# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 12:45:23 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-(4-amino-2-hydroxyphenyl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(N)cc1O
#
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
 DSJ  DSJ  1-(4-amino-2-hydroxyphenyl)ethan-1-one  ligand  20  11  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DSJ
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
 DSJ  C7  C  CR6   0   0.383   0.1599  -1.0087   0.1035
 DSJ  C4  C  CR16  0  -0.342   1.5360   1.4223   0.0132
 DSJ  C5  C  CR6   0   0.370   2.2545   0.2043   0.0389
 DSJ  C6  C  CR16  0  -0.437   1.5464  -1.0007   0.0841
 DSJ  C3  C  CR16  0  -0.280   0.1672   1.4045   0.0275
 DSJ  C2  C  CR6   0  -0.213  -0.5697   0.2078   0.0716
 DSJ  C1  C  C     0   0.416  -2.0196   0.1893   0.0768
 DSJ  O   O  O     0  -0.486  -2.6422  -0.8780   0.1250
 DSJ  C   C  CH3   0  -0.791  -2.7760   1.4868   0.0194
 DSJ  O1  O  OH1   0  -0.633  -0.4592  -2.1861   0.1470
 DSJ  N   N  NH2   0  -0.854   3.6075   0.2130   0.0532
 DSJ  H4  H  HCR6  0   0.263   2.0723   2.3619  -0.0231
 DSJ  H7  H  HCR6  0   0.265   2.0810  -1.9433   0.1024
 DSJ  H3  H  HCR6  0   0.267  -0.3591   2.3502   0.0020
 DSJ  H1  H  HCH3  0   0.269  -2.5138   2.0534  -0.8747
 DSJ  H2  H  HCH3  0   0.269  -3.8468   1.2977   0.0122
 DSJ  H   H  HCH3  0   0.269  -2.5369   2.1163   0.8776
 DSJ  H8  H  HOH1  0   0.472  -1.4298  -1.9976   0.1524
 DSJ  H5  H  HNH2  0   0.396   4.0912   1.0566  -0.2035
 DSJ  H6  H  HNH2  0   0.396   4.1034  -0.6384  -0.1495

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
 DSJ  C4  C3  aromatic  1.369  0.020  1.369
 DSJ  C4  C5  aromatic  1.414  0.020  1.414
 DSJ  C3  C2  aromatic  1.406  0.020  1.406
 DSJ  C   C1  single    1.503  0.020  1.503
 DSJ  N   C5  single    1.353  0.020  1.353
 DSJ  C5  C6  aromatic  1.398  0.020  1.398
 DSJ  C2  C1  single    1.450  0.020  1.450
 DSJ  C2  C7  aromatic  1.419  0.020  1.419
 DSJ  C1  O   double    1.237  0.020  1.237
 DSJ  C6  C7  aromatic  1.387  0.020  1.387
 DSJ  C7  O1  single    1.331  0.020  1.331
 DSJ  C4  H4  single    0.930  0.020  1.080
 DSJ  C6  H7  single    0.930  0.020  1.080
 DSJ  C3  H3  single    0.930  0.020  1.080
 DSJ  C   H1  single    0.970  0.020  1.090
 DSJ  C   H2  single    0.970  0.020  1.090
 DSJ  C   H   single    0.970  0.020  1.090
 DSJ  O1  H8  single    0.850  0.020  0.980
 DSJ  N   H5  single    0.890  0.020  1.040
 DSJ  N   H6  single    0.890  0.020  1.040

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
 DSJ  O1  C7  C2  121.33  3.000
 DSJ  O1  C7  C6  118.08  3.000
 DSJ  C2  C7  C6  120.59  3.000
 DSJ  H4  C4  C3  120.46  3.000
 DSJ  H4  C4  C5  119.76  3.000
 DSJ  C3  C4  C5  119.78  3.000
 DSJ  N   C5  C6  120.76  3.000
 DSJ  C6  C5  C4  119.04  3.000
 DSJ  N   C5  C4  120.18  3.000
 DSJ  H7  C6  C5  120.01  3.000
 DSJ  H7  C6  C7  119.20  3.000
 DSJ  C5  C6  C7  120.78  3.000
 DSJ  H3  C3  C2  119.30  3.000
 DSJ  H3  C3  C4  118.33  3.000
 DSJ  C2  C3  C4  122.37  3.000
 DSJ  C1  C2  C3  122.35  3.000
 DSJ  C1  C2  C7  120.21  3.000
 DSJ  C3  C2  C7  117.44  3.000
 DSJ  C   C1  O   119.55  3.000
 DSJ  O   C1  C2  120.97  3.000
 DSJ  C   C1  C2  119.47  3.000
 DSJ  H   C   H2  108.75  3.000
 DSJ  H   C   H1  107.01  3.000
 DSJ  H2  C   H1  108.76  3.000
 DSJ  H   C   C1  110.97  3.000
 DSJ  H2  C   C1  110.23  3.000
 DSJ  H1  C   C1  111.03  3.000
 DSJ  H8  O1  C7  106.75  3.000
 DSJ  H6  N   H5  114.92  3.000
 DSJ  H6  N   C5  119.04  3.000
 DSJ  H5  N   C5  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
 DSJ  CONST_01  C4  C3  C2  C7     0.00   0.0  0
 DSJ  CONST_02  C4  C5  C6  C7     0.00   0.0  0
 DSJ  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 DSJ  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 DSJ  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 DSJ  CONST_06  C3  C2  C7  C6     0.00   0.0  0
 DSJ  CONST_07  N   C5  C6  C7   180.00   0.0  0
 DSJ  CONST_08  C1  C2  C3  C4   180.00   0.0  0
 DSJ  CONST_09  O1  C7  C6  C5   180.00   0.0  0
 DSJ  CONST_10  C1  C2  C7  C6   180.00   0.0  0
 DSJ  CONST_11  N   C5  C4  C3   180.00   0.0  0
 DSJ  CONST_12  O1  C7  C2  C3   180.00   0.0  0
 DSJ  CONST_13  H3  C3  C2  C7   180.00   0.0  0
 DSJ  CONST_14  H7  C6  C5  C4   180.00   0.0  0
 DSJ  CONST_15  H4  C4  C5  C6   180.00   0.0  0
 DSJ  CONST_17  H6  N   C5  C4   180.00   0.0  0
 DSJ  Var_01    C   C1  C2  C7  -178.98  30.0  2
 DSJ  Var_02    H1  C   C1  C2    58.34  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
 DSJ  plan-1  C7  0.020
 DSJ  plan-1  C4  0.020
 DSJ  plan-1  C5  0.020
 DSJ  plan-1  C6  0.020
 DSJ  plan-1  C3  0.020
 DSJ  plan-1  C2  0.020
 DSJ  plan-1  C1  0.020
 DSJ  plan-1  O1  0.020
 DSJ  plan-1  N   0.020
 DSJ  plan-1  H4  0.020
 DSJ  plan-1  H7  0.020
 DSJ  plan-1  H3  0.020
 DSJ  plan-2  C5  0.020
 DSJ  plan-2  N   0.020
 DSJ  plan-2  H5  0.020
 DSJ  plan-2  H6  0.020
 DSJ  plan-3  C2  0.020
 DSJ  plan-3  C1  0.020
 DSJ  plan-3  O   0.020
 DSJ  plan-3  C   0.020

