# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:55:03 2021
#   Inital geometry file: a 122 line input string
#   Ligand name: (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[C@H]5CNC(=O)C5
#
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
 O32  O32  (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one  ligand  50  29  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O32
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
 O32  C4   C  CR66  0   0.254  -3.4097   7.6855  -22.9542
 O32  C5   C  CR6   0   0.421  -3.9023   8.4808  -25.2175
 O32  C6   C  CR66  0  -0.081  -3.4835   7.4325  -24.3452
 O32  C10  C  CR16  0  -0.077  -2.6957   5.5550  -22.5294
 O32  C13  C  CH3   0  -0.687  -5.8532   9.2047  -27.5746
 O32  C15  C  CH2   0  -0.587  -4.0538   7.1330  -29.1320
 O32  C20  C  CR6   0  -0.057  -4.5592  11.2740  -22.7957
 O32  C21  C  CR16  0  -0.184  -4.2007  12.4718  -23.4976
 O32  C22  C  CR16  0  -0.357  -4.5577  13.6979  -23.0392
 O32  C28  C  CR5   0   0.397  -6.3495  13.0009  -20.0968
 O32  C1   C  CR6   0   0.111  -4.1642   9.9487  -23.3071
 O32  C11  C  CR16  0  -0.329  -2.7417   5.2021  -23.8912
 O32  C12  C  CH1   0  -0.013  -4.3402   9.0869  -27.5128
 O32  C14  C  CR15  0  -0.296  -3.7325   8.5990  -28.8245
 O32  C16  C  CR5   0   0.533  -2.8255   6.3654  -28.6925
 O32  C18  C  CH2   0  -0.247  -2.1913   8.6269  -28.7966
 O32  C2   C  CR16  0  -0.403  -3.7515   8.9597  -22.4518
 O32  C23  C  CR16  0   0.012  -5.2808  11.3747  -21.6496
 O32  C25  C  CR56  0   0.467  -5.3054  13.7806  -21.8415
 O32  C29  C  CH3   0  -0.756  -6.9168  12.0632  -19.1039
 O32  C3   C  CR16  0  -0.474  -4.2351   9.7082  -24.7009
 O32  C9   C  CR16  0  -0.162  -3.1361   6.1441  -24.8007
 O32  N17  N  NR15  0  -0.609  -1.8309   7.2512  -28.5477
 O32  N24  N  N     0  -0.554  -5.6349  12.6122  -21.1938
 O32  N26  N  N     0  -0.356  -5.7884  14.8011  -21.1717
 O32  N27  N  N     0  -0.323  -6.4311  14.3031  -20.0963
 O32  N7   N  N     0  -0.441  -3.0121   6.7376  -22.0725
 O32  O19  O  O     0  -0.508  -2.7465   5.1575  -28.5233
 O32  O8   O  O2    0  -0.479  -3.9322   8.1524  -26.5135
 O32  H33  H  HCR6  0   0.266  -2.3836   4.8178  -21.7968
 O32  H37  H  HCH3  0   0.245  -6.1287   9.9359  -28.3347
 O32  H38  H  HCH3  0   0.241  -6.3222   8.2550  -27.8328
 O32  H40  H  HCH2  0   0.274  -4.9499   6.7498  -28.6448
 O32  H41  H  HCH2  0   0.286  -4.1863   6.9753  -30.2058
 O32  H45  H  HCR6  0   0.277  -3.6148  12.3933  -24.4039
 O32  H46  H  HCR6  0   0.290  -4.2849  14.6060  -23.5572
 O32  H34  H  HCR6  0   0.273  -2.4678   4.2028  -24.1991
 O32  H35  H  HCH1  0   0.255  -3.9046  10.0687  -27.2934
 O32  H39  H  HCR5  0   0.279  -4.1025   9.2618  -29.6076
 O32  H43  H  HCH2  0   0.248  -1.7863   8.9746  -29.7502
 O32  H44  H  HCH2  0   0.251  -1.8009   9.2831  -28.0165
 O32  H30  H  HCR6  0   0.257  -3.6645   9.1334  -21.3869
 O32  H47  H  HCR6  0   0.317  -5.6172  10.5258  -21.0721
 O32  H50  H  HCH3  0   0.279  -7.4755  12.6214  -18.3569
 O32  H48  H  HCH3  0   0.267  -7.5931  11.3464  -19.5726
 O32  H49  H  HCH3  0   0.268  -6.1359  11.4975  -18.5932
 O32  H31  H  HCR6  0   0.285  -4.5873  10.5047  -25.3421
 O32  H32  H  HCR6  0   0.280  -3.1846   5.8974  -25.8521
 O32  H42  H  HNR5  0   0.397  -0.8930   6.9716  -28.3067
 O32  H36  H  HCH3  0   0.251  -6.2768   9.5397  -26.6286

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
 O32  C15  C14  single    1.532  0.020  1.532
 O32  C15  C16  single    1.514  0.020  1.514
 O32  C18  C14  single    1.542  0.020  1.542
 O32  C18  N17  single    1.444  0.020  1.444
 O32  C14  C12  single    1.526  0.020  1.526
 O32  C16  N17  single    1.340  0.020  1.340
 O32  C16  O19  double    1.222  0.020  1.222
 O32  C13  C12  single    1.519  0.020  1.519
 O32  C12  O8   single    1.428  0.020  1.428
 O32  O8   C5   single    1.337  0.020  1.337
 O32  C5   C3   aromatic  1.373  0.020  1.373
 O32  C5   C6   aromatic  1.427  0.020  1.427
 O32  C9   C6   aromatic  1.410  0.020  1.410
 O32  C9   C11  aromatic  1.368  0.020  1.368
 O32  C3   C1   aromatic  1.416  0.020  1.416
 O32  C6   C4   aromatic  1.416  0.020  1.416
 O32  C11  C10  aromatic  1.408  0.020  1.408
 O32  C21  C22  aromatic  1.357  0.020  1.357
 O32  C21  C20  aromatic  1.434  0.020  1.434
 O32  C1   C20  single    1.475  0.020  1.475
 O32  C1   C2   aromatic  1.371  0.020  1.371
 O32  C22  C25  aromatic  1.414  0.020  1.414
 O32  C4   C2   aromatic  1.412  0.020  1.412
 O32  C4   N7   aromatic  1.354  0.020  1.354
 O32  C20  C23  aromatic  1.358  0.020  1.358
 O32  C10  N7   aromatic  1.307  0.020  1.307
 O32  C25  N24  aromatic  1.376  0.020  1.376
 O32  C25  N26  aromatic  1.313  0.020  1.313
 O32  C23  N24  aromatic  1.365  0.020  1.365
 O32  N24  C28  aromatic  1.366  0.020  1.366
 O32  N26  N27  aromatic  1.348  0.020  1.348
 O32  C28  N27  aromatic  1.305  0.020  1.305
 O32  C28  C29  single    1.479  0.020  1.479
 O32  C10  H33  single    0.930  0.020  1.080
 O32  C13  H36  single    0.970  0.020  1.090
 O32  C13  H37  single    0.970  0.020  1.090
 O32  C13  H38  single    0.970  0.020  1.090
 O32  C15  H40  single    0.970  0.020  1.090
 O32  C15  H41  single    0.970  0.020  1.090
 O32  C21  H45  single    0.930  0.020  1.080
 O32  C22  H46  single    0.930  0.020  1.080
 O32  C11  H34  single    0.930  0.020  1.080
 O32  C12  H35  single    0.970  0.020  1.090
 O32  C14  H39  single    0.970  0.020  1.090
 O32  C18  H43  single    0.970  0.020  1.090
 O32  C18  H44  single    0.970  0.020  1.090
 O32  C2   H30  single    0.930  0.020  1.080
 O32  C23  H47  single    0.930  0.020  1.080
 O32  C29  H50  single    0.970  0.020  1.090
 O32  C29  H48  single    0.970  0.020  1.090
 O32  C29  H49  single    0.970  0.020  1.090
 O32  C3   H31  single    0.930  0.020  1.080
 O32  C9   H32  single    0.930  0.020  1.080
 O32  N17  H42  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
 O32  N7   C4   C2   118.11  3.000
 O32  N7   C4   C6   121.99  3.000
 O32  C2   C4   C6   119.89  3.000
 O32  O8   C5   C3   125.38  3.000
 O32  C3   C5   C6   119.87  3.000
 O32  O8   C5   C6   114.75  3.000
 O32  C9   C6   C5   123.10  3.000
 O32  C9   C6   C4   117.90  3.000
 O32  C5   C6   C4   118.99  3.000
 O32  H33  C10  N7   116.64  3.000
 O32  H33  C10  C11  119.49  3.000
 O32  N7   C10  C11  123.87  3.000
 O32  H38  C13  H37  108.09  3.000
 O32  H38  C13  H36  107.83  3.000
 O32  H37  C13  H36  107.52  3.000
 O32  H38  C13  C12  111.76  3.000
 O32  H37  C13  C12  109.40  3.000
 O32  H36  C13  C12  112.08  3.000
 O32  H41  C15  H40  106.79  3.000
 O32  H41  C15  C16  108.08  3.000
 O32  H40  C15  C16  111.05  3.000
 O32  H41  C15  C14  111.14  3.000
 O32  H40  C15  C14  114.79  3.000
 O32  C16  C15  C14  104.88  3.000
 O32  C23  C20  C1   120.11  3.000
 O32  C23  C20  C21  118.95  3.000
 O32  C1   C20  C21  120.94  3.000
 O32  H45  C21  C22  119.40  3.000
 O32  H45  C21  C20  119.00  3.000
 O32  C22  C21  C20  121.59  3.000
 O32  H46  C22  C25  119.36  3.000
 O32  H46  C22  C21  122.08  3.000
 O32  C25  C22  C21  118.55  3.000
 O32  N27  C28  N24  108.48  3.000
 O32  N27  C28  C29  127.49  3.000
 O32  N24  C28  C29  124.02  3.000
 O32  C3   C1   C2   120.44  3.000
 O32  C2   C1   C20  120.83  3.000
 O32  C3   C1   C20  118.73  3.000
 O32  H34  C11  C9   121.36  3.000
 O32  H34  C11  C10  119.94  3.000
 O32  C9   C11  C10  118.70  3.000
 O32  H35  C12  O8   109.42  3.000
 O32  H35  C12  C14  107.47  3.000
 O32  O8   C12  C14  106.17  3.000
 O32  H35  C12  C13  109.55  3.000
 O32  O8   C12  C13  111.34  3.000
 O32  C14  C12  C13  112.74  3.000
 O32  H39  C14  C18  109.95  3.000
 O32  H39  C14  C12  106.72  3.000
 O32  C18  C14  C12  112.14  3.000
 O32  H39  C14  C15  111.49  3.000
 O32  C12  C14  C15  113.27  3.000
 O32  C18  C14  C15  103.34  3.000
 O32  O19  C16  N17  126.20  3.000
 O32  O19  C16  C15  126.42  3.000
 O32  N17  C16  C15  107.37  3.000
 O32  H44  C18  H43  107.44  3.000
 O32  H44  C18  N17  111.12  3.000
 O32  H43  C18  N17  111.17  3.000
 O32  H44  C18  C14  112.42  3.000
 O32  H43  C18  C14  111.13  3.000
 O32  N17  C18  C14  103.62  3.000
 O32  H30  C2   C1   121.48  3.000
 O32  H30  C2   C4   118.39  3.000
 O32  C1   C2   C4   120.13  3.000
 O32  H47  C23  N24  116.93  3.000
 O32  H47  C23  C20  123.93  3.000
 O32  N24  C23  C20  119.13  3.000
 O32  N26  C25  N24  109.38  3.000
 O32  N26  C25  C22  132.22  3.000
 O32  N24  C25  C22  118.40  3.000
 O32  H49  C29  H48  107.70  3.000
 O32  H49  C29  H50  108.21  3.000
 O32  H48  C29  H50  108.29  3.000
 O32  H49  C29  C28  111.62  3.000
 O32  H48  C29  C28  111.46  3.000
 O32  H50  C29  C28  109.44  3.000
 O32  H31  C3   C1   118.35  3.000
 O32  H31  C3   C5   120.95  3.000
 O32  C1   C3   C5   120.67  3.000
 O32  H32  C9   C11  120.17  3.000
 O32  H32  C9   C6   120.78  3.000
 O32  C11  C9   C6   119.05  3.000
 O32  H42  N17  C18  122.54  3.000
 O32  H42  N17  C16  122.22  3.000
 O32  C18  N17  C16  115.22  3.000
 O32  C25  N24  C23  123.39  3.000
 O32  C23  N24  C28  131.43  3.000
 O32  C25  N24  C28  105.18  3.000
 O32  N27  N26  C25  107.17  3.000
 O32  N26  N27  C28  109.79  3.000
 O32  C10  N7   C4   118.49  3.000
 O32  C12  O8   C5   121.59  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
 O32  CONST_01  C3   C5   C6   C4      0.00   0.0  0
 O32  CONST_02  C11  C9   C6   C4      0.00   0.0  0
 O32  CONST_03  C3   C1   C2   C4      0.00   0.0  0
 O32  CONST_04  C20  C1   C2   C4    180.00   0.0  0
 O32  CONST_05  C11  C10  N7   C4      0.00   0.0  0
 O32  CONST_06  C20  C1   C3   C5    180.00   0.0  0
 O32  CONST_07  C2   C1   C3   C5      0.00   0.0  0
 O32  CONST_08  C11  C9   C6   C5    180.00   0.0  0
 O32  CONST_09  C2   C4   C6   C5      0.00   0.0  0
 O32  CONST_10  N7   C4   C6   C5    180.00   0.0  0
 O32  CONST_11  C1   C3   C5   C6      0.00   0.0  0
 O32  CONST_12  C10  C11  C9   C6      0.00   0.0  0
 O32  CONST_13  C1   C2   C4   C6      0.00   0.0  0
 O32  CONST_14  C10  N7   C4   C6      0.00   0.0  0
 O32  CONST_15  C2   C4   N7   C10   180.00   0.0  0
 O32  CONST_16  C25  C22  C21  C20     0.00   0.0  0
 O32  CONST_17  C25  N24  C23  C20     0.00   0.0  0
 O32  CONST_18  C28  N24  C23  C20   180.00   0.0  0
 O32  CONST_19  N24  C25  C22  C21     0.00   0.0  0
 O32  CONST_20  N26  C25  C22  C21   180.00   0.0  0
 O32  CONST_23  N24  C23  C20  C21     0.00   0.0  0
 O32  CONST_24  C1   C20  C21  C22   180.00   0.0  0
 O32  CONST_25  C23  C20  C21  C22     0.00   0.0  0
 O32  CONST_26  C23  N24  C25  C22     0.00   0.0  0
 O32  CONST_27  C28  N24  C25  C22   180.00   0.0  0
 O32  CONST_28  N27  N26  C25  C22   180.00   0.0  0
 O32  CONST_29  N26  C25  N24  C28     0.00   0.0  0
 O32  CONST_30  C25  N26  N27  C28     0.00   0.0  0
 O32  CONST_31  N24  C23  C20  C1    180.00   0.0  0
 O32  CONST_32  N7   C4   C2   C1    180.00   0.0  0
 O32  CONST_34  C9   C6   C4   C2    180.00   0.0  0
 O32  CONST_36  N26  C25  N24  C23   180.00   0.0  0
 O32  CONST_37  N27  C28  N24  C23   180.00   0.0  0
 O32  CONST_38  N27  C28  N24  C25     0.00   0.0  0
 O32  CONST_39  C9   C6   C5   C3    180.00   0.0  0
 O32  CONST_40  N7   C4   C6   C9      0.00   0.0  0
 O32  CONST_41  N7   C10  C11  C9      0.00   0.0  0
 O32  CONST_42  N27  N26  C25  N24     0.00   0.0  0
 O32  CONST_43  N26  N27  C28  N24     0.00   0.0  0
 O32  CONST_44  C18  N17  C16  C15     0.00   0.0  0
 O32  CONST_45  O8   C5   C6   C4    180.00   0.0  0
 O32  CONST_46  O8   C5   C3   C1    180.00   0.0  0
 O32  CONST_47  C29  C28  N24  C23     0.00   0.0  0
 O32  CONST_48  C29  C28  N24  C25   180.00   0.0  0
 O32  CONST_49  N26  N27  C28  C29   180.00   0.0  0
 O32  CONST_50  O8   C5   C6   C9      0.00   0.0  0
 O32  CONST_51  O19  C16  N17  C18   180.00   0.0  0
 O32  CONST_52  H32  C9   C6   C4    180.00   0.0  0
 O32  CONST_53  H33  C10  N7   C4    180.00   0.0  0
 O32  CONST_54  H31  C3   C5   C6    180.00   0.0  0
 O32  CONST_55  H34  C11  C9   C6    180.00   0.0  0
 O32  CONST_56  H30  C2   C4   C6    180.00   0.0  0
 O32  CONST_57  H46  C22  C21  C20   180.00   0.0  0
 O32  CONST_58  H47  C23  C20  C21   180.00   0.0  0
 O32  CONST_59  H45  C21  C20  C1      0.00   0.0  0
 O32  CONST_60  H42  N17  C16  C15   180.00   0.0  0
 O32  Var_01    N17  C16  C15  C14   -15.97  30.0  1
 O32  Var_02    C16  N17  C18  C14    13.10  30.0  1
 O32  Var_03    C3   C5   O8   C12    -0.52  30.0  2
 O32  Var_04    H50  C29  C28  N24  -177.44  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
 O32  chir_01  C12  C14  C13  O8   negativ
 O32  chir_02  C14  C12  C18  C15  negativ

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
 O32  plan-1  C20  0.020
 O32  plan-1  C21  0.020
 O32  plan-1  C22  0.020
 O32  plan-1  C28  0.020
 O32  plan-1  C1   0.020
 O32  plan-1  C23  0.020
 O32  plan-1  C25  0.020
 O32  plan-1  C29  0.020
 O32  plan-1  N24  0.020
 O32  plan-1  N26  0.020
 O32  plan-1  N27  0.020
 O32  plan-1  H45  0.020
 O32  plan-1  H46  0.020
 O32  plan-1  H47  0.020
 O32  plan-2  C4   0.020
 O32  plan-2  C5   0.020
 O32  plan-2  C6   0.020
 O32  plan-2  C10  0.020
 O32  plan-2  C20  0.020
 O32  plan-2  C1   0.020
 O32  plan-2  C11  0.020
 O32  plan-2  C2   0.020
 O32  plan-2  C3   0.020
 O32  plan-2  C9   0.020
 O32  plan-2  N7   0.020
 O32  plan-2  O8   0.020
 O32  plan-2  H33  0.020
 O32  plan-2  H34  0.020
 O32  plan-2  H30  0.020
 O32  plan-2  H31  0.020
 O32  plan-2  H32  0.020
 O32  plan-3  C15  0.020
 O32  plan-3  C16  0.020
 O32  plan-3  C18  0.020
 O32  plan-3  N17  0.020
 O32  plan-3  O19  0.020
 O32  plan-3  H42  0.020

