# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:34:33 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-amino-3,5-dimethylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(N)c(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
 14B  14B  '2-amino-3,5-dimethylbenzoic acid'  ligand  23  12  .  2021-08-03  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_14B
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
 14B  CAA   C  CH3   0  -0.722  -2.3438   2.5848  -0.0093
 14B  CAB   C  CH3   0  -0.756  -2.0961  -2.4279  -0.0001
 14B  NAC   N  NH2   0  -0.861   0.7103  -2.2273   0.0729
 14B  OAD   O  OH1   0  -0.600   2.5557   1.5782   0.0358
 14B  OAE   O  O     0  -0.473   2.8937  -0.6137  -0.0018
 14B  CAF   C  CR16  0  -0.340  -2.1120   0.0724  -0.0138
 14B  CAG   C  CR16  0  -0.349  -0.1336   1.3774   0.0157
 14B  CAH   C  C     0   0.556   2.1161   0.3224   0.0185
 14B  CAI   C  CR6   0   0.106  -1.5081   1.3375  -0.0026
 14B  CAJ   C  CR6   0   0.067  -1.3943  -1.1023  -0.0027
 14B  CAK   C  CR6   0   0.274   0.0247  -1.0567   0.0169
 14B  CAL   C  CR6   0  -0.152   0.6525   0.2107   0.0219
 14B  HAA   H  HCH3  0   0.240  -2.9863   2.6325  -0.8906
 14B  HAAA  H  HCH3  0   0.240  -2.9966   2.6341   0.8644
 14B  HAAB  H  HCH3  0   0.241  -1.7219   3.4796  -0.0063
 14B  HAB   H  HCH3  0   0.246  -1.8435  -3.0296  -0.8775
 14B  HABA  H  HCH3  0   0.247  -1.8379  -3.0223   0.8796
 14B  HABB  H  HCH3  0   0.260  -3.1762  -2.2939  -0.0011
 14B  HNAC  H  HNH2  0   0.397   0.2417  -3.0739  -0.1972
 14B  HNAA  H  HNH2  0   0.401   1.7038  -2.2051  -0.0794
 14B  HOAD  H  HOH1  0   0.483   3.5238   1.5773   0.0286
 14B  HAF   H  HCR6  0   0.245  -3.1953   0.0083  -0.0274
 14B  HAG   H  HCR6  0   0.252   0.3568   2.3418   0.0234

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
 14B  CAA  CAI   single    1.501  0.020  1.501
 14B  CAA  HAA   single    0.970  0.020  1.090
 14B  CAA  HAAA  single    0.970  0.020  1.090
 14B  CAA  HAAB  single    0.970  0.020  1.090
 14B  CAJ  CAB   single    1.500  0.020  1.500
 14B  CAB  HAB   single    0.970  0.020  1.090
 14B  CAB  HABA  single    0.970  0.020  1.090
 14B  CAB  HABB  single    0.970  0.020  1.090
 14B  CAK  NAC   single    1.358  0.020  1.358
 14B  NAC  HNAC  single    0.890  0.020  1.040
 14B  NAC  HNAA  single    0.890  0.020  1.040
 14B  CAH  OAD   single    1.331  0.020  1.331
 14B  OAD  HOAD  single    0.850  0.020  0.980
 14B  OAE  CAH   double    1.217  0.020  1.217
 14B  CAI  CAF   aromatic  1.402  0.020  1.402
 14B  CAF  CAJ   aromatic  1.377  0.020  1.377
 14B  CAF  HAF   single    0.930  0.020  1.080
 14B  CAG  CAI   aromatic  1.375  0.020  1.375
 14B  CAG  CAL   aromatic  1.407  0.020  1.407
 14B  CAG  HAG   single    0.930  0.020  1.080
 14B  CAH  CAL   single    1.468  0.020  1.468
 14B  CAK  CAJ   aromatic  1.420  0.020  1.420
 14B  CAL  CAK   aromatic  1.414  0.020  1.414

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
 14B  HAAB  CAA  HAAA  107.58  3.000
 14B  HAAB  CAA  HAA   107.59  3.000
 14B  HAAA  CAA  HAA   106.99  3.000
 14B  HAAB  CAA  CAI   111.38  3.000
 14B  HAAA  CAA  CAI   111.51  3.000
 14B  HAA   CAA  CAI   111.56  3.000
 14B  HABB  CAB  HABA  107.59  3.000
 14B  HABB  CAB  HAB   107.24  3.000
 14B  HABA  CAB  HAB   106.98  3.000
 14B  HABB  CAB  CAJ   110.82  3.000
 14B  HABA  CAB  CAJ   111.81  3.000
 14B  HAB   CAB  CAJ   112.14  3.000
 14B  HNAA  NAC  HNAC  116.03  3.000
 14B  HNAA  NAC  CAK   118.28  3.000
 14B  HNAC  NAC  CAK   118.68  3.000
 14B  HOAD  OAD  CAH   109.23  3.000
 14B  HAF   CAF  CAJ   118.04  3.000
 14B  HAF   CAF  CAI   118.90  3.000
 14B  CAJ   CAF  CAI   123.06  3.000
 14B  HAG   CAG  CAL   119.07  3.000
 14B  HAG   CAG  CAI   118.62  3.000
 14B  CAL   CAG  CAI   122.31  3.000
 14B  CAL   CAH  OAE   125.35  3.000
 14B  CAL   CAH  OAD   113.65  3.000
 14B  OAE   CAH  OAD   121.00  3.000
 14B  CAG   CAI  CAF   117.18  3.000
 14B  CAG   CAI  CAA   122.16  3.000
 14B  CAF   CAI  CAA   120.66  3.000
 14B  CAK   CAJ  CAF   119.58  3.000
 14B  CAK   CAJ  CAB   119.73  3.000
 14B  CAF   CAJ  CAB   120.68  3.000
 14B  CAL   CAK  CAJ   118.19  3.000
 14B  CAL   CAK  NAC   123.25  3.000
 14B  CAJ   CAK  NAC   118.52  3.000
 14B  CAK   CAL  CAH   120.72  3.000
 14B  CAK   CAL  CAG   119.68  3.000
 14B  CAH   CAL  CAG   119.60  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
 14B  CONST_01  CAL   CAG  CAI  CAF    0.00   0.0  0
 14B  CONST_02  CAL   CAK  CAJ  CAF    0.00   0.0  0
 14B  CONST_03  CAJ   CAF  CAI  CAG    0.00   0.0  0
 14B  CONST_04  CAJ   CAK  CAL  CAG    0.00   0.0  0
 14B  CONST_05  CAK   CAJ  CAF  CAI    0.00   0.0  0
 14B  CONST_06  CAK   CAL  CAG  CAI    0.00   0.0  0
 14B  CONST_07  CAJ   CAF  CAI  CAA  180.00   0.0  0
 14B  CONST_08  CAL   CAG  CAI  CAA  180.00   0.0  0
 14B  CONST_09  CAI   CAF  CAJ  CAB  180.00   0.0  0
 14B  CONST_10  CAL   CAK  CAJ  CAB  180.00   0.0  0
 14B  CONST_11  CAF   CAJ  CAK  NAC  180.00   0.0  0
 14B  CONST_12  CAG   CAL  CAK  NAC  180.00   0.0  0
 14B  CONST_13  CAI   CAG  CAL  CAH  180.00   0.0  0
 14B  CONST_14  CAJ   CAK  CAL  CAH  180.00   0.0  0
 14B  CONST_15  HAG   CAG  CAI  CAF  180.00   0.0  0
 14B  CONST_16  HAF   CAF  CAI  CAG  180.00   0.0  0
 14B  CONST_18  HNAA  NAC  CAK  CAJ  180.00   0.0  0
 14B  CONST_19  HOAD  OAD  CAH  CAL  180.00   0.0  0
 14B  Var_01    CAG   CAL  CAH  OAD    1.23  30.0  2
 14B  Var_02    HAA   CAA  CAI  CAF  -59.34  30.0  2
 14B  Var_03    HAB   CAB  CAJ  CAF  119.42  30.0  2

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
 14B  plan-1  CAA   0.020
 14B  plan-1  CAB   0.020
 14B  plan-1  NAC   0.020
 14B  plan-1  CAF   0.020
 14B  plan-1  CAG   0.020
 14B  plan-1  CAH   0.020
 14B  plan-1  CAI   0.020
 14B  plan-1  CAJ   0.020
 14B  plan-1  CAK   0.020
 14B  plan-1  CAL   0.020
 14B  plan-1  HAF   0.020
 14B  plan-1  HAG   0.020
 14B  plan-2  NAC   0.020
 14B  plan-2  CAK   0.020
 14B  plan-2  HNAC  0.020
 14B  plan-2  HNAA  0.020
 14B  plan-3  OAD   0.020
 14B  plan-3  OAE   0.020
 14B  plan-3  CAH   0.020
 14B  plan-3  CAL   0.020
 14B  plan-3  HOAD  0.020

