# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:34:59 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: benzyl formate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=COCc1ccccc1
#
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
 BZO  BZO  'benzyl formate           '  ligand  18  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BZO
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
 BZO  C1   C  C1    0   0.309  -3.0447  -0.0473  -0.0879
 BZO  O1   O  O     0  -0.419  -3.8494  -0.0534   0.8015
 BZO  O2   O  O2    0  -0.417  -1.7463   0.0080   0.1538
 BZO  C2   C  CH2   0  -0.261  -0.8734   0.0226  -0.9939
 BZO  C3   C  CR6   0   0.079   0.5361   0.0045  -0.4926
 BZO  C4   C  CR16  0  -0.285   1.1707  -1.2037  -0.2178
 BZO  C5   C  CR16  0  -0.242   2.4666  -1.2210   0.2780
 BZO  C6   C  CR16  0  -0.259   3.1394  -0.0271   0.5063
 BZO  C7   C  CR16  0  -0.242   2.5132   1.1822   0.2346
 BZO  C8   C  CR16  0  -0.286   1.2165   1.1961  -0.2611
 BZO  H11  H  H     0   0.203  -3.3153  -0.0875  -1.1542
 BZO  H21  H  HCH2  0   0.263  -1.0758  -0.8496  -1.6192
 BZO  H22  H  HCH2  0   0.263  -1.0652   0.9205  -1.5845
 BZO  H4   H  HCR6  0   0.257   0.6525  -2.1378  -0.3993
 BZO  H5   H  HCR6  0   0.260   2.9524  -2.1656   0.4840
 BZO  H6   H  HCR6  0   0.260   4.1509  -0.0401   0.8912
 BZO  H7   H  HCR6  0   0.260   3.0342   2.1148   0.4072
 BZO  H8   H  HCR6  0   0.258   0.7333   2.1419  -0.4753

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
 BZO  C1  O1   double    1.199  0.020  1.199
 BZO  C1  O2   single    1.322  0.020  1.322
 BZO  C1  H11  single    0.930  0.020  1.080
 BZO  O2  C2   single    1.442  0.020  1.442
 BZO  C2  C3   single    1.496  0.020  1.496
 BZO  C2  H21  single    0.970  0.020  1.090
 BZO  C2  H22  single    0.970  0.020  1.090
 BZO  C3  C4   aromatic  1.392  0.020  1.392
 BZO  C3  C8   aromatic  1.392  0.020  1.392
 BZO  C4  C5   aromatic  1.388  0.020  1.388
 BZO  C4  H4   single    0.930  0.020  1.080
 BZO  C5  C6   aromatic  1.389  0.020  1.389
 BZO  C5  H5   single    0.930  0.020  1.080
 BZO  C6  C7   aromatic  1.389  0.020  1.389
 BZO  C6  H6   single    0.930  0.020  1.080
 BZO  C7  C8   aromatic  1.388  0.020  1.388
 BZO  C7  H7   single    0.930  0.020  1.080
 BZO  C8  H8   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
 BZO  H11  C1  O2   114.84  3.000
 BZO  H11  C1  O1   123.59  3.000
 BZO  O2   C1  O1   121.57  3.000
 BZO  C2   O2  C1   116.71  3.000
 BZO  H22  C2  H21  108.33  3.000
 BZO  H22  C2  C3   110.90  3.000
 BZO  H21  C2  C3   110.91  3.000
 BZO  H22  C2  O2   109.42  3.000
 BZO  H21  C2  O2   109.60  3.000
 BZO  C3   C2  O2   107.67  3.000
 BZO  C8   C3  C4   119.18  3.000
 BZO  C8   C3  C2   120.40  3.000
 BZO  C4   C3  C2   120.40  3.000
 BZO  H4   C4  C5   119.72  3.000
 BZO  H4   C4  C3   119.81  3.000
 BZO  C5   C4  C3   120.47  3.000
 BZO  H5   C5  C6   120.10  3.000
 BZO  H5   C5  C4   119.88  3.000
 BZO  C6   C5  C4   120.02  3.000
 BZO  H6   C6  C7   120.10  3.000
 BZO  H6   C6  C5   120.05  3.000
 BZO  C7   C6  C5   119.85  3.000
 BZO  H7   C7  C8   119.87  3.000
 BZO  H7   C7  C6   120.14  3.000
 BZO  C8   C7  C6   119.99  3.000
 BZO  H8   C8  C7   119.73  3.000
 BZO  H8   C8  C3   119.77  3.000
 BZO  C7   C8  C3   120.50  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
 BZO  CONST_01  C6   C5  C4  C3     0.00   0.0  0
 BZO  CONST_02  C6   C7  C8  C3     0.00   0.0  0
 BZO  CONST_03  C7   C8  C3  C4     0.00   0.0  0
 BZO  CONST_04  C7   C6  C5  C4     0.00   0.0  0
 BZO  CONST_05  C8   C3  C4  C5     0.00   0.0  0
 BZO  CONST_06  C8   C7  C6  C5     0.00   0.0  0
 BZO  CONST_07  C5   C4  C3  C2   180.00   0.0  0
 BZO  CONST_08  C7   C8  C3  C2   180.00   0.0  0
 BZO  CONST_09  H5   C5  C4  C3   180.00   0.0  0
 BZO  CONST_10  H7   C7  C8  C3   180.00   0.0  0
 BZO  CONST_11  H8   C8  C3  C4   180.00   0.0  0
 BZO  CONST_12  H6   C6  C5  C4   180.00   0.0  0
 BZO  CONST_13  H4   C4  C5  C6   180.00   0.0  0
 BZO  Var_01    C4   C3  C2  O2    86.96  30.0  2
 BZO  Var_02    C3   C2  O2  C1  -176.70  30.0  3
 BZO  Var_03    H11  C1  O2  C2     0.64  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
 BZO  plan-1  C2   0.020
 BZO  plan-1  C3   0.020
 BZO  plan-1  C4   0.020
 BZO  plan-1  C5   0.020
 BZO  plan-1  C6   0.020
 BZO  plan-1  C7   0.020
 BZO  plan-1  C8   0.020
 BZO  plan-1  H4   0.020
 BZO  plan-1  H5   0.020
 BZO  plan-1  H6   0.020
 BZO  plan-1  H7   0.020
 BZO  plan-1  H8   0.020
 BZO  plan-2  C1   0.020
 BZO  plan-2  O1   0.020
 BZO  plan-2  O2   0.020
 BZO  plan-2  H11  0.020

