# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:44:17 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  29  16  .  2021-08-05  2021-08-05  
;
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  -0.598   0.0988   0.0616   1.6282
 4BA  C5C  C  CH2   0  -0.249   0.1260   0.4871   3.0143
 4BA  C6C  C  CH2   0  -0.601  -0.2131  -0.6875   3.9148
 4BA  C7C  C  C     0   0.552  -0.2608  -0.3250   5.3714
 4BA  O8C  O  OH1   0  -0.596  -0.5064  -1.3843   6.1362
 4BA  O9C  O  O     0  -0.446  -0.1056   0.7851   5.8164
 4BA  C1D  C  CR6   0   0.092   0.2614   0.6895  -0.7242
 4BA  C2D  C  CR16  0  -0.274  -0.8335  -0.0726  -1.1313
 4BA  C3D  C  CR16  0  -0.242  -0.9694  -0.4637  -2.4502
 4BA  C4D  C  CR6   0  -0.097  -0.0088  -0.1064  -3.3969
 4BA  C5D  C  CR16  0  -0.242   1.0900   0.6497  -2.9955
 4BA  C6D  C  CR16  0  -0.299   1.2193   1.0382  -1.6708
 4BA  C7D  C  CH2   0  -0.313   0.3913   1.1393   0.7056
 4BA  C    C  C     0   0.529  -0.1980  -0.5520  -4.7972
 4BA  O    O  O     0  -0.442  -1.1350  -1.2174  -5.1714
 4BA  O2   O  OH1   0  -0.594   0.7690  -0.1455  -5.6090
 4BA  HN4  H  HNH1  0   0.346   0.7790  -0.6777   1.4921
 4BA  H15  H  HCH2  0   0.232  -0.6184   1.2767   3.1430
 4BA  H25  H  HCH2  0   0.206   1.0942   0.9171   3.3088
 4BA  H16  H  HCH2  0   0.278   0.5134  -1.4955   3.7828
 4BA  H26  H  HCH2  0   0.283  -1.1826  -1.1081   3.6314
 4BA  HO8  H  HOH1  0   0.479  -0.5400  -1.1181   7.0672
 4BA  HC2  H  HCR6  0   0.254  -1.5816  -0.3617  -0.4050
 4BA  HC3  H  HCR6  0   0.262  -1.8284  -1.0505  -2.7474
 4BA  HC5  H  HCR6  0   0.266   1.8549   0.9372  -3.7035
 4BA  HC6  H  HCR6  0   0.259   2.0832   1.6188  -1.3705
 4BA  H17  H  HCH2  0   0.248  -0.3319   1.9417   0.8864
 4BA  H27  H  HCH2  0   0.221   1.3847   1.5861   0.8587
 4BA  HO2  H  HOH1  0   0.487   0.5978  -0.4608  -6.5087

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    1.450  0.020  1.450
 4BA  N4C  C7D  single    1.449  0.020  1.449
 4BA  N4C  HN4  single    0.890  0.020  1.040
 4BA  C5C  C6C  single    1.518  0.020  1.518
 4BA  C5C  H15  single    0.970  0.020  1.090
 4BA  C5C  H25  single    0.970  0.020  1.090
 4BA  C6C  C7C  single    1.502  0.020  1.502
 4BA  C6C  H16  single    0.970  0.020  1.090
 4BA  C6C  H26  single    0.970  0.020  1.090
 4BA  C7C  O8C  single    1.329  0.020  1.329
 4BA  C7C  O9C  double    1.206  0.020  1.206
 4BA  O8C  HO8  single    0.850  0.020  0.980
 4BA  C1D  C2D  aromatic  1.395  0.020  1.395
 4BA  C1D  C6D  aromatic  1.391  0.020  1.391
 4BA  C1D  C7D  single    1.505  0.020  1.505
 4BA  C2D  C3D  aromatic  1.382  0.020  1.382
 4BA  C2D  HC2  single    0.930  0.020  1.080
 4BA  C3D  C4D  aromatic  1.395  0.020  1.395
 4BA  C3D  HC3  single    0.930  0.020  1.080
 4BA  C4D  C5D  aromatic  1.393  0.020  1.393
 4BA  C4D  C    single    1.482  0.020  1.482
 4BA  C5D  C6D  aromatic  1.387  0.020  1.387
 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    double    1.209  0.020  1.209
 4BA  C    O2   single    1.326  0.020  1.326
 4BA  O2   HO2  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
 4BA  HN4  N4C  C7D  108.76  3.000
 4BA  HN4  N4C  C5C  109.25  3.000
 4BA  C7D  N4C  C5C  112.75  3.000
 4BA  H25  C5C  H15  106.60  3.000
 4BA  H25  C5C  C6C  109.90  3.000
 4BA  H15  C5C  C6C  109.69  3.000
 4BA  H25  C5C  N4C  112.79  3.000
 4BA  H15  C5C  N4C  108.17  3.000
 4BA  C6C  C5C  N4C  109.61  3.000
 4BA  H26  C6C  H16  105.85  3.000
 4BA  H26  C6C  C7C  108.41  3.000
 4BA  H16  C6C  C7C  108.44  3.000
 4BA  H26  C6C  C5C  109.98  3.000
 4BA  H16  C6C  C5C  110.57  3.000
 4BA  C7C  C6C  C5C  113.30  3.000
 4BA  O9C  C7C  O8C  123.02  3.000
 4BA  O9C  C7C  C6C  125.17  3.000
 4BA  O8C  C7C  C6C  111.81  3.000
 4BA  HO8  O8C  C7C  109.90  3.000
 4BA  C7D  C1D  C6D  120.82  3.000
 4BA  C7D  C1D  C2D  120.56  3.000
 4BA  C6D  C1D  C2D  118.61  3.000
 4BA  HC2  C2D  C3D  119.79  3.000
 4BA  HC2  C2D  C1D  119.53  3.000
 4BA  C3D  C2D  C1D  120.68  3.000
 4BA  HC3  C3D  C4D  119.94  3.000
 4BA  HC3  C3D  C2D  119.57  3.000
 4BA  C4D  C3D  C2D  120.48  3.000
 4BA  C    C4D  C5D  122.43  3.000
 4BA  C    C4D  C3D  118.45  3.000
 4BA  C5D  C4D  C3D  119.12  3.000
 4BA  HC5  C5D  C6D  119.02  3.000
 4BA  HC5  C5D  C4D  120.91  3.000
 4BA  C6D  C5D  C4D  120.06  3.000
 4BA  HC6  C6D  C5D  119.30  3.000
 4BA  HC6  C6D  C1D  119.66  3.000
 4BA  C5D  C6D  C1D  121.04  3.000
 4BA  H27  C7D  H17  106.00  3.000
 4BA  H27  C7D  C1D  109.37  3.000
 4BA  H17  C7D  C1D  108.60  3.000
 4BA  H27  C7D  N4C  113.32  3.000
 4BA  H17  C7D  N4C  107.86  3.000
 4BA  C1D  C7D  N4C  111.44  3.000
 4BA  O2   C    O    122.98  3.000
 4BA  O2   C    C4D  113.15  3.000
 4BA  O    C    C4D  123.86  3.000
 4BA  HO2  O2   C    109.87  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  CONST_15  HO2  O2   C    C4D   180.00   0.0  0
 4BA  CONST_16  HO8  O8C  C7C  C6C   180.00   0.0  0
 4BA  Var_01    C2D  C1D  C7D  N4C    45.18  30.0  3
 4BA  Var_02    O    C    C4D  C3D    -0.48  30.0  2
 4BA  Var_03    C1D  C7D  N4C  C5C  -176.04  30.0  3
 4BA  Var_04    C7C  C6C  C5C  N4C  -177.76  30.0  3
 4BA  Var_05    O8C  C7C  C6C  C5C  -177.47  30.0  3
 4BA  Var_06    C7D  N4C  C5C  C6C   179.00  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
 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-2  HO8  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
 4BA  plan-3  HO2  0.020

