# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 08:28:34 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  23  12  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.540  -18.8756  -41.0660  -17.9878
 XP1  NAF   N  NT    0  -0.497  -18.5749  -41.2812  -19.3858
 XP1  CAK   C  CH3   0  -0.540  -19.2131  -40.4571  -20.3878
 XP1  CAE   C  CR6   0   0.408  -17.7318  -42.2747  -19.7563
 XP1  CAJ   C  CR16  0  -0.345  -17.4138  -42.5037  -21.1140
 XP1  CAI   C  CR16  0  -0.245  -16.5530  -43.5139  -21.4833
 XP1  CAD   C  CR6   0  -0.127  -15.9629  -44.3521  -20.5331
 XP1  CAC   C  C     0   0.515  -15.0411  -45.4382  -20.8838
 XP1  OAH   O  O     0  -0.460  -14.5127  -46.1749  -20.0791
 XP1  CAA   C  CR16  0  -0.243  -16.2760  -44.1327  -19.1894
 XP1  CAB   C  CR16  0  -0.346  -17.1325  -43.1275  -18.8015
 XP1  OXT   O  OH1   0  -0.604  -14.8287  -45.5484  -22.1942
 XP1  HAG1  H  HCH3  0   0.241  -17.9757  -40.8497  -17.4071
 XP1  HAG2  H  HCH3  0   0.261  -19.5405  -40.2130  -17.8912
 XP1  HAG3  H  HCH3  0   0.239  -19.3714  -41.9282  -17.5338
 XP1  HAK1  H  HCH3  0   0.261  -19.8619  -39.7361  -19.8992
 XP1  HAK2  H  HCH3  0   0.240  -18.4873  -39.8977  -20.9831
 XP1  HAK3  H  HCH3  0   0.240  -19.8284  -41.0467  -21.0723
 XP1  HAJ   H  HCR6  0   0.273  -17.8391  -41.8846  -21.8907
 XP1  HAB   H  HCR6  0   0.272  -17.3405  -43.0065  -17.7481
 XP1  HAI   H  HCR6  0   0.260  -16.3425  -43.6416  -22.5367
 XP1  HAA   H  HCR6  0   0.258  -15.8405  -44.7655  -18.4269
 XP1  HXT   H  HOH1  0   0.481  -14.2146  -46.2778  -22.3612

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    1.446  0.020  1.446
 XP1  NAF  CAK   single    1.446  0.020  1.446
 XP1  NAF  CAE   single    1.355  0.020  1.355
 XP1  CAE  CAJ   aromatic  1.413  0.020  1.413
 XP1  CAE  CAB   aromatic  1.413  0.020  1.413
 XP1  CAJ  CAI   aromatic  1.378  0.020  1.378
 XP1  CAI  CAD   aromatic  1.398  0.020  1.398
 XP1  CAD  CAC   single    1.467  0.020  1.467
 XP1  CAD  CAA   aromatic  1.397  0.020  1.397
 XP1  CAC  OAH   double    1.212  0.020  1.212
 XP1  CAA  CAB   aromatic  1.376  0.020  1.376
 XP1  CAC  OXT   single    1.332  0.020  1.332
 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
 XP1  OXT  HXT   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
 XP1  HAG3  CAG  HAG2  107.74  3.000
 XP1  HAG3  CAG  HAG1  108.00  3.000
 XP1  HAG2  CAG  HAG1  107.55  3.000
 XP1  HAG3  CAG  NAF   112.24  3.000
 XP1  HAG2  CAG  NAF   109.29  3.000
 XP1  HAG1  CAG  NAF   111.84  3.000
 XP1  CAE   NAF  CAK   120.22  3.000
 XP1  CAE   NAF  CAG   120.19  3.000
 XP1  CAK   NAF  CAG   119.56  3.000
 XP1  HAK3  CAK  HAK2  107.98  3.000
 XP1  HAK3  CAK  HAK1  107.67  3.000
 XP1  HAK2  CAK  HAK1  107.58  3.000
 XP1  HAK3  CAK  NAF   112.02  3.000
 XP1  HAK2  CAK  NAF   112.10  3.000
 XP1  HAK1  CAK  NAF   109.29  3.000
 XP1  CAB   CAE  CAJ   117.12  3.000
 XP1  CAB   CAE  NAF   121.44  3.000
 XP1  CAJ   CAE  NAF   121.44  3.000
 XP1  HAJ   CAJ  CAI   118.26  3.000
 XP1  HAJ   CAJ  CAE   120.61  3.000
 XP1  CAI   CAJ  CAE   121.13  3.000
 XP1  HAI   CAI  CAD   120.60  3.000
 XP1  HAI   CAI  CAJ   117.98  3.000
 XP1  CAD   CAI  CAJ   121.42  3.000
 XP1  CAA   CAD  CAC   119.14  3.000
 XP1  CAA   CAD  CAI   117.71  3.000
 XP1  CAC   CAD  CAI   123.14  3.000
 XP1  OXT   CAC  OAH   122.22  3.000
 XP1  OXT   CAC  CAD   113.36  3.000
 XP1  OAH   CAC  CAD   124.41  3.000
 XP1  HAA   CAA  CAB   118.61  3.000
 XP1  HAA   CAA  CAD   119.71  3.000
 XP1  CAB   CAA  CAD   121.69  3.000
 XP1  HAB   CAB  CAA   118.44  3.000
 XP1  HAB   CAB  CAE   120.62  3.000
 XP1  CAA   CAB  CAE   120.93  3.000
 XP1  HXT   OXT  CAC   109.46  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  CONST_19  HXT   OXT  CAC  CAD  180.00   0.0  0
 XP1  Var_01    OAH   CAC  CAD  CAI  179.70  30.0  2
 XP1  Var_02    HAG1  CAG  NAF  CAE   59.34  30.0  3
 XP1  Var_03    HAK1  CAK  NAF  CAE  178.85  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
 XP1  plan-3  HXT  0.020

