# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 23:45:08 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-[(carboxymethyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNc1ccccc1C(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
 3RG  3RG  '2-[(carboxymethyl)amino]benzoic acid'  ligand  21  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3RG
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
 3RG  C    C  C      0   0.398  -3.2458  -0.0429  -0.0145
 3RG  N    N  NH1    0  -0.690  -0.7787   0.0798  -0.0053
 3RG  O    O  O      0  -0.594  -3.0840  -1.2764  -0.0269
 3RG  CA   C  CH2    0  -0.421  -1.9862   0.8471  -0.0023
 3RG  OAB  O  OC    -1  -0.592   2.6514  -2.3558   0.0194
 3RG  OAD  O  O      0  -0.602   0.4348  -2.2842  -0.0037
 3RG  CAE  C  CR16   0  -0.250   1.9183   2.5631   0.0257
 3RG  CAF  C  CR16   0  -0.299   3.0515   1.7587   0.0295
 3RG  CAG  C  CR16   0  -0.378   0.6544   2.0036   0.0147
 3RG  CAH  C  CR16   0  -0.285   2.8778   0.3828   0.0232
 3RG  CAL  C  C      0   0.423   1.5675  -1.7417   0.0090
 3RG  CAM  C  CR6    0   0.350   0.4661   0.6030   0.0067
 3RG  CAN  C  CR6    0  -0.217   1.6263  -0.2257   0.0123
 3RG  OXT  O  OC    -1  -0.621  -4.3267   0.5767  -0.0112
 3RG  HN   H  HNH1   0   0.387  -0.8365  -0.9338  -0.0089
 3RG  HA   H  HCH2   0   0.218  -2.0415   1.5185  -0.8705
 3RG  HAA  H  HCH2   0   0.218  -2.0469   1.5029   0.8774
 3RG  HAE  H  HCR6   0   0.240   2.0152   3.6423   0.0321
 3RG  HAF  H  HCR6   0   0.230   4.0430   2.1924   0.0405
 3RG  HAG  H  HCR6   0   0.253  -0.2049   2.6608   0.0116
 3RG  HAH  H  HCR6   0   0.234   3.7465  -0.2624   0.0283

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
 3RG  O    C    deloc     1.244  0.020  1.244
 3RG  C    OXT  deloc     1.246  0.020  1.246
 3RG  C    CA   single    1.542  0.020  1.542
 3RG  CA   N    single    1.431  0.020  1.431
 3RG  N    CAM  single    1.350  0.020  1.350
 3RG  N    HN   single    0.860  0.020  1.020
 3RG  CA   HA   single    0.970  0.020  1.090
 3RG  CA   HAA  single    0.970  0.020  1.090
 3RG  CAL  OAB  deloc     1.246  0.020  1.246
 3RG  OAD  CAL  deloc     1.256  0.020  1.256
 3RG  CAG  CAE  aromatic  1.382  0.020  1.382
 3RG  CAE  CAF  aromatic  1.390  0.020  1.390
 3RG  CAE  HAE  single    0.930  0.020  1.080
 3RG  CAH  CAF  aromatic  1.387  0.020  1.387
 3RG  CAF  HAF  single    0.930  0.020  1.080
 3RG  CAM  CAG  aromatic  1.413  0.020  1.413
 3RG  CAG  HAG  single    0.930  0.020  1.080
 3RG  CAN  CAH  aromatic  1.392  0.020  1.392
 3RG  CAH  HAH  single    0.930  0.020  1.080
 3RG  CAL  CAN  single    1.517  0.020  1.517
 3RG  CAM  CAN  aromatic  1.426  0.020  1.426

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
 3RG  OXT  C    CA   114.93  3.000
 3RG  CA   C    O    117.78  3.000
 3RG  OXT  C    O    127.30  3.000
 3RG  HN   N    CAM  116.06  3.000
 3RG  HN   N    CA   119.17  3.000
 3RG  CAM  N    CA   124.77  3.000
 3RG  HAA  CA   HA   105.38  3.000
 3RG  HAA  CA   N    111.61  3.000
 3RG  HA   CA   N    111.62  3.000
 3RG  HAA  CA   C    107.79  3.000
 3RG  HA   CA   C    107.77  3.000
 3RG  N    CA   C    112.32  3.000
 3RG  HAE  CAE  CAG  119.01  3.000
 3RG  HAE  CAE  CAF  120.23  3.000
 3RG  CAG  CAE  CAF  120.76  3.000
 3RG  HAF  CAF  CAH  120.82  3.000
 3RG  HAF  CAF  CAE  121.01  3.000
 3RG  CAH  CAF  CAE  118.17  3.000
 3RG  HAG  CAG  CAM  119.75  3.000
 3RG  HAG  CAG  CAE  118.71  3.000
 3RG  CAM  CAG  CAE  121.54  3.000
 3RG  HAH  CAH  CAN  117.47  3.000
 3RG  HAH  CAH  CAF  119.40  3.000
 3RG  CAN  CAH  CAF  123.12  3.000
 3RG  CAN  CAL  OAD  117.81  3.000
 3RG  CAN  CAL  OAB  117.31  3.000
 3RG  OAD  CAL  OAB  124.88  3.000
 3RG  CAN  CAM  CAG  117.88  3.000
 3RG  CAN  CAM  N    121.67  3.000
 3RG  CAG  CAM  N    120.46  3.000
 3RG  CAM  CAN  CAL  123.31  3.000
 3RG  CAM  CAN  CAH  118.54  3.000
 3RG  CAL  CAN  CAH  118.15  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
 3RG  CONST_01  CAN  CAM  CAG  CAE     0.00   0.0  0
 3RG  CONST_02  CAN  CAH  CAF  CAE     0.00   0.0  0
 3RG  CONST_03  CAM  CAG  CAE  CAF     0.00   0.0  0
 3RG  CONST_04  CAM  CAN  CAH  CAF     0.00   0.0  0
 3RG  CONST_05  CAH  CAF  CAE  CAG     0.00   0.0  0
 3RG  CONST_06  CAH  CAN  CAM  CAG     0.00   0.0  0
 3RG  CONST_07  CAE  CAG  CAM  N     180.00   0.0  0
 3RG  CONST_08  CAH  CAN  CAM  N     180.00   0.0  0
 3RG  CONST_09  CAL  CAN  CAH  CAF   180.00   0.0  0
 3RG  CONST_10  CAL  CAN  CAM  CAG   180.00   0.0  0
 3RG  CONST_11  HAH  CAH  CAF  CAE   180.00   0.0  0
 3RG  CONST_12  HAG  CAG  CAE  CAF   180.00   0.0  0
 3RG  CONST_13  HAF  CAF  CAE  CAG   180.00   0.0  0
 3RG  CONST_14  HAE  CAE  CAF  CAH   180.00   0.0  0
 3RG  CONST_15  CAG  CAM  N    CA      0.00   0.0  0
 3RG  CONST_16  CAN  CAM  N    CA    180.00   0.0  0
 3RG  CONST_17  HN   N    CAM  CAG   180.00   0.0  0
 3RG  Var_01    CAH  CAN  CAL  OAB     0.15  30.0  2
 3RG  Var_02    CAM  N    CA   C    -179.83  30.0  3
 3RG  Var_03    O    C    CA   N      -0.10  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
 3RG  plan-1  N    0.020
 3RG  plan-1  CAE  0.020
 3RG  plan-1  CAF  0.020
 3RG  plan-1  CAG  0.020
 3RG  plan-1  CAH  0.020
 3RG  plan-1  CAL  0.020
 3RG  plan-1  CAM  0.020
 3RG  plan-1  CAN  0.020
 3RG  plan-1  HAE  0.020
 3RG  plan-1  HAF  0.020
 3RG  plan-1  HAG  0.020
 3RG  plan-1  HAH  0.020
 3RG  plan-2  N    0.020
 3RG  plan-2  CA   0.020
 3RG  plan-2  CAM  0.020
 3RG  plan-2  HN   0.020
 3RG  plan-3  C    0.020
 3RG  plan-3  O    0.020
 3RG  plan-3  CA   0.020
 3RG  plan-3  OXT  0.020
 3RG  plan-4  OAB  0.020
 3RG  plan-4  OAD  0.020
 3RG  plan-4  CAL  0.020
 3RG  plan-4  CAN  0.020

