# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:07:36 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 6-fluoro-1H-benzimidazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c2cc(F)ccc2n1
#
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
 ET2  ET2  6-fluoro-1H-benzimidazol-2-amine  ligand  17  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ET2
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
 ET2  NAA   N  NH2   0  -0.847   3.6672   0.2986   0.1396
 ET2  CAC   C  CR16  0  -0.427  -1.9559  -1.1709  -0.0422
 ET2  CAD   C  CR16  0  -0.332  -0.6740  -1.7071  -0.0164
 ET2  CAE   C  CR16  0  -0.466  -1.0815   1.1091  -0.0122
 ET2  NAF   N  NR15  0  -0.720   1.4377   1.1038   0.0428
 ET2  NAG   N  N     0  -0.520   1.7633  -1.1033   0.0358
 ET2  CAH   C  CR6   0   0.495  -2.1290   0.2069  -0.0393
 ET2  CAI   C  CR5   0   0.607   2.3337   0.0742   0.0543
 ET2  CAJ   C  CR56  0   0.355   0.1842   0.5477   0.0139
 ET2  CAK   C  CR56  0   0.156   0.4119  -0.8411   0.0122
 ET2  HNAA  H  HNH2  0   0.399   4.0117   1.1783  -0.2097
 ET2  HNAB  H  HNH2  0   0.398   4.2463  -0.4849  -0.1153
 ET2  HAC   H  HCR6  0   0.270  -2.8212  -1.8198  -0.0653
 ET2  HAD   H  HCR6  0   0.258  -0.5304  -2.7796  -0.0196
 ET2  HAE   H  HCR6  0   0.282  -1.2505   2.1780  -0.0114
 ET2  HNAF  H  HNR5  0   0.420   1.6588   2.0866   0.0595
 ET2  FAB   F  F     0  -0.328  -3.3870   0.6935  -0.0632

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
 ET2  NAA  CAI   single    1.355  0.020  1.355
 ET2  FAB  CAH   single    1.349  0.020  1.349
 ET2  CAC  CAD   aromatic  1.390  0.020  1.390
 ET2  CAC  CAH   aromatic  1.389  0.020  1.389
 ET2  CAD  CAK   aromatic  1.389  0.020  1.389
 ET2  CAE  CAH   aromatic  1.383  0.020  1.383
 ET2  CAE  CAJ   aromatic  1.385  0.020  1.385
 ET2  NAF  CAI   aromatic  1.365  0.020  1.365
 ET2  NAF  CAJ   aromatic  1.372  0.020  1.372
 ET2  NAG  CAI   aromatic  1.308  0.020  1.308
 ET2  NAG  CAK   aromatic  1.377  0.020  1.377
 ET2  CAJ  CAK   aromatic  1.407  0.020  1.407
 ET2  NAA  HNAA  single    0.890  0.020  1.040
 ET2  NAA  HNAB  single    0.890  0.020  1.040
 ET2  CAC  HAC   single    0.930  0.020  1.080
 ET2  CAD  HAD   single    0.930  0.020  1.080
 ET2  CAE  HAE   single    0.930  0.020  1.080
 ET2  NAF  HNAF  single    0.860  0.020  1.020

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
 ET2  HNAB  NAA  HNAA  113.27  3.000
 ET2  HNAB  NAA  CAI   114.90  3.000
 ET2  HNAA  NAA  CAI   117.35  3.000
 ET2  HAC   CAC  CAH   119.70  3.000
 ET2  HAC   CAC  CAD   120.45  3.000
 ET2  CAH   CAC  CAD   119.85  3.000
 ET2  HAD   CAD  CAK   120.94  3.000
 ET2  HAD   CAD  CAC   120.31  3.000
 ET2  CAK   CAD  CAC   118.74  3.000
 ET2  HAE   CAE  CAJ   122.90  3.000
 ET2  HAE   CAE  CAH   121.74  3.000
 ET2  CAJ   CAE  CAH   115.35  3.000
 ET2  HNAF  NAF  CAJ   126.62  3.000
 ET2  HNAF  NAF  CAI   126.27  3.000
 ET2  CAJ   NAF  CAI   107.11  3.000
 ET2  CAK   NAG  CAI   104.88  3.000
 ET2  CAE   CAH  CAC   123.57  3.000
 ET2  CAE   CAH  FAB   118.13  3.000
 ET2  CAC   CAH  FAB   118.30  3.000
 ET2  NAG   CAI  NAF   113.11  3.000
 ET2  NAG   CAI  NAA   125.38  3.000
 ET2  NAF   CAI  NAA   121.44  3.000
 ET2  CAK   CAJ  NAF   104.61  3.000
 ET2  CAK   CAJ  CAE   123.23  3.000
 ET2  NAF   CAJ  CAE   132.16  3.000
 ET2  CAJ   CAK  NAG   110.29  3.000
 ET2  CAJ   CAK  CAD   119.25  3.000
 ET2  NAG   CAK  CAD   130.46  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
 ET2  CONST_01  NAG   CAK  CAD  CAC  180.00  0.0  0
 ET2  CONST_02  CAJ   CAK  CAD  CAC    0.00  0.0  0
 ET2  CONST_03  CAJ   CAE  CAH  CAC    0.00  0.0  0
 ET2  CONST_04  CAE   CAH  CAC  CAD    0.00  0.0  0
 ET2  CONST_05  CAI   NAG  CAK  CAD  180.00  0.0  0
 ET2  CONST_06  CAE   CAJ  CAK  CAD    0.00  0.0  0
 ET2  CONST_07  NAF   CAJ  CAK  CAD  180.00  0.0  0
 ET2  CONST_08  CAI   NAF  CAJ  CAE  180.00  0.0  0
 ET2  CONST_09  NAG   CAK  CAJ  CAE  180.00  0.0  0
 ET2  CONST_10  CAK   NAG  CAI  NAF    0.00  0.0  0
 ET2  CONST_11  CAH   CAE  CAJ  NAF  180.00  0.0  0
 ET2  CONST_12  NAG   CAK  CAJ  NAF    0.00  0.0  0
 ET2  CONST_13  CAJ   NAF  CAI  NAG    0.00  0.0  0
 ET2  CONST_14  CAK   CAD  CAC  CAH    0.00  0.0  0
 ET2  CONST_15  CAK   CAJ  CAE  CAH    0.00  0.0  0
 ET2  CONST_16  CAK   CAJ  NAF  CAI    0.00  0.0  0
 ET2  CONST_17  CAJ   CAK  NAG  CAI    0.00  0.0  0
 ET2  CONST_18  CAJ   NAF  CAI  NAA  180.00  0.0  0
 ET2  CONST_19  CAK   NAG  CAI  NAA  180.00  0.0  0
 ET2  CONST_20  CAD   CAC  CAH  FAB  180.00  0.0  0
 ET2  CONST_21  CAJ   CAE  CAH  FAB  180.00  0.0  0
 ET2  CONST_22  HAE   CAE  CAH  CAC  180.00  0.0  0
 ET2  CONST_23  HAC   CAC  CAH  CAE  180.00  0.0  0
 ET2  CONST_24  HNAF  NAF  CAJ  CAE    0.00  0.0  0
 ET2  CONST_25  HAD   CAD  CAK  NAG    0.00  0.0  0

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
 ET2  plan-1  NAA   0.020
 ET2  plan-1  CAC   0.020
 ET2  plan-1  CAD   0.020
 ET2  plan-1  CAE   0.020
 ET2  plan-1  NAF   0.020
 ET2  plan-1  NAG   0.020
 ET2  plan-1  CAH   0.020
 ET2  plan-1  CAI   0.020
 ET2  plan-1  CAJ   0.020
 ET2  plan-1  CAK   0.020
 ET2  plan-1  HAC   0.020
 ET2  plan-1  HAD   0.020
 ET2  plan-1  HAE   0.020
 ET2  plan-1  HNAF  0.020
 ET2  plan-1  FAB   0.020
 ET2  plan-2  NAA   0.020
 ET2  plan-2  CAI   0.020
 ET2  plan-2  HNAA  0.020
 ET2  plan-2  HNAB  0.020

