# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 13:18:47 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F)F
#
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
 020  020  N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline  ligand  29  20  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_020
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
 020  FAB   F  F      0  -0.303  -4.4888  -1.8203  -0.2562
 020  CAC   C  CT     0   1.061  -4.0679  -0.5533  -0.2091
 020  FAG   F  F      0  -0.315  -4.5442   0.0604  -1.3033
 020  FAA   F  F      0  -0.315  -4.6804   0.0246   0.8364
 020  CAD   C  CR6    0  -0.221  -2.5831  -0.4511  -0.1120
 020  CAE   C  CR16   0  -0.255  -1.7606  -1.5799  -0.0364
 020  CAF   C  CR16   0  -0.366  -0.4005  -1.4535   0.0622
 020  CAH   C  CR16   0  -0.329  -2.0001   0.7942  -0.0835
 020  CAI   C  CR6    0   0.218  -0.6190   0.9402   0.0150
 020  NAQ   N  N      1   0.350  -0.1174   2.2848   0.0376
 020  OAR   O  O     -1  -0.388  -0.8983   3.2035  -0.0678
 020  OAP   O  O      0  -0.417   1.0819   2.4625   0.1633
 020  CAJ   C  CR6    0   0.422   0.2433  -0.1922   0.0890
 020  NAK   N  NH1    0  -0.677   1.5769  -0.1252   0.1735
 020  CAL   C  CH2    0  -0.369   2.4420  -1.2860   0.2669
 020  CAM   C  CR5    0   0.331   3.8678  -0.8826   0.2318
 020  CAS   C  CR15   0  -0.371   4.8481  -0.9157   1.1653
 020  OAN   O  O      0  -0.405   4.3548  -0.3874  -0.9288
 020  CAO   C  CR15   0  -0.006   5.6580  -0.1012  -0.7342
 020  CAT   C  CR15   0  -0.328   6.0226  -0.4064   0.5322
 020  HAE   H  HCR6   0   0.284  -2.1801  -2.5766  -0.0488
 020  HAF   H  HCR6   0   0.304   0.1937  -2.3529   0.1282
 020  HAH   H  HCR6   0   0.310  -2.6117   1.6843  -0.1359
 020  HNAK  H  HNH1   0   0.417   1.9901   0.7870   0.2742
 020  HAL   H  HCH2   0   0.278   2.2664  -1.8341   1.1970
 020  HALA  H  HCH2   0   0.275   2.2299  -1.9765  -0.5553
 020  HAS   H  HCR5   0   0.267   4.7471  -1.2605   2.1820
 020  HAO   H  HCR5   0   0.281   6.1943   0.3083  -1.5748
 020  HAT   H  HCR5   0   0.266   7.0025  -0.2864   0.9644

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
 020  FAB  CAC   single    1.336  0.020  1.336
 020  CAC  FAG   single    1.342  0.020  1.342
 020  CAC  FAA   single    1.343  0.020  1.343
 020  CAC  CAD   single    1.491  0.020  1.491
 020  CAD  CAE   aromatic  1.399  0.020  1.399
 020  CAD  CAH   aromatic  1.375  0.020  1.375
 020  CAE  CAF   aromatic  1.370  0.020  1.370
 020  CAE  HAE   single    0.930  0.020  1.080
 020  CAF  CAJ   aromatic  1.416  0.020  1.416
 020  CAF  HAF   single    0.930  0.020  1.080
 020  CAH  CAI   aromatic  1.392  0.020  1.392
 020  CAH  HAH   single    0.930  0.020  1.080
 020  CAI  NAQ   single    1.435  0.020  1.435
 020  CAI  CAJ   aromatic  1.425  0.020  1.425
 020  NAQ  OAR   single    1.210  0.020  1.210
 020  NAQ  OAP   double    1.219  0.020  1.219
 020  CAJ  NAK   single    1.338  0.020  1.338
 020  NAK  CAL   single    1.451  0.020  1.451
 020  NAK  HNAK  single    0.860  0.020  1.020
 020  CAL  CAM   single    1.482  0.020  1.482
 020  CAL  HAL   single    0.970  0.020  1.090
 020  CAL  HALA  single    0.970  0.020  1.090
 020  CAM  CAS   aromatic  1.354  0.020  1.354
 020  CAM  OAN   aromatic  1.353  0.020  1.353
 020  CAS  CAT   aromatic  1.428  0.020  1.428
 020  CAS  HAS   single    0.930  0.020  1.080
 020  OAN  CAO   aromatic  1.348  0.020  1.348
 020  CAO  CAT   aromatic  1.353  0.020  1.353
 020  CAO  HAO   single    0.930  0.020  1.080
 020  CAT  HAT   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
 020  CAD   CAC  FAA  111.96  3.000
 020  CAD   CAC  FAG  112.03  3.000
 020  FAA   CAC  FAG  106.03  3.000
 020  CAD   CAC  FAB  112.39  3.000
 020  FAA   CAC  FAB  106.98  3.000
 020  FAG   CAC  FAB  107.05  3.000
 020  CAH   CAD  CAE  118.71  3.000
 020  CAH   CAD  CAC  119.04  3.000
 020  CAE   CAD  CAC  122.25  3.000
 020  HAE   CAE  CAF  118.11  3.000
 020  HAE   CAE  CAD  121.00  3.000
 020  CAF   CAE  CAD  120.89  3.000
 020  HAF   CAF  CAJ  119.37  3.000
 020  HAF   CAF  CAE  118.29  3.000
 020  CAJ   CAF  CAE  122.34  3.000
 020  HAH   CAH  CAI  118.57  3.000
 020  HAH   CAH  CAD  120.31  3.000
 020  CAI   CAH  CAD  121.12  3.000
 020  CAJ   CAI  NAQ  122.14  3.000
 020  CAJ   CAI  CAH  121.37  3.000
 020  NAQ   CAI  CAH  116.49  3.000
 020  OAP   NAQ  OAR  122.22  3.000
 020  OAP   NAQ  CAI  118.82  3.000
 020  OAR   NAQ  CAI  118.96  3.000
 020  NAK   CAJ  CAI  124.51  3.000
 020  NAK   CAJ  CAF  119.93  3.000
 020  CAI   CAJ  CAF  115.56  3.000
 020  HNAK  NAK  CAL  118.29  3.000
 020  HNAK  NAK  CAJ  117.45  3.000
 020  CAL   NAK  CAJ  123.94  3.000
 020  HALA  CAL  HAL  106.96  3.000
 020  HALA  CAL  CAM  109.89  3.000
 020  HAL   CAL  CAM  108.12  3.000
 020  HALA  CAL  NAK  109.93  3.000
 020  HAL   CAL  NAK  111.10  3.000
 020  CAM   CAL  NAK  110.75  3.000
 020  OAN   CAM  CAS  109.87  3.000
 020  OAN   CAM  CAL  117.80  3.000
 020  CAS   CAM  CAL  132.33  3.000
 020  HAS   CAS  CAT  127.52  3.000
 020  HAS   CAS  CAM  126.16  3.000
 020  CAT   CAS  CAM  106.32  3.000
 020  CAO   OAN  CAM  107.57  3.000
 020  HAO   CAO  CAT  132.97  3.000
 020  HAO   CAO  OAN  116.68  3.000
 020  CAT   CAO  OAN  110.35  3.000
 020  HAT   CAT  CAO  126.54  3.000
 020  HAT   CAT  CAS  127.57  3.000
 020  CAO   CAT  CAS  105.89  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
 020  CONST_01  CAJ   CAF  CAE  CAD    0.00   0.0  0
 020  CONST_02  CAJ   CAI  CAH  CAD    0.00   0.0  0
 020  CONST_03  CAI   CAH  CAD  CAE    0.00   0.0  0
 020  CONST_04  CAI   CAJ  CAF  CAE    0.00   0.0  0
 020  CONST_05  CAH   CAD  CAE  CAF    0.00   0.0  0
 020  CONST_06  CAH   CAI  CAJ  CAF    0.00   0.0  0
 020  CONST_07  CAO   CAT  CAS  CAM    0.00   0.0  0
 020  CONST_08  CAT   CAO  OAN  CAM    0.00   0.0  0
 020  CONST_09  CAO   OAN  CAM  CAS    0.00   0.0  0
 020  CONST_10  OAN   CAO  CAT  CAS    0.00   0.0  0
 020  CONST_11  CAT   CAS  CAM  OAN    0.00   0.0  0
 020  CONST_12  CAF   CAE  CAD  CAC  180.00   0.0  0
 020  CONST_13  CAI   CAH  CAD  CAC  180.00   0.0  0
 020  CONST_14  NAQ   CAI  CAH  CAD  180.00   0.0  0
 020  CONST_15  NAK   CAJ  CAF  CAE  180.00   0.0  0
 020  CONST_16  NAQ   CAI  CAJ  CAF  180.00   0.0  0
 020  CONST_17  NAK   CAJ  CAI  CAH  180.00   0.0  0
 020  CONST_18  CAT   CAS  CAM  CAL  180.00   0.0  0
 020  CONST_19  CAO   OAN  CAM  CAL  180.00   0.0  0
 020  CONST_20  HAF   CAF  CAE  CAD  180.00   0.0  0
 020  CONST_21  HAH   CAH  CAD  CAE  180.00   0.0  0
 020  CONST_22  HAE   CAE  CAD  CAH  180.00   0.0  0
 020  CONST_23  HAT   CAT  CAS  CAM  180.00   0.0  0
 020  CONST_24  HAO   CAO  OAN  CAM  180.00   0.0  0
 020  CONST_25  HAS   CAS  CAM  OAN  180.00   0.0  0
 020  CONST_26  CAL   NAK  CAJ  CAF    0.00   0.0  0
 020  CONST_27  OAR   NAQ  CAI  CAH    0.00   0.0  0
 020  CONST_28  OAP   NAQ  CAI  CAH  180.00   0.0  0
 020  CONST_29  CAL   NAK  CAJ  CAI  180.00   0.0  0
 020  CONST_30  CAJ   CAI  NAQ  OAR  180.00   0.0  0
 020  CONST_31  CAJ   CAI  NAQ  OAP    0.00   0.0  0
 020  CONST_32  HNAK  NAK  CAJ  CAF  180.00   0.0  0
 020  Var_01    CAE   CAD  CAC  FAB   -1.96  30.0  2
 020  Var_02    CAM   CAL  NAK  CAJ  175.26  30.0  3
 020  Var_03    CAS   CAM  CAL  NAK  111.83  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
 020  plan-1  CAL   0.020
 020  plan-1  CAM   0.020
 020  plan-1  CAS   0.020
 020  plan-1  OAN   0.020
 020  plan-1  CAO   0.020
 020  plan-1  CAT   0.020
 020  plan-1  HAS   0.020
 020  plan-1  HAO   0.020
 020  plan-1  HAT   0.020
 020  plan-2  CAC   0.020
 020  plan-2  CAD   0.020
 020  plan-2  CAE   0.020
 020  plan-2  CAF   0.020
 020  plan-2  CAH   0.020
 020  plan-2  CAI   0.020
 020  plan-2  NAQ   0.020
 020  plan-2  CAJ   0.020
 020  plan-2  NAK   0.020
 020  plan-2  HAE   0.020
 020  plan-2  HAF   0.020
 020  plan-2  HAH   0.020
 020  plan-3  CAI   0.020
 020  plan-3  NAQ   0.020
 020  plan-3  OAR   0.020
 020  plan-3  OAP   0.020
 020  plan-4  CAJ   0.020
 020  plan-4  NAK   0.020
 020  plan-4  CAL   0.020
 020  plan-4  HNAK  0.020

