# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 00:18:40 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-{[(2-carboxyethyl)amino]methyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCNCc1ccc(cc1)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
 4BA  4BA  '4-{[(2-carboxyethyl)amino]methyl}benzoic acid'  ligand  27  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4BA
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
 4BA  N4C  N  NH1    0  -0.594   0.0181   0.0599   1.6297
 4BA  C5C  C  CH2    0  -0.243   0.0631   0.4621   3.0257
 4BA  C6C  C  CH2    0  -0.607  -0.2390  -0.7126   3.9366
 4BA  C7C  C  C      0   0.413  -0.3014  -0.3810   5.4377
 4BA  O8C  O  OC    -1  -0.630  -0.3657  -1.3579   6.2128
 4BA  O9C  O  O      0  -0.611  -0.3023   0.8225   5.7646
 4BA  C1D  C  CR6    0   0.079   0.2200   0.7147  -0.7184
 4BA  C2D  C  CR16   0  -0.281  -0.8971   0.0021  -1.1521
 4BA  C3D  C  CR16   0  -0.276  -1.0327  -0.3640  -2.4817
 4BA  C4D  C  CR6    0  -0.113  -0.0585  -0.0347  -3.4234
 4BA  C5D  C  CR16   0  -0.275   1.0578   0.6725  -2.9878
 4BA  C6D  C  CR16   0  -0.307   1.1966   1.0383  -1.6550
 4BA  C7D  C  CH2    0  -0.310   0.3516   1.1371   0.7208
 4BA  C    C  C      0   0.392  -0.2125  -0.4394  -4.8831
 4BA  O    O  O      0  -0.596  -1.2369  -1.0853  -5.1788
 4BA  O2   O  OC    -1  -0.596   0.6971  -0.0904  -5.6608
 4BA  HN4  H  HNH1   0   0.335   0.6678  -0.7041   1.4820
 4BA  H15  H  HCH2   0   0.208  -0.6848   1.2448   3.1765
 4BA  H25  H  HCH2   0   0.179   1.0320   0.9072   3.3018
 4BA  H16  H  HCH2   0   0.217   0.5020  -1.5046   3.7810
 4BA  H26  H  HCH2   0   0.226  -1.1993  -1.1523   3.6431
 4BA  HC2  H  HCR6   0   0.236  -1.6632  -0.2695  -0.4363
 4BA  HC3  H  HCR6   0   0.237  -1.9092  -0.9146  -2.7978
 4BA  HC5  H  HCR6   0   0.238   1.8309   0.9352  -3.6981
 4BA  HC6  H  HCR6   0   0.239   2.0803   1.5816  -1.3382
 4BA  H17  H  HCH2   0   0.233  -0.3430   1.9619   0.9156
 4BA  H27  H  HCH2   0   0.207   1.3592   1.5492   0.8880

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
 4BA  N4C  C5C  single    1.453  0.020  1.453
 4BA  N4C  C7D  single    1.448  0.020  1.448
 4BA  N4C  HN4  single    0.890  0.020  1.040
 4BA  C5C  C6C  single    1.517  0.020  1.517
 4BA  C5C  H15  single    0.970  0.020  1.090
 4BA  C5C  H25  single    0.970  0.020  1.090
 4BA  C6C  C7C  single    1.538  0.020  1.538
 4BA  C6C  H16  single    0.970  0.020  1.090
 4BA  C6C  H26  single    0.970  0.020  1.090
 4BA  C7C  O8C  deloc     1.249  0.020  1.249
 4BA  C7C  O9C  deloc     1.247  0.020  1.247
 4BA  C1D  C2D  aromatic  1.394  0.020  1.394
 4BA  C1D  C6D  aromatic  1.391  0.020  1.391
 4BA  C1D  C7D  single    1.506  0.020  1.506
 4BA  C2D  C3D  aromatic  1.386  0.020  1.386
 4BA  C2D  HC2  single    0.930  0.020  1.080
 4BA  C3D  C4D  aromatic  1.394  0.020  1.394
 4BA  C3D  HC3  single    0.930  0.020  1.080
 4BA  C4D  C5D  aromatic  1.391  0.020  1.391
 4BA  C4D  C    single    1.523  0.020  1.523
 4BA  C5D  C6D  aromatic  1.389  0.020  1.389
 4BA  C5D  HC5  single    0.930  0.020  1.080
 4BA  C6D  HC6  single    0.930  0.020  1.080
 4BA  C7D  H17  single    0.970  0.020  1.090
 4BA  C7D  H27  single    0.970  0.020  1.090
 4BA  C    O    deloc     1.247  0.020  1.247
 4BA  C    O2   deloc     1.247  0.020  1.247

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
 4BA  HN4  N4C  C7D  108.76  3.000
 4BA  HN4  N4C  C5C  109.19  3.000
 4BA  C7D  N4C  C5C  112.94  3.000
 4BA  H25  C5C  H15  106.14  3.000
 4BA  H25  C5C  C6C  109.73  3.000
 4BA  H15  C5C  C6C  109.60  3.000
 4BA  H25  C5C  N4C  112.32  3.000
 4BA  H15  C5C  N4C  108.03  3.000
 4BA  C6C  C5C  N4C  110.87  3.000
 4BA  H26  C6C  H16  105.34  3.000
 4BA  H26  C6C  C7C  108.19  3.000
 4BA  H16  C6C  C7C  108.77  3.000
 4BA  H26  C6C  C5C  108.92  3.000
 4BA  H16  C6C  C5C  109.86  3.000
 4BA  C7C  C6C  C5C  115.28  3.000
 4BA  O9C  C7C  O8C  126.31  3.000
 4BA  O9C  C7C  C6C  117.63  3.000
 4BA  O8C  C7C  C6C  116.05  3.000
 4BA  C7D  C1D  C6D  121.12  3.000
 4BA  C7D  C1D  C2D  120.71  3.000
 4BA  C6D  C1D  C2D  118.16  3.000
 4BA  HC2  C2D  C3D  119.91  3.000
 4BA  HC2  C2D  C1D  119.30  3.000
 4BA  C3D  C2D  C1D  120.78  3.000
 4BA  HC3  C3D  C4D  119.26  3.000
 4BA  HC3  C3D  C2D  119.59  3.000
 4BA  C4D  C3D  C2D  121.15  3.000
 4BA  C    C4D  C5D  121.09  3.000
 4BA  C    C4D  C3D  120.93  3.000
 4BA  C5D  C4D  C3D  117.98  3.000
 4BA  HC5  C5D  C6D  119.63  3.000
 4BA  HC5  C5D  C4D  119.41  3.000
 4BA  C6D  C5D  C4D  120.96  3.000
 4BA  HC6  C6D  C5D  119.57  3.000
 4BA  HC6  C6D  C1D  119.46  3.000
 4BA  C5D  C6D  C1D  120.97  3.000
 4BA  H27  C7D  H17  105.74  3.000
 4BA  H27  C7D  C1D  109.27  3.000
 4BA  H17  C7D  C1D  109.01  3.000
 4BA  H27  C7D  N4C  113.18  3.000
 4BA  H17  C7D  N4C  107.60  3.000
 4BA  C1D  C7D  N4C  111.78  3.000
 4BA  O2   C    O    126.63  3.000
 4BA  O2   C    C4D  116.74  3.000
 4BA  O    C    C4D  116.63  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
 4BA  CONST_01  C4D  C3D  C2D  C1D     0.00   0.0  0
 4BA  CONST_02  C4D  C5D  C6D  C1D     0.00   0.0  0
 4BA  CONST_03  C5D  C6D  C1D  C2D     0.00   0.0  0
 4BA  CONST_04  C5D  C4D  C3D  C2D     0.00   0.0  0
 4BA  CONST_05  C6D  C1D  C2D  C3D     0.00   0.0  0
 4BA  CONST_06  C6D  C5D  C4D  C3D     0.00   0.0  0
 4BA  CONST_07  C    C4D  C3D  C2D   180.00   0.0  0
 4BA  CONST_08  C7D  C1D  C2D  C3D   180.00   0.0  0
 4BA  CONST_09  C7D  C1D  C6D  C5D   180.00   0.0  0
 4BA  CONST_10  C    C4D  C5D  C6D   180.00   0.0  0
 4BA  CONST_11  HC3  C3D  C2D  C1D   180.00   0.0  0
 4BA  CONST_12  HC5  C5D  C6D  C1D   180.00   0.0  0
 4BA  CONST_13  HC6  C6D  C1D  C2D   180.00   0.0  0
 4BA  CONST_14  HC2  C2D  C3D  C4D   180.00   0.0  0
 4BA  Var_01    C2D  C1D  C7D  N4C    45.56  30.0  3
 4BA  Var_02    O    C    C4D  C3D    -0.79  30.0  2
 4BA  Var_03    C1D  C7D  N4C  C5C  -176.71  30.0  3
 4BA  Var_04    C7C  C6C  C5C  N4C  -176.49  30.0  3
 4BA  Var_05    O8C  C7C  C6C  C5C  -170.54  30.0  3
 4BA  Var_06    C7D  N4C  C5C  C6C  -177.74  30.0  1

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
 4BA  plan-1  C1D  0.020
 4BA  plan-1  C2D  0.020
 4BA  plan-1  C3D  0.020
 4BA  plan-1  C4D  0.020
 4BA  plan-1  C5D  0.020
 4BA  plan-1  C6D  0.020
 4BA  plan-1  C7D  0.020
 4BA  plan-1  C    0.020
 4BA  plan-1  HC2  0.020
 4BA  plan-1  HC3  0.020
 4BA  plan-1  HC5  0.020
 4BA  plan-1  HC6  0.020
 4BA  plan-2  C6C  0.020
 4BA  plan-2  C7C  0.020
 4BA  plan-2  O8C  0.020
 4BA  plan-2  O9C  0.020
 4BA  plan-3  C4D  0.020
 4BA  plan-3  C    0.020
 4BA  plan-3  O    0.020
 4BA  plan-3  O2   0.020

