# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:10:22 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-(acetyloxy)-2-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)ONC(=O)c1ccccc1O
#
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
 SCL  SCL  N-(acetyloxy)-2-hydroxybenzamide  ligand  23  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SCL
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
 SCL  C1   C  CR6   0  -0.215   0.1554  -0.1339  -1.1978
 SCL  C2   C  CR6   0   0.282  -0.6990   0.0530  -2.3050
 SCL  C3   C  CR16  0  -0.333  -0.1501   0.1588  -3.5866
 SCL  C4   C  CR16  0  -0.153   1.2128   0.0719  -3.7729
 SCL  C5   C  CR16  0  -0.262   2.0674  -0.1268  -2.6889
 SCL  C6   C  CR16  0  -0.230   1.5353  -0.2300  -1.4234
 SCL  C7   C  C     0   0.444  -0.4598  -0.2181   0.1426
 SCL  C8   C  C     0   0.628   0.1581   0.3719   3.4353
 SCL  C9   C  CH3   0  -0.831  -0.5652  -0.0223   4.6819
 SCL  N1   N  NH1   0  -0.249   0.3682  -0.1203   1.2082
 SCL  O1   O  OH1   0  -0.581  -2.0224   0.1417  -2.1943
 SCL  O2   O  O     0  -0.593  -1.6764  -0.3036   0.2966
 SCL  O3   O  O2    0  -0.277  -0.1939  -0.4497   2.4133
 SCL  O4   O  O     0  -0.432   0.9415   1.2662   3.3095
 SCL  H3   H  HCR6  0   0.257  -0.8155   0.3014  -4.4284
 SCL  H4   H  HCR6  0   0.232   1.6178   0.1455  -4.7741
 SCL  H5   H  HCR6  0   0.246   3.1350  -0.2071  -2.8379
 SCL  H6   H  HCR6  0   0.252   2.2209  -0.4032  -0.6038
 SCL  H91  H  HCH3  0   0.311  -0.0078   0.3147   5.5512
 SCL  H92  H  HCH3  0   0.303  -1.5448   0.4583   4.6937
 SCL  H93  H  HCH3  0   0.314  -0.7183  -1.0978   4.7439
 SCL  HN1  H  HNH1  0   0.404   1.3586  -0.3141   1.1545
 SCL  HO1  H  HOH1  0   0.485  -2.2512  -0.0178  -1.2492

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
 SCL  C1  C2   aromatic  1.411  0.020  1.411
 SCL  C1  C6   aromatic  1.402  0.020  1.402
 SCL  C1  C7   single    1.477  0.020  1.477
 SCL  C2  C3   aromatic  1.398  0.020  1.398
 SCL  C2  O1   single    1.331  0.020  1.331
 SCL  C3  C4   aromatic  1.378  0.020  1.378
 SCL  C3  H3   single    0.930  0.020  1.080
 SCL  C4  C5   aromatic  1.395  0.020  1.395
 SCL  C4  H4   single    0.930  0.020  1.080
 SCL  C5  C6   aromatic  1.377  0.020  1.377
 SCL  C5  H5   single    0.930  0.020  1.080
 SCL  C6  H6   single    0.930  0.020  1.080
 SCL  C7  N1   single    1.353  0.020  1.353
 SCL  C7  O2   double    1.229  0.020  1.229
 SCL  C8  C9   single    1.494  0.020  1.494
 SCL  C8  O3   single    1.358  0.020  1.358
 SCL  C8  O4   double    1.196  0.020  1.196
 SCL  C9  H91  single    0.970  0.020  1.090
 SCL  C9  H92  single    0.970  0.020  1.090
 SCL  C9  H93  single    0.970  0.020  1.090
 SCL  N1  O3   single    1.370  0.020  1.370
 SCL  N1  HN1  single    0.890  0.020  1.040
 SCL  O1  HO1  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
 SCL  C7   C1  C6   123.52  3.000
 SCL  C7   C1  C2   117.87  3.000
 SCL  C6   C1  C2   118.62  3.000
 SCL  O1   C2  C3   117.49  3.000
 SCL  O1   C2  C1   123.07  3.000
 SCL  C3   C2  C1   119.44  3.000
 SCL  H3   C3  C4   120.73  3.000
 SCL  H3   C3  C2   118.78  3.000
 SCL  C4   C3  C2   120.49  3.000
 SCL  H4   C4  C5   119.95  3.000
 SCL  H4   C4  C3   119.39  3.000
 SCL  C5   C4  C3   120.65  3.000
 SCL  H5   C5  C6   120.19  3.000
 SCL  H5   C5  C4   120.58  3.000
 SCL  C6   C5  C4   119.23  3.000
 SCL  H6   C6  C5   117.59  3.000
 SCL  H6   C6  C1   120.84  3.000
 SCL  C5   C6  C1   121.56  3.000
 SCL  O2   C7  N1   120.80  3.000
 SCL  O2   C7  C1   121.99  3.000
 SCL  N1   C7  C1   117.10  3.000
 SCL  O4   C8  O3   122.91  3.000
 SCL  O4   C8  C9   127.04  3.000
 SCL  O3   C8  C9   110.05  3.000
 SCL  H93  C9  H92  107.96  3.000
 SCL  H93  C9  H91  109.46  3.000
 SCL  H92  C9  H91  108.38  3.000
 SCL  H93  C9  C8   112.11  3.000
 SCL  H92  C9  C8   109.11  3.000
 SCL  H91  C9  C8   109.72  3.000
 SCL  HN1  N1  O3   113.75  3.000
 SCL  HN1  N1  C7   122.96  3.000
 SCL  O3   N1  C7   115.11  3.000
 SCL  HO1  O1  C2   107.45  3.000
 SCL  N1   O3  C8   114.22  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
 SCL  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 SCL  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 SCL  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 SCL  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 SCL  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 SCL  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 SCL  CONST_07  C7   C1  C2  C3   180.00   0.0  0
 SCL  CONST_08  O1   C2  C3  C4   180.00   0.0  0
 SCL  CONST_09  C7   C1  C6  C5   180.00   0.0  0
 SCL  CONST_10  O1   C2  C1  C6   180.00   0.0  0
 SCL  CONST_11  H3   C3  C2  C1   180.00   0.0  0
 SCL  CONST_12  H5   C5  C6  C1   180.00   0.0  0
 SCL  CONST_13  H6   C6  C1  C2   180.00   0.0  0
 SCL  CONST_14  H4   C4  C3  C2   180.00   0.0  0
 SCL  CONST_15  O3   N1  C7  C1   180.00   0.0  0
 SCL  Var_01    N1   C7  C1  C2  -166.76  30.0  2
 SCL  Var_02    O4   C8  O3  N1    -3.46  30.0  2
 SCL  Var_03    H91  C9  C8  O3   155.94  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
 SCL  plan-1  C1   0.020
 SCL  plan-1  C2   0.020
 SCL  plan-1  C3   0.020
 SCL  plan-1  C4   0.020
 SCL  plan-1  C5   0.020
 SCL  plan-1  C6   0.020
 SCL  plan-1  C7   0.020
 SCL  plan-1  O1   0.020
 SCL  plan-1  H3   0.020
 SCL  plan-1  H4   0.020
 SCL  plan-1  H5   0.020
 SCL  plan-1  H6   0.020
 SCL  plan-2  C1   0.020
 SCL  plan-2  C7   0.020
 SCL  plan-2  N1   0.020
 SCL  plan-2  O2   0.020
 SCL  plan-2  O3   0.020
 SCL  plan-2  HN1  0.020
 SCL  plan-3  C8   0.020
 SCL  plan-3  C9   0.020
 SCL  plan-3  O3   0.020
 SCL  plan-3  O4   0.020

