# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:24:40 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-[(phenylmethyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NCc2ccccc2)cc1
#
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
 S1G  S1G  '4-[(phenylmethyl)amino]benzoic acid'  ligand  29  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S1G
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
 S1G  N1   N  NH1    0  -0.693  13.5699  22.9894   0.8485
 S1G  C4   C  CR6    0   0.085  11.5422  23.4936   2.1843
 S1G  C5   C  CR16   0  -0.298  10.2962  23.0292   2.5955
 S1G  C6   C  CR16   0  -0.242   9.2986  23.9151   2.9801
 S1G  C7   C  CH2    0  -0.360  12.6291  22.5060   1.8205
 S1G  C8   C  CR6    0   0.367  13.3023  23.0181  -0.4958
 S1G  C10  C  CR16   0  -0.287  11.7870  22.8839  -2.3779
 S1G  C13  C  CR16   0  -0.336  14.3409  23.2552  -1.4106
 S1G  C1   C  CR16   0  -0.268   9.5339  25.2833   2.9514
 S1G  C11  C  CR6    0  -0.127  12.8109  23.1175  -3.2906
 S1G  C12  C  CR16   0  -0.282  14.0927  23.3014  -2.7687
 S1G  C14  C  C      0   0.382  12.5490  23.1691  -4.7860
 S1G  C2   C  CR16   0  -0.239  10.7726  25.7550   2.5360
 S1G  C3   C  CR16   0  -0.286  11.7693  24.8658   2.1560
 S1G  C9   C  CR16   0  -0.323  12.0116  22.8339  -1.0098
 S1G  O1   O  O      0  -0.597  13.5331  23.4030  -5.5178
 S1G  O2   O  OC    -1  -0.597  11.3730  22.9751  -5.1582
 S1G  H1   H  HNH1   0   0.383  14.5404  22.9381   1.1066
 S1G  H2   H  HCR6   0   0.246  10.1018  21.9624   2.6105
 S1G  H3   H  HCR6   0   0.251   8.3347  23.5361   3.2955
 S1G  H4   H  HCH2   0   0.239  12.1642  21.5652   1.4993
 S1G  H5   H  HCH2   0   0.277  13.1971  22.2645   2.7212
 S1G  H6   H  HCR6   0   0.232  10.7786  22.7356  -2.7429
 S1G  H7   H  HCR6   0   0.243  15.3504  23.3996  -1.0410
 S1G  H8   H  HCR6   0   0.251   8.7564  25.9767   3.2451
 S1G  H9   H  HCR6   0   0.231  14.9189  23.4829  -3.4443
 S1G  H10  H  HCR6   0   0.250  10.9638  26.8203   2.5061
 S1G  H11  H  HCR6   0   0.245  12.7305  25.2420   1.8281
 S1G  H12  H  HCR6   0   0.253  11.1748  22.6555  -0.3472

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
 S1G  O1   C14  deloc     1.249  0.020  1.249
 S1G  O2   C14  deloc     1.249  0.020  1.249
 S1G  C14  C11  single    1.519  0.020  1.519
 S1G  C11  C12  aromatic  1.396  0.020  1.396
 S1G  C11  C10  aromatic  1.391  0.020  1.391
 S1G  C12  C13  aromatic  1.381  0.020  1.381
 S1G  C10  C9   aromatic  1.387  0.020  1.387
 S1G  C13  C8   aromatic  1.404  0.020  1.404
 S1G  C9   C8   aromatic  1.401  0.020  1.401
 S1G  C8   N1   single    1.371  0.020  1.371
 S1G  N1   C7   single    1.436  0.020  1.436
 S1G  C7   C4   single    1.513  0.020  1.513
 S1G  C5   C4   aromatic  1.392  0.020  1.392
 S1G  C5   C6   aromatic  1.388  0.020  1.388
 S1G  C4   C3   aromatic  1.391  0.020  1.391
 S1G  C6   C1   aromatic  1.389  0.020  1.389
 S1G  C3   C2   aromatic  1.389  0.020  1.389
 S1G  C1   C2   aromatic  1.389  0.020  1.389
 S1G  N1   H1   single    0.890  0.020  1.040
 S1G  C5   H2   single    0.930  0.020  1.080
 S1G  C6   H3   single    0.930  0.020  1.080
 S1G  C7   H4   single    0.970  0.020  1.090
 S1G  C7   H5   single    0.970  0.020  1.090
 S1G  C10  H6   single    0.930  0.020  1.080
 S1G  C13  H7   single    0.930  0.020  1.080
 S1G  C1   H8   single    0.930  0.020  1.080
 S1G  C12  H9   single    0.930  0.020  1.080
 S1G  C2   H10  single    0.930  0.020  1.080
 S1G  C3   H11  single    0.930  0.020  1.080
 S1G  C9   H12  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
 S1G  H1   N1   C8   116.18  3.000
 S1G  H1   N1   C7   116.19  3.000
 S1G  C8   N1   C7   122.86  3.000
 S1G  C3   C4   C7   121.44  3.000
 S1G  C3   C4   C5   118.77  3.000
 S1G  C7   C4   C5   119.76  3.000
 S1G  H2   C5   C6   119.67  3.000
 S1G  H2   C5   C4   119.52  3.000
 S1G  C6   C5   C4   120.81  3.000
 S1G  H3   C6   C1   120.12  3.000
 S1G  H3   C6   C5   119.80  3.000
 S1G  C1   C6   C5   120.08  3.000
 S1G  H5   C7   H4   105.79  3.000
 S1G  H5   C7   C4   108.64  3.000
 S1G  H4   C7   C4   109.00  3.000
 S1G  H5   C7   N1   106.97  3.000
 S1G  H4   C7   N1   111.59  3.000
 S1G  C4   C7   N1   114.43  3.000
 S1G  C9   C8   C13  117.68  3.000
 S1G  C9   C8   N1   122.46  3.000
 S1G  C13  C8   N1   119.86  3.000
 S1G  H6   C10  C9   118.58  3.000
 S1G  H6   C10  C11  119.16  3.000
 S1G  C9   C10  C11  122.26  3.000
 S1G  H7   C13  C12  119.85  3.000
 S1G  H7   C13  C8   119.27  3.000
 S1G  C12  C13  C8   120.88  3.000
 S1G  H8   C1   C2   120.28  3.000
 S1G  H8   C1   C6   120.25  3.000
 S1G  C2   C1   C6   119.47  3.000
 S1G  C14  C11  C12  121.45  3.000
 S1G  C12  C11  C10  116.90  3.000
 S1G  C14  C11  C10  121.64  3.000
 S1G  H9   C12  C11  119.31  3.000
 S1G  H9   C12  C13  118.82  3.000
 S1G  C11  C12  C13  121.87  3.000
 S1G  O2   C14  O1   126.63  3.000
 S1G  O2   C14  C11  116.78  3.000
 S1G  O1   C14  C11  116.58  3.000
 S1G  H10  C2   C3   119.72  3.000
 S1G  H10  C2   C1   119.99  3.000
 S1G  C3   C2   C1   120.29  3.000
 S1G  H11  C3   C2   119.83  3.000
 S1G  H11  C3   C4   119.58  3.000
 S1G  C2   C3   C4   120.58  3.000
 S1G  H12  C9   C10  118.98  3.000
 S1G  H12  C9   C8   120.61  3.000
 S1G  C10  C9   C8   120.40  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
 S1G  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 S1G  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 S1G  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 S1G  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 S1G  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 S1G  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 S1G  CONST_07  C11  C12  C13  C8     0.00   0.0  0
 S1G  CONST_08  C11  C10  C9   C8     0.00   0.0  0
 S1G  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 S1G  CONST_10  C13  C8   C9   C10    0.00   0.0  0
 S1G  CONST_11  C9   C10  C11  C12    0.00   0.0  0
 S1G  CONST_12  C9   C8   C13  C12    0.00   0.0  0
 S1G  CONST_13  C12  C13  C8   N1   180.00   0.0  0
 S1G  CONST_14  C10  C9   C8   N1   180.00   0.0  0
 S1G  CONST_15  C7   C4   C5   C6   180.00   0.0  0
 S1G  CONST_16  C2   C3   C4   C7   180.00   0.0  0
 S1G  CONST_17  C14  C11  C12  C13  180.00   0.0  0
 S1G  CONST_18  C9   C10  C11  C14  180.00   0.0  0
 S1G  CONST_19  H3   C6   C5   C4   180.00   0.0  0
 S1G  CONST_20  H10  C2   C3   C4   180.00   0.0  0
 S1G  CONST_21  H11  C3   C4   C5   180.00   0.0  0
 S1G  CONST_22  H8   C1   C6   C5   180.00   0.0  0
 S1G  CONST_23  H9   C12  C13  C8   180.00   0.0  0
 S1G  CONST_24  H6   C10  C9   C8   180.00   0.0  0
 S1G  CONST_25  H12  C9   C8   C13  180.00   0.0  0
 S1G  CONST_26  H2   C5   C6   C1   180.00   0.0  0
 S1G  CONST_27  H7   C13  C12  C11  180.00   0.0  0
 S1G  CONST_28  C13  C8   N1   C7   180.00   0.0  0
 S1G  CONST_29  C9   C8   N1   C7     0.00   0.0  0
 S1G  CONST_30  H1   N1   C8   C13    0.00   0.0  0
 S1G  Var_01    C5   C4   C7   N1   151.29  30.0  2
 S1G  Var_02    C8   N1   C7   C4   -79.25  30.0  1
 S1G  Var_03    O1   C14  C11  C10  179.05  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
 S1G  plan-1  C4   0.020
 S1G  plan-1  C5   0.020
 S1G  plan-1  C6   0.020
 S1G  plan-1  C7   0.020
 S1G  plan-1  C1   0.020
 S1G  plan-1  C2   0.020
 S1G  plan-1  C3   0.020
 S1G  plan-1  H2   0.020
 S1G  plan-1  H3   0.020
 S1G  plan-1  H8   0.020
 S1G  plan-1  H10  0.020
 S1G  plan-1  H11  0.020
 S1G  plan-2  N1   0.020
 S1G  plan-2  C8   0.020
 S1G  plan-2  C10  0.020
 S1G  plan-2  C13  0.020
 S1G  plan-2  C11  0.020
 S1G  plan-2  C12  0.020
 S1G  plan-2  C14  0.020
 S1G  plan-2  C9   0.020
 S1G  plan-2  H6   0.020
 S1G  plan-2  H7   0.020
 S1G  plan-2  H9   0.020
 S1G  plan-2  H12  0.020
 S1G  plan-3  N1   0.020
 S1G  plan-3  C7   0.020
 S1G  plan-3  C8   0.020
 S1G  plan-3  H1   0.020
 S1G  plan-4  C11  0.020
 S1G  plan-4  C14  0.020
 S1G  plan-4  O1   0.020
 S1G  plan-4  O2   0.020

