# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:25:01 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(4-hydroxy-3-methylphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(O)c(C)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
 YTP  YTP  1-(4-hydroxy-3-methylphenyl)ethanone  ligand  21  11  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_YTP
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
 YTP  C1    C  CR6   0   0.331  -1.8449  -0.4372   0.1065
 YTP  C2    C  CR16  0  -0.367  -1.0034  -1.5475   0.1667
 YTP  C3    C  CR16  0  -0.269   0.3666  -1.3819   0.1368
 YTP  C4    C  CR6   0  -0.039   0.9265  -0.1076   0.0459
 YTP  C5    C  CR16  0  -0.324   0.0643   0.9909  -0.0151
 YTP  C6    C  CR6   0   0.028  -1.3139   0.8569   0.0128
 YTP  C7    C  C     0   0.362   2.3994   0.0418   0.0204
 YTP  O8    O  O     0  -0.410   3.1262  -0.9325   0.0712
 YTP  C9    C  CH3   0  -0.803   2.9733   1.4310  -0.0670
 YTP  C10   C  CH3   0  -0.709  -2.2216   2.0487  -0.0540
 YTP  O11   O  OH1   0  -0.611  -3.1805  -0.5509   0.1345
 YTP  H2    H  HCR6  0   0.275  -1.4265  -2.5431   0.2401
 YTP  H3    H  HCR6  0   0.265   1.0058  -2.2533   0.1857
 YTP  H5    H  HCR6  0   0.256   0.4673   1.9938  -0.0878
 YTP  H9    H  HCH3  0   0.266   2.6519   2.0379   0.7809
 YTP  H9A   H  HCH3  0   0.268   4.0600   1.3920  -0.0778
 YTP  H9B   H  HCH3  0   0.265   2.6308   1.9381  -0.9704
 YTP  H10   H  HCH3  0   0.246  -2.8691   2.1123   0.8221
 YTP  H10A  H  HCH3  0   0.246  -1.6447   2.9707  -0.1073
 YTP  H10B  H  HCH3  0   0.246  -2.8712   2.0126  -0.9302
 YTP  HO11  H  HOH1  0   0.480  -3.4429  -1.4763   0.2052

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
 YTP  C6   C1    aromatic  1.402  0.020  1.402
 YTP  O11  C1    single    1.341  0.020  1.341
 YTP  C1   C2    aromatic  1.394  0.020  1.394
 YTP  C2   C3    aromatic  1.380  0.020  1.380
 YTP  C2   H2    single    0.930  0.020  1.080
 YTP  C4   C3    aromatic  1.395  0.020  1.395
 YTP  C3   H3    single    0.930  0.020  1.080
 YTP  C5   C4    aromatic  1.398  0.020  1.398
 YTP  C4   C7    single    1.481  0.020  1.481
 YTP  C6   C5    aromatic  1.385  0.020  1.385
 YTP  C5   H5    single    0.930  0.020  1.080
 YTP  C10  C6    single    1.500  0.020  1.500
 YTP  C9   C7    single    1.506  0.020  1.506
 YTP  C7   O8    double    1.217  0.020  1.217
 YTP  C9   H9    single    0.970  0.020  1.090
 YTP  C9   H9A   single    0.970  0.020  1.090
 YTP  C9   H9B   single    0.970  0.020  1.090
 YTP  C10  H10   single    0.970  0.020  1.090
 YTP  C10  H10A  single    0.970  0.020  1.090
 YTP  C10  H10B  single    0.970  0.020  1.090
 YTP  O11  HO11  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
 YTP  O11   C1   C6    117.19  3.000
 YTP  O11   C1   C2    122.19  3.000
 YTP  C6    C1   C2    120.61  3.000
 YTP  H2    C2   C3    119.93  3.000
 YTP  H2    C2   C1    119.90  3.000
 YTP  C3    C2   C1    120.17  3.000
 YTP  H3    C3   C4    120.10  3.000
 YTP  H3    C3   C2    119.27  3.000
 YTP  C4    C3   C2    120.63  3.000
 YTP  C7    C4   C5    122.24  3.000
 YTP  C7    C4   C3    119.51  3.000
 YTP  C5    C4   C3    118.24  3.000
 YTP  H5    C5   C6    117.45  3.000
 YTP  H5    C5   C4    120.07  3.000
 YTP  C6    C5   C4    122.47  3.000
 YTP  C10   C6   C5    121.64  3.000
 YTP  C10   C6   C1    120.48  3.000
 YTP  C5    C6   C1    117.88  3.000
 YTP  C9    C7   O8    120.90  3.000
 YTP  O8    C7   C4    120.85  3.000
 YTP  C9    C7   C4    118.25  3.000
 YTP  H9B   C9   H9A   108.79  3.000
 YTP  H9B   C9   H9    107.00  3.000
 YTP  H9A   C9   H9    108.78  3.000
 YTP  H9B   C9   C7    110.93  3.000
 YTP  H9A   C9   C7    110.39  3.000
 YTP  H9    C9   C7    110.85  3.000
 YTP  H10B  C10  H10A  107.70  3.000
 YTP  H10B  C10  H10   107.06  3.000
 YTP  H10A  C10  H10   107.72  3.000
 YTP  H10B  C10  C6    111.70  3.000
 YTP  H10A  C10  C6    110.75  3.000
 YTP  H10   C10  C6    111.70  3.000
 YTP  HO11  O11  C1    110.73  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
 YTP  CONST_01  C4   C5   C6  C1     0.00   0.0  0
 YTP  CONST_02  C4   C3   C2  C1     0.00   0.0  0
 YTP  CONST_03  C5   C6   C1  C2     0.00   0.0  0
 YTP  CONST_04  C5   C4   C3  C2     0.00   0.0  0
 YTP  CONST_05  C6   C1   C2  C3     0.00   0.0  0
 YTP  CONST_06  C6   C5   C4  C3     0.00   0.0  0
 YTP  CONST_07  C10  C6   C1  C2   180.00   0.0  0
 YTP  CONST_08  C7   C4   C3  C2   180.00   0.0  0
 YTP  CONST_09  O11  C1   C2  C3   180.00   0.0  0
 YTP  CONST_10  C10  C6   C5  C4   180.00   0.0  0
 YTP  CONST_11  O11  C1   C6  C5   180.00   0.0  0
 YTP  CONST_12  C7   C4   C5  C6   180.00   0.0  0
 YTP  CONST_13  H5   C5   C6  C1   180.00   0.0  0
 YTP  CONST_14  H3   C3   C2  C1   180.00   0.0  0
 YTP  CONST_15  H2   C2   C3  C4   180.00   0.0  0
 YTP  Var_01    C9   C7   C4  C3  -179.51  30.0  2
 YTP  Var_02    H10  C10  C6  C1    59.02  30.0  2
 YTP  Var_03    H9   C9   C7  C4    59.43  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
 YTP  plan-1  C1   0.020
 YTP  plan-1  C2   0.020
 YTP  plan-1  C3   0.020
 YTP  plan-1  C4   0.020
 YTP  plan-1  C5   0.020
 YTP  plan-1  C6   0.020
 YTP  plan-1  C7   0.020
 YTP  plan-1  C10  0.020
 YTP  plan-1  O11  0.020
 YTP  plan-1  H2   0.020
 YTP  plan-1  H3   0.020
 YTP  plan-1  H5   0.020
 YTP  plan-2  C4   0.020
 YTP  plan-2  C7   0.020
 YTP  plan-2  O8   0.020
 YTP  plan-2  C9   0.020

