# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:23:23 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-hydroxy-1-phenylpropan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC(=O)c1ccccc1
#
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
 P18  P18  3-hydroxy-1-phenylpropan-1-one  ligand  21  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 GRAND
;

data_comp_P18
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
 P18  O     O  O     0  -0.398   0.9691  -1.8075  -0.0180
 P18  C     C  C     0   0.368   0.6978  -0.6244  -0.0078
 P18  C1    C  CH2   0  -0.616   1.7800   0.4240  -0.0057
 P18  C2    C  CH2   0  -0.131   3.1800  -0.1586  -0.0280
 P18  C3    C  CR6   0  -0.006  -0.7245  -0.1774   0.0037
 P18  C8    C  CR16  0  -0.262  -1.7345  -1.1418   0.0097
 P18  C7    C  CR16  0  -0.241  -3.0664  -0.7643   0.0193
 P18  C4    C  CR16  0  -0.293  -1.0778   1.1719   0.0079
 P18  C5    C  CR16  0  -0.236  -2.4124   1.5500   0.0167
 P18  C6    C  CR16  0  -0.247  -3.4084   0.5835   0.0225
 P18  OXT   O  OH1   0  -0.674   4.0893   0.9204  -0.0220
 P18  H11C  H  HCH2  0   0.276   1.6349   1.0837  -0.8676
 P18  H12C  H  HCH2  0   0.277   1.6529   1.0596   0.8772
 P18  H21C  H  HCH2  0   0.202   3.3236  -0.8092   0.8424
 P18  H22C  H  HCH2  0   0.202   3.3061  -0.7847  -0.9189
 P18  HXT   H  HOH1  0   0.456   4.9797   0.5584  -0.0344
 P18  H8    H  HCR6  0   0.262  -1.4758  -2.1923   0.0065
 P18  H4    H  HCR6  0   0.266  -0.3198   1.9430   0.0045
 P18  H7    H  HCR6  0   0.265  -3.8404  -1.5200   0.0245
 P18  H6    H  HCR6  0   0.267  -4.4500   0.8774   0.0296
 P18  H5    H  HCR6  0   0.265  -2.6723   2.6003   0.0194

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
 P18  O    C     double    1.214  0.020  1.214
 P18  C    C1    single    1.507  0.020  1.507
 P18  C    C3    single    1.491  0.020  1.491
 P18  C1   C2    single    1.516  0.020  1.516
 P18  C2   OXT   single    1.411  0.020  1.411
 P18  C3   C8    aromatic  1.396  0.020  1.396
 P18  C3   C4    aromatic  1.395  0.020  1.395
 P18  C8   C7    aromatic  1.384  0.020  1.384
 P18  C7   C6    aromatic  1.390  0.020  1.390
 P18  C4   C5    aromatic  1.387  0.020  1.387
 P18  C5   C6    aromatic  1.388  0.020  1.388
 P18  C1   H11C  single    0.970  0.020  1.090
 P18  C1   H12C  single    0.970  0.020  1.090
 P18  C2   H21C  single    0.970  0.020  1.090
 P18  C2   H22C  single    0.970  0.020  1.090
 P18  OXT  HXT   single    0.850  0.020  0.980
 P18  C8   H8    single    0.930  0.020  1.080
 P18  C4   H4    single    0.930  0.020  1.080
 P18  C7   H7    single    0.930  0.020  1.080
 P18  C6   H6    single    0.930  0.020  1.080
 P18  C5   H5    single    0.930  0.020  1.080

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
 P18  C3    C    C1    118.46  3.000
 P18  C3    C    O     120.36  3.000
 P18  C1    C    O     121.17  3.000
 P18  H12C  C1   H11C  105.63  3.000
 P18  H12C  C1   C2    110.00  3.000
 P18  H11C  C1   C2    110.01  3.000
 P18  H12C  C1   C     108.76  3.000
 P18  H11C  C1   C     108.83  3.000
 P18  C2    C1   C     113.31  3.000
 P18  H22C  C2   H21C  106.93  3.000
 P18  H22C  C2   OXT   111.47  3.000
 P18  H21C  C2   OXT   111.48  3.000
 P18  H22C  C2   C1    109.73  3.000
 P18  H21C  C2   C1    109.71  3.000
 P18  OXT   C2   C1    107.52  3.000
 P18  C4    C3   C8    119.01  3.000
 P18  C4    C3   C     122.12  3.000
 P18  C8    C3   C     118.87  3.000
 P18  H8    C8   C7    119.66  3.000
 P18  H8    C8   C3    119.84  3.000
 P18  C7    C8   C3    120.49  3.000
 P18  H7    C7   C6    120.08  3.000
 P18  H7    C7   C8    119.86  3.000
 P18  C6    C7   C8    120.07  3.000
 P18  H4    C4   C5    118.69  3.000
 P18  H4    C4   C3    120.82  3.000
 P18  C5    C4   C3    120.49  3.000
 P18  H5    C5   C6    120.25  3.000
 P18  H5    C5   C4    119.72  3.000
 P18  C6    C5   C4    120.04  3.000
 P18  H6    C6   C5    120.10  3.000
 P18  H6    C6   C7    120.00  3.000
 P18  C5    C6   C7    119.90  3.000
 P18  HXT   OXT  C2    107.99  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
 P18  CONST_01  C6   C7  C8  C3     0.00   0.0  0
 P18  CONST_02  C6   C5  C4  C3     0.00   0.0  0
 P18  CONST_03  C5   C4  C3  C8     0.00   0.0  0
 P18  CONST_04  C5   C6  C7  C8     0.00   0.0  0
 P18  CONST_05  C4   C3  C8  C7     0.00   0.0  0
 P18  CONST_06  C4   C5  C6  C7     0.00   0.0  0
 P18  CONST_07  C7   C8  C3  C    180.00   0.0  0
 P18  CONST_08  C5   C4  C3  C    180.00   0.0  0
 P18  CONST_09  H7   C7  C8  C3   180.00   0.0  0
 P18  CONST_10  H5   C5  C4  C3   180.00   0.0  0
 P18  CONST_11  H4   C4  C3  C8   180.00   0.0  0
 P18  CONST_12  H6   C6  C7  C8   180.00   0.0  0
 P18  CONST_13  H8   C8  C3  C4   180.00   0.0  0
 P18  Var_01    C8   C3  C   O      0.33  30.0  2
 P18  Var_02    C3   C   C1  C2  -179.60  30.0  1
 P18  Var_03    OXT  C2  C1  C   -179.94  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
 P18  plan-1  C   0.020
 P18  plan-1  C3  0.020
 P18  plan-1  C8  0.020
 P18  plan-1  C7  0.020
 P18  plan-1  C4  0.020
 P18  plan-1  C5  0.020
 P18  plan-1  C6  0.020
 P18  plan-1  H8  0.020
 P18  plan-1  H4  0.020
 P18  plan-1  H7  0.020
 P18  plan-1  H6  0.020
 P18  plan-1  H5  0.020
 P18  plan-2  O   0.020
 P18  plan-2  C   0.020
 P18  plan-2  C1  0.020
 P18  plan-2  C3  0.020

