# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:58:20 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: diphenylmethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(c1ccccc1)c2ccccc2
#
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
 BZQ  BZQ  'diphenylmethanone        '  ligand  24  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BZQ
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
 BZQ  C1   C  CR16  0  -0.241   1.4452  -0.8319   2.6375
 BZQ  C2   C  CR16  0  -0.247   0.9097  -0.1904   3.7459
 BZQ  C3   C  CR16  0  -0.244  -0.2584   0.5536   3.6221
 BZQ  C4   C  CR16  0  -0.270  -0.8930   0.6484   2.3947
 BZQ  C5   C  CR6   0  -0.037  -0.3485   0.0246   1.2713
 BZQ  C6   C  CR16  0  -0.279   0.8249  -0.7174   1.4019
 BZQ  C7   C  C     0   0.361  -1.0783   0.1064  -0.0217
 BZQ  C8   C  CR16  0  -0.269  -0.8975  -0.4385  -2.4379
 BZQ  C9   C  CR6   0  -0.037  -0.3074   0.0991  -1.2932
 BZQ  C10  C  CR16  0  -0.279   0.9568   0.6810  -1.3841
 BZQ  C11  C  CR16  0  -0.241   1.6212   0.7222  -2.6015
 BZQ  C12  C  CR16  0  -0.247   1.0367   0.1659  -3.7309
 BZQ  C13  C  CR16  0  -0.244  -0.2221  -0.4188  -3.6466
 BZQ  O    O  O     0  -0.391  -2.2914   0.1808  -0.0384
 BZQ  H1   H  HCR6  0   0.266   2.3471  -1.4217   2.7329
 BZQ  H2   H  HCR6  0   0.267   1.3998  -0.2721   4.7074
 BZQ  H3   H  HCR6  0   0.265  -0.6747   1.0571   4.4847
 BZQ  H4   H  HCR6  0   0.264  -1.8053   1.2235   2.3025
 BZQ  H6   H  HCR6  0   0.272   1.2457  -1.2290   0.5459
 BZQ  H10  H  HCR6  0   0.272   1.4177   1.1245  -0.5111
 BZQ  H11  H  HCR6  0   0.266   2.5940   1.1913  -2.6670
 BZQ  H12  H  HCR6  0   0.267   1.5596   0.1912  -4.6782
 BZQ  H13  H  HCR6  0   0.265  -0.6780  -0.8529  -4.5266
 BZQ  H8   H  HCR6  0   0.264  -1.8800  -0.8885  -2.3770

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
 BZQ  C1   C2   aromatic  1.388  0.020  1.388
 BZQ  C1   C6   aromatic  1.387  0.020  1.387
 BZQ  C1   H1   single    0.930  0.020  1.080
 BZQ  C2   C3   aromatic  1.390  0.020  1.390
 BZQ  C2   H2   single    0.930  0.020  1.080
 BZQ  C3   C4   aromatic  1.385  0.020  1.385
 BZQ  C3   H3   single    0.930  0.020  1.080
 BZQ  C4   C5   aromatic  1.396  0.020  1.396
 BZQ  C4   H4   single    0.930  0.020  1.080
 BZQ  C5   C6   aromatic  1.394  0.020  1.394
 BZQ  C5   C7   single    1.487  0.020  1.487
 BZQ  C6   H6   single    0.930  0.020  1.080
 BZQ  C7   C9   single    1.487  0.020  1.487
 BZQ  C7   O    double    1.215  0.020  1.215
 BZQ  C8   C9   aromatic  1.396  0.020  1.396
 BZQ  C8   C13  aromatic  1.385  0.020  1.385
 BZQ  C8   H8   single    0.930  0.020  1.080
 BZQ  C9   C10  aromatic  1.395  0.020  1.395
 BZQ  C10  C11  aromatic  1.387  0.020  1.387
 BZQ  C10  H10  single    0.930  0.020  1.080
 BZQ  C11  C12  aromatic  1.388  0.020  1.388
 BZQ  C11  H11  single    0.930  0.020  1.080
 BZQ  C12  C13  aromatic  1.391  0.020  1.391
 BZQ  C12  H12  single    0.930  0.020  1.080
 BZQ  C13  H13  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
 BZQ  H1   C1   C6   119.76  3.000
 BZQ  H1   C1   C2   120.21  3.000
 BZQ  C6   C1   C2   120.04  3.000
 BZQ  H2   C2   C3   120.00  3.000
 BZQ  H2   C2   C1   119.99  3.000
 BZQ  C3   C2   C1   120.02  3.000
 BZQ  H3   C3   C4   119.89  3.000
 BZQ  H3   C3   C2   120.08  3.000
 BZQ  C4   C3   C2   120.03  3.000
 BZQ  H4   C4   C5   119.86  3.000
 BZQ  H4   C4   C3   119.87  3.000
 BZQ  C5   C4   C3   120.26  3.000
 BZQ  C7   C5   C6   121.58  3.000
 BZQ  C7   C5   C4   118.94  3.000
 BZQ  C6   C5   C4   119.39  3.000
 BZQ  H6   C6   C5   120.31  3.000
 BZQ  H6   C6   C1   119.44  3.000
 BZQ  C5   C6   C1   120.23  3.000
 BZQ  O    C7   C9   120.39  3.000
 BZQ  O    C7   C5   120.34  3.000
 BZQ  C9   C7   C5   119.27  3.000
 BZQ  H8   C8   C13  119.86  3.000
 BZQ  H8   C8   C9   119.86  3.000
 BZQ  C13  C8   C9   120.28  3.000
 BZQ  C10  C9   C8   119.38  3.000
 BZQ  C10  C9   C7   121.57  3.000
 BZQ  C8   C9   C7   118.95  3.000
 BZQ  H10  C10  C11  119.45  3.000
 BZQ  H10  C10  C9   120.30  3.000
 BZQ  C11  C10  C9   120.24  3.000
 BZQ  H11  C11  C12  120.20  3.000
 BZQ  H11  C11  C10  119.77  3.000
 BZQ  C12  C11  C10  120.03  3.000
 BZQ  H12  C12  C13  120.02  3.000
 BZQ  H12  C12  C11  119.96  3.000
 BZQ  C13  C12  C11  120.02  3.000
 BZQ  H13  C13  C12  120.06  3.000
 BZQ  H13  C13  C8   119.91  3.000
 BZQ  C12  C13  C8   120.03  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
 BZQ  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 BZQ  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 BZQ  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 BZQ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 BZQ  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 BZQ  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 BZQ  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 BZQ  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 BZQ  CONST_09  C12  C13  C8   C9     0.00   0.0  0
 BZQ  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 BZQ  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 BZQ  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 BZQ  CONST_13  C7   C5   C6   C1   180.00   0.0  0
 BZQ  CONST_14  C7   C5   C4   C3   180.00   0.0  0
 BZQ  CONST_15  C13  C8   C9   C7   180.00   0.0  0
 BZQ  CONST_16  C11  C10  C9   C7   180.00   0.0  0
 BZQ  CONST_17  H3   C3   C2   C1   180.00   0.0  0
 BZQ  CONST_18  H6   C6   C1   C2   180.00   0.0  0
 BZQ  CONST_19  H4   C4   C3   C2   180.00   0.0  0
 BZQ  CONST_20  H1   C1   C2   C3   180.00   0.0  0
 BZQ  CONST_21  H2   C2   C3   C4   180.00   0.0  0
 BZQ  CONST_22  H10  C10  C9   C8   180.00   0.0  0
 BZQ  CONST_23  H12  C12  C13  C8   180.00   0.0  0
 BZQ  CONST_24  H13  C13  C8   C9   180.00   0.0  0
 BZQ  CONST_25  H11  C11  C10  C9   180.00   0.0  0
 BZQ  CONST_26  H8   C8   C9   C10  180.00   0.0  0
 BZQ  Var_01    C9   C7   C5   C4   149.27  30.0  2
 BZQ  Var_02    C8   C9   C7   C5   150.28  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
 BZQ  plan-1  C1   0.020
 BZQ  plan-1  C2   0.020
 BZQ  plan-1  C3   0.020
 BZQ  plan-1  C4   0.020
 BZQ  plan-1  C5   0.020
 BZQ  plan-1  C6   0.020
 BZQ  plan-1  C7   0.020
 BZQ  plan-1  H1   0.020
 BZQ  plan-1  H2   0.020
 BZQ  plan-1  H3   0.020
 BZQ  plan-1  H4   0.020
 BZQ  plan-1  H6   0.020
 BZQ  plan-2  C7   0.020
 BZQ  plan-2  C8   0.020
 BZQ  plan-2  C9   0.020
 BZQ  plan-2  C10  0.020
 BZQ  plan-2  C11  0.020
 BZQ  plan-2  C12  0.020
 BZQ  plan-2  C13  0.020
 BZQ  plan-2  H10  0.020
 BZQ  plan-2  H11  0.020
 BZQ  plan-2  H12  0.020
 BZQ  plan-2  H13  0.020
 BZQ  plan-2  H8   0.020
 BZQ  plan-3  C5   0.020
 BZQ  plan-3  C7   0.020
 BZQ  plan-3  C9   0.020
 BZQ  plan-3  O    0.020

