# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:27:09 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-(dimethylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(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
 XP1  XP1  '4-(dimethylamino)benzoic acid'  ligand  22  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XP1
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
 XP1  CAG   C  CH3    0  -0.534  -18.8614  -40.9875  -18.0031
 XP1  NAF   N  NT     0  -0.503  -18.5257  -41.1954  -19.3906
 XP1  CAK   C  CH3    0  -0.534  -19.2121  -40.4374  -20.4088
 XP1  CAE   C  CR6    0   0.383  -17.7147  -42.2367  -19.7482
 XP1  CAJ   C  CR16   0  -0.349  -17.4128  -42.5053  -21.0976
 XP1  CAI   C  CR16   0  -0.277  -16.5767  -43.5514  -21.4457
 XP1  CAD   C  CR6    0  -0.138  -15.9989  -44.3879  -20.4934
 XP1  CAC   C  C      0   0.383  -15.0821  -45.5254  -20.8889
 XP1  OAH   O  O      0  -0.605  -14.5993  -46.2107  -19.9630
 XP1  CAA   C  CR16   0  -0.277  -16.3070  -44.1286  -19.1597
 XP1  CAB   C  CR16   0  -0.351  -17.1407  -43.0897  -18.7847
 XP1  OXT   O  OC    -1  -0.605  -14.8786  -45.6900  -22.1100
 XP1  HAG1  H  HCH3   0   0.234  -17.9680  -40.8504  -17.3893
 XP1  HAG2  H  HCH3   0   0.253  -19.4634  -40.0879  -17.9087
 XP1  HAG3  H  HCH3   0   0.226  -19.4340  -41.8175  -17.5743
 XP1  HAK1  H  HCH3   0   0.254  -19.8389  -39.6855  -19.9370
 XP1  HAK2  H  HCH3   0   0.233  -18.5158  -39.9149  -21.0699
 XP1  HAK3  H  HCH3   0   0.228  -19.8572  -41.0630  -21.0339
 XP1  HAJ   H  HCR6   0   0.255  -17.8287  -41.8936  -21.8866
 XP1  HAB   H  HCR6   0   0.256  -17.3473  -42.9477  -17.7327
 XP1  HAI   H  HCR6   0   0.234  -16.3687  -43.7228  -22.4944
 XP1  HAA   H  HCR6   0   0.234  -15.8867  -44.7611  -18.3880

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
 XP1  CAG  NAF   single    1.443  0.020  1.443
 XP1  NAF  CAK   single    1.443  0.020  1.443
 XP1  NAF  CAE   single    1.367  0.020  1.367
 XP1  CAE  CAJ   aromatic  1.409  0.020  1.409
 XP1  CAE  CAB   aromatic  1.409  0.020  1.409
 XP1  CAJ  CAI   aromatic  1.384  0.020  1.384
 XP1  CAI  CAD   aromatic  1.393  0.020  1.393
 XP1  CAD  CAC   single    1.514  0.020  1.514
 XP1  CAD  CAA   aromatic  1.393  0.020  1.393
 XP1  CAC  OAH   deloc     1.249  0.020  1.249
 XP1  CAA  CAB   aromatic  1.384  0.020  1.384
 XP1  CAC  OXT   deloc     1.249  0.020  1.249
 XP1  CAG  HAG1  single    0.970  0.020  1.090
 XP1  CAG  HAG2  single    0.970  0.020  1.090
 XP1  CAG  HAG3  single    0.970  0.020  1.090
 XP1  CAK  HAK1  single    0.970  0.020  1.090
 XP1  CAK  HAK2  single    0.970  0.020  1.090
 XP1  CAK  HAK3  single    0.970  0.020  1.090
 XP1  CAJ  HAJ   single    0.930  0.020  1.080
 XP1  CAB  HAB   single    0.930  0.020  1.080
 XP1  CAI  HAI   single    0.930  0.020  1.080
 XP1  CAA  HAA   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
 XP1  HAG3  CAG  HAG2  107.68  3.000
 XP1  HAG3  CAG  HAG1  107.61  3.000
 XP1  HAG2  CAG  HAG1  107.48  3.000
 XP1  HAG3  CAG  NAF   112.88  3.000
 XP1  HAG2  CAG  NAF   109.37  3.000
 XP1  HAG1  CAG  NAF   111.60  3.000
 XP1  CAE   NAF  CAK   119.84  3.000
 XP1  CAE   NAF  CAG   119.95  3.000
 XP1  CAK   NAF  CAG   119.49  3.000
 XP1  HAK3  CAK  HAK2  107.65  3.000
 XP1  HAK3  CAK  HAK1  107.67  3.000
 XP1  HAK2  CAK  HAK1  107.42  3.000
 XP1  HAK3  CAK  NAF   112.52  3.000
 XP1  HAK2  CAK  NAF   112.01  3.000
 XP1  HAK1  CAK  NAF   109.36  3.000
 XP1  CAB   CAE  CAJ   116.89  3.000
 XP1  CAB   CAE  NAF   121.59  3.000
 XP1  CAJ   CAE  NAF   121.52  3.000
 XP1  HAJ   CAJ  CAI   118.46  3.000
 XP1  HAJ   CAJ  CAE   120.57  3.000
 XP1  CAI   CAJ  CAE   120.97  3.000
 XP1  HAI   CAI  CAD   119.17  3.000
 XP1  HAI   CAI  CAJ   118.64  3.000
 XP1  CAD   CAI  CAJ   122.19  3.000
 XP1  CAA   CAD  CAC   121.60  3.000
 XP1  CAA   CAD  CAI   116.80  3.000
 XP1  CAC   CAD  CAI   121.60  3.000
 XP1  OXT   CAC  OAH   126.13  3.000
 XP1  OXT   CAC  CAD   116.95  3.000
 XP1  OAH   CAC  CAD   116.92  3.000
 XP1  HAA   CAA  CAB   118.64  3.000
 XP1  HAA   CAA  CAD   119.19  3.000
 XP1  CAB   CAA  CAD   122.17  3.000
 XP1  HAB   CAB  CAA   118.51  3.000
 XP1  HAB   CAB  CAE   120.52  3.000
 XP1  CAA   CAB  CAE   120.97  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
 XP1  CONST_01  CAD   CAI  CAJ  CAE    0.00   0.0  0
 XP1  CONST_02  CAD   CAA  CAB  CAE    0.00   0.0  0
 XP1  CONST_03  CAA   CAB  CAE  CAJ    0.00   0.0  0
 XP1  CONST_04  CAA   CAD  CAI  CAJ    0.00   0.0  0
 XP1  CONST_05  CAB   CAE  CAJ  CAI    0.00   0.0  0
 XP1  CONST_06  CAB   CAA  CAD  CAI    0.00   0.0  0
 XP1  CONST_07  CAI   CAJ  CAE  NAF  180.00   0.0  0
 XP1  CONST_08  CAA   CAB  CAE  NAF  180.00   0.0  0
 XP1  CONST_09  CAC   CAD  CAI  CAJ  180.00   0.0  0
 XP1  CONST_10  CAB   CAA  CAD  CAC  180.00   0.0  0
 XP1  CONST_11  HAI   CAI  CAJ  CAE  180.00   0.0  0
 XP1  CONST_12  HAA   CAA  CAB  CAE  180.00   0.0  0
 XP1  CONST_13  HAB   CAB  CAE  CAJ  180.00   0.0  0
 XP1  CONST_14  HAJ   CAJ  CAI  CAD  180.00   0.0  0
 XP1  CONST_15  CAJ   CAE  NAF  CAG  180.00   0.0  0
 XP1  CONST_16  CAB   CAE  NAF  CAG    0.00   0.0  0
 XP1  CONST_17  CAJ   CAE  NAF  CAK    0.00   0.0  0
 XP1  CONST_18  CAB   CAE  NAF  CAK  180.00   0.0  0
 XP1  Var_01    OAH   CAC  CAD  CAI  179.15  30.0  2
 XP1  Var_02    HAG1  CAG  NAF  CAE   58.05  30.0  3
 XP1  Var_03    HAK1  CAK  NAF  CAE  177.51  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
 XP1  plan-1  NAF  0.020
 XP1  plan-1  CAE  0.020
 XP1  plan-1  CAJ  0.020
 XP1  plan-1  CAI  0.020
 XP1  plan-1  CAD  0.020
 XP1  plan-1  CAC  0.020
 XP1  plan-1  CAA  0.020
 XP1  plan-1  CAB  0.020
 XP1  plan-1  HAJ  0.020
 XP1  plan-1  HAB  0.020
 XP1  plan-1  HAI  0.020
 XP1  plan-1  HAA  0.020
 XP1  plan-2  CAG  0.020
 XP1  plan-2  NAF  0.020
 XP1  plan-2  CAK  0.020
 XP1  plan-2  CAE  0.020
 XP1  plan-3  CAD  0.020
 XP1  plan-3  CAC  0.020
 XP1  plan-3  OAH  0.020
 XP1  plan-3  OXT  0.020

