# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:57:37 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-(4-acetamidophenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O
#
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
 S1C  S1C  '3-(4-acetamidophenyl)benzoic acid'  ligand  31  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S1C
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
 S1C  N    N  NH1    0  -0.736   4.3370  -0.1846   0.0393
 S1C  C    C  CH3    0  -0.783   6.6147   0.6006  -0.0221
 S1C  O    O  O      0  -0.474   4.7476   1.9409  -0.6611
 S1C  C1   C  C      0   0.515   5.1486   0.8641  -0.2539
 S1C  C10  C  CR16   0  -0.230  -3.2482  -2.2607  -0.4283
 S1C  C11  C  CR16   0  -0.306  -4.0918  -1.1950  -0.1488
 S1C  C12  C  CR6    0  -0.079  -3.5647   0.0563   0.1605
 S1C  C13  C  CR16   0  -0.365  -2.1831   0.2121   0.1843
 S1C  C14  C  C      0   0.399  -4.4801   1.2346   0.4741
 S1C  C2   C  CR6    0   0.357   2.9443  -0.2754  -0.0233
 S1C  C3   C  CR16   0  -0.300   2.0995   0.7403  -0.4728
 S1C  C4   C  CR16   0  -0.304   0.7274   0.5398  -0.4891
 S1C  C5   C  CR6    0   0.078   0.1447  -0.6548  -0.0710
 S1C  C6   C  CR16   0  -0.302   1.0031  -1.6628   0.3725
 S1C  C7   C  CR16   0  -0.332   2.3721  -1.4792   0.3970
 S1C  C8   C  CR6    0   0.115  -1.3184  -0.8463  -0.0965
 S1C  C9   C  CR16   0  -0.325  -1.8719  -2.0907  -0.4046
 S1C  O1   O  OC    -1  -0.594  -5.7058   1.0180   0.4182
 S1C  O2   O  O      0  -0.592  -3.9253   2.3140   0.7571
 S1C  H3   H  HNH1   0   0.415   4.7957  -1.0189   0.3716
 S1C  H1   H  HCH3   0   0.254   6.8420  -0.4277   0.2507
 S1C  H2   H  HCH3   0   0.271   7.1745   0.8544  -0.9215
 S1C  H    H  HCH3   0   0.274   6.9710   1.2522   0.7764
 S1C  H9   H  HCR6   0   0.250  -3.6624  -3.2297  -0.6767
 S1C  H10  H  HCR6   0   0.244  -5.1645  -1.3329  -0.1713
 S1C  H11  H  HCR6   0   0.240  -1.7773   1.1802   0.4498
 S1C  H4   H  HCR6   0   0.281   2.4952   1.6803  -0.8184
 S1C  H5   H  HCR6   0   0.254   0.1017   1.3415  -0.8615
 S1C  H6   H  HCR6   0   0.256   0.6015  -2.6038   0.7263
 S1C  H7   H  HCR6   0   0.270   3.0072  -2.2803   0.7573
 S1C  H8   H  HCR6   0   0.249  -1.2271  -2.9271  -0.6458

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
 S1C  C10  C11  aromatic  1.388  0.020  1.388
 S1C  C10  C9   aromatic  1.387  0.020  1.387
 S1C  C11  C12  aromatic  1.393  0.020  1.393
 S1C  C9   C8   aromatic  1.396  0.020  1.396
 S1C  O2   C14  deloc     1.246  0.020  1.246
 S1C  C12  C14  single    1.525  0.020  1.525
 S1C  C12  C13  aromatic  1.391  0.020  1.391
 S1C  C8   C13  aromatic  1.395  0.020  1.395
 S1C  C8   C5   single    1.476  0.020  1.476
 S1C  C14  O1   deloc     1.246  0.020  1.246
 S1C  C5   C6   aromatic  1.396  0.020  1.396
 S1C  C5   C4   aromatic  1.393  0.020  1.393
 S1C  C6   C7   aromatic  1.381  0.020  1.381
 S1C  C4   C3   aromatic  1.387  0.020  1.387
 S1C  C7   C2   aromatic  1.398  0.020  1.398
 S1C  C3   C2   aromatic  1.396  0.020  1.396
 S1C  C2   N    single    1.397  0.020  1.397
 S1C  N    C1   single    1.358  0.020  1.358
 S1C  O    C1   double    1.219  0.020  1.219
 S1C  C1   C    single    1.507  0.020  1.507
 S1C  N    H3   single    0.860  0.020  1.020
 S1C  C    H1   single    0.970  0.020  1.090
 S1C  C    H2   single    0.970  0.020  1.090
 S1C  C    H    single    0.970  0.020  1.090
 S1C  C10  H9   single    0.930  0.020  1.080
 S1C  C11  H10  single    0.930  0.020  1.080
 S1C  C13  H11  single    0.930  0.020  1.080
 S1C  C3   H4   single    0.930  0.020  1.080
 S1C  C4   H5   single    0.930  0.020  1.080
 S1C  C6   H6   single    0.930  0.020  1.080
 S1C  C7   H7   single    0.930  0.020  1.080
 S1C  C9   H8   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
 S1C  H3   N    C2   114.49  3.000
 S1C  H3   N    C1   115.99  3.000
 S1C  C2   N    C1   129.51  3.000
 S1C  H    C    H2   107.31  3.000
 S1C  H    C    H1   108.24  3.000
 S1C  H2   C    H1   108.65  3.000
 S1C  H    C    C1   109.02  3.000
 S1C  H2   C    C1   109.39  3.000
 S1C  H1   C    C1   114.02  3.000
 S1C  O    C1   C    121.72  3.000
 S1C  C    C1   N    114.39  3.000
 S1C  O    C1   N    123.89  3.000
 S1C  H9   C10  C9   119.56  3.000
 S1C  H9   C10  C11  120.06  3.000
 S1C  C9   C10  C11  120.37  3.000
 S1C  H10  C11  C12  119.64  3.000
 S1C  H10  C11  C10  120.05  3.000
 S1C  C12  C11  C10  120.31  3.000
 S1C  C14  C12  C13  120.42  3.000
 S1C  C13  C12  C11  118.72  3.000
 S1C  C14  C12  C11  120.85  3.000
 S1C  H11  C13  C8   119.69  3.000
 S1C  H11  C13  C12  118.47  3.000
 S1C  C8   C13  C12  121.82  3.000
 S1C  O2   C14  O1   126.78  3.000
 S1C  O1   C14  C12  116.56  3.000
 S1C  O2   C14  C12  116.66  3.000
 S1C  C7   C2   C3   118.42  3.000
 S1C  C3   C2   N    124.79  3.000
 S1C  C7   C2   N    116.79  3.000
 S1C  H4   C3   C4   119.09  3.000
 S1C  H4   C3   C2   121.08  3.000
 S1C  C4   C3   C2   119.83  3.000
 S1C  H5   C4   C5   119.75  3.000
 S1C  H5   C4   C3   117.94  3.000
 S1C  C5   C4   C3   122.30  3.000
 S1C  C8   C5   C6   121.42  3.000
 S1C  C6   C5   C4   117.20  3.000
 S1C  C8   C5   C4   121.38  3.000
 S1C  H6   C6   C7   118.51  3.000
 S1C  H6   C6   C5   120.21  3.000
 S1C  C7   C6   C5   121.26  3.000
 S1C  H7   C7   C6   119.23  3.000
 S1C  H7   C7   C2   119.78  3.000
 S1C  C6   C7   C2   120.99  3.000
 S1C  C9   C8   C5   120.83  3.000
 S1C  C5   C8   C13  120.83  3.000
 S1C  C9   C8   C13  118.35  3.000
 S1C  H8   C9   C8   120.08  3.000
 S1C  H8   C9   C10  119.49  3.000
 S1C  C8   C9   C10  120.43  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
 S1C  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 S1C  CONST_02  C13  C8   C9   C10    0.00   0.0  0
 S1C  CONST_03  C5   C8   C9   C10  180.00   0.0  0
 S1C  CONST_04  C8   C9   C10  C11    0.00   0.0  0
 S1C  CONST_05  C8   C13  C12  C11    0.00   0.0  0
 S1C  CONST_06  C9   C10  C11  C12    0.00   0.0  0
 S1C  CONST_07  C9   C8   C13  C12    0.00   0.0  0
 S1C  CONST_08  C5   C8   C13  C12  180.00   0.0  0
 S1C  CONST_11  C5   C6   C7   C2     0.00   0.0  0
 S1C  CONST_12  C5   C4   C3   C2     0.00   0.0  0
 S1C  CONST_13  C8   C5   C4   C3   180.00   0.0  0
 S1C  CONST_14  C6   C5   C4   C3     0.00   0.0  0
 S1C  CONST_15  C6   C7   C2   C3     0.00   0.0  0
 S1C  CONST_17  C7   C6   C5   C4     0.00   0.0  0
 S1C  CONST_18  C7   C2   C3   C4     0.00   0.0  0
 S1C  CONST_20  C8   C5   C6   C7   180.00   0.0  0
 S1C  CONST_21  C6   C7   C2   N    180.00   0.0  0
 S1C  CONST_22  C4   C3   C2   N    180.00   0.0  0
 S1C  CONST_23  C14  C12  C11  C10  180.00   0.0  0
 S1C  CONST_24  C8   C13  C12  C14  180.00   0.0  0
 S1C  CONST_25  H8   C9   C10  C11  180.00   0.0  0
 S1C  CONST_26  H11  C13  C12  C11  180.00   0.0  0
 S1C  CONST_27  H9   C10  C11  C12  180.00   0.0  0
 S1C  CONST_28  H10  C11  C12  C13  180.00   0.0  0
 S1C  CONST_29  H6   C6   C7   C2   180.00   0.0  0
 S1C  CONST_30  H5   C4   C3   C2   180.00   0.0  0
 S1C  CONST_31  H7   C7   C2   C3   180.00   0.0  0
 S1C  CONST_32  H4   C3   C4   C5   180.00   0.0  0
 S1C  CONST_33  C7   C2   N    C1   180.00   0.0  0
 S1C  CONST_34  C3   C2   N    C1     0.00   0.0  0
 S1C  CONST_35  H3   N    C2   C3   180.00   0.0  0
 S1C  CONST_36  C2   N    C1   C    180.00   0.0  0
 S1C  CONST_37  C2   N    C1   O      0.00   0.0  0
 S1C  Var_01    O2   C14  C12  C11  179.11  30.0  2
 S1C  Var_02    H1   C    C1   N      6.06  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
 S1C  plan-1  C10  0.020
 S1C  plan-1  C11  0.020
 S1C  plan-1  C12  0.020
 S1C  plan-1  C13  0.020
 S1C  plan-1  C14  0.020
 S1C  plan-1  C5   0.020
 S1C  plan-1  C8   0.020
 S1C  plan-1  C9   0.020
 S1C  plan-1  H9   0.020
 S1C  plan-1  H10  0.020
 S1C  plan-1  H11  0.020
 S1C  plan-1  H8   0.020
 S1C  plan-2  N    0.020
 S1C  plan-2  C2   0.020
 S1C  plan-2  C3   0.020
 S1C  plan-2  C4   0.020
 S1C  plan-2  C5   0.020
 S1C  plan-2  C6   0.020
 S1C  plan-2  C7   0.020
 S1C  plan-2  C8   0.020
 S1C  plan-2  H4   0.020
 S1C  plan-2  H5   0.020
 S1C  plan-2  H6   0.020
 S1C  plan-2  H7   0.020
 S1C  plan-3  N    0.020
 S1C  plan-3  C    0.020
 S1C  plan-3  O    0.020
 S1C  plan-3  C1   0.020
 S1C  plan-3  C2   0.020
 S1C  plan-3  H3   0.020
 S1C  plan-4  C12  0.020
 S1C  plan-4  C14  0.020
 S1C  plan-4  O1   0.020
 S1C  plan-4  O2   0.020

