# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:55:46 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-(4-acetylphenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(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
 F36  F36  2-(4-acetylphenyl)quinazolin-4(3H)-one  ligand  32  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F36
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
 F36  O1   O  O     0  -0.447  -2.9204  -2.7013  -0.5437
 F36  C13  C  CR6   0   0.541  -2.4719  -1.5931  -0.3174
 F36  N1   N  NR16  0  -0.727  -1.1123  -1.3727  -0.2579
 F36  C6   C  CR6   0   0.491  -0.5374  -0.1608  -0.0087
 F36  C3   C  CR6   0   0.018   0.9366  -0.1012   0.0359
 F36  C2   C  CR16  0  -0.282   1.7103  -1.2135   0.3678
 F36  C1   C  CR16  0  -0.246   3.0893  -1.1204   0.4018
 F36  O    O  O     0  -0.388   5.8629  -0.8556   0.3854
 F36  C5   C  CR16  0  -0.271   2.9505   1.1934  -0.2217
 F36  C4   C  CR16  0  -0.250   1.5704   1.1058  -0.2510
 F36  N    N  N     0  -0.467  -1.2191   0.9119   0.1828
 F36  C7   C  CR66  0   0.265  -2.5886   0.8252   0.1347
 F36  C20  C  CR6   0  -0.028   3.7276   0.0820   0.1023
 F36  C8   C  CR66  0  -0.105  -3.2587  -0.3862  -0.0993
 F36  C12  C  CR16  0  -0.320  -3.3433   1.9899   0.3334
 F36  C11  C  CR16  0  -0.237  -4.7192   1.9365   0.2952
 F36  C10  C  CR16  0  -0.258  -5.3818   0.7264   0.0589
 F36  C9   C  CR16  0  -0.276  -4.6548  -0.4273  -0.1374
 F36  CAA  C  C     0   0.373   5.2195   0.1415   0.1357
 F36  C    C  CH3   0  -0.802   5.8850   1.4592  -0.1410
 F36  H1   H  HNR6  0   0.433  -0.5222  -2.1704  -0.4573
 F36  H4   H  HCR6  0   0.270   0.9810   1.9744  -0.5091
 F36  H2   H  HCR6  0   0.270   1.2517  -2.1582   0.6304
 F36  H5   H  HCR6  0   0.274   3.4113   2.1415  -0.4632
 F36  HA   H  HCR6  0   0.274   3.6709  -1.9916   0.6704
 F36  H12  H  HCR6  0   0.268  -2.8259   2.9222   0.5184
 F36  H9   H  HCR6  0   0.270  -5.1575  -1.3670  -0.3243
 F36  H11  H  HCR6  0   0.271  -5.2943   2.8398   0.4518
 F36  H10  H  HCR6  0   0.268  -6.4625   0.6991   0.0317
 F36  HC1  H  HCH3  0   0.270   5.5898   1.8536  -1.1145
 F36  HC2  H  HCH3  0   0.273   5.5950   2.2005   0.6063
 F36  HC3  H  HCH3  0   0.273   6.9663   1.3474  -0.1205

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
 F36  O1   C13  double    1.217  0.020  1.217
 F36  C13  N1   single    1.379  0.020  1.379
 F36  C13  C8   single    1.457  0.020  1.457
 F36  N1   C6   single    1.364  0.020  1.364
 F36  C6   C3   single    1.476  0.020  1.476
 F36  C6   N    double    1.285  0.020  1.285
 F36  C3   C4   aromatic  1.393  0.020  1.393
 F36  C3   C2   aromatic  1.395  0.020  1.395
 F36  C4   C5   aromatic  1.383  0.020  1.383
 F36  C5   C20  aromatic  1.394  0.020  1.394
 F36  O    CAA  double    1.213  0.020  1.213
 F36  C1   C2   aromatic  1.383  0.020  1.383
 F36  C1   C20  aromatic  1.394  0.020  1.394
 F36  N    C7   single    1.373  0.020  1.373
 F36  C7   C8   aromatic  1.404  0.020  1.404
 F36  C7   C12  aromatic  1.402  0.020  1.402
 F36  C8   C9   aromatic  1.397  0.020  1.397
 F36  C20  CAA  single    1.493  0.020  1.493
 F36  C12  C11  aromatic  1.378  0.020  1.378
 F36  C11  C10  aromatic  1.400  0.020  1.400
 F36  C10  C9   aromatic  1.378  0.020  1.378
 F36  CAA  C    single    1.502  0.020  1.502
 F36  N1   H1   single    0.860  0.020  1.020
 F36  C4   H4   single    0.930  0.020  1.080
 F36  C2   H2   single    0.930  0.020  1.080
 F36  C5   H5   single    0.930  0.020  1.080
 F36  C1   HA   single    0.930  0.020  1.080
 F36  C12  H12  single    0.930  0.020  1.080
 F36  C9   H9   single    0.930  0.020  1.080
 F36  C11  H11  single    0.930  0.020  1.080
 F36  C10  H10  single    0.930  0.020  1.080
 F36  C    HC1  single    0.970  0.020  1.090
 F36  C    HC2  single    0.970  0.020  1.090
 F36  C    HC3  single    0.970  0.020  1.090

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
 F36  C8   C13  N1   113.18  3.000
 F36  C8   C13  O1   125.68  3.000
 F36  N1   C13  O1   121.14  3.000
 F36  H1   N1   C6   119.36  3.000
 F36  H1   N1   C13  116.14  3.000
 F36  C6   N1   C13  124.43  3.000
 F36  N    C6   C3   119.44  3.000
 F36  N    C6   N1   123.03  3.000
 F36  C3   C6   N1   117.53  3.000
 F36  C4   C3   C2   119.17  3.000
 F36  C2   C3   C6   121.93  3.000
 F36  C4   C3   C6   118.89  3.000
 F36  H2   C2   C1   118.38  3.000
 F36  H2   C2   C3   121.24  3.000
 F36  C1   C2   C3   120.36  3.000
 F36  HA   C1   C20  120.14  3.000
 F36  HA   C1   C2   119.23  3.000
 F36  C20  C1   C2   120.63  3.000
 F36  H5   C5   C20  120.88  3.000
 F36  H5   C5   C4   118.42  3.000
 F36  C20  C5   C4   120.70  3.000
 F36  H4   C4   C5   119.88  3.000
 F36  H4   C4   C3   119.82  3.000
 F36  C5   C4   C3   120.30  3.000
 F36  C7   N    C6   118.11  3.000
 F36  C12  C7   C8   118.92  3.000
 F36  C12  C7   N    118.65  3.000
 F36  C8   C7   N    122.43  3.000
 F36  CAA  C20  C5   122.02  3.000
 F36  CAA  C20  C1   119.14  3.000
 F36  C5   C20  C1   118.84  3.000
 F36  C9   C8   C7   120.45  3.000
 F36  C9   C8   C13  120.74  3.000
 F36  C7   C8   C13  118.81  3.000
 F36  H12  C12  C11  121.04  3.000
 F36  H12  C12  C7   118.86  3.000
 F36  C11  C12  C7   120.10  3.000
 F36  H11  C11  C10  119.64  3.000
 F36  H11  C11  C12  119.63  3.000
 F36  C10  C11  C12  120.73  3.000
 F36  H10  C10  C9   120.17  3.000
 F36  H10  C10  C11  119.95  3.000
 F36  C9   C10  C11  119.88  3.000
 F36  H9   C9   C10  120.45  3.000
 F36  H9   C9   C8   119.64  3.000
 F36  C10  C9   C8   119.92  3.000
 F36  C    CAA  C20  118.26  3.000
 F36  C    CAA  O    121.62  3.000
 F36  C20  CAA  O    120.13  3.000
 F36  HC3  C    HC2  108.73  3.000
 F36  HC3  C    HC1  108.85  3.000
 F36  HC2  C    HC1  107.06  3.000
 F36  HC3  C    CAA  110.30  3.000
 F36  HC2  C    CAA  110.61  3.000
 F36  HC1  C    CAA  111.20  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
 F36  CONST_01  C20  C5   C4   C3     0.00   0.0  0
 F36  CONST_02  C20  C1   C2   C3     0.00   0.0  0
 F36  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 F36  CONST_04  C5   C20  C1   C2     0.00   0.0  0
 F36  CONST_05  C4   C3   C2   C1     0.00   0.0  0
 F36  CONST_06  C4   C5   C20  C1     0.00   0.0  0
 F36  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 F36  CONST_08  C10  C11  C12  C7     0.00   0.0  0
 F36  CONST_09  C11  C12  C7   C8     0.00   0.0  0
 F36  CONST_10  C11  C10  C9   C8     0.00   0.0  0
 F36  CONST_11  C9   C8   C7   C12    0.00   0.0  0
 F36  CONST_12  C9   C10  C11  C12    0.00   0.0  0
 F36  CONST_13  C5   C4   C3   C6   180.00   0.0  0
 F36  CONST_14  C1   C2   C3   C6   180.00   0.0  0
 F36  CONST_15  C3   C6   N1   C13  180.00   0.0  0
 F36  CONST_16  N    C6   N1   C13    0.00   0.0  0
 F36  CONST_17  C7   N    C6   N1     0.00   0.0  0
 F36  CONST_18  C8   C13  N1   C6     0.00   0.0  0
 F36  CONST_19  C7   N    C6   C3   180.00   0.0  0
 F36  CONST_20  CAA  C20  C1   C2   180.00   0.0  0
 F36  CONST_21  CAA  C20  C5   C4   180.00   0.0  0
 F36  CONST_22  C6   N1   C13  O1   180.00   0.0  0
 F36  CONST_23  H9   C9   C8   C13    0.00   0.0  0
 F36  CONST_24  H4   C4   C3   C6     0.00   0.0  0
 F36  CONST_25  H2   C2   C3   C6     0.00   0.0  0
 F36  CONST_26  H5   C5   C4   C3   180.00   0.0  0
 F36  CONST_27  HA   C1   C2   C3   180.00   0.0  0
 F36  CONST_28  H12  C12  C7   N      0.00   0.0  0
 F36  CONST_29  H11  C11  C12  C7   180.00   0.0  0
 F36  CONST_30  H10  C10  C9   C8   180.00   0.0  0
 F36  CONST_31  H1   N1   C6   C3     0.00   0.0  0
 F36  Var_01    C4   C3   C6   N1   154.43  30.0  2
 F36  Var_02    O    CAA  C20  C1     1.98  30.0  2
 F36  Var_03    HC1  C    CAA  C20  -57.02  30.0  3

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
 F36  plan-1  C6   0.020
 F36  plan-1  C3   0.020
 F36  plan-1  C2   0.020
 F36  plan-1  C1   0.020
 F36  plan-1  C5   0.020
 F36  plan-1  C4   0.020
 F36  plan-1  C20  0.020
 F36  plan-1  CAA  0.020
 F36  plan-1  H4   0.020
 F36  plan-1  H2   0.020
 F36  plan-1  H5   0.020
 F36  plan-1  HA   0.020
 F36  plan-2  O1   0.020
 F36  plan-2  C13  0.020
 F36  plan-2  N1   0.020
 F36  plan-2  C6   0.020
 F36  plan-2  C3   0.020
 F36  plan-2  N    0.020
 F36  plan-2  C7   0.020
 F36  plan-2  C8   0.020
 F36  plan-2  C12  0.020
 F36  plan-2  C11  0.020
 F36  plan-2  C10  0.020
 F36  plan-2  C9   0.020
 F36  plan-2  H1   0.020
 F36  plan-2  H12  0.020
 F36  plan-2  H9   0.020
 F36  plan-2  H11  0.020
 F36  plan-2  H10  0.020
 F36  plan-3  O    0.020
 F36  plan-3  C20  0.020
 F36  plan-3  CAA  0.020
 F36  plan-3  C    0.020

