# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:16:06 2021
#   Inital geometry file: a 104 line input string
#   Ligand name: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(Cc2ccccc2)C=Nc3cc(ccc13)c4c[nH]nc4
#
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
 W4G  W4G  3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one  ligand  37  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W4G
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
 W4G  C02   C  CR6   0   0.598  15.8854  -13.7878  52.0862
 W4G  C03   C  CR66  0  -0.126  15.6656  -12.3962  52.4453
 W4G  C04   C  CR16  0  -0.254  16.6508  -11.4320  52.2121
 W4G  C05   C  CR16  0  -0.347  16.4329  -10.1202  52.5562
 W4G  C06   C  CR6   0   0.143  15.2196   -9.7185  53.1496
 W4G  C07   C  CR16  0  -0.427  14.2444  -10.6774  53.3791
 W4G  C08   C  CR66  0   0.292  14.4516  -12.0148  53.0339
 W4G  C10   C  CR16  0   0.143  13.6745  -14.1431  52.9544
 W4G  C13   C  CR6   0   0.138  14.8346  -16.2580  50.5360
 W4G  C14   C  CR16  0  -0.292  13.7225  -15.8258  49.8180
 W4G  C15   C  CR16  0  -0.240  13.6355  -16.0490  48.4515
 W4G  C16   C  CR16  0  -0.266  14.6587  -16.7149  47.7876
 W4G  C17   C  CR16  0  -0.243  15.7676  -17.1526  48.4982
 W4G  C18   C  CR16  0  -0.299  15.8557  -16.9193  49.8647
 W4G  C19   C  CR5   0  -0.103  15.0060   -8.3227  53.5118
 W4G  C20   C  CR15  0  -0.111  15.8904   -7.2303  53.3615
 W4G  C23   C  CR15  0   0.004  13.8848   -7.7530  54.0905
 W4G  N09   N  N     0  -0.470  13.4521  -12.9270  53.2860
 W4G  N11   N  NR6   0  -0.513  14.8126  -14.6187  52.3755
 W4G  N21   N  N     0  -0.257  15.3601   -6.1094  53.8046
 W4G  N22   N  NR15  0  -0.425  14.1525   -6.4522  54.2392
 W4G  O01   O  O     0  -0.448  16.8999  -14.2315  51.5812
 W4G  H041  H  HCR6  0   0.266  17.5881  -11.7240  51.7577
 W4G  H051  H  HCR6  0   0.254  17.2096   -9.3924  52.3645
 W4G  H071  H  HCR6  0   0.252  13.2976  -10.4136  53.8329
 W4G  H101  H  HCR6  0   0.297  12.9101  -14.8896  53.1388
 W4G  H122  H  HCH2  0   0.291  14.1040  -16.5488  52.5321
 W4G  H121  H  HCH2  0   0.290  15.8488  -16.4297  52.4236
 W4G  H141  H  HCR6  0   0.252  12.9122  -15.3127  50.3235
 W4G  H151  H  HCR6  0   0.258  12.7664  -15.7055  47.9056
 W4G  H161  H  HCR6  0   0.257  14.5904  -16.8912  46.7220
 W4G  H171  H  HCR6  0   0.257  16.5704  -17.6694  47.9886
 W4G  H181  H  HCR6  0   0.252  16.7276  -17.2564  50.4120
 W4G  H201  H  HCR5  0   0.261  16.8872   -7.2244  52.9474
 W4G  H231  H  HCR5  0   0.294  12.9417   -8.1710  54.4020
 W4G  H221  H  HNR5  0   0.427  13.5398   -5.7512  54.6254
 W4G  C12   C  CH2   0  -0.406  14.9177  -16.0312  52.0231

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
 W4G  C16  C17   aromatic  1.388  0.020  1.388
 W4G  C16  C15   aromatic  1.390  0.020  1.390
 W4G  C17  C18   aromatic  1.389  0.020  1.389
 W4G  C15  C14   aromatic  1.387  0.020  1.387
 W4G  C18  C13   aromatic  1.389  0.020  1.389
 W4G  C14  C13   aromatic  1.393  0.020  1.393
 W4G  C13  C12   single    1.507  0.020  1.507
 W4G  C12  N11   single    1.460  0.020  1.460
 W4G  O01  C02   double    1.217  0.020  1.217
 W4G  N11  C02   single    1.387  0.020  1.387
 W4G  N11  C10   single    1.363  0.020  1.363
 W4G  C02  C03   single    1.454  0.020  1.454
 W4G  C10  N09   double    1.280  0.020  1.280
 W4G  C03  C04   aromatic  1.398  0.020  1.398
 W4G  C03  C08   aromatic  1.402  0.020  1.402
 W4G  C04  C05   aromatic  1.374  0.020  1.374
 W4G  N09  C08   single    1.376  0.020  1.376
 W4G  C08  C07   aromatic  1.397  0.020  1.397
 W4G  C05  C06   aromatic  1.409  0.020  1.409
 W4G  C07  C06   aromatic  1.387  0.020  1.387
 W4G  C06  C19   single    1.458  0.020  1.458
 W4G  C23  C19   aromatic  1.384  0.020  1.384
 W4G  C23  N22   aromatic  1.336  0.020  1.336
 W4G  C19  C20   aromatic  1.414  0.020  1.414
 W4G  N22  N21   aromatic  1.328  0.020  1.328
 W4G  C20  N21   aromatic  1.317  0.020  1.317
 W4G  C04  H041  single    0.930  0.020  1.080
 W4G  C05  H051  single    0.930  0.020  1.080
 W4G  C07  H071  single    0.930  0.020  1.080
 W4G  C10  H101  single    0.930  0.020  1.080
 W4G  C12  H122  single    0.970  0.020  1.090
 W4G  C12  H121  single    0.970  0.020  1.090
 W4G  C14  H141  single    0.930  0.020  1.080
 W4G  C15  H151  single    0.930  0.020  1.080
 W4G  C16  H161  single    0.930  0.020  1.080
 W4G  C17  H171  single    0.930  0.020  1.080
 W4G  C18  H181  single    0.930  0.020  1.080
 W4G  C20  H201  single    0.930  0.020  1.080
 W4G  C23  H231  single    0.930  0.020  1.080
 W4G  N22  H221  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
 W4G  O01   C02  N11   120.85  3.000
 W4G  N11   C02  C03   113.88  3.000
 W4G  O01   C02  C03   125.27  3.000
 W4G  C08   C03  C04   119.51  3.000
 W4G  C08   C03  C02   119.66  3.000
 W4G  C04   C03  C02   120.82  3.000
 W4G  H041  C04  C05   120.03  3.000
 W4G  H041  C04  C03   119.64  3.000
 W4G  C05   C04  C03   120.34  3.000
 W4G  H051  C05  C06   120.08  3.000
 W4G  H051  C05  C04   118.97  3.000
 W4G  C06   C05  C04   120.95  3.000
 W4G  C19   C06  C07   121.19  3.000
 W4G  C19   C06  C05   120.25  3.000
 W4G  C07   C06  C05   118.56  3.000
 W4G  H071  C07  C08   117.82  3.000
 W4G  H071  C07  C06   121.05  3.000
 W4G  C08   C07  C06   121.13  3.000
 W4G  N09   C08  C07   118.79  3.000
 W4G  C07   C08  C03   119.51  3.000
 W4G  N09   C08  C03   121.69  3.000
 W4G  H101  C10  N11   114.89  3.000
 W4G  H101  C10  N09   119.18  3.000
 W4G  N11   C10  N09   125.93  3.000
 W4G  C18   C13  C14   119.05  3.000
 W4G  C14   C13  C12   120.41  3.000
 W4G  C18   C13  C12   120.53  3.000
 W4G  H141  C14  C15   119.24  3.000
 W4G  H141  C14  C13   120.23  3.000
 W4G  C15   C14  C13   120.53  3.000
 W4G  H151  C15  C16   120.16  3.000
 W4G  H151  C15  C14   119.74  3.000
 W4G  C16   C15  C14   120.10  3.000
 W4G  H161  C16  C17   120.22  3.000
 W4G  H161  C16  C15   120.13  3.000
 W4G  C17   C16  C15   119.66  3.000
 W4G  H171  C17  C18   119.76  3.000
 W4G  H171  C17  C16   120.14  3.000
 W4G  C18   C17  C16   120.09  3.000
 W4G  H181  C18  C17   119.72  3.000
 W4G  H181  C18  C13   119.71  3.000
 W4G  C17   C18  C13   120.57  3.000
 W4G  C23   C19  C20   103.48  3.000
 W4G  C20   C19  C06   128.45  3.000
 W4G  C23   C19  C06   128.07  3.000
 W4G  H201  C20  N21   119.76  3.000
 W4G  H201  C20  C19   128.52  3.000
 W4G  N21   C20  C19   111.72  3.000
 W4G  H231  C23  N22   121.38  3.000
 W4G  H231  C23  C19   132.07  3.000
 W4G  N22   C23  C19   106.55  3.000
 W4G  C10   N09  C08   117.13  3.000
 W4G  C12   N11  C10   120.03  3.000
 W4G  C10   N11  C02   121.70  3.000
 W4G  C12   N11  C02   118.27  3.000
 W4G  N22   N21  C20   104.87  3.000
 W4G  H221  N22  N21   119.90  3.000
 W4G  H221  N22  C23   126.71  3.000
 W4G  N21   N22  C23   113.38  3.000
 W4G  H121  C12  H122  107.01  3.000
 W4G  H121  C12  N11   109.07  3.000
 W4G  H122  C12  N11   107.04  3.000
 W4G  H121  C12  C13   110.80  3.000
 W4G  H122  C12  C13   110.37  3.000
 W4G  N11   C12  C13   112.34  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
 W4G  CONST_01  C06   C05  C04  C03    0.00   0.0  0
 W4G  CONST_02  C06   C07  C08  C03    0.00   0.0  0
 W4G  CONST_03  C07   C08  C03  C04    0.00   0.0  0
 W4G  CONST_04  C07   C06  C05  C04    0.00   0.0  0
 W4G  CONST_05  C19   C06  C05  C04  180.00   0.0  0
 W4G  CONST_06  C08   C03  C04  C05    0.00   0.0  0
 W4G  CONST_07  C08   C07  C06  C05    0.00   0.0  0
 W4G  CONST_08  C23   C19  C06  C05  180.00   0.0  0
 W4G  CONST_09  C20   C19  C06  C05    0.00   0.0  0
 W4G  CONST_10  N22   C23  C19  C06  180.00   0.0  0
 W4G  CONST_11  N21   C20  C19  C06  180.00   0.0  0
 W4G  CONST_12  C23   C19  C06  C07    0.00   0.0  0
 W4G  CONST_13  C20   C19  C06  C07  180.00   0.0  0
 W4G  CONST_14  C19   C06  C07  C08  180.00   0.0  0
 W4G  CONST_15  C16   C17  C18  C13    0.00   0.0  0
 W4G  CONST_16  C16   C15  C14  C13    0.00   0.0  0
 W4G  CONST_17  C17   C16  C15  C14    0.00   0.0  0
 W4G  CONST_18  C17   C18  C13  C14    0.00   0.0  0
 W4G  CONST_19  C18   C17  C16  C15    0.00   0.0  0
 W4G  CONST_20  C18   C13  C14  C15    0.00   0.0  0
 W4G  CONST_21  N21   N22  C23  C19    0.00   0.0  0
 W4G  CONST_22  N22   N21  C20  C19    0.00   0.0  0
 W4G  CONST_23  N22   C23  C19  C20    0.00   0.0  0
 W4G  CONST_24  C23   N22  N21  C20    0.00   0.0  0
 W4G  CONST_25  N21   C20  C19  C23    0.00   0.0  0
 W4G  CONST_26  N09   C10  N11  C02    0.00   0.0  0
 W4G  CONST_27  C10   N11  C02  C03    0.00   0.0  0
 W4G  CONST_28  N11   C10  N09  C08    0.00   0.0  0
 W4G  CONST_29  C17   C18  C13  C12  180.00   0.0  0
 W4G  CONST_30  C15   C14  C13  C12  180.00   0.0  0
 W4G  CONST_31  C12   N11  C02  C03  180.00   0.0  0
 W4G  CONST_32  O01   C02  N11  C10  180.00   0.0  0
 W4G  CONST_33  N09   C10  N11  C12  180.00   0.0  0
 W4G  CONST_34  H041  C04  C03  C02    0.00   0.0  0
 W4G  CONST_35  H051  C05  C04  C03  180.00   0.0  0
 W4G  CONST_36  H071  C07  C08  C03  180.00   0.0  0
 W4G  CONST_37  H231  C23  C19  C06    0.00   0.0  0
 W4G  CONST_38  H201  C20  C19  C06    0.00   0.0  0
 W4G  CONST_39  H171  C17  C18  C13  180.00   0.0  0
 W4G  CONST_40  H151  C15  C14  C13  180.00   0.0  0
 W4G  CONST_41  H161  C16  C15  C14  180.00   0.0  0
 W4G  CONST_42  H181  C18  C13  C14  180.00   0.0  0
 W4G  CONST_43  H141  C14  C15  C16  180.00   0.0  0
 W4G  CONST_44  H221  N22  C23  C19  180.00   0.0  0
 W4G  CONST_45  H101  C10  N11  C02  180.00   0.0  0
 W4G  CONST_46  O01   C02  N11  C12    0.00   0.0  0
 W4G  Var_01    C13   C12  N11  C02  -71.91  30.0  2
 W4G  Var_02    N11   C12  C13  C14  -57.74  30.0  2

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
 W4G  plan-1  C06   0.020
 W4G  plan-1  C19   0.020
 W4G  plan-1  C20   0.020
 W4G  plan-1  C23   0.020
 W4G  plan-1  N21   0.020
 W4G  plan-1  N22   0.020
 W4G  plan-1  H201  0.020
 W4G  plan-1  H231  0.020
 W4G  plan-1  H221  0.020
 W4G  plan-2  C13   0.020
 W4G  plan-2  C14   0.020
 W4G  plan-2  C15   0.020
 W4G  plan-2  C16   0.020
 W4G  plan-2  C17   0.020
 W4G  plan-2  C18   0.020
 W4G  plan-2  H141  0.020
 W4G  plan-2  H151  0.020
 W4G  plan-2  H161  0.020
 W4G  plan-2  H171  0.020
 W4G  plan-2  H181  0.020
 W4G  plan-2  C12   0.020
 W4G  plan-3  C02   0.020
 W4G  plan-3  C03   0.020
 W4G  plan-3  C04   0.020
 W4G  plan-3  C05   0.020
 W4G  plan-3  C06   0.020
 W4G  plan-3  C07   0.020
 W4G  plan-3  C08   0.020
 W4G  plan-3  C10   0.020
 W4G  plan-3  C19   0.020
 W4G  plan-3  N09   0.020
 W4G  plan-3  N11   0.020
 W4G  plan-3  O01   0.020
 W4G  plan-3  H041  0.020
 W4G  plan-3  H051  0.020
 W4G  plan-3  H071  0.020
 W4G  plan-3  H101  0.020
 W4G  plan-3  C12   0.020

