# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 11:47:42 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
#
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
 8BQ  8BQ  7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one  ligand  41  25  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8BQ
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
 8BQ  F01   F  F     0  -0.312   4.5694  -2.3580   2.0732
 8BQ  C02   C  CR6   0   0.567   4.4632  -1.7441   0.8856
 8BQ  C03   C  CR16  0  -0.405   5.4039  -2.0094  -0.0896
 8BQ  C04   C  CR16  0  -0.226   5.2799  -1.3665  -1.3141
 8BQ  C05   C  CR16  0  -0.274   4.2392  -0.4825  -1.5438
 8BQ  C06   C  CR6   0   0.006   3.2966  -0.2267  -0.5469
 8BQ  C07   C  CR16  0  -0.467   3.4143  -0.8696   0.6851
 8BQ  C08   C  C     0   0.420   2.1891   0.7358  -0.8408
 8BQ  O09   O  O     0  -0.377   2.1171   1.2484  -1.9354
 8BQ  C10   C  CH1   0  -0.435   1.2154   1.0644   0.2706
 8BQ  C11   C  CH2   0  -0.287   1.8704   2.0591   1.2572
 8BQ  N12   N  NH1   0  -0.595   1.4099   3.3395   0.7638
 8BQ  C13   C  CH2   0  -0.268  -0.0064   3.1522   0.5221
 8BQ  C14   C  CH1   0  -0.351  -0.0522   1.8059  -0.2223
 8BQ  C15   C  CR6   0   0.204  -1.3242   1.0378   0.0011
 8BQ  C16   C  CR16  0  -0.403  -2.1566   0.7459  -1.0603
 8BQ  C17   C  CR66  0   0.282  -3.3458   0.0278  -0.8759
 8BQ  C18   C  CR66  0  -0.130  -3.6893  -0.3995   0.4154
 8BQ  C19   C  CR16  0  -0.262  -2.8477  -0.1042   1.4927
 8BQ  C20   C  CR16  0  -0.310  -1.6859   0.6014   1.2889
 8BQ  C21   C  CR6   0   0.557  -4.9210  -1.1514   0.6156
 8BQ  O22   O  O     0  -0.454  -5.3310  -1.5743   1.6817
 8BQ  N23   N  NR16  0  -0.660  -5.6172  -1.3565  -0.5562
 8BQ  C24   C  CR16  0   0.143  -5.2079  -0.9032  -1.7677
 8BQ  N25   N  N     0  -0.459  -4.1334  -0.2372  -1.9750
 8BQ  H10   H  HCH1  0   0.296   0.9475   0.1436   0.7908
 8BQ  H20   H  HCR6  0   0.257  -1.0459   0.8212   2.1354
 8BQ  H11   H  HCH2  0   0.226   1.5190   1.8263   2.2731
 8BQ  H11A  H  HCH2  0   0.248   2.9610   2.0105   1.2738
 8BQ  HN12  H  HNH1  0   0.358   1.5862   4.0822   1.4283
 8BQ  H03   H  HCR6  0   0.291   6.2141  -2.7008   0.1008
 8BQ  H13   H  HCH2  0   0.208  -0.5964   3.0953   1.4491
 8BQ  HN23  H  HNR6  0   0.433  -6.4828  -1.8780  -0.5061
 8BQ  H13A  H  HCH2  0   0.246  -0.4235   3.9623  -0.0783
 8BQ  H04   H  HCR6  0   0.277   6.0043  -1.5612  -2.0930
 8BQ  H14   H  HCH1  0   0.277   0.0460   2.0013  -1.2904
 8BQ  H24   H  HCR6  0   0.299  -5.8657  -1.1441  -2.5934
 8BQ  H05   H  HCR6  0   0.268   4.1583   0.0110  -2.5021
 8BQ  H16   H  HCR6  0   0.260  -1.8984   1.0653  -2.0628
 8BQ  H07   H  HCR6  0   0.283   2.7103  -0.7081   1.4902
 8BQ  H19   H  HCR6  0   0.267  -3.1161  -0.4341   2.4876

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
 8BQ  F01  C02   single    1.341  0.020  1.341
 8BQ  C02  C03   aromatic  1.381  0.020  1.381
 8BQ  C02  C07   aromatic  1.380  0.020  1.380
 8BQ  C03  C04   aromatic  1.388  0.020  1.388
 8BQ  C03  H03   single    0.930  0.020  1.080
 8BQ  C04  C05   aromatic  1.385  0.020  1.385
 8BQ  C04  H04   single    0.930  0.020  1.080
 8BQ  C05  C06   aromatic  1.396  0.020  1.396
 8BQ  C05  H05   single    0.930  0.020  1.080
 8BQ  C06  C07   aromatic  1.395  0.020  1.395
 8BQ  C06  C08   single    1.497  0.020  1.497
 8BQ  C07  H07   single    0.930  0.020  1.080
 8BQ  C08  O09   double    1.211  0.020  1.211
 8BQ  C08  C10   single    1.514  0.020  1.514
 8BQ  C10  C11   single    1.547  0.020  1.547
 8BQ  C10  C14   single    1.549  0.020  1.549
 8BQ  C10  H10   single    0.970  0.020  1.090
 8BQ  C11  N12   single    1.447  0.020  1.447
 8BQ  C11  H11   single    0.970  0.020  1.090
 8BQ  C11  H11A  single    0.970  0.020  1.090
 8BQ  N12  C13   single    1.449  0.020  1.449
 8BQ  N12  HN12  single    0.890  0.020  1.040
 8BQ  C13  C14   single    1.539  0.020  1.539
 8BQ  C13  H13   single    0.970  0.020  1.090
 8BQ  C13  H13A  single    0.970  0.020  1.090
 8BQ  C14  C15   single    1.503  0.020  1.503
 8BQ  C14  H14   single    0.970  0.020  1.090
 8BQ  C15  C16   aromatic  1.380  0.020  1.380
 8BQ  C15  C20   aromatic  1.407  0.020  1.407
 8BQ  C16  C17   aromatic  1.401  0.020  1.401
 8BQ  C16  H16   single    0.930  0.020  1.080
 8BQ  C17  C18   aromatic  1.403  0.020  1.403
 8BQ  C17  N25   single    1.378  0.020  1.378
 8BQ  C18  C19   aromatic  1.399  0.020  1.399
 8BQ  C18  C21   single    1.457  0.020  1.457
 8BQ  C19  C20   aromatic  1.374  0.020  1.374
 8BQ  C19  H19   single    0.930  0.020  1.080
 8BQ  C20  H20   single    0.930  0.020  1.080
 8BQ  C21  O22   double    1.218  0.020  1.218
 8BQ  C21  N23   single    1.378  0.020  1.378
 8BQ  N23  C24   single    1.357  0.020  1.357
 8BQ  N23  HN23  single    0.860  0.020  1.020
 8BQ  C24  N25   double    1.281  0.020  1.281
 8BQ  C24  H24   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
 8BQ  C07   C02  C03  122.47  3.000
 8BQ  C07   C02  F01  118.61  3.000
 8BQ  C03   C02  F01  118.92  3.000
 8BQ  H03   C03  C04  121.20  3.000
 8BQ  H03   C03  C02  120.57  3.000
 8BQ  C04   C03  C02  118.23  3.000
 8BQ  H04   C04  C05  119.93  3.000
 8BQ  H04   C04  C03  119.47  3.000
 8BQ  C05   C04  C03  120.60  3.000
 8BQ  H05   C05  C06  119.94  3.000
 8BQ  H05   C05  C04  119.65  3.000
 8BQ  C06   C05  C04  120.40  3.000
 8BQ  C08   C06  C07  122.17  3.000
 8BQ  C08   C06  C05  118.52  3.000
 8BQ  C07   C06  C05  119.31  3.000
 8BQ  H07   C07  C06  122.27  3.000
 8BQ  H07   C07  C02  118.76  3.000
 8BQ  C06   C07  C02  118.98  3.000
 8BQ  C10   C08  O09  122.25  3.000
 8BQ  C10   C08  C06  118.13  3.000
 8BQ  O09   C08  C06  119.60  3.000
 8BQ  H10   C10  C14  110.78  3.000
 8BQ  H10   C10  C11  110.04  3.000
 8BQ  C14   C10  C11  103.99  3.000
 8BQ  H10   C10  C08  108.95  3.000
 8BQ  C14   C10  C08  113.37  3.000
 8BQ  C11   C10  C08  109.61  3.000
 8BQ  H11A  C11  H11  107.20  3.000
 8BQ  H11A  C11  N12  111.25  3.000
 8BQ  H11   C11  N12  113.61  3.000
 8BQ  H11A  C11  C10  113.84  3.000
 8BQ  H11   C11  C10  108.52  3.000
 8BQ  N12   C11  C10  102.52  3.000
 8BQ  HN12  N12  C13  112.01  3.000
 8BQ  HN12  N12  C11  111.71  3.000
 8BQ  C13   N12  C11  104.68  3.000
 8BQ  H13A  C13  H13  107.28  3.000
 8BQ  H13A  C13  C14  111.83  3.000
 8BQ  H13   C13  C14  110.26  3.000
 8BQ  H13A  C13  N12  111.68  3.000
 8BQ  H13   C13  N12  112.98  3.000
 8BQ  C14   C13  N12  102.87  3.000
 8BQ  H14   C14  C15  108.27  3.000
 8BQ  H14   C14  C13  108.32  3.000
 8BQ  C15   C14  C13  113.60  3.000
 8BQ  H14   C14  C10  108.90  3.000
 8BQ  C15   C14  C10  113.62  3.000
 8BQ  C13   C14  C10  103.92  3.000
 8BQ  C20   C15  C16  118.90  3.000
 8BQ  C20   C15  C14  120.81  3.000
 8BQ  C16   C15  C14  120.29  3.000
 8BQ  H16   C16  C17  118.37  3.000
 8BQ  H16   C16  C15  120.37  3.000
 8BQ  C17   C16  C15  121.26  3.000
 8BQ  N25   C17  C18  122.39  3.000
 8BQ  N25   C17  C16  118.59  3.000
 8BQ  C18   C17  C16  119.01  3.000
 8BQ  C21   C18  C19  120.79  3.000
 8BQ  C21   C18  C17  119.38  3.000
 8BQ  C19   C18  C17  119.83  3.000
 8BQ  H19   C19  C20  120.17  3.000
 8BQ  H19   C19  C18  119.64  3.000
 8BQ  C20   C19  C18  120.18  3.000
 8BQ  H20   C20  C19  119.17  3.000
 8BQ  H20   C20  C15  120.01  3.000
 8BQ  C19   C20  C15  120.82  3.000
 8BQ  N23   C21  O22  121.50  3.000
 8BQ  N23   C21  C18  112.77  3.000
 8BQ  O22   C21  C18  125.74  3.000
 8BQ  HN23  N23  C24  118.33  3.000
 8BQ  HN23  N23  C21  117.82  3.000
 8BQ  C24   N23  C21  123.85  3.000
 8BQ  H24   C24  N25  120.12  3.000
 8BQ  H24   C24  N23  115.04  3.000
 8BQ  N25   C24  N23  124.84  3.000
 8BQ  C24   N25  C17  116.76  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
 8BQ  CONST_01  C05   C04  C03  C02     0.00   0.0  0
 8BQ  CONST_02  C05   C06  C07  C02     0.00   0.0  0
 8BQ  CONST_03  C06   C07  C02  C03     0.00   0.0  0
 8BQ  CONST_04  C06   C05  C04  C03     0.00   0.0  0
 8BQ  CONST_05  C07   C02  C03  C04     0.00   0.0  0
 8BQ  CONST_06  C07   C06  C05  C04     0.00   0.0  0
 8BQ  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 8BQ  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 8BQ  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 8BQ  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 8BQ  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 8BQ  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 8BQ  CONST_13  C17   C16  C15  C14   180.00   0.0  0
 8BQ  CONST_14  C19   C20  C15  C14   180.00   0.0  0
 8BQ  CONST_15  N23   C24  N25  C17     0.00   0.0  0
 8BQ  CONST_16  C24   N23  C21  C18     0.00   0.0  0
 8BQ  CONST_17  N25   C24  N23  C21     0.00   0.0  0
 8BQ  CONST_18  C04   C03  C02  F01   180.00   0.0  0
 8BQ  CONST_19  C06   C07  C02  F01   180.00   0.0  0
 8BQ  CONST_20  C08   C06  C07  C02   180.00   0.0  0
 8BQ  CONST_21  C08   C06  C05  C04   180.00   0.0  0
 8BQ  CONST_22  C24   N23  C21  O22   180.00   0.0  0
 8BQ  CONST_23  H04   C04  C03  C02   180.00   0.0  0
 8BQ  CONST_24  H07   C07  C02  C03   180.00   0.0  0
 8BQ  CONST_25  H05   C05  C04  C03   180.00   0.0  0
 8BQ  CONST_26  H03   C03  C04  C05   180.00   0.0  0
 8BQ  CONST_27  H16   C16  C15  C14     0.00   0.0  0
 8BQ  CONST_28  H20   C20  C15  C14     0.00   0.0  0
 8BQ  CONST_29  H19   C19  C20  C15   180.00   0.0  0
 8BQ  CONST_30  H24   C24  N25  C17   180.00   0.0  0
 8BQ  CONST_31  HN23  N23  C21  C18   180.00   0.0  0
 8BQ  Var_01    C13   N12  C11  C10    45.79  30.0  1
 8BQ  Var_02    C14   C13  N12  C11   -45.93  30.0  1
 8BQ  Var_03    C10   C08  C06  C05  -176.72  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
 8BQ  chir_01  C10  C08  C11  C14  negativ
 8BQ  chir_02  C14  C10  C13  C15  positiv

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
 8BQ  plan-1  F01   0.020
 8BQ  plan-1  C02   0.020
 8BQ  plan-1  C03   0.020
 8BQ  plan-1  C04   0.020
 8BQ  plan-1  C05   0.020
 8BQ  plan-1  C06   0.020
 8BQ  plan-1  C07   0.020
 8BQ  plan-1  C08   0.020
 8BQ  plan-1  H03   0.020
 8BQ  plan-1  H04   0.020
 8BQ  plan-1  H05   0.020
 8BQ  plan-1  H07   0.020
 8BQ  plan-2  C14   0.020
 8BQ  plan-2  C15   0.020
 8BQ  plan-2  C16   0.020
 8BQ  plan-2  C17   0.020
 8BQ  plan-2  C18   0.020
 8BQ  plan-2  C19   0.020
 8BQ  plan-2  C20   0.020
 8BQ  plan-2  C21   0.020
 8BQ  plan-2  O22   0.020
 8BQ  plan-2  N23   0.020
 8BQ  plan-2  C24   0.020
 8BQ  plan-2  N25   0.020
 8BQ  plan-2  H20   0.020
 8BQ  plan-2  HN23  0.020
 8BQ  plan-2  H24   0.020
 8BQ  plan-2  H16   0.020
 8BQ  plan-2  H19   0.020
 8BQ  plan-3  C06   0.020
 8BQ  plan-3  C08   0.020
 8BQ  plan-3  O09   0.020
 8BQ  plan-3  C10   0.020

