# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 11:48:06 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-(3-hydroxyphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(O)c1
#
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
 53C  53C  1-(3-hydroxyphenyl)ethanone  ligand  18  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_53C
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
 53C  C01  C  CH3   0  -0.799   3.0568  -0.5963  -0.0261
 53C  C02  C  C     0   0.368   1.9235   0.3891   0.0494
 53C  C03  C  CR6   0  -0.013   0.5266  -0.1360   0.0579
 53C  C04  C  CR16  0  -0.315   0.2551  -1.5006   0.0030
 53C  C05  C  CR16  0  -0.225  -1.0624  -1.9392   0.0152
 53C  C06  C  CR16  0  -0.329  -2.1093  -1.0368   0.0804
 53C  C07  C  CR6   0   0.380  -1.8413   0.3317   0.1356
 53C  C08  C  CR16  0  -0.406  -0.5266   0.7765   0.1248
 53C  O09  O  OH1   0  -0.630  -2.8919   1.1720   0.1992
 53C  O10  O  O     0  -0.395   2.1309   1.5836   0.1032
 53C  H1   H  HCH3  0   0.271   4.0100  -0.0729  -0.0217
 53C  H2   H  HCH3  0   0.269   3.0316  -1.2853   0.8193
 53C  H3   H  HCH3  0   0.269   2.9919  -1.1982  -0.9337
 53C  H4   H  HCR6  0   0.262   1.0519  -2.2288  -0.0480
 53C  H5   H  HCR6  0   0.266  -1.2754  -2.9991  -0.0267
 53C  H6   H  HCR6  0   0.273  -3.1353  -1.3836   0.0888
 53C  H7   H  HCR6  0   0.277  -0.3170   1.8393   0.1683
 53C  H8   H  HOH1  0   0.476  -2.5910   2.0871   0.2303

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
 53C  C05  C04  aromatic  1.389  0.020  1.389
 53C  C05  C06  aromatic  1.384  0.020  1.384
 53C  C04  C03  aromatic  1.392  0.020  1.392
 53C  C01  C02  single    1.504  0.020  1.504
 53C  C06  C07  aromatic  1.396  0.020  1.396
 53C  C03  C02  single    1.492  0.020  1.492
 53C  C03  C08  aromatic  1.395  0.020  1.395
 53C  C02  O10  double    1.213  0.020  1.213
 53C  C07  C08  aromatic  1.388  0.020  1.388
 53C  C07  O09  single    1.347  0.020  1.347
 53C  C01  H1   single    0.970  0.020  1.090
 53C  C01  H2   single    0.970  0.020  1.090
 53C  C01  H3   single    0.970  0.020  1.090
 53C  C04  H4   single    0.930  0.020  1.080
 53C  C05  H5   single    0.930  0.020  1.080
 53C  C06  H6   single    0.930  0.020  1.080
 53C  C08  H7   single    0.930  0.020  1.080
 53C  O09  H8   single    0.850  0.020  0.980

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
 53C  H3   C01  H2   107.14  3.000
 53C  H3   C01  H1   108.73  3.000
 53C  H2   C01  H1   108.73  3.000
 53C  H3   C01  C02  111.00  3.000
 53C  H2   C01  C02  110.95  3.000
 53C  H1   C01  C02  110.19  3.000
 53C  O10  C02  C03  120.40  3.000
 53C  O10  C02  C01  121.23  3.000
 53C  C03  C02  C01  118.37  3.000
 53C  C08  C03  C04  119.72  3.000
 53C  C08  C03  C02  118.47  3.000
 53C  C04  C03  C02  121.81  3.000
 53C  H4   C04  C05  119.15  3.000
 53C  H4   C04  C03  121.23  3.000
 53C  C05  C04  C03  119.62  3.000
 53C  H5   C05  C06  119.46  3.000
 53C  H5   C05  C04  119.73  3.000
 53C  C06  C05  C04  120.81  3.000
 53C  H6   C06  C07  119.71  3.000
 53C  H6   C06  C05  120.55  3.000
 53C  C07  C06  C05  119.74  3.000
 53C  O09  C07  C08  122.64  3.000
 53C  O09  C07  C06  117.64  3.000
 53C  C08  C07  C06  119.73  3.000
 53C  H7   C08  C07  119.80  3.000
 53C  H7   C08  C03  119.81  3.000
 53C  C07  C08  C03  120.39  3.000
 53C  H8   O09  C07  110.51  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
 53C  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 53C  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 53C  CONST_03  C07  C06  C05  C04     0.00   0.0  0
 53C  CONST_04  C07  C08  C03  C04     0.00   0.0  0
 53C  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 53C  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 53C  CONST_07  C05  C04  C03  C02   180.00   0.0  0
 53C  CONST_08  C07  C08  C03  C02   180.00   0.0  0
 53C  CONST_09  O09  C07  C08  C03   180.00   0.0  0
 53C  CONST_10  O09  C07  C06  C05   180.00   0.0  0
 53C  CONST_11  H5   C05  C04  C03   180.00   0.0  0
 53C  CONST_12  H6   C06  C05  C04   180.00   0.0  0
 53C  CONST_13  H7   C08  C03  C04   180.00   0.0  0
 53C  CONST_14  H4   C04  C05  C06   180.00   0.0  0
 53C  Var_01    C04  C03  C02  C01     0.23  30.0  2
 53C  Var_02    H1   C01  C02  C03  -179.88  30.0  3

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
 53C  plan-1  C02  0.020
 53C  plan-1  C03  0.020
 53C  plan-1  C04  0.020
 53C  plan-1  C05  0.020
 53C  plan-1  C06  0.020
 53C  plan-1  C07  0.020
 53C  plan-1  C08  0.020
 53C  plan-1  O09  0.020
 53C  plan-1  H4   0.020
 53C  plan-1  H5   0.020
 53C  plan-1  H6   0.020
 53C  plan-1  H7   0.020
 53C  plan-2  C01  0.020
 53C  plan-2  C02  0.020
 53C  plan-2  C03  0.020
 53C  plan-2  O10  0.020

