# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:27:42 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-(4-bromophenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 25F  25F  2-(4-bromophenyl)quinazolin-4(3H)-one  ligand  27  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_25F
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
 25F  C    C   CR6   0  -0.113  -3.0395   0.0834  -0.0162
 25F  N    N   N     0  -0.469   1.8770   0.9384  -0.1067
 25F  O    O   O     0  -0.448   3.6072  -2.6863   0.4799
 25F  BR   BR  BR    0  -0.025  -4.9190   0.2014  -0.0432
 25F  C1   C   CR16  0  -0.211  -2.2898   1.1961   0.3424
 25F  N1   N   NR16  0  -0.727   1.7883  -1.3593   0.2638
 25F  C2   C   CR16  0  -0.264  -0.9095   1.1035   0.3588
 25F  C3   C   CR6   0   0.024  -0.2705  -0.0917   0.0319
 25F  C4   C   CR16  0  -0.290  -1.0426  -1.1941  -0.3271
 25F  C5   C   CR16  0  -0.210  -2.4260  -1.1124  -0.3560
 25F  C6   C   CR6   0   0.488   1.2029  -0.1437   0.0591
 25F  C7   C   CR66  0   0.265   3.2474   0.8582  -0.0781
 25F  C8   C   CR66  0  -0.105   3.9273  -0.3563   0.1065
 25F  C9   C   CR16  0  -0.276   5.3240  -0.3909   0.1229
 25F  C10  C   CR16  0  -0.259   6.0422   0.7726  -0.0457
 25F  C11  C   CR16  0  -0.237   5.3700   1.9861  -0.2320
 25F  C12  C   CR16  0  -0.321   3.9933   2.0330  -0.2487
 25F  C13  C   CR6   0   0.541   3.1498  -1.5737   0.2961
 25F  H1   H   HCR6  0   0.288  -2.7665   2.1286   0.6120
 25F  HN1  H   HNR6  0   0.432   1.2064  -2.1665   0.4482
 25F  H2   H   HCR6  0   0.275  -0.3237   1.9679   0.6390
 25F  H4   H   HCR6  0   0.275  -0.5868  -2.1313  -0.6197
 25F  H5   H   HCR6  0   0.290  -3.0050  -1.9775  -0.6482
 25F  H9   H   HCR6  0   0.270   5.8345  -1.3333   0.2710
 25F  H10  H   HCR6  0   0.268   7.1233   0.7500  -0.0354
 25F  H11  H   HCR6  0   0.271   5.9383   2.8971  -0.3667
 25F  H12  H   HCR6  0   0.267   3.4686   2.9680  -0.3955

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
 25F  C    BR   single    1.883  0.020  1.883
 25F  C    C1   aromatic  1.389  0.020  1.389
 25F  C    C5   aromatic  1.386  0.020  1.386
 25F  N    C6   double    1.286  0.020  1.286
 25F  N    C7   single    1.373  0.020  1.373
 25F  O    C13  double    1.217  0.020  1.217
 25F  C1   C2   aromatic  1.384  0.020  1.384
 25F  N1   C6   single    1.365  0.020  1.365
 25F  N1   C13  single    1.379  0.020  1.379
 25F  C2   C3   aromatic  1.394  0.020  1.394
 25F  C3   C4   aromatic  1.393  0.020  1.393
 25F  C3   C6   single    1.475  0.020  1.475
 25F  C4   C5   aromatic  1.386  0.020  1.386
 25F  C7   C8   aromatic  1.404  0.020  1.404
 25F  C7   C12  aromatic  1.402  0.020  1.402
 25F  C8   C9   aromatic  1.397  0.020  1.397
 25F  C8   C13  single    1.457  0.020  1.457
 25F  C9   C10  aromatic  1.378  0.020  1.378
 25F  C10  C11  aromatic  1.400  0.020  1.400
 25F  C11  C12  aromatic  1.378  0.020  1.378
 25F  C1   H1   single    0.930  0.020  1.080
 25F  N1   HN1  single    0.860  0.020  1.020
 25F  C2   H2   single    0.930  0.020  1.080
 25F  C4   H4   single    0.930  0.020  1.080
 25F  C5   H5   single    0.930  0.020  1.080
 25F  C9   H9   single    0.930  0.020  1.080
 25F  C10  H10  single    0.930  0.020  1.080
 25F  C11  H11  single    0.930  0.020  1.080
 25F  C12  H12  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
 25F  C5   C    C1   121.04  3.000
 25F  C5   C    BR   119.48  3.000
 25F  C1   C    BR   119.48  3.000
 25F  C7   N    C6   118.14  3.000
 25F  H1   C1   C2   119.64  3.000
 25F  H1   C1   C    121.16  3.000
 25F  C2   C1   C    119.20  3.000
 25F  HN1  N1   C13  116.08  3.000
 25F  HN1  N1   C6   119.42  3.000
 25F  C13  N1   C6   124.45  3.000
 25F  H2   C2   C3   119.85  3.000
 25F  H2   C2   C1   119.35  3.000
 25F  C3   C2   C1   120.80  3.000
 25F  C6   C3   C4   122.05  3.000
 25F  C6   C3   C2   118.95  3.000
 25F  C4   C3   C2   119.00  3.000
 25F  H4   C4   C5   117.75  3.000
 25F  H4   C4   C3   121.43  3.000
 25F  C5   C4   C3   120.79  3.000
 25F  H5   C5   C4   119.53  3.000
 25F  H5   C5   C    121.30  3.000
 25F  C4   C5   C    119.17  3.000
 25F  C3   C6   N1   117.57  3.000
 25F  C3   C6   N    119.46  3.000
 25F  N1   C6   N    122.97  3.000
 25F  C12  C7   C8   118.89  3.000
 25F  C12  C7   N    118.66  3.000
 25F  C8   C7   N    122.45  3.000
 25F  C13  C8   C9   120.75  3.000
 25F  C13  C8   C7   118.78  3.000
 25F  C9   C8   C7   120.47  3.000
 25F  H9   C9   C10  120.42  3.000
 25F  H9   C9   C8   119.66  3.000
 25F  C10  C9   C8   119.92  3.000
 25F  H10  C10  C11  119.97  3.000
 25F  H10  C10  C9   120.16  3.000
 25F  C11  C10  C9   119.87  3.000
 25F  H11  C11  C12  119.64  3.000
 25F  H11  C11  C10  119.62  3.000
 25F  C12  C11  C10  120.74  3.000
 25F  H12  C12  C11  121.04  3.000
 25F  H12  C12  C7   118.85  3.000
 25F  C11  C12  C7   120.11  3.000
 25F  C8   C13  N1   113.21  3.000
 25F  C8   C13  O    125.67  3.000
 25F  N1   C13  O    121.13  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
 25F  CONST_01  C3   C2   C1   C     0.00   0.0  0
 25F  CONST_02  C3   C4   C5   C     0.00   0.0  0
 25F  CONST_03  C4   C5   C    C1    0.00   0.0  0
 25F  CONST_04  C4   C3   C2   C1    0.00   0.0  0
 25F  CONST_05  C5   C    C1   C2    0.00   0.0  0
 25F  CONST_06  C5   C4   C3   C2    0.00   0.0  0
 25F  CONST_07  C10  C9   C8   C7    0.00   0.0  0
 25F  CONST_08  C10  C11  C12  C7    0.00   0.0  0
 25F  CONST_09  C11  C12  C7   C8    0.00   0.0  0
 25F  CONST_10  C11  C10  C9   C8    0.00   0.0  0
 25F  CONST_11  C12  C7   C8   C9    0.00   0.0  0
 25F  CONST_12  C12  C11  C10  C9    0.00   0.0  0
 25F  CONST_13  C6   C3   C2   C1  180.00   0.0  0
 25F  CONST_14  C6   C3   C4   C5  180.00   0.0  0
 25F  CONST_15  C13  N1   C6   N     0.00   0.0  0
 25F  CONST_16  C7   N    C6   N1    0.00   0.0  0
 25F  CONST_17  C7   N    C6   C3  180.00   0.0  0
 25F  CONST_18  C13  N1   C6   C3  180.00   0.0  0
 25F  CONST_19  C8   C13  N1   C6    0.00   0.0  0
 25F  CONST_20  C2   C1   C    BR  180.00   0.0  0
 25F  CONST_21  C4   C5   C    BR  180.00   0.0  0
 25F  CONST_22  C6   N1   C13  O   180.00   0.0  0
 25F  CONST_23  H2   C2   C1   C   180.00   0.0  0
 25F  CONST_24  H4   C4   C5   C   180.00   0.0  0
 25F  CONST_25  H12  C12  C7   N     0.00   0.0  0
 25F  CONST_26  H5   C5   C    C1  180.00   0.0  0
 25F  CONST_27  H1   C1   C2   C3  180.00   0.0  0
 25F  CONST_28  H9   C9   C8   C7  180.00   0.0  0
 25F  CONST_29  H11  C11  C12  C7  180.00   0.0  0
 25F  CONST_30  H10  C10  C9   C8  180.00   0.0  0
 25F  CONST_31  HN1  N1   C6   N   180.00   0.0  0
 25F  Var_01    C2   C3   C6   N   -25.27  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
 25F  plan-1  C    0.020
 25F  plan-1  BR   0.020
 25F  plan-1  C1   0.020
 25F  plan-1  C2   0.020
 25F  plan-1  C3   0.020
 25F  plan-1  C4   0.020
 25F  plan-1  C5   0.020
 25F  plan-1  C6   0.020
 25F  plan-1  H1   0.020
 25F  plan-1  H2   0.020
 25F  plan-1  H4   0.020
 25F  plan-1  H5   0.020
 25F  plan-2  N    0.020
 25F  plan-2  O    0.020
 25F  plan-2  N1   0.020
 25F  plan-2  C3   0.020
 25F  plan-2  C6   0.020
 25F  plan-2  C7   0.020
 25F  plan-2  C8   0.020
 25F  plan-2  C9   0.020
 25F  plan-2  C10  0.020
 25F  plan-2  C11  0.020
 25F  plan-2  C12  0.020
 25F  plan-2  C13  0.020
 25F  plan-2  HN1  0.020
 25F  plan-2  H9   0.020
 25F  plan-2  H10  0.020
 25F  plan-2  H11  0.020
 25F  plan-2  H12  0.020

