# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:15:32 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-(2-carboxyethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1cccc(c1)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
 3EB  3EB  '3-(2-carboxyethyl)benzoic acid'  ligand  24  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 GRAND
;

data_comp_3EB
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
 3EB  C     C  C     0   0.553  -3.8010   0.4285   0.1025
 3EB  OXT   O  OH1   0  -0.596  -4.4704   0.7562   1.2031
 3EB  CA    C  CH2   0  -0.575  -2.3815   0.0376   0.4092
 3EB  OAB   O  O     0  -0.439   2.8826   2.1912  -0.2314
 3EB  OAD   O  OH1   0  -0.594   4.3323   0.6227   0.4035
 3EB  CAE   C  CR16  0  -0.295   0.1697  -2.0157  -0.1414
 3EB  CAF   C  CR16  0  -0.225   1.4625  -2.3476   0.2381
 3EB  CAG   C  CR6   0   0.143  -0.1667  -0.7024  -0.4616
 3EB  CAH   C  CR16  0  -0.280   2.4442  -1.3716   0.3064
 3EB  CAM   C  CR16  0  -0.320   0.8230   0.2695  -0.3912
 3EB  CAN   C  CR6   0  -0.061   2.1240  -0.0528  -0.0110
 3EB  O     O  O     0  -0.444  -4.2926   0.4505  -0.9983
 3EB  C2    C  CH2   0  -0.511  -1.5773  -0.3349  -0.8317
 3EB  H     H  HOH1  0   0.479  -5.3764   1.0135   0.9753
 3EB  HA1C  H  HCH2  0   0.288  -1.9048   0.8676   0.9398
 3EB  HA2C  H  HCH2  0   0.289  -2.3986  -0.7935   1.1210
 3EB  H21C  H  HCH2  0   0.258  -2.0539  -1.1727  -1.3438
 3EB  H22C  H  HCH2  0   0.258  -1.5694   0.5018  -1.5321
 3EB  HAD   H  HOH1  0   0.487   4.9495   1.3693   0.4199
 3EB  HAE   H  HCR6  0   0.260  -0.5873  -2.7894  -0.1932
 3EB  HAF   H  HCR6  0   0.265   1.7080  -3.3733   0.4787
 3EB  HAH   H  HCR6  0   0.268   3.4467  -1.6475   0.6018
 3EB  HAM   H  HCR6  0   0.259   0.5783   1.2948  -0.6406
 3EB  CAL   C  C     0   0.533   3.1284   1.0390   0.0362

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
 3EB  C    OXT   single    1.329  0.020  1.329
 3EB  C    CA    single    1.504  0.020  1.504
 3EB  C    O     double    1.206  0.020  1.206
 3EB  CA   C2    single    1.525  0.020  1.525
 3EB  OAB  CAL   double    1.208  0.020  1.208
 3EB  OAD  CAL   single    1.326  0.020  1.326
 3EB  CAE  CAF   aromatic  1.388  0.020  1.388
 3EB  CAE  CAG   aromatic  1.393  0.020  1.393
 3EB  CAF  CAH   aromatic  1.386  0.020  1.386
 3EB  CAG  CAM   aromatic  1.389  0.020  1.389
 3EB  CAG  C2    single    1.504  0.020  1.504
 3EB  CAH  CAN   aromatic  1.394  0.020  1.394
 3EB  CAL  CAN   single    1.484  0.020  1.484
 3EB  CAM  CAN   aromatic  1.393  0.020  1.393
 3EB  OXT  H     single    0.850  0.020  0.980
 3EB  CA   HA1C  single    0.970  0.020  1.090
 3EB  CA   HA2C  single    0.970  0.020  1.090
 3EB  C2   H21C  single    0.970  0.020  1.090
 3EB  C2   H22C  single    0.970  0.020  1.090
 3EB  OAD  HAD   single    0.850  0.020  0.980
 3EB  CAE  HAE   single    0.930  0.020  1.080
 3EB  CAF  HAF   single    0.930  0.020  1.080
 3EB  CAH  HAH   single    0.930  0.020  1.080
 3EB  CAM  HAM   single    0.930  0.020  1.080

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
 3EB  O     C    CA    125.15  3.000
 3EB  O     C    OXT   123.10  3.000
 3EB  CA    C    OXT   111.75  3.000
 3EB  H     OXT  C     109.98  3.000
 3EB  HA2C  CA   HA1C  105.51  3.000
 3EB  HA2C  CA   C2    110.61  3.000
 3EB  HA1C  CA   C2    110.50  3.000
 3EB  HA2C  CA   C     108.38  3.000
 3EB  HA1C  CA   C     108.23  3.000
 3EB  C2    CA   C     113.29  3.000
 3EB  HAD   OAD  CAL   109.95  3.000
 3EB  HAE   CAE  CAG   119.56  3.000
 3EB  HAE   CAE  CAF   119.55  3.000
 3EB  CAG   CAE  CAF   120.89  3.000
 3EB  HAF   CAF  CAH   119.73  3.000
 3EB  HAF   CAF  CAE   119.94  3.000
 3EB  CAH   CAF  CAE   120.33  3.000
 3EB  C2    CAG  CAM   120.66  3.000
 3EB  C2    CAG  CAE   120.89  3.000
 3EB  CAM   CAG  CAE   118.42  3.000
 3EB  HAH   CAH  CAN   121.12  3.000
 3EB  HAH   CAH  CAF   119.39  3.000
 3EB  CAN   CAH  CAF   119.50  3.000
 3EB  HAM   CAM  CAN   119.53  3.000
 3EB  HAM   CAM  CAG   119.32  3.000
 3EB  CAN   CAM  CAG   121.16  3.000
 3EB  CAM   CAN  CAL   118.06  3.000
 3EB  CAM   CAN  CAH   119.71  3.000
 3EB  CAL   CAN  CAH   122.23  3.000
 3EB  H22C  C2   H21C  106.90  3.000
 3EB  H22C  C2   CAG   109.79  3.000
 3EB  H21C  C2   CAG   109.72  3.000
 3EB  H22C  C2   CA    109.80  3.000
 3EB  H21C  C2   CA    109.81  3.000
 3EB  CAG   C2   CA    110.74  3.000
 3EB  CAN   CAL  OAD   113.10  3.000
 3EB  CAN   CAL  OAB   123.83  3.000
 3EB  OAD   CAL  OAB   123.06  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
 3EB  CONST_01  CAN  CAH  CAF  CAE     0.00   0.0  0
 3EB  CONST_02  CAN  CAM  CAG  CAE     0.00   0.0  0
 3EB  CONST_03  CAM  CAG  CAE  CAF     0.00   0.0  0
 3EB  CONST_04  CAM  CAN  CAH  CAF     0.00   0.0  0
 3EB  CONST_05  CAH  CAF  CAE  CAG     0.00   0.0  0
 3EB  CONST_06  CAH  CAN  CAM  CAG     0.00   0.0  0
 3EB  CONST_07  C2   CAG  CAE  CAF   180.00   0.0  0
 3EB  CONST_08  CAL  CAN  CAH  CAF   180.00   0.0  0
 3EB  CONST_09  CAL  CAN  CAM  CAG   180.00   0.0  0
 3EB  CONST_10  C2   CAG  CAM  CAN   180.00   0.0  0
 3EB  CONST_11  HAH  CAH  CAF  CAE   180.00   0.0  0
 3EB  CONST_12  HAM  CAM  CAG  CAE   180.00   0.0  0
 3EB  CONST_13  HAF  CAF  CAE  CAG   180.00   0.0  0
 3EB  CONST_14  HAE  CAE  CAF  CAH   180.00   0.0  0
 3EB  CONST_15  HAD  OAD  CAL  CAN   180.00   0.0  0
 3EB  CONST_16  H    OXT  C    CA    180.00   0.0  0
 3EB  Var_01    CAE  CAG  C2   CA     89.20  30.0  2
 3EB  Var_02    CAH  CAN  CAL  OAB  -179.92  30.0  2
 3EB  Var_03    CAG  C2   CA   C     179.46  30.0  3
 3EB  Var_04    C2   CA   C    OXT  -179.54  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
 3EB  plan-1  CAE  0.020
 3EB  plan-1  CAF  0.020
 3EB  plan-1  CAG  0.020
 3EB  plan-1  CAH  0.020
 3EB  plan-1  CAM  0.020
 3EB  plan-1  CAN  0.020
 3EB  plan-1  C2   0.020
 3EB  plan-1  HAE  0.020
 3EB  plan-1  HAF  0.020
 3EB  plan-1  HAH  0.020
 3EB  plan-1  HAM  0.020
 3EB  plan-1  CAL  0.020
 3EB  plan-2  C    0.020
 3EB  plan-2  OXT  0.020
 3EB  plan-2  CA   0.020
 3EB  plan-2  O    0.020
 3EB  plan-2  H    0.020
 3EB  plan-3  OAB  0.020
 3EB  plan-3  OAD  0.020
 3EB  plan-3  CAN  0.020
 3EB  plan-3  HAD  0.020
 3EB  plan-3  CAL  0.020

