# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:02:10 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(CC(=O)Nc2ccccn2)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
 H0M  H0M  2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide  ligand  29  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H0M
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
 H0M  N1   N  NH1   0  -0.776  -1.6077  -0.6923   0.3418
 H0M  C4   C  CR16  0  -0.402  -3.9793  -0.8960   0.4167
 H0M  C5   C  CR16  0  -0.176  -5.2270  -0.3496   0.2028
 H0M  C6   C  CR16  0  -0.371  -5.3243   0.9350  -0.3201
 H0M  C7   C  CR16  0  -0.031  -4.1466   1.6013  -0.6044
 H0M  C8   C  CR6   0   0.340   2.1009  -0.7313   0.2081
 H0M  C10  C  CR16  0  -0.259   3.8474  -0.7367  -1.4406
 H0M  C13  C  CR16  0  -0.466   2.8871   0.0707   1.0228
 H0M  C1   C  CH2   0  -0.699   0.7254  -1.1380   0.6477
 H0M  C2   C  C     0   0.529  -0.3531  -0.1838   0.1565
 H0M  C3   C  CR6   0   0.539  -2.8537  -0.1256   0.0999
 H0M  N2   N  N     0  -0.397  -2.9370   1.0954  -0.4026
 H0M  O1   O  O     0  -0.381  -0.1088   0.9022  -0.3173
 H0M  C9   C  CR16  0  -0.313   2.5851  -1.1424  -1.0309
 H0M  C11  C  CR16  0  -0.354   4.6412   0.0641  -0.6321
 H0M  C12  C  CR6   0   0.391   4.1595   0.4711   0.6132
 H0M  O2   O  OH1   0  -0.688   4.8780   1.2390   1.4487
 H0M  H1   H  HNH1  0   0.400  -1.6420  -1.6176   0.7423
 H0M  H2   H  HCR6  0   0.271  -3.8689  -1.8947   0.8208
 H0M  H3   H  HCR6  0   0.266  -6.1154  -0.9206   0.4385
 H0M  H4   H  HCR6  0   0.258  -6.2805   1.4047  -0.5003
 H0M  H5   H  HCR6  0   0.278  -4.1776   2.6032  -1.0184
 H0M  H6   H  HCR6  0   0.245   4.2261  -1.0535  -2.4047
 H0M  H7   H  HCR6  0   0.234   2.5185   0.3870   1.9924
 H0M  H8   H  HCH2  0   0.267   0.4981  -2.1538   0.3141
 H0M  H9   H  HCH2  0   0.321   0.6556  -1.1551   1.7438
 H0M  H10  H  HCR6  0   0.239   1.9775  -1.7738  -1.6681
 H0M  H11  H  HCR6  0   0.248   5.6301   0.3716  -0.9512
 H0M  H12  H  HOH1  0   0.486   5.7344   1.4582   1.0474

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
 H0M  C5   C4   aromatic  1.379  0.020  1.379
 H0M  C5   C6   aromatic  1.390  0.020  1.390
 H0M  C4   C3   aromatic  1.400  0.020  1.400
 H0M  O1   C2   double    1.210  0.020  1.210
 H0M  C6   C7   aromatic  1.383  0.020  1.383
 H0M  C2   C1   single    1.521  0.020  1.521
 H0M  C2   N1   single    1.366  0.020  1.366
 H0M  C3   N1   single    1.390  0.020  1.390
 H0M  C3   N2   aromatic  1.323  0.020  1.323
 H0M  C1   C8   single    1.500  0.020  1.500
 H0M  C9   C8   aromatic  1.392  0.020  1.392
 H0M  C9   C10  aromatic  1.388  0.020  1.388
 H0M  C7   N2   aromatic  1.327  0.020  1.327
 H0M  C8   C13  aromatic  1.387  0.020  1.387
 H0M  C10  C11  aromatic  1.388  0.020  1.388
 H0M  C11  C12  aromatic  1.396  0.020  1.396
 H0M  C13  C12  aromatic  1.395  0.020  1.395
 H0M  C12  O2   single    1.343  0.020  1.343
 H0M  N1   H1   single    0.860  0.020  1.020
 H0M  C4   H2   single    0.930  0.020  1.080
 H0M  C5   H3   single    0.930  0.020  1.080
 H0M  C6   H4   single    0.930  0.020  1.080
 H0M  C7   H5   single    0.930  0.020  1.080
 H0M  C10  H6   single    0.930  0.020  1.080
 H0M  C13  H7   single    0.930  0.020  1.080
 H0M  C1   H8   single    0.970  0.020  1.090
 H0M  C1   H9   single    0.970  0.020  1.090
 H0M  C9   H10  single    0.930  0.020  1.080
 H0M  C11  H11  single    0.930  0.020  1.080
 H0M  O2   H12  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
 H0M  H1   N1   C3   114.37  3.000
 H0M  H1   N1   C2   115.23  3.000
 H0M  C3   N1   C2   130.38  3.000
 H0M  H2   C4   C3   120.65  3.000
 H0M  H2   C4   C5   121.04  3.000
 H0M  C3   C4   C5   118.31  3.000
 H0M  H3   C5   C6   120.80  3.000
 H0M  H3   C5   C4   120.00  3.000
 H0M  C6   C5   C4   119.20  3.000
 H0M  H4   C6   C7   120.67  3.000
 H0M  H4   C6   C5   121.75  3.000
 H0M  C7   C6   C5   117.58  3.000
 H0M  H5   C7   N2   115.88  3.000
 H0M  H5   C7   C6   119.95  3.000
 H0M  N2   C7   C6   124.17  3.000
 H0M  C9   C8   C1   119.97  3.000
 H0M  C9   C8   C13  119.74  3.000
 H0M  C1   C8   C13  120.28  3.000
 H0M  H6   C10  C11  119.17  3.000
 H0M  H6   C10  C9   119.70  3.000
 H0M  C11  C10  C9   121.14  3.000
 H0M  H7   C13  C12  119.25  3.000
 H0M  H7   C13  C8   120.06  3.000
 H0M  C12  C13  C8   120.68  3.000
 H0M  H9   C1   H8   106.07  3.000
 H0M  H9   C1   C2   106.67  3.000
 H0M  H8   C1   C2   109.69  3.000
 H0M  H9   C1   C8   110.79  3.000
 H0M  H8   C1   C8   110.68  3.000
 H0M  C2   C1   C8   112.66  3.000
 H0M  O1   C2   C1   123.12  3.000
 H0M  C1   C2   N1   111.94  3.000
 H0M  O1   C2   N1   124.93  3.000
 H0M  N2   C3   C4   122.89  3.000
 H0M  N2   C3   N1   119.92  3.000
 H0M  C4   C3   N1   117.19  3.000
 H0M  C3   N2   C7   117.85  3.000
 H0M  H10  C9   C10  120.45  3.000
 H0M  H10  C9   C8   120.03  3.000
 H0M  C10  C9   C8   119.52  3.000
 H0M  H11  C11  C12  119.66  3.000
 H0M  H11  C11  C10  120.95  3.000
 H0M  C12  C11  C10  119.39  3.000
 H0M  O2   C12  C11  122.49  3.000
 H0M  O2   C12  C13  117.99  3.000
 H0M  C11  C12  C13  119.53  3.000
 H0M  H12  O2   C12  110.11  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
 H0M  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 H0M  CONST_02  C7   N2   C3   C4     0.00   0.0  0
 H0M  CONST_03  N2   C3   C4   C5     0.00   0.0  0
 H0M  CONST_04  N2   C7   C6   C5     0.00   0.0  0
 H0M  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 H0M  CONST_06  C3   N2   C7   C6     0.00   0.0  0
 H0M  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 H0M  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 H0M  CONST_09  C13  C8   C9   C10    0.00   0.0  0
 H0M  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 H0M  CONST_11  C12  C13  C8   C9     0.00   0.0  0
 H0M  CONST_12  C12  C11  C10  C9     0.00   0.0  0
 H0M  CONST_13  C5   C4   C3   N1   180.00   0.0  0
 H0M  CONST_14  C7   N2   C3   N1   180.00   0.0  0
 H0M  CONST_15  O2   C12  C13  C8   180.00   0.0  0
 H0M  CONST_16  C1   C8   C9   C10  180.00   0.0  0
 H0M  CONST_17  O2   C12  C11  C10  180.00   0.0  0
 H0M  CONST_18  C12  C13  C8   C1   180.00   0.0  0
 H0M  CONST_19  H4   C6   C5   C4   180.00   0.0  0
 H0M  CONST_20  H5   C7   C6   C5   180.00   0.0  0
 H0M  CONST_21  H2   C4   C5   C6   180.00   0.0  0
 H0M  CONST_22  H3   C5   C6   C7   180.00   0.0  0
 H0M  CONST_23  H6   C10  C9   C8   180.00   0.0  0
 H0M  CONST_24  H10  C9   C8   C13  180.00   0.0  0
 H0M  CONST_25  H11  C11  C12  C13  180.00   0.0  0
 H0M  CONST_26  H7   C13  C8   C9   180.00   0.0  0
 H0M  CONST_27  C2   N1   C3   C4   180.00   0.0  0
 H0M  CONST_28  N2   C3   N1   C2     0.00   0.0  0
 H0M  CONST_29  H1   N1   C3   C4     0.00   0.0  0
 H0M  CONST_30  C3   N1   C2   C1   180.00   0.0  0
 H0M  CONST_31  O1   C2   N1   C3     0.00   0.0  0
 H0M  Var_01    C2   C1   C8   C13   92.48  30.0  3
 H0M  Var_02    C8   C1   C2   N1   168.42  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
 H0M  plan-1  N1   0.020
 H0M  plan-1  C4   0.020
 H0M  plan-1  C5   0.020
 H0M  plan-1  C6   0.020
 H0M  plan-1  C7   0.020
 H0M  plan-1  C3   0.020
 H0M  plan-1  N2   0.020
 H0M  plan-1  H2   0.020
 H0M  plan-1  H3   0.020
 H0M  plan-1  H4   0.020
 H0M  plan-1  H5   0.020
 H0M  plan-2  C8   0.020
 H0M  plan-2  C10  0.020
 H0M  plan-2  C13  0.020
 H0M  plan-2  C1   0.020
 H0M  plan-2  C9   0.020
 H0M  plan-2  C11  0.020
 H0M  plan-2  C12  0.020
 H0M  plan-2  O2   0.020
 H0M  plan-2  H6   0.020
 H0M  plan-2  H7   0.020
 H0M  plan-2  H10  0.020
 H0M  plan-2  H11  0.020
 H0M  plan-3  N1   0.020
 H0M  plan-3  C1   0.020
 H0M  plan-3  C2   0.020
 H0M  plan-3  C3   0.020
 H0M  plan-3  O1   0.020
 H0M  plan-3  H1   0.020

