# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:34:24 2021
#   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  30  17  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.689  13.5474  22.7333   0.8853
 S1G  C4   C  CR6   0   0.076  11.5266  23.4144   2.1696
 S1G  C5   C  CR16  0  -0.297  10.2969  23.0308   2.6982
 S1G  C6   C  CR16  0  -0.243   9.3362  23.9789   3.0220
 S1G  C7   C  CH2   0  -0.357  12.5728  22.3605   1.8711
 S1G  C8   C  CR6   0   0.406  13.2870  22.8682  -0.4362
 S1G  C10  C  CR16  0  -0.251  11.8055  22.7081  -2.3431
 S1G  C13  C  CR16  0  -0.339  14.3055  23.2983  -1.3101
 S1G  C1   C  CR16  0  -0.269   9.5915  25.3283   2.8139
 S1G  C11  C  CR6   0  -0.121  12.8172  23.1312  -3.2080
 S1G  C12  C  CR16  0  -0.247  14.0705  23.4238  -2.6581
 S1G  C14  C  C     0   0.515  12.6200  23.2862  -4.6542
 S1G  C2   C  CR16  0  -0.241  10.8130  25.7178   2.2813
 S1G  C3   C  CR16  0  -0.285  11.7740  24.7669   1.9619
 S1G  C9   C  CR16  0  -0.323  12.0249  22.5805  -0.9864
 S1G  O1   O  O     0  -0.460  13.4797  23.6523  -5.4267
 S1G  O2   O  OH1   0  -0.603  11.3863  22.9839  -5.0547
 S1G  H1   H  HNH1  0   0.398  14.4519  23.0253   1.2137
 S1G  H2   H  HCR6  0   0.250  10.0843  21.9792   2.8547
 S1G  H3   H  HCR6  0   0.255   8.3857  23.6622   3.4319
 S1G  H4   H  HCH2  0   0.252  12.0777  21.4287   1.5807
 S1G  H5   H  HCH2  0   0.288  13.1194  22.1316   2.7874
 S1G  H6   H  HCR6  0   0.261  10.8200  22.4735  -2.7224
 S1G  H7   H  HCR6  0   0.263  15.2854  23.5319  -0.9111
 S1G  H8   H  HCR6  0   0.254   8.8432  26.0700   3.0620
 S1G  H9   H  HCR6  0   0.258  14.8764  23.7565  -3.2995
 S1G  H10  H  HCR6  0   0.254  11.0216  26.7666   2.1126
 S1G  H11  H  HCR6  0   0.247  12.7211  25.0862   1.5450
 S1G  H12  H  HCR6  0   0.266  11.2054  22.2637  -0.3558
 S1G  H13  H  HOH1  0   0.482  11.3165  23.1090  -6.0120

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  double    1.212  0.020  1.212
 S1G  O2   C14  single    1.332  0.020  1.332
 S1G  C14  C11  single    1.468  0.020  1.468
 S1G  C11  C12  aromatic  1.400  0.020  1.400
 S1G  C11  C10  aromatic  1.397  0.020  1.397
 S1G  C12  C13  aromatic  1.374  0.020  1.374
 S1G  C10  C9   aromatic  1.380  0.020  1.380
 S1G  C13  C8   aromatic  1.409  0.020  1.409
 S1G  C9   C8   aromatic  1.407  0.020  1.407
 S1G  C8   N1   single    1.354  0.020  1.354
 S1G  N1   C7   single    1.435  0.020  1.435
 S1G  C7   C4   single    1.515  0.020  1.515
 S1G  C5   C4   aromatic  1.392  0.020  1.392
 S1G  C5   C6   aromatic  1.388  0.020  1.388
 S1G  C4   C3   aromatic  1.390  0.020  1.390
 S1G  C6   C1   aromatic  1.389  0.020  1.389
 S1G  C3   C2   aromatic  1.389  0.020  1.389
 S1G  C1   C2   aromatic  1.388  0.020  1.388
 S1G  N1   H1   single    0.860  0.020  1.020
 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
 S1G  O2   H13  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
 S1G  H1   N1   C8   117.58  3.000
 S1G  H1   N1   C7   117.51  3.000
 S1G  C8   N1   C7   124.45  3.000
 S1G  C3   C4   C7   121.63  3.000
 S1G  C3   C4   C5   118.80  3.000
 S1G  C7   C4   C5   119.55  3.000
 S1G  H2   C5   C6   119.54  3.000
 S1G  H2   C5   C4   119.68  3.000
 S1G  C6   C5   C4   120.78  3.000
 S1G  H3   C6   C1   120.16  3.000
 S1G  H3   C6   C5   119.75  3.000
 S1G  C1   C6   C5   120.09  3.000
 S1G  H5   C7   H4   105.72  3.000
 S1G  H5   C7   C4   109.05  3.000
 S1G  H4   C7   C4   109.40  3.000
 S1G  H5   C7   N1   106.92  3.000
 S1G  H4   C7   N1   110.25  3.000
 S1G  C4   C7   N1   115.06  3.000
 S1G  C9   C8   C13  117.93  3.000
 S1G  C9   C8   N1   122.28  3.000
 S1G  C13  C8   N1   119.78  3.000
 S1G  H6   C10  C9   118.00  3.000
 S1G  H6   C10  C11  120.56  3.000
 S1G  C9   C10  C11  121.44  3.000
 S1G  H7   C13  C12  119.75  3.000
 S1G  H7   C13  C8   119.41  3.000
 S1G  C12  C13  C8   120.84  3.000
 S1G  H8   C1   C2   120.26  3.000
 S1G  H8   C1   C6   120.28  3.000
 S1G  C2   C1   C6   119.46  3.000
 S1G  C14  C11  C12  119.04  3.000
 S1G  C12  C11  C10  117.95  3.000
 S1G  C14  C11  C10  123.02  3.000
 S1G  H9   C12  C11  119.88  3.000
 S1G  H9   C12  C13  118.82  3.000
 S1G  C11  C12  C13  121.30  3.000
 S1G  O2   C14  O1   122.26  3.000
 S1G  O2   C14  C11  113.38  3.000
 S1G  O1   C14  C11  124.36  3.000
 S1G  H10  C2   C3   119.61  3.000
 S1G  H10  C2   C1   120.07  3.000
 S1G  C3   C2   C1   120.32  3.000
 S1G  H11  C3   C2   119.45  3.000
 S1G  H11  C3   C4   119.99  3.000
 S1G  C2   C3   C4   120.56  3.000
 S1G  H12  C9   C10  118.66  3.000
 S1G  H12  C9   C8   120.79  3.000
 S1G  C10  C9   C8   120.55  3.000
 S1G  H13  O2   C14  109.57  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  CONST_31  H13  O2   C14  C11  180.00   0.0  0
 S1G  Var_01    C5   C4   C7   N1   156.55  30.0  2
 S1G  Var_02    C8   N1   C7   C4   -70.49  30.0  2
 S1G  Var_03    O1   C14  C11  C10  179.94  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
 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
 S1G  plan-4  H13  0.020

