# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:11:52 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  23  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   0.530  -3.1828  -0.0354   0.0172
 3RG  N     N  NH1   0  -0.712  -0.7767   0.0672   0.0097
 3RG  O     O  O     0  -0.431  -3.1478  -1.2389   0.0130
 3RG  CA    C  CH2   0  -0.390  -1.9677   0.8580   0.0295
 3RG  OAB   O  OH1   0  -0.596   2.6960  -2.3168   0.0240
 3RG  OAD   O  O     0  -0.471   0.4764  -2.3131   0.0579
 3RG  CAE   C  CR16  0  -0.232   1.9139   2.5440   0.0017
 3RG  CAF   C  CR16  0  -0.283   3.0548   1.7438   0.0058
 3RG  CAG   C  CR16  0  -0.365   0.6536   1.9884   0.0063
 3RG  CAH   C  CR16  0  -0.262   2.8978   0.3750   0.0158
 3RG  CAL   C  C     0   0.561   1.5237  -1.6928   0.0356
 3RG  CAM   C  CR6   0   0.412   0.4685   0.5893   0.0137
 3RG  CAN   C  CR6   0  -0.187   1.6333  -0.2287   0.0202
 3RG  OXT   O  OH1   0  -0.586  -4.2951   0.6792   0.0170
 3RG  HN    H  HNH1  0   0.408  -0.8645  -0.9383   0.0455
 3RG  HA    H  HCH2  0   0.283  -2.0324   1.5290  -0.8352
 3RG  HAA   H  HCH2  0   0.283  -2.0304   1.4975   0.9189
 3RG  HOAB  H  HOH1  0   0.486   2.5511  -3.2743   0.0339
 3RG  HAE   H  HCR6  0   0.264   2.0088   3.6225  -0.0044
 3RG  HAF   H  HCR6  0   0.254   4.0420   2.1844   0.0013
 3RG  HAG   H  HCR6  0   0.278  -0.2033   2.6473   0.0036
 3RG  HAH   H  HCR6  0   0.266   3.7789  -0.2499   0.0204
 3RG  HOXT  H  HOH1  0   0.490  -5.0698   0.0969   0.0148

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     double    1.204  0.020  1.204
 3RG  C    OXT   single    1.322  0.020  1.322
 3RG  C    CA    single    1.508  0.020  1.508
 3RG  CA   N     single    1.430  0.020  1.430
 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   single    1.328  0.020  1.328
 3RG  OAB  HOAB  single    0.850  0.020  0.980
 3RG  OAD  CAL   double    1.217  0.020  1.217
 3RG  CAG  CAE   aromatic  1.377  0.020  1.377
 3RG  CAE  CAF   aromatic  1.394  0.020  1.394
 3RG  CAE  HAE   single    0.930  0.020  1.080
 3RG  CAH  CAF   aromatic  1.378  0.020  1.378
 3RG  CAF  HAF   single    0.930  0.020  1.080
 3RG  CAM  CAG   aromatic  1.411  0.020  1.411
 3RG  CAG  HAG   single    0.930  0.020  1.080
 3RG  CAN  CAH   aromatic  1.401  0.020  1.401
 3RG  CAH  HAH   single    0.930  0.020  1.080
 3RG  CAL  CAN   single    1.468  0.020  1.468
 3RG  CAM  CAN   aromatic  1.423  0.020  1.423
 3RG  OXT  HOXT  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
 3RG  OXT   C    CA   110.96  3.000
 3RG  CA    C    O    124.66  3.000
 3RG  OXT   C    O    124.38  3.000
 3RG  HN    N    CAM  117.72  3.000
 3RG  HN    N    CA   118.54  3.000
 3RG  CAM   N    CA   123.66  3.000
 3RG  HAA   CA   HA   106.21  3.000
 3RG  HAA   CA   N    112.40  3.000
 3RG  HA    CA   N    112.13  3.000
 3RG  HAA   CA   C    107.80  3.000
 3RG  HA    CA   C    107.97  3.000
 3RG  N     CA   C    110.08  3.000
 3RG  HOAB  OAB  CAL  109.41  3.000
 3RG  HAE   CAE  CAG  118.82  3.000
 3RG  HAE   CAE  CAF  120.01  3.000
 3RG  CAG   CAE  CAF  121.16  3.000
 3RG  HAF   CAF  CAH  120.60  3.000
 3RG  HAF   CAF  CAE  120.90  3.000
 3RG  CAH   CAF  CAE  118.50  3.000
 3RG  HAG   CAG  CAM  120.02  3.000
 3RG  HAG   CAG  CAE  118.65  3.000
 3RG  CAM   CAG  CAE  121.33  3.000
 3RG  HAH   CAH  CAN  119.13  3.000
 3RG  HAH   CAH  CAF  118.80  3.000
 3RG  CAN   CAH  CAF  122.07  3.000
 3RG  CAN   CAL  OAD  124.92  3.000
 3RG  CAN   CAL  OAB  113.74  3.000
 3RG  OAD   CAL  OAB  121.35  3.000
 3RG  CAN   CAM  CAG  117.55  3.000
 3RG  CAN   CAM  N    122.17  3.000
 3RG  CAG   CAM  N    120.28  3.000
 3RG  CAM   CAN  CAL  120.80  3.000
 3RG  CAM   CAN  CAH  119.40  3.000
 3RG  CAL   CAN  CAH  119.80  3.000
 3RG  HOXT  OXT  C    110.36  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  CONST_18  HOAB  OAB  CAL  CAN  180.00   0.0  0
 3RG  CONST_19  HOXT  OXT  C    O      0.00   0.0  0
 3RG  Var_01    CAH   CAN  CAL  OAB   -0.95  30.0  2
 3RG  Var_02    CAM   N    CA   C    179.94  30.0  3
 3RG  Var_03    O     C    CA   N      1.09  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
 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-3  HOXT  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
 3RG  plan-4  HOAB  0.020

