# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:17:36 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: phenyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Oc1ccccc1
#
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
 UZ7  UZ7  'phenyl hydrogen carbonate'  ligand  15  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZ7
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
 UZ7  C14  C  CR16   0  -0.255  20.7418  7.5764  -4.4266
 UZ7  C13  C  CR16   0  -0.273  20.1702  8.8017  -4.7504
 UZ7  C12  C  CR16   0  -0.250  18.8489  9.0479  -4.4037
 UZ7  C15  C  CR16   0  -0.330  20.0028  6.6053  -3.7674
 UZ7  C11  C  CR16   0  -0.344  18.1023  8.0770  -3.7478
 UZ7  C10  C  CR6    0   0.393  18.6755  6.8521  -3.4241
 UZ7  C07  C  C      0   0.537  17.5365  4.7389  -3.3598
 UZ7  O08  O  O      0  -0.593  17.7931  4.6404  -4.5575
 UZ7  O09  O  O2     0  -0.551  17.9511  5.9501  -2.7173
 UZ7  H1   H  HCR6   0   0.251  21.7725  7.3744  -4.6901
 UZ7  H2   H  HCR6   0   0.248  20.7512  9.5570  -5.2631
 UZ7  H3   H  HCR6   0   0.251  18.3914  9.9987  -4.6466
 UZ7  H4   H  HCR6   0   0.253  20.4600  5.6579  -3.5101
 UZ7  H5   H  HCR6   0   0.252  17.0713  8.2700  -3.4773
 UZ7  OXT  O  OC    -1  -0.588  16.9647  3.9880  -2.5745

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
 UZ7  C14  C15  aromatic  1.387  0.020  1.387
 UZ7  C14  C13  aromatic  1.390  0.020  1.390
 UZ7  C15  C10  aromatic  1.393  0.020  1.393
 UZ7  C13  C12  aromatic  1.388  0.020  1.388
 UZ7  C10  C11  aromatic  1.391  0.020  1.391
 UZ7  C10  O09  single    1.356  0.020  1.356
 UZ7  C12  C11  aromatic  1.389  0.020  1.389
 UZ7  O09  C07  deloc     1.432  0.020  1.432
 UZ7  O08  C07  deloc     1.229  0.020  1.229
 UZ7  C14  H1   single    0.930  0.020  1.080
 UZ7  C13  H2   single    0.930  0.020  1.080
 UZ7  C12  H3   single    0.930  0.020  1.080
 UZ7  C15  H4   single    0.930  0.020  1.080
 UZ7  C11  H5   single    0.930  0.020  1.080
 UZ7  C07  OXT  deloc     1.228  0.020  1.228

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
 UZ7  H1   C14  C15  119.48  3.000
 UZ7  H1   C14  C13  119.94  3.000
 UZ7  C15  C14  C13  120.57  3.000
 UZ7  H2   C13  C12  120.37  3.000
 UZ7  H2   C13  C14  120.31  3.000
 UZ7  C12  C13  C14  119.31  3.000
 UZ7  H3   C12  C11  119.51  3.000
 UZ7  H3   C12  C13  120.13  3.000
 UZ7  C11  C12  C13  120.36  3.000
 UZ7  H4   C15  C10  119.91  3.000
 UZ7  H4   C15  C14  120.03  3.000
 UZ7  C10  C15  C14  120.05  3.000
 UZ7  H5   C11  C10  119.41  3.000
 UZ7  H5   C11  C12  120.32  3.000
 UZ7  C10  C11  C12  120.26  3.000
 UZ7  O09  C10  C11  119.16  3.000
 UZ7  O09  C10  C15  121.31  3.000
 UZ7  C11  C10  C15  119.44  3.000
 UZ7  OXT  C07  O09  111.41  3.000
 UZ7  OXT  C07  O08  132.19  3.000
 UZ7  O09  C07  O08  116.39  3.000
 UZ7  C07  O09  C10  118.91  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
 UZ7  CONST_01  C11  C10  C15  C14    0.00  0.0  0
 UZ7  CONST_02  C11  C12  C13  C14    0.00  0.0  0
 UZ7  CONST_03  C10  C15  C14  C13    0.00  0.0  0
 UZ7  CONST_04  C10  C11  C12  C13    0.00  0.0  0
 UZ7  CONST_05  C15  C14  C13  C12    0.00  0.0  0
 UZ7  CONST_06  C15  C10  C11  C12    0.00  0.0  0
 UZ7  CONST_07  O09  C10  C15  C14  180.00  0.0  0
 UZ7  CONST_08  O09  C10  C11  C12  180.00  0.0  0
 UZ7  CONST_09  H3   C12  C13  C14  180.00  0.0  0
 UZ7  CONST_10  H4   C15  C14  C13  180.00  0.0  0
 UZ7  CONST_11  H5   C11  C12  C13  180.00  0.0  0
 UZ7  CONST_12  H1   C14  C13  C12  180.00  0.0  0
 UZ7  CONST_13  H2   C13  C14  C15  180.00  0.0  0
 UZ7  CONST_14  O08  C07  O09  C10    0.00  0.0  0
 UZ7  CONST_15  OXT  C07  O09  C10  180.00  0.0  0

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
 UZ7  plan-1  C14  0.020
 UZ7  plan-1  C13  0.020
 UZ7  plan-1  C12  0.020
 UZ7  plan-1  C15  0.020
 UZ7  plan-1  C11  0.020
 UZ7  plan-1  C10  0.020
 UZ7  plan-1  O09  0.020
 UZ7  plan-1  H1   0.020
 UZ7  plan-1  H2   0.020
 UZ7  plan-1  H3   0.020
 UZ7  plan-1  H4   0.020
 UZ7  plan-1  H5   0.020
 UZ7  plan-2  C10  0.020
 UZ7  plan-2  C07  0.020
 UZ7  plan-2  O08  0.020
 UZ7  plan-2  O09  0.020
 UZ7  plan-2  OXT  0.020

