# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:15:01 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N-(2-hydroxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccccc1O
#
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
 9KS  9KS  N-(2-hydroxyphenyl)acetamide  ligand  20  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9KS
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
 9KS  N1  N  NH1   0  -0.728   1.2016   0.4101   0.1180
 9KS  C4  C  CR16  0  -0.317  -0.5011  -1.3871   0.0335
 9KS  C5  C  CR16  0  -0.271  -1.8463  -1.7386   0.0089
 9KS  C6  C  CR16  0  -0.261  -2.8269  -0.7624   0.0324
 9KS  C7  C  CR16  0  -0.373  -2.4616   0.5771   0.0801
 9KS  C8  C  CR6   0   0.286  -1.1240   0.9370   0.1028
 9KS  C2  C  C     0   0.517   2.3570  -0.2964   0.0463
 9KS  O1  O  O     0  -0.477   2.4109  -1.5090  -0.0739
 9KS  C3  C  CR6   0   0.287  -0.1201  -0.0488   0.0807
 9KS  H1  H  HNH1  0   0.415   1.3008   1.4094   0.2031
 9KS  H2  H  HCR6  0   0.281   0.2491  -2.1593   0.0172
 9KS  H3  H  HCR6  0   0.253  -2.1157  -2.7857  -0.0277
 9KS  H4  H  HCR6  0   0.258  -3.8750  -1.0300   0.0139
 9KS  H5  H  HCR6  0   0.273  -3.2219   1.3494   0.0976
 9KS  H6  H  HCH3  0   0.252   3.4162   1.6136   0.2166
 9KS  H7  H  HCH3  0   0.271   4.1884   0.2312   0.9990
 9KS  H8  H  HCH3  0   0.271   4.2198   0.3730  -0.7502
 9KS  H9  H  HOH1  0   0.483  -1.4593   2.8247   0.1861
 9KS  O2  O  OH1   0  -0.640  -0.7085   2.2217   0.1477
 9KS  C1  C  CH3   0  -0.782   3.6054   0.5452   0.1331

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
 9KS  C7  C6  aromatic  1.389  0.020  1.389
 9KS  C7  C8  aromatic  1.385  0.020  1.385
 9KS  O2  C8  single    1.351  0.020  1.351
 9KS  C6  C5  aromatic  1.384  0.020  1.384
 9KS  C8  C3  aromatic  1.407  0.020  1.407
 9KS  C5  C4  aromatic  1.391  0.020  1.391
 9KS  C1  C2  single    1.508  0.020  1.508
 9KS  C3  C4  aromatic  1.392  0.020  1.392
 9KS  C3  N1  single    1.400  0.020  1.400
 9KS  N1  C2  single    1.356  0.020  1.356
 9KS  C2  O1  double    1.220  0.020  1.220
 9KS  N1  H1  single    0.860  0.020  1.020
 9KS  C4  H2  single    0.930  0.020  1.080
 9KS  C5  H3  single    0.930  0.020  1.080
 9KS  C6  H4  single    0.930  0.020  1.080
 9KS  C7  H5  single    0.930  0.020  1.080
 9KS  C1  H6  single    0.970  0.020  1.090
 9KS  C1  H7  single    0.970  0.020  1.090
 9KS  C1  H8  single    0.970  0.020  1.090
 9KS  O2  H9  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
 9KS  H1  N1  C3  114.86  3.000
 9KS  H1  N1  C2  115.92  3.000
 9KS  C3  N1  C2  129.22  3.000
 9KS  H2  C4  C3  119.95  3.000
 9KS  H2  C4  C5  119.50  3.000
 9KS  C3  C4  C5  120.55  3.000
 9KS  H3  C5  C6  120.46  3.000
 9KS  H3  C5  C4  119.09  3.000
 9KS  C6  C5  C4  120.45  3.000
 9KS  H4  C6  C7  119.59  3.000
 9KS  H4  C6  C5  120.77  3.000
 9KS  C7  C6  C5  119.63  3.000
 9KS  H5  C7  C8  119.47  3.000
 9KS  H5  C7  C6  120.21  3.000
 9KS  C8  C7  C6  120.33  3.000
 9KS  O2  C8  C3  116.57  3.000
 9KS  C3  C8  C7  120.44  3.000
 9KS  O2  C8  C7  123.00  3.000
 9KS  O1  C2  C1  121.60  3.000
 9KS  O1  C2  N1  124.10  3.000
 9KS  C1  C2  N1  114.30  3.000
 9KS  C8  C3  C4  118.60  3.000
 9KS  C4  C3  N1  125.06  3.000
 9KS  C8  C3  N1  116.33  3.000
 9KS  H9  O2  C8  110.90  3.000
 9KS  H8  C1  H7  107.27  3.000
 9KS  H8  C1  H6  108.39  3.000
 9KS  H7  C1  H6  108.35  3.000
 9KS  H8  C1  C2  109.38  3.000
 9KS  H7  C1  C2  109.13  3.000
 9KS  H6  C1  C2  114.10  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
 9KS  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 9KS  CONST_02  C7  C8  C3  C4    0.00   0.0  0
 9KS  CONST_03  C8  C7  C6  C5    0.00   0.0  0
 9KS  CONST_04  C8  C3  C4  C5    0.00   0.0  0
 9KS  CONST_05  C3  C8  C7  C6    0.00   0.0  0
 9KS  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 9KS  CONST_07  C7  C8  C3  N1  180.00   0.0  0
 9KS  CONST_08  C5  C4  C3  N1  180.00   0.0  0
 9KS  CONST_09  O2  C8  C3  C4  180.00   0.0  0
 9KS  CONST_10  O2  C8  C7  C6  180.00   0.0  0
 9KS  CONST_11  H4  C6  C5  C4  180.00   0.0  0
 9KS  CONST_12  H5  C7  C6  C5  180.00   0.0  0
 9KS  CONST_13  H2  C4  C5  C6  180.00   0.0  0
 9KS  CONST_14  H3  C5  C6  C7  180.00   0.0  0
 9KS  CONST_15  C2  N1  C3  C4    0.00   0.0  0
 9KS  CONST_16  C2  N1  C3  C8  180.00   0.0  0
 9KS  CONST_17  H1  N1  C3  C4  180.00   0.0  0
 9KS  CONST_18  C3  N1  C2  C1  180.00   0.0  0
 9KS  CONST_19  C3  N1  C2  O1    0.00   0.0  0
 9KS  Var_01    H6  C1  C2  N1   -1.48  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
 9KS  plan-1  N1  0.020
 9KS  plan-1  C4  0.020
 9KS  plan-1  C5  0.020
 9KS  plan-1  C6  0.020
 9KS  plan-1  C7  0.020
 9KS  plan-1  C8  0.020
 9KS  plan-1  C3  0.020
 9KS  plan-1  H2  0.020
 9KS  plan-1  H3  0.020
 9KS  plan-1  H4  0.020
 9KS  plan-1  H5  0.020
 9KS  plan-1  O2  0.020
 9KS  plan-2  N1  0.020
 9KS  plan-2  C2  0.020
 9KS  plan-2  O1  0.020
 9KS  plan-2  C3  0.020
 9KS  plan-2  H1  0.020
 9KS  plan-2  C1  0.020

