# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 19:07:48 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-hydroxy-N-phenyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1C(=O)Nc2ccccc2
#
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
 SLI  SLI  2-hydroxy-N-phenyl-benzamide  ligand  27  16  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLI
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
 SLI  N    N  NH1   0  -0.766   0.6398  -0.4171  -0.0291
 SLI  C1   C  CR6   0   0.366  -2.8154   0.8618  -0.0634
 SLI  O1   O  OH1   0  -0.630  -2.6279   2.1801  -0.0816
 SLI  C2   C  CR6   0  -0.197  -1.7506  -0.0635  -0.1197
 SLI  O2   O  O     0  -0.522  -0.1651   1.6719  -0.3487
 SLI  C3   C  CR16  0  -0.297  -2.0555  -1.4307  -0.1337
 SLI  C4   C  CR16  0  -0.267  -3.3563  -1.8832  -0.0664
 SLI  C5   C  CR16  0  -0.236  -4.3952  -0.9581   0.0185
 SLI  C6   C  CR16  0  -0.339  -4.1305   0.3954   0.0195
 SLI  C7   C  C     0   0.621  -0.3674   0.4650  -0.1797
 SLI  C8   C  CR6   0   0.379   2.0244  -0.1986  -0.0537
 SLI  C9   C  CR16  0  -0.357   2.8236  -1.2816   0.3216
 SLI  C10  C  CR16  0  -0.242   4.2032  -1.1763   0.3214
 SLI  C11  C  CR16  0  -0.270   4.8153   0.0128  -0.0533
 SLI  C12  C  CR16  0  -0.245   4.0225   1.0858  -0.4308
 SLI  C13  C  CR16  0  -0.308   2.6362   0.9957  -0.4370
 SLI  HN   H  HNH1  0   0.431   0.3834  -1.3622   0.2058
 SLI  HO1  H  HOH1  0   0.480  -1.6600   2.3313  -0.2056
 SLI  H3   H  HCR6  0   0.262  -1.2724  -2.1737  -0.2164
 SLI  H4   H  HCR6  0   0.264  -3.5618  -2.9442  -0.0840
 SLI  H5   H  HCR6  0   0.268  -5.4210  -1.2986   0.0762
 SLI  H6   H  HCR6  0   0.271  -4.9361   1.1164   0.0740
 SLI  H9   H  HCR6  0   0.273   2.3593  -2.2152   0.6176
 SLI  H10  H  HCR6  0   0.262   4.7991  -2.0295   0.6176
 SLI  H11  H  HCR6  0   0.258   5.8935   0.0995  -0.0531
 SLI  H12  H  HCR6  0   0.260   4.4824   2.0183  -0.7310
 SLI  H13  H  HCR6  0   0.282   2.0558   1.8506  -0.7399

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
 SLI  N    C7   single    1.347  0.020  1.347
 SLI  N    C8   single    1.402  0.020  1.402
 SLI  C1   O1   single    1.332  0.020  1.332
 SLI  C1   C2   aromatic  1.412  0.020  1.412
 SLI  C1   C6   aromatic  1.398  0.020  1.398
 SLI  C2   C3   aromatic  1.401  0.020  1.401
 SLI  C2   C7   single    1.482  0.020  1.482
 SLI  O2   C7   double    1.235  0.020  1.235
 SLI  C3   C4   aromatic  1.379  0.020  1.379
 SLI  C4   C5   aromatic  1.394  0.020  1.394
 SLI  C5   C6   aromatic  1.379  0.020  1.379
 SLI  C8   C9   aromatic  1.397  0.020  1.397
 SLI  C8   C13  aromatic  1.396  0.020  1.396
 SLI  C9   C10  aromatic  1.384  0.020  1.384
 SLI  C10  C11  aromatic  1.389  0.020  1.389
 SLI  C11  C12  aromatic  1.386  0.020  1.386
 SLI  C12  C13  aromatic  1.389  0.020  1.389
 SLI  N    HN   single    0.860  0.020  1.020
 SLI  O1   HO1  single    0.850  0.020  0.980
 SLI  C3   H3   single    0.930  0.020  1.080
 SLI  C4   H4   single    0.930  0.020  1.080
 SLI  C5   H5   single    0.930  0.020  1.080
 SLI  C6   H6   single    0.930  0.020  1.080
 SLI  C9   H9   single    0.930  0.020  1.080
 SLI  C10  H10  single    0.930  0.020  1.080
 SLI  C11  H11  single    0.930  0.020  1.080
 SLI  C12  H12  single    0.930  0.020  1.080
 SLI  C13  H13  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
 SLI  HN   N    C8   113.69  3.000
 SLI  HN   N    C7   116.76  3.000
 SLI  C8   N    C7   129.37  3.000
 SLI  C6   C1   C2   119.56  3.000
 SLI  C6   C1   O1   117.61  3.000
 SLI  C2   C1   O1   122.83  3.000
 SLI  HO1  O1   C1   106.93  3.000
 SLI  C7   C2   C3   123.42  3.000
 SLI  C7   C2   C1   118.15  3.000
 SLI  C3   C2   C1   118.42  3.000
 SLI  H3   C3   C4   117.44  3.000
 SLI  H3   C3   C2   120.87  3.000
 SLI  C4   C3   C2   121.67  3.000
 SLI  H4   C4   C5   120.72  3.000
 SLI  H4   C4   C3   120.05  3.000
 SLI  C5   C4   C3   119.23  3.000
 SLI  H5   C5   C6   119.38  3.000
 SLI  H5   C5   C4   120.06  3.000
 SLI  C6   C5   C4   120.56  3.000
 SLI  H6   C6   C5   120.72  3.000
 SLI  H6   C6   C1   118.75  3.000
 SLI  C5   C6   C1   120.53  3.000
 SLI  O2   C7   C2   120.45  3.000
 SLI  O2   C7   N    122.17  3.000
 SLI  C2   C7   N    117.37  3.000
 SLI  C13  C8   C9   119.10  3.000
 SLI  C13  C8   N    124.84  3.000
 SLI  C9   C8   N    116.06  3.000
 SLI  H9   C9   C10  119.52  3.000
 SLI  H9   C9   C8   119.74  3.000
 SLI  C10  C9   C8   120.75  3.000
 SLI  H10  C10  C11  120.41  3.000
 SLI  H10  C10  C9   119.28  3.000
 SLI  C11  C10  C9   120.31  3.000
 SLI  H11  C11  C12  120.53  3.000
 SLI  H11  C11  C10  120.52  3.000
 SLI  C12  C11  C10  118.95  3.000
 SLI  H12  C12  C13  118.60  3.000
 SLI  H12  C12  C11  119.95  3.000
 SLI  C13  C12  C11  121.45  3.000
 SLI  H13  C13  C12  119.19  3.000
 SLI  H13  C13  C8   121.35  3.000
 SLI  C12  C13  C8   119.46  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
 SLI  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 SLI  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 SLI  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 SLI  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 SLI  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 SLI  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 SLI  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 SLI  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 SLI  CONST_09  C12  C13  C8   C9     0.00   0.0  0
 SLI  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 SLI  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 SLI  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 SLI  CONST_13  C10  C9   C8   N    180.00   0.0  0
 SLI  CONST_14  C12  C13  C8   N    180.00   0.0  0
 SLI  CONST_15  C3   C2   C1   O1   180.00   0.0  0
 SLI  CONST_16  C5   C6   C1   O1   180.00   0.0  0
 SLI  CONST_17  C7   C2   C3   C4   180.00   0.0  0
 SLI  CONST_18  C7   C2   C1   C6   180.00   0.0  0
 SLI  CONST_19  H3   C3   C2   C1   180.00   0.0  0
 SLI  CONST_20  H5   C5   C6   C1   180.00   0.0  0
 SLI  CONST_21  H6   C6   C1   C2   180.00   0.0  0
 SLI  CONST_22  H4   C4   C3   C2   180.00   0.0  0
 SLI  CONST_23  H10  C10  C9   C8   180.00   0.0  0
 SLI  CONST_24  H12  C12  C13  C8   180.00   0.0  0
 SLI  CONST_25  H13  C13  C8   C9   180.00   0.0  0
 SLI  CONST_26  H11  C11  C10  C9   180.00   0.0  0
 SLI  CONST_27  H9   C9   C10  C11  180.00   0.0  0
 SLI  CONST_28  C8   N    C7   C2   180.00   0.0  0
 SLI  CONST_29  C9   C8   N    C7   180.00   0.0  0
 SLI  CONST_30  C13  C8   N    C7     0.00   0.0  0
 SLI  CONST_31  HN   N    C8   C9     0.00   0.0  0
 SLI  CONST_32  C8   N    C7   O2     0.00   0.0  0
 SLI  Var_01    C1   C2   C7   N    170.20  30.0  2

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
 SLI  plan-1  C1   0.020
 SLI  plan-1  O1   0.020
 SLI  plan-1  C2   0.020
 SLI  plan-1  C3   0.020
 SLI  plan-1  C4   0.020
 SLI  plan-1  C5   0.020
 SLI  plan-1  C6   0.020
 SLI  plan-1  C7   0.020
 SLI  plan-1  H3   0.020
 SLI  plan-1  H4   0.020
 SLI  plan-1  H5   0.020
 SLI  plan-1  H6   0.020
 SLI  plan-2  N    0.020
 SLI  plan-2  C8   0.020
 SLI  plan-2  C9   0.020
 SLI  plan-2  C10  0.020
 SLI  plan-2  C11  0.020
 SLI  plan-2  C12  0.020
 SLI  plan-2  C13  0.020
 SLI  plan-2  H9   0.020
 SLI  plan-2  H10  0.020
 SLI  plan-2  H11  0.020
 SLI  plan-2  H12  0.020
 SLI  plan-2  H13  0.020
 SLI  plan-3  N    0.020
 SLI  plan-3  C2   0.020
 SLI  plan-3  O2   0.020
 SLI  plan-3  C7   0.020
 SLI  plan-3  C8   0.020
 SLI  plan-3  HN   0.020

