.090
 P4O  C9   C5    single    1.484  0.020  1.484
 P4O  C5   N1    aromatic  1.342  0.020  1.342
 P4O  N1   H1    single    0.860  0.020  1.020

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
 P4O  H19   C19  C18   120.36  3.000
 P4O  H19   C19  C20   119.66  3.000
 P4O  C18   C19  C20   119.98  3.000
 P4O  C21   C20  C25   119.46  3.000
 P4O  C21   C20  C19   117.84  3.000
 P4O  C25   C20  C19   122.70  3.000
 P4O  H25   C25  C24   120.70  3.000
 P4O  H25   C25  C20   119.10  3.000
 P4O  C24   C25  C20   120.20  3.000
 P4O  H24   C24  C23   119.48  3.000
 P4O  H24   C24  C25   120.21  3.000
 P4O  C23   C24  C25   120.31  3.000
 P4O  H23   C23  C22   119.90  3.000
 P4O  H23   C23  C24   119.41  3.000
 P4O  C22   C23  C24   120.69  3.000
 P4O  H22   C22  C21   118.68  3.000
 P4O  H22   C22  C23   121.16  3.000
 P4O  C21   C22  C23   120.17  3.000
 P4O  N16   C21  C22   119.03  3.000
 P4O  N16   C21  C20   121.79  3.000
 P4O  C22   C21  C20   119.18  3.000
 P4O  C17   N16  C21   118.61  3.000
 P4O  H17   C17  C18   119.64  3.000
 P4O  H17   C17  N16   115.83  3.000
 P4O  C18   C17  N16   124.51  3.000
 P4O  C14   C18  C17   121.71  3.000
 P4O  C14   C18  C19   121.03  3.000
 P4O  C17   C18  C19   117.26  3.000
 P4O  N15   C14  C13   122.29  3.000
 P4O  N15   C14  C18   116.22  3.000
 P4O  C13   C14  C18   121.48  3.000
 P4O  H13   C13  C12   120.66  3.000
 P4O  H13   C13  C14   119.40  3.000
 P4O  C12   C13  C14   119.91  3.000
 P4O  C10   N15  C14   117.95  3.000
 P4O  H10   C10  C11   119.68  3.000
 P4O  H10   C10  N15   116.33  3.000
 P4O  C11   C10  N15   123.99  3.000
 P4O  H11   C11  C12   121.53  3.000
 P4O  H11   C11  C10   119.56  3.000
 P4O  C12   C11  C10   118.91  3.000
 P4O  C2    C12  C11   120.56  3.000
 P4O  C2    C12  C13   122.49  3.000
 P4O  C11   C12  C13   116.94  3.000
 P4O  N1    C2   C3    107.32  3.000
 P4O  N1    C2   C12   122.95  3.000
 P4O  C3    C2   C12   129.73  3.000
 P4O  H3    C3   C4    126.73  3.000
 P4O  H3    C3   C2    126.30  3.000
 P4O  C4    C3   C2    106.95  3.000
 P4O  C5    C4   C6    121.53  3.000
 P4O  C5    C4   C3    107.67  3.000
 P4O  C6    C4   C3    130.70  3.000
 P4O  N7    C6   O26   122.95  3.000
 P4O  N7    C6   C4    113.69  3.000
 P4O  O26   C6   C4    123.32  3.000
 P4O  H7    N7   C8    116.74  3.000
 P4O  H7    N7   C6    116.20  3.000
 P4O  C8    N7   C6    123.51  3.000
 P4O  H8C2  C8   H8C1  107.47  3.000
 P4O  H8C1  C8   C9    109.07  3.000
 P4O  H8C2  C8   C9    110.07  3.000
 P4O  H8C1  C8   N7    110.49  3.000
 P4O  C9    C8   N7    111.74  3.000
 P4O  H8C2  C8   N7    107.91  3.000
 P4O  H9C2  C9   H9C1  107.25  3.000
 P4O  H9C2  C9   C5    110.19  3.000
 P4O  H9C1  C9   C5    112.11  3.000
 P4O  C5    C9   C8    107.08  3.000
 P4O  H9C2  C9   C8    110.67  3.000
 P4O  H9C1  C9   C8    109.56  3.000
 P4O  N1    C5   C9    128.75  3.000
 P4O  N1    C5   C4    107.86  3.000
 P4O  C9    C5   C4    123.34  3.000
 P4O  H1    N1   C5    124.12  3.000
 P4O  H1    N1   C2    125.67  3.000
 P4O  C5    N1   C2    110.19  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
 P4O  CONST_01  C24  C25  C20  C19  180.00   0.0  0
 P4O  CONST_02  C22  C21  C20  C19  180.00   0.0  0
 P4O  CONST_03  N16  C21  C20  C19    0.00   0.0  0
 P4O  CONST_04  N16  C17  C18  C19    0.00   0.0  0
 P4O  CONST_07  C17  C18  C19  C20    0.00   0.0  0
 P4O  CONST_08  C14  C18  C19  C20  180.00   0.0  0
 P4O  CONST_09  C23  C24  C25  C20    0.00   0.0  0
 P4O  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 P4O  CONST_11  C17  N16  C21  C20    0.00   0.0  0
 P4O  CONST_12  C18  C19  C20  C25  180.00   0.0  0
 P4O  CONST_13  C22  C21  C20  C25    0.00   0.0  0
 P4O  CONST_14  N16  C21  C20  C25  180.00   0.0  0
 P4O  CONST_15  C22  C23  C24  C25    0.00   0.0  0
 P4O  CONST_16  C21  C20  C25  C24    0.00   0.0  0
 P4O  CONST_17  C21  C22  C23  C24    0.00   0.0  0
 P4O  CONST_18  N16  C21  C22  C23  180.00   0.0  0
 P4O  CONST_19  C17  N16  C21  C22  180.00   0.0  0
 P4O  CONST_20  C18  C19  C20  C21    0.00   0.0  0
 P4O  CONST_21  C18  C17  N16  C21    0.00   0.0  0
 P4O  CONST_22  C14  C18  C17  N16  180.00   0.0  0
 P4O  CONST_25  C12  C13  C14  C18  180.00   0.0  0
 P4O  CONST_26  C10  N15  C14  C18  180.00   0.0  0
 P4O  CONST_27  C11  C12  C13  C14    0.00   0.0  0
 P4O  CONST_28  C2   C12  C13  C14  180.00   0.0  0
 P4O  CONST_29  C11  C10  N15  C14    0.00   0.0  0
 P4O  CONST_30  C10  N15  C14  C13    0.00   0.0  0
 P4O  CONST_31  C10  C11  C12  C13    0.00   0.0  0
 P4O  CONST_32  C3   C2   C12  C13  180.00   0.0  0
 P4O  CONST_33  N1   C2   C12  C13    0.00   0.0  0
 P4O  CONST_34  C12  C13  C14  N15    0.00   0.0  0
 P4O  CONST_35  C12  C11  C10  N15    0.00   0.0  0
 P4O  CONST_36  C2   C12  C11  C10  180.00   0.0  0
 P4O  CONST_37  C3   C2   C12  C11    0.00   0.0  0
 P4O  CONST_38  N1   C2   C12  C11  180.00   0.0  0
 P4O  CONST_39  C4   C3   C2   C12  180.00   0.0  0
 P4O  CONST_40  C5   N1   C2   C12  180.00   0.0  0
 P4O  CONST_41  C5   C4   C3   C2     0.00   0.0  0
 P4O  CONST_42  C4   C5   N1   C2     0.00   0.0  0
 P4O  CONST_43  C5   N1   C2   C3     0.00   0.0  0
 P4O  CONST_44  N1   C5   C4   C3     0.00   0.0  0
 P4O  CONST_45  N1   C2   C3   C4     0.00   0.0  0
 P4O  CONST_47  C8   N7   C6   O26  180.00   0.0  0
 P4O  CONST_48  H25  C25  C20  C19    0.00   0.0  0
 P4O  CONST_49  H17  C17  C18  C19  180.00   0.0  0
 P4O  CONST_50  H24  C24  C25  C20  180.00   0.0  0
 P4O  CONST_51  H22  C22  C21  C20  180.00   0.0  0
 P4O  CONST_52  H19  C19  C20  C25    0.00   0.0  0
 P4O  CONST_53  H23  C23  C24  C25  180.00   0.0  0
 P4O  CONST_54  H13  C13  C14  C18    0.00   0.0  0
 P4O  CONST_55  H10  C10  N15  C14  180.00   0.0  0
 P4O  CONST_56  H11  C11  C12  C13  180.00   0.0  0
 P4O  CONST_57  H3   C3   C2   C12    0.00   0.0  0
 P4O  CONST_58  H1   N1   C2   C12    0.00   0.0  0
 P4O  CONST_59  H7   N7   C6   C4   180.00   0.0  0
 P4O  Var_01    N7   C6   C4   C3   176.01  30.0  1
 P4O  Var_02    C8   C9   C5   C4    27.17  30.0  1
 P4O  Var_03    C9   C8   N7   C6    46.80  30.0  1
 P4O  Var_04    C5   C9   C8   N7   -46.95  30.0  1

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
 P4O  plan-1  C18  0.020
 P4O  plan-1  C14  0.020
 P4O  plan-1  C13  0.020
 P4O  plan-1  N15  0.020
 P4O  plan-1  C10  0.020
 P4O  plan-1  C11  0.020
 P4O  plan-1  C12  0.020
 P4O  plan-1  C2   0.020
 P4O  plan-1  H13  0.020
 P4O  plan-1  H10  0.020
 P4O  plan-1  H11  0.020
 P4O  plan-2  C12  0.020
 P4O  plan-2  C2   0.020
 P4O  plan-2  C3   0.020
 P4O  plan-2  C4   0.020
 P4O  plan-2  C6   0.020
 P4O  plan-2  C9   0.020
 P4O  plan-2  C5   0.020
 P4O  plan-2  N1   0.020
 P4O  plan-2  H3   0.020
 P4O  plan-2  H1   0.020
 P4O  plan-3  C19  0.020
 P4O  plan-3  C20  0.020
 P4O  plan-3  C25  0.020
 P4O  plan-3  C24  0.020
 P4O  plan-3  C23  0.020
 P4O  plan-3  C22  0.020
 P4O  plan-3  C21  0.020
 P4O  plan-3  N16  0.020
 P4O  plan-3  C17  0.020
 P4O  plan-3  C18  0.020
 P4O  plan-3  C14  0.020
 P4O  plan-3  H19  0.020
 P4O  plan-3  H25  0.020
 P4O  plan-3  H24  0.020
 P4O  plan-3  H23  0.020
 P4O  plan-3  H22  0.020
 P4O  plan-3  H17  0.020
 P4O  plan-4  C4   0.020
 P4O  plan-4  C6   0.020
 P4O  plan-4  O26  0.020
 P4O  plan-4  N7   0.020
 P4O  plan-4  C8   0.020
 P4O  plan-4  H7   0.020

