# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:38:04 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
 P6S  P6S  'benzyl hydrogen carbonate'  ligand  18  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P6S
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
 P6S  C21  C  CH2    0  -0.203  -0.5586   0.1049  -0.8388
 P6S  C22  C  CR6    0   0.079   0.8815   0.0744  -0.4099
 P6S  C24  C  CR16   0  -0.241   2.9537   1.2098   0.1038
 P6S  C26  C  CR16   0  -0.243   2.8073  -1.1747   0.3489
 P6S  C19  C  C      0   0.555  -2.7242  -0.2212   0.1375
 P6S  C23  C  CR16   0  -0.308   1.6285   1.2434  -0.3155
 P6S  C25  C  CR16   0  -0.268   3.5456   0.0003   0.4384
 P6S  C27  C  CR16   0  -0.287   1.4861  -1.1353  -0.0709
 P6S  O20  O  O2     0  -0.514  -1.3475  -0.1272   0.3113
 P6S  O28  O  O      0  -0.624  -3.1675  -0.0871  -1.0098
 P6S  H7   H  HCH2   0   0.210  -0.7901   1.0724  -1.2962
 P6S  H8   H  HCH2   0   0.211  -0.7334  -0.6616  -1.6003
 P6S  H9   H  HCR6   0   0.254   3.5210   2.1292   0.1728
 P6S  H10  H  HCR6   0   0.254   3.2637  -2.1222   0.6051
 P6S  H20  H  HCR6   0   0.250   1.1733   2.1924  -0.5736
 P6S  H21  H  HCR6   0   0.255   4.5771  -0.0293   0.7654
 P6S  H22  H  HCR6   0   0.249   0.9200  -2.0569  -0.1443
 P6S  OXT  O  OC    -1  -0.627  -3.3226  -0.4318   1.1982

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
 P6S  C21  O20  single    1.414  0.020  1.414
 P6S  C21  C22  single    1.503  0.020  1.503
 P6S  C22  C27  aromatic  1.394  0.020  1.394
 P6S  C22  C23  aromatic  1.391  0.020  1.391
 P6S  C24  C25  aromatic  1.387  0.020  1.387
 P6S  C24  C23  aromatic  1.390  0.020  1.390
 P6S  C26  C27  aromatic  1.387  0.020  1.387
 P6S  C26  C25  aromatic  1.391  0.020  1.391
 P6S  C19  O20  deloc     1.391  0.020  1.391
 P6S  C19  O28  deloc     1.237  0.020  1.237
 P6S  C21  H7   single    0.970  0.020  1.090
 P6S  C21  H8   single    0.970  0.020  1.090
 P6S  C24  H9   single    0.930  0.020  1.080
 P6S  C26  H10  single    0.930  0.020  1.080
 P6S  C23  H20  single    0.930  0.020  1.080
 P6S  C25  H21  single    0.930  0.020  1.080
 P6S  C27  H22  single    0.930  0.020  1.080
 P6S  C19  OXT  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
 P6S  H8   C21  H7   107.12  3.000
 P6S  H8   C21  O20  111.22  3.000
 P6S  H7   C21  O20  111.52  3.000
 P6S  H8   C21  C22  109.72  3.000
 P6S  H7   C21  C22  109.86  3.000
 P6S  O20  C21  C22  107.41  3.000
 P6S  C27  C22  C23  118.68  3.000
 P6S  C23  C22  C21  121.14  3.000
 P6S  C27  C22  C21  120.17  3.000
 P6S  H9   C24  C25  120.10  3.000
 P6S  H9   C24  C23  119.88  3.000
 P6S  C25  C24  C23  120.03  3.000
 P6S  H10  C26  C27  119.88  3.000
 P6S  H10  C26  C25  120.03  3.000
 P6S  C27  C26  C25  120.09  3.000
 P6S  OXT  C19  O28  129.85  3.000
 P6S  OXT  C19  O20  112.55  3.000
 P6S  O28  C19  O20  117.60  3.000
 P6S  H20  C23  C24  119.56  3.000
 P6S  H20  C23  C22  119.63  3.000
 P6S  C24  C23  C22  120.81  3.000
 P6S  H21  C25  C26  120.15  3.000
 P6S  H21  C25  C24  120.21  3.000
 P6S  C26  C25  C24  119.64  3.000
 P6S  H22  C27  C26  119.59  3.000
 P6S  H22  C27  C22  119.65  3.000
 P6S  C26  C27  C22  120.75  3.000
 P6S  C19  O20  C21  117.50  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
 P6S  CONST_01  C25  C26  C27  C22     0.00   0.0  0
 P6S  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 P6S  CONST_03  C27  C26  C25  C24     0.00   0.0  0
 P6S  CONST_04  C27  C22  C23  C24     0.00   0.0  0
 P6S  CONST_05  C23  C22  C27  C26     0.00   0.0  0
 P6S  CONST_06  C23  C24  C25  C26     0.00   0.0  0
 P6S  CONST_07  C26  C27  C22  C21   180.00   0.0  0
 P6S  CONST_08  C24  C23  C22  C21   180.00   0.0  0
 P6S  CONST_09  H10  C26  C27  C22   180.00   0.0  0
 P6S  CONST_10  H9   C24  C23  C22   180.00   0.0  0
 P6S  CONST_11  H22  C27  C22  C23   180.00   0.0  0
 P6S  CONST_12  H21  C25  C24  C23   180.00   0.0  0
 P6S  CONST_13  H20  C23  C24  C25   180.00   0.0  0
 P6S  CONST_14  O28  C19  O20  C21     0.00   0.0  0
 P6S  CONST_15  OXT  C19  O20  C21   180.00   0.0  0
 P6S  Var_01    O20  C21  C22  C23  -106.20  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
 P6S  plan-1  C21  0.020
 P6S  plan-1  C22  0.020
 P6S  plan-1  C24  0.020
 P6S  plan-1  C26  0.020
 P6S  plan-1  C23  0.020
 P6S  plan-1  C25  0.020
 P6S  plan-1  C27  0.020
 P6S  plan-1  H9   0.020
 P6S  plan-1  H10  0.020
 P6S  plan-1  H20  0.020
 P6S  plan-1  H21  0.020
 P6S  plan-1  H22  0.020
 P6S  plan-2  C21  0.020
 P6S  plan-2  C19  0.020
 P6S  plan-2  O20  0.020
 P6S  plan-2  O28  0.020
 P6S  plan-2  OXT  0.020

