# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:58:00 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: benzyl benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(OCc1ccccc1)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
 BZM  BZM  'benzyl benzoate          '  ligand  28  16  .  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_BZM
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
 BZM  C8   C  CH2   0  -0.252  -1.4390  -0.0247   1.2421
 BZM  O8   O  O2    0  -0.454  -0.6084  -0.0288   0.0691
 BZM  C7   C  C     0   0.605  -1.2099  -0.0139  -1.1096
 BZM  O7   O  O     0  -0.451  -2.4103  -0.0036  -1.2464
 BZM  C6   C  CR6   0  -0.081  -0.2497  -0.0114  -2.2427
 BZM  C1   C  CR16  0  -0.256  -0.7622   0.0019  -3.5391
 BZM  C5   C  CR16  0  -0.268   1.1311  -0.0207  -2.0472
 BZM  C2   C  CR16  0  -0.241   0.0942   0.0064  -4.6280
 BZM  C4   C  CR16  0  -0.241   1.9847  -0.0163  -3.1397
 BZM  C3   C  CR16  0  -0.244   1.4692  -0.0028  -4.4292
 BZM  C9   C  CR6   0   0.081  -0.5256  -0.0118   2.4285
 BZM  C14  C  CR16  0  -0.290  -0.0878   1.1943   2.9679
 BZM  C10  C  CR16  0  -0.290  -0.0898  -1.2054   2.9963
 BZM  C13  C  CR16  0  -0.242   0.7685   1.2084   4.0602
 BZM  C11  C  CR16  0  -0.242   0.7665  -1.1952   4.0887
 BZM  C12  C  CR16  0  -0.261   1.1973   0.0127   4.6223
 BZM  H82  H  HCH2  0   0.256  -2.0836   0.8562   1.2345
 BZM  H81  H  HCH2  0   0.256  -2.0742  -0.9126   1.2459
 BZM  H1   H  HCR6  0   0.263  -1.8325   0.0091  -3.6955
 BZM  H5   H  HCR6  0   0.264   1.5472  -0.0311  -1.0493
 BZM  H2   H  HCR6  0   0.265  -0.3098   0.0171  -5.6316
 BZM  H4   H  HCR6  0   0.266   3.0552  -0.0231  -2.9841
 BZM  H3   H  HCR6  0   0.268   2.1394   0.0007  -5.2787
 BZM  H14  H  HCR6  0   0.256  -0.4235   2.1297   2.5357
 BZM  H10  H  HCR6  0   0.256  -0.4265  -2.1502   2.5861
 BZM  H13  H  HCR6  0   0.259   1.0947   2.1526   4.4764
 BZM  H11  H  HCR6  0   0.259   1.0928  -2.1298   4.5262
 BZM  H12  H  HCR6  0   0.260   1.8623   0.0220   5.4761

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
 BZM  C8   O8   single    1.437  0.020  1.437
 BZM  C8   C9   single    1.497  0.020  1.497
 BZM  C8   H82  single    0.970  0.020  1.090
 BZM  C8   H81  single    0.970  0.020  1.090
 BZM  O8   C7   single    1.323  0.020  1.323
 BZM  C7   O7   double    1.208  0.020  1.208
 BZM  C7   C6   single    1.485  0.020  1.485
 BZM  C6   C1   aromatic  1.394  0.020  1.394
 BZM  C6   C5   aromatic  1.395  0.020  1.395
 BZM  C1   C2   aromatic  1.385  0.020  1.385
 BZM  C1   H1   single    0.930  0.020  1.080
 BZM  C5   C4   aromatic  1.386  0.020  1.386
 BZM  C5   H5   single    0.930  0.020  1.080
 BZM  C2   C3   aromatic  1.389  0.020  1.389
 BZM  C2   H2   single    0.930  0.020  1.080
 BZM  C4   C3   aromatic  1.389  0.020  1.389
 BZM  C4   H4   single    0.930  0.020  1.080
 BZM  C3   H3   single    0.930  0.020  1.080
 BZM  C9   C14  aromatic  1.392  0.020  1.392
 BZM  C9   C10  aromatic  1.392  0.020  1.392
 BZM  C14  C13  aromatic  1.388  0.020  1.388
 BZM  C14  H14  single    0.930  0.020  1.080
 BZM  C10  C11  aromatic  1.388  0.020  1.388
 BZM  C10  H10  single    0.930  0.020  1.080
 BZM  C13  C12  aromatic  1.389  0.020  1.389
 BZM  C13  H13  single    0.930  0.020  1.080
 BZM  C11  C12  aromatic  1.389  0.020  1.389
 BZM  C11  H11  single    0.930  0.020  1.080
 BZM  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
 BZM  H81  C8   H82  108.22  3.000
 BZM  H81  C8   C9   111.05  3.000
 BZM  H82  C8   C9   111.03  3.000
 BZM  H81  C8   O8   109.68  3.000
 BZM  H82  C8   O8   109.75  3.000
 BZM  C9   C8   O8   107.11  3.000
 BZM  C7   O8   C8   117.66  3.000
 BZM  C6   C7   O7   123.77  3.000
 BZM  C6   C7   O8   112.68  3.000
 BZM  O7   C7   O8   123.54  3.000
 BZM  C5   C6   C1   119.64  3.000
 BZM  C5   C6   C7   122.21  3.000
 BZM  C1   C6   C7   118.15  3.000
 BZM  H1   C1   C2   119.86  3.000
 BZM  H1   C1   C6   119.89  3.000
 BZM  C2   C1   C6   120.24  3.000
 BZM  H5   C5   C4   119.36  3.000
 BZM  H5   C5   C6   120.70  3.000
 BZM  C4   C5   C6   119.94  3.000
 BZM  H2   C2   C3   120.16  3.000
 BZM  H2   C2   C1   119.89  3.000
 BZM  C3   C2   C1   119.95  3.000
 BZM  H4   C4   C3   120.06  3.000
 BZM  H4   C4   C5   119.73  3.000
 BZM  C3   C4   C5   120.21  3.000
 BZM  H3   C3   C4   119.94  3.000
 BZM  H3   C3   C2   120.04  3.000
 BZM  C4   C3   C2   120.02  3.000
 BZM  C10  C9   C14  119.12  3.000
 BZM  C10  C9   C8   120.45  3.000
 BZM  C14  C9   C8   120.42  3.000
 BZM  H14  C14  C13  119.75  3.000
 BZM  H14  C14  C9   119.73  3.000
 BZM  C13  C14  C9   120.52  3.000
 BZM  H10  C10  C11  119.74  3.000
 BZM  H10  C10  C9   119.74  3.000
 BZM  C11  C10  C9   120.52  3.000
 BZM  H13  C13  C12  120.15  3.000
 BZM  H13  C13  C14  119.83  3.000
 BZM  C12  C13  C14  120.01  3.000
 BZM  H11  C11  C12  120.15  3.000
 BZM  H11  C11  C10  119.85  3.000
 BZM  C12  C11  C10  120.01  3.000
 BZM  H12  C12  C11  120.07  3.000
 BZM  H12  C12  C13  120.10  3.000
 BZM  C11  C12  C13  119.82  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
 BZM  CONST_01  C3   C2   C1   C6      0.00   0.0  0
 BZM  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 BZM  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 BZM  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 BZM  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 BZM  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 BZM  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 BZM  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 BZM  CONST_09  C11  C10  C9   C14     0.00   0.0  0
 BZM  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 BZM  CONST_11  C13  C14  C9   C10     0.00   0.0  0
 BZM  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 BZM  CONST_13  C13  C14  C9   C8    180.00   0.0  0
 BZM  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 BZM  CONST_15  C2   C1   C6   C7    180.00   0.0  0
 BZM  CONST_16  C4   C5   C6   C7    180.00   0.0  0
 BZM  CONST_17  H2   C2   C1   C6    180.00   0.0  0
 BZM  CONST_18  H4   C4   C5   C6    180.00   0.0  0
 BZM  CONST_19  H5   C5   C6   C1    180.00   0.0  0
 BZM  CONST_20  H3   C3   C2   C1    180.00   0.0  0
 BZM  CONST_21  H1   C1   C6   C5    180.00   0.0  0
 BZM  CONST_22  H13  C13  C14  C9    180.00   0.0  0
 BZM  CONST_23  H11  C11  C10  C9    180.00   0.0  0
 BZM  CONST_24  H10  C10  C9   C14   180.00   0.0  0
 BZM  CONST_25  H12  C12  C13  C14   180.00   0.0  0
 BZM  CONST_26  H14  C14  C9   C10   180.00   0.0  0
 BZM  Var_01    C14  C9   C8   O8     89.17  30.0  2
 BZM  Var_02    C1   C6   C7   O8    179.91  30.0  2
 BZM  Var_03    C6   C7   O8   C8    179.64  30.0  3
 BZM  Var_04    C9   C8   O8   C7   -178.72  30.0  1

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
 BZM  plan-1  C7   0.020
 BZM  plan-1  C6   0.020
 BZM  plan-1  C1   0.020
 BZM  plan-1  C5   0.020
 BZM  plan-1  C2   0.020
 BZM  plan-1  C4   0.020
 BZM  plan-1  C3   0.020
 BZM  plan-1  H1   0.020
 BZM  plan-1  H5   0.020
 BZM  plan-1  H2   0.020
 BZM  plan-1  H4   0.020
 BZM  plan-1  H3   0.020
 BZM  plan-2  C8   0.020
 BZM  plan-2  C9   0.020
 BZM  plan-2  C14  0.020
 BZM  plan-2  C10  0.020
 BZM  plan-2  C13  0.020
 BZM  plan-2  C11  0.020
 BZM  plan-2  C12  0.020
 BZM  plan-2  H14  0.020
 BZM  plan-2  H10  0.020
 BZM  plan-2  H13  0.020
 BZM  plan-2  H11  0.020
 BZM  plan-2  H12  0.020
 BZM  plan-3  O8   0.020
 BZM  plan-3  C7   0.020
 BZM  plan-3  O7   0.020
 BZM  plan-3  C6   0.020

