# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:03:59 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-amino-4,5-dimethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N)c(cc1OC)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
 14F  14F  '2-amino-4,5-dimethoxybenzoic acid'  ligand  25  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_14F
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
 14F  CAA   C  CH3   0  -0.442   3.4619   1.8312   0.0212
 14F  CAB   C  CH3   0  -0.437   1.4712  -3.1842  -0.0054
 14F  OAD   O  OH1   0  -0.605  -3.0035  -1.4777  -0.0348
 14F  OAE   O  O     0  -0.481  -3.5356   0.6788  -0.0001
 14F  CAF   C  CR16  0  -0.485   0.6800   1.5305  -0.0128
 14F  CAG   C  CR16  0  -0.415  -0.3381  -1.0367  -0.0198
 14F  OAH   O  O2    0  -0.454   2.8700   0.5448   0.0170
 14F  CAK   C  CR6   0   0.354  -0.7214   1.3672  -0.0322
 14F  CAL   C  CR6   0   0.349   1.5376   0.4542  -0.0007
 14F  CAM   C  CR6   0   0.305   1.0187  -0.8666  -0.0077
 14F  CAN   C  CR6   0  -0.186  -1.2372   0.0563  -0.0289
 14F  HAA   H  HCH3  0   0.234   3.1931   2.4021  -0.8705
 14F  HAAA  H  HCH3  0   0.234   3.1778   2.4029   0.9076
 14F  HAAB  H  HCH3  0   0.265   4.5373   1.6745   0.0306
 14F  HAB   H  HCH3  0   0.258   2.3491  -3.8259   0.0055
 14F  HABA  H  HCH3  0   0.224   0.8613  -3.4082   0.8751
 14F  HABB  H  HCH3  0   0.224   0.8838  -3.4072  -0.9014
 14F  HNAC  H  HNH2  0   0.389  -1.0636   3.3630   0.1477
 14F  HNAA  H  HNH2  0   0.397  -2.4743   2.4012   0.0902
 14F  HOAD  H  HOH1  0   0.482  -3.9678  -1.5624  -0.0245
 14F  HAF   H  HCR6  0   0.289   1.0700   2.5404  -0.0127
 14F  HAG   H  HCR6  0   0.288  -0.7462  -2.0372  -0.0212
 14F  NAC   N  NH2   0  -0.866  -1.4898   2.4852  -0.0939
 14F  OAI   O  O2    0  -0.471   1.9420  -1.8550   0.0014
 14F  CAJ   C  C     0   0.549  -2.6765  -0.1855  -0.0208

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
 14F  CAA  OAH   single    1.416  0.020  1.416
 14F  CAA  HAA   single    0.970  0.020  1.090
 14F  CAA  HAAA  single    0.970  0.020  1.090
 14F  CAA  HAAB  single    0.970  0.020  1.090
 14F  OAI  CAB   single    1.410  0.020  1.410
 14F  CAB  HAB   single    0.970  0.020  1.090
 14F  CAB  HABA  single    0.970  0.020  1.090
 14F  CAB  HABB  single    0.970  0.020  1.090
 14F  NAC  CAK   single    1.358  0.020  1.358
 14F  NAC  HNAC  single    0.890  0.020  1.040
 14F  NAC  HNAA  single    0.890  0.020  1.040
 14F  CAJ  OAD   single    1.333  0.020  1.333
 14F  OAD  HOAD  single    0.850  0.020  0.980
 14F  OAE  CAJ   double    1.219  0.020  1.219
 14F  CAK  CAF   aromatic  1.411  0.020  1.411
 14F  CAF  CAL   aromatic  1.376  0.020  1.376
 14F  CAF  HAF   single    0.930  0.020  1.080
 14F  CAN  CAG   aromatic  1.415  0.020  1.415
 14F  CAG  CAM   aromatic  1.368  0.020  1.368
 14F  CAG  HAG   single    0.930  0.020  1.080
 14F  CAL  OAH   single    1.336  0.020  1.336
 14F  CAM  OAI   single    1.353  0.020  1.353
 14F  CAJ  CAN   single    1.459  0.020  1.459
 14F  CAK  CAN   aromatic  1.409  0.020  1.409
 14F  CAL  CAM   aromatic  1.419  0.020  1.419

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
 14F  HAAB  CAA  HAAA  109.01  3.000
 14F  HAAB  CAA  HAA   109.03  3.000
 14F  HAAA  CAA  HAA   108.96  3.000
 14F  HAAB  CAA  OAH   106.42  3.000
 14F  HAAA  CAA  OAH   111.66  3.000
 14F  HAA   CAA  OAH   111.68  3.000
 14F  HABB  CAB  HABA  108.53  3.000
 14F  HABB  CAB  HAB   108.74  3.000
 14F  HABA  CAB  HAB   108.73  3.000
 14F  HABB  CAB  OAI   112.04  3.000
 14F  HABA  CAB  OAI   112.04  3.000
 14F  HAB   CAB  OAI   106.66  3.000
 14F  HOAD  OAD  CAJ   109.21  3.000
 14F  HAF   CAF  CAL   120.34  3.000
 14F  HAF   CAF  CAK   117.76  3.000
 14F  CAL   CAF  CAK   121.90  3.000
 14F  HAG   CAG  CAN   118.36  3.000
 14F  HAG   CAG  CAM   119.34  3.000
 14F  CAN   CAG  CAM   122.29  3.000
 14F  CAL   OAH  CAA   118.60  3.000
 14F  CAN   CAK  CAF   118.12  3.000
 14F  CAN   CAK  NAC   123.99  3.000
 14F  CAF   CAK  NAC   117.86  3.000
 14F  CAM   CAL  OAH   115.33  3.000
 14F  CAM   CAL  CAF   120.00  3.000
 14F  OAH   CAL  CAF   124.66  3.000
 14F  CAL   CAM  OAI   115.50  3.000
 14F  CAL   CAM  CAG   118.60  3.000
 14F  OAI   CAM  CAG   125.90  3.000
 14F  CAK   CAN  CAJ   121.01  3.000
 14F  CAK   CAN  CAG   119.08  3.000
 14F  CAJ   CAN  CAG   119.90  3.000
 14F  HNAA  NAC  HNAC  116.38  3.000
 14F  HNAA  NAC  CAK   118.50  3.000
 14F  HNAC  NAC  CAK   117.91  3.000
 14F  CAM   OAI  CAB   117.45  3.000
 14F  CAN   CAJ  OAE   125.30  3.000
 14F  CAN   CAJ  OAD   113.73  3.000
 14F  OAE   CAJ  OAD   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
 14F  CONST_01  CAG   CAN  CAK  CAF     0.00   0.0  0
 14F  CONST_02  CAG   CAM  CAL  CAF     0.00   0.0  0
 14F  CONST_03  CAM   CAL  CAF  CAK     0.00   0.0  0
 14F  CONST_04  CAM   CAG  CAN  CAK     0.00   0.0  0
 14F  CONST_05  CAN   CAK  CAF  CAL     0.00   0.0  0
 14F  CONST_06  CAN   CAG  CAM  CAL     0.00   0.0  0
 14F  CONST_07  CAL   CAF  CAK  NAC   180.00   0.0  0
 14F  CONST_08  CAG   CAN  CAK  NAC   180.00   0.0  0
 14F  CONST_09  CAJ   CAN  CAK  CAF   180.00   0.0  0
 14F  CONST_10  OAI   CAM  CAL  CAF   180.00   0.0  0
 14F  CONST_11  OAH   CAL  CAM  CAG   180.00   0.0  0
 14F  CONST_12  CAK   CAF  CAL  OAH   180.00   0.0  0
 14F  CONST_13  CAN   CAG  CAM  OAI   180.00   0.0  0
 14F  CONST_14  CAM   CAG  CAN  CAJ   180.00   0.0  0
 14F  CONST_15  HAG   CAG  CAN  CAK   180.00   0.0  0
 14F  CONST_16  HAF   CAF  CAL  CAM   180.00   0.0  0
 14F  CONST_18  HNAA  NAC  CAK  CAF   180.00   0.0  0
 14F  CONST_19  HOAD  OAD  CAJ  CAN   180.00   0.0  0
 14F  Var_01    CAF   CAL  OAH  CAA    -0.13  30.0  2
 14F  Var_02    CAG   CAM  OAI  CAB     0.16  30.0  2
 14F  Var_03    CAG   CAN  CAJ  OAD    -1.41  30.0  2
 14F  Var_04    HAA   CAA  OAH  CAL   -60.83  30.0  3
 14F  Var_05    HAB   CAB  OAI  CAM  -179.90  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
 14F  plan-1  CAF   0.020
 14F  plan-1  CAG   0.020
 14F  plan-1  OAH   0.020
 14F  plan-1  CAK   0.020
 14F  plan-1  CAL   0.020
 14F  plan-1  CAM   0.020
 14F  plan-1  CAN   0.020
 14F  plan-1  HAF   0.020
 14F  plan-1  HAG   0.020
 14F  plan-1  NAC   0.020
 14F  plan-1  OAI   0.020
 14F  plan-1  CAJ   0.020
 14F  plan-2  CAK   0.020
 14F  plan-2  HNAC  0.020
 14F  plan-2  HNAA  0.020
 14F  plan-2  NAC   0.020
 14F  plan-3  OAD   0.020
 14F  plan-3  OAE   0.020
 14F  plan-3  CAN   0.020
 14F  plan-3  HOAD  0.020
 14F  plan-3  CAJ   0.020

