# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:16:09 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: benzyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)OCc1ccccc1
#
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
 BGG  BGG  'benzyl hydrogen carbonate'  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGG
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
 BGG  C1   C  CR16   0  -0.288  -1.4793  -1.1387   0.0946
 BGG  C2   C  CR16   0  -0.243  -2.8004  -1.1956  -0.3231
 BGG  C3   C  CR16   0  -0.268  -3.5465  -0.0276  -0.4371
 BGG  C4   C  CR16   0  -0.241  -2.9620   1.1927  -0.1302
 BGG  C5   C  CR16   0  -0.307  -1.6368   1.2439   0.2873
 BGG  C6   C  CR6    0   0.079  -0.8819   0.0819   0.4057
 BGG  C7   C  CH2    0  -0.203   0.5591   0.1316   0.8295
 BGG  O12  O  O2     0  -0.514   1.3459  -0.1040  -0.3216
 BGG  C14  C  C      0   0.555   2.7243  -0.1793  -0.1530
 BGG  O15  O  O      0  -0.624   3.1708  -0.0294   0.9910
 BGG  O16  O  OC    -1  -0.627   3.3205  -0.3921  -1.2145
 BGG  H1   H  HCR6   0   0.249  -0.9065  -2.0545   0.1859
 BGG  H2   H  HCR6   0   0.254  -3.2518  -2.1512  -0.5571
 BGG  H3   H  HCR6   0   0.255  -4.5780  -0.0711  -0.7624
 BGG  H4   H  HCR6   0   0.254  -3.5354   2.1067  -0.2171
 BGG  H5   H  HCR6   0   0.250  -1.1875   2.2009   0.5247
 BGG  H71  H  HCH2   0   0.210   0.7820   1.1062   1.2758
 BGG  H72  H  HCH2   0   0.211   0.7448  -0.6250   1.5982

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
 BGG  C1   C2   aromatic  1.387  0.020  1.387
 BGG  C1   C6   aromatic  1.394  0.020  1.394
 BGG  C1   H1   single    0.930  0.020  1.080
 BGG  C2   C3   aromatic  1.391  0.020  1.391
 BGG  C2   H2   single    0.930  0.020  1.080
 BGG  C3   C4   aromatic  1.387  0.020  1.387
 BGG  C3   H3   single    0.930  0.020  1.080
 BGG  C4   C5   aromatic  1.390  0.020  1.390
 BGG  C4   H4   single    0.930  0.020  1.080
 BGG  C5   C6   aromatic  1.391  0.020  1.391
 BGG  C5   H5   single    0.930  0.020  1.080
 BGG  C6   C7   single    1.503  0.020  1.503
 BGG  C7   O12  single    1.414  0.020  1.414
 BGG  C7   H71  single    0.970  0.020  1.090
 BGG  C7   H72  single    0.970  0.020  1.090
 BGG  O12  C14  deloc     1.391  0.020  1.391
 BGG  C14  O15  deloc     1.237  0.020  1.237
 BGG  C14  O16  deloc     1.236  0.020  1.236

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
 BGG  H1   C1   C6   119.63  3.000
 BGG  H1   C1   C2   119.61  3.000
 BGG  C6   C1   C2   120.75  3.000
 BGG  H2   C2   C3   120.00  3.000
 BGG  H2   C2   C1   119.91  3.000
 BGG  C3   C2   C1   120.09  3.000
 BGG  H3   C3   C4   120.21  3.000
 BGG  H3   C3   C2   120.14  3.000
 BGG  C4   C3   C2   119.64  3.000
 BGG  H4   C4   C5   119.86  3.000
 BGG  H4   C4   C3   120.11  3.000
 BGG  C5   C4   C3   120.02  3.000
 BGG  H5   C5   C6   119.62  3.000
 BGG  H5   C5   C4   119.57  3.000
 BGG  C6   C5   C4   120.81  3.000
 BGG  C7   C6   C5   121.12  3.000
 BGG  C7   C6   C1   120.18  3.000
 BGG  C5   C6   C1   118.68  3.000
 BGG  H72  C7   H71  107.13  3.000
 BGG  H72  C7   O12  111.23  3.000
 BGG  H71  C7   O12  111.52  3.000
 BGG  H72  C7   C6   109.75  3.000
 BGG  H71  C7   C6   109.85  3.000
 BGG  O12  C7   C6   107.37  3.000
 BGG  C14  O12  C7   117.51  3.000
 BGG  O16  C14  O15  129.86  3.000
 BGG  O16  C14  O12  112.54  3.000
 BGG  O15  C14  O12  117.60  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
 BGG  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 BGG  CONST_02  C4   C5   C6   C1    0.00   0.0  0
 BGG  CONST_03  C5   C6   C1   C2    0.00   0.0  0
 BGG  CONST_04  C5   C4   C3   C2    0.00   0.0  0
 BGG  CONST_05  C6   C1   C2   C3    0.00   0.0  0
 BGG  CONST_06  C6   C5   C4   C3    0.00   0.0  0
 BGG  CONST_07  C7   C6   C1   C2  180.00   0.0  0
 BGG  CONST_08  C7   C6   C5   C4  180.00   0.0  0
 BGG  CONST_09  H3   C3   C2   C1  180.00   0.0  0
 BGG  CONST_10  H5   C5   C6   C1  180.00   0.0  0
 BGG  CONST_11  H4   C4   C3   C2  180.00   0.0  0
 BGG  CONST_12  H1   C1   C2   C3  180.00   0.0  0
 BGG  CONST_13  H2   C2   C3   C4  180.00   0.0  0
 BGG  CONST_14  O15  C14  O12  C7    0.00   0.0  0
 BGG  CONST_15  O16  C14  O12  C7  180.00   0.0  0
 BGG  Var_01    O12  C7   C6   C1   73.15  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
 BGG  plan-1  C1   0.020
 BGG  plan-1  C2   0.020
 BGG  plan-1  C3   0.020
 BGG  plan-1  C4   0.020
 BGG  plan-1  C5   0.020
 BGG  plan-1  C6   0.020
 BGG  plan-1  C7   0.020
 BGG  plan-1  H1   0.020
 BGG  plan-1  H2   0.020
 BGG  plan-1  H3   0.020
 BGG  plan-1  H4   0.020
 BGG  plan-1  H5   0.020
 BGG  plan-2  C7   0.020
 BGG  plan-2  O12  0.020
 BGG  plan-2  C14  0.020
 BGG  plan-2  O15  0.020
 BGG  plan-2  O16  0.020

