# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 14:14:57 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cc(ccc1NCc2cscc2)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
 018  018  2-nitro-N-(thiophen-3-ylmethyl)-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 PERFECT
;

data_comp_018
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
 018  OAR   O  O      0  -0.420   0.8097  -2.4184   0.0501
 018  NAQ   N  N      1   0.348  -0.4003  -2.2717   0.0833
 018  OAP   O  O     -1  -0.391  -1.1611  -3.2112   0.1566
 018  CAI   C  CR6    0   0.220  -0.9388  -0.9440   0.0354
 018  CAH   C  CR16   0  -0.350  -2.3301  -0.8361   0.0651
 018  CAD   C  CR6    0  -0.224  -2.9433   0.3902   0.0192
 018  CAC   C  CT     0   1.063  -4.4255   0.5251   0.0870
 018  FAA   F  F      0  -0.316  -4.8289   1.0026   1.2761
 018  FAG   F  F      0  -0.314  -4.8898   1.3808  -0.8354
 018  FAB   F  F      0  -0.302  -5.0587  -0.6365  -0.0983
 018  CAJ   C  CR6    0   0.420  -0.1050   0.2084  -0.0390
 018  CAF   C  CR16   0  -0.365  -0.7835   1.4536  -0.0924
 018  CAE   C  CR16   0  -0.238  -2.1464   1.5417  -0.0600
 018  NAK   N  NH1    0  -0.667   1.2311   0.1817  -0.0593
 018  CAL   C  CH2    0  -0.350   2.0733   1.3586  -0.1680
 018  CAM   C  CR5    0   0.130   3.5049   0.9677   0.0185
 018  CAN   C  CR15   0  -0.516   4.4342   0.9501  -0.9779
 018  SAO   S  S2     0   0.219   5.9667   0.4416  -0.4095
 018  CAT   C  CR15   0  -0.458   5.3720   0.2379   1.1860
 018  CAS   C  CR15   0  -0.202   4.0522   0.5519   1.2691
 018  HAH   H  HCR6   0   0.305  -2.9175  -1.7406   0.1246
 018  HAF   H  HCR6   0   0.304  -0.2098   2.3652  -0.1711
 018  HAE   H  HCR6   0   0.288  -2.5973   2.5248  -0.1064
 018  HNAK  H  HNH1   0   0.416   1.6800  -0.7182  -0.0991
 018  HAL   H  HCH2   0   0.268   1.9375   1.8451  -1.1383
 018  HALA  H  HCH2   0   0.268   1.7957   2.0856   0.5999
 018  HAN   H  HCR5   0   0.298   4.2915   1.2112  -2.0159
 018  HAT   H  HCR5   0   0.298   6.0280  -0.0928   1.9763
 018  HAS   H  HCR5   0   0.269   3.4818   0.5010   2.1867

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
 018  OAR  NAQ   double    1.219  0.020  1.219
 018  NAQ  OAP   single    1.211  0.020  1.211
 018  NAQ  CAI   single    1.434  0.020  1.434
 018  CAI  CAH   aromatic  1.396  0.020  1.396
 018  CAI  CAJ   aromatic  1.424  0.020  1.424
 018  CAH  CAD   aromatic  1.372  0.020  1.372
 018  CAH  HAH   single    0.930  0.020  1.080
 018  CAD  CAC   single    1.490  0.020  1.490
 018  CAD  CAE   aromatic  1.403  0.020  1.403
 018  CAC  FAA   single    1.343  0.020  1.343
 018  CAC  FAG   single    1.341  0.020  1.341
 018  CAC  FAB   single    1.336  0.020  1.336
 018  CAJ  CAF   aromatic  1.419  0.020  1.419
 018  CAJ  NAK   single    1.336  0.020  1.336
 018  CAF  CAE   aromatic  1.366  0.020  1.366
 018  CAF  HAF   single    0.930  0.020  1.080
 018  CAE  HAE   single    0.930  0.020  1.080
 018  NAK  CAL   single    1.451  0.020  1.451
 018  NAK  HNAK  single    0.860  0.020  1.020
 018  CAL  CAM   single    1.496  0.020  1.496
 018  CAL  HAL   single    0.970  0.020  1.090
 018  CAL  HALA  single    0.970  0.020  1.090
 018  CAM  CAN   aromatic  1.363  0.020  1.363
 018  CAM  CAS   aromatic  1.427  0.020  1.427
 018  CAN  SAO   aromatic  1.712  0.020  1.712
 018  CAN  HAN   single    0.930  0.020  1.080
 018  SAO  CAT   aromatic  1.715  0.020  1.715
 018  CAT  CAS   aromatic  1.359  0.020  1.359
 018  CAT  HAT   single    0.930  0.020  1.080
 018  CAS  HAS   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
 018  CAI   NAQ  OAP  118.98  3.000
 018  CAI   NAQ  OAR  118.90  3.000
 018  OAP   NAQ  OAR  122.12  3.000
 018  CAJ   CAI  CAH  121.47  3.000
 018  CAJ   CAI  NAQ  122.08  3.000
 018  CAH   CAI  NAQ  116.44  3.000
 018  HAH   CAH  CAD  120.48  3.000
 018  HAH   CAH  CAI  118.59  3.000
 018  CAD   CAH  CAI  120.93  3.000
 018  CAE   CAD  CAC  119.57  3.000
 018  CAE   CAD  CAH  118.80  3.000
 018  CAC   CAD  CAH  121.61  3.000
 018  FAB   CAC  FAG  107.17  3.000
 018  FAB   CAC  FAA  106.83  3.000
 018  FAG   CAC  FAA  106.15  3.000
 018  FAB   CAC  CAD  112.73  3.000
 018  FAG   CAC  CAD  111.77  3.000
 018  FAA   CAC  CAD  111.79  3.000
 018  NAK   CAJ  CAF  119.66  3.000
 018  NAK   CAJ  CAI  124.74  3.000
 018  CAF   CAJ  CAI  115.59  3.000
 018  HAF   CAF  CAE  118.51  3.000
 018  HAF   CAF  CAJ  119.30  3.000
 018  CAE   CAF  CAJ  122.19  3.000
 018  HAE   CAE  CAF  118.23  3.000
 018  HAE   CAE  CAD  120.75  3.000
 018  CAF   CAE  CAD  121.01  3.000
 018  HNAK  NAK  CAL  117.60  3.000
 018  HNAK  NAK  CAJ  117.66  3.000
 018  CAL   NAK  CAJ  124.41  3.000
 018  HALA  CAL  HAL  107.20  3.000
 018  HALA  CAL  CAM  109.22  3.000
 018  HAL   CAL  CAM  110.22  3.000
 018  HALA  CAL  NAK  109.83  3.000
 018  HAL   CAL  NAK  110.80  3.000
 018  CAM   CAL  NAK  109.52  3.000
 018  CAS   CAM  CAN  112.06  3.000
 018  CAS   CAM  CAL  123.54  3.000
 018  CAN   CAM  CAL  124.40  3.000
 018  HAN   CAN  SAO  120.62  3.000
 018  HAN   CAN  CAM  127.57  3.000
 018  SAO   CAN  CAM  111.82  3.000
 018  CAT   SAO  CAN   91.93  3.000
 018  HAT   CAT  CAS  128.05  3.000
 018  HAT   CAT  SAO  120.47  3.000
 018  CAS   CAT  SAO  111.48  3.000
 018  HAS   CAS  CAT  123.58  3.000
 018  HAS   CAS  CAM  123.71  3.000
 018  CAT   CAS  CAM  112.71  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
 018  CONST_01  CAE   CAD  CAH  CAI    0.00   0.0  0
 018  CONST_02  CAE   CAF  CAJ  CAI    0.00   0.0  0
 018  CONST_03  CAF   CAJ  CAI  CAH    0.00   0.0  0
 018  CONST_04  CAF   CAE  CAD  CAH    0.00   0.0  0
 018  CONST_05  CAJ   CAI  CAH  CAD    0.00   0.0  0
 018  CONST_06  CAJ   CAF  CAE  CAD    0.00   0.0  0
 018  CONST_07  CAT   SAO  CAN  CAM    0.00   0.0  0
 018  CONST_08  SAO   CAT  CAS  CAM    0.00   0.0  0
 018  CONST_09  CAT   CAS  CAM  CAN    0.00   0.0  0
 018  CONST_10  CAS   CAT  SAO  CAN    0.00   0.0  0
 018  CONST_11  CAS   CAM  CAN  SAO    0.00   0.0  0
 018  CONST_12  CAD   CAH  CAI  NAQ  180.00   0.0  0
 018  CONST_13  CAF   CAJ  CAI  NAQ  180.00   0.0  0
 018  CONST_14  CAC   CAD  CAH  CAI  180.00   0.0  0
 018  CONST_15  NAK   CAJ  CAI  CAH  180.00   0.0  0
 018  CONST_16  CAF   CAE  CAD  CAC  180.00   0.0  0
 018  CONST_17  NAK   CAJ  CAF  CAE  180.00   0.0  0
 018  CONST_18  SAO   CAN  CAM  CAL  180.00   0.0  0
 018  CONST_19  CAT   CAS  CAM  CAL  180.00   0.0  0
 018  CONST_20  HAF   CAF  CAJ  CAI  180.00   0.0  0
 018  CONST_21  HAE   CAE  CAD  CAH  180.00   0.0  0
 018  CONST_22  HAH   CAH  CAI  CAJ  180.00   0.0  0
 018  CONST_23  HAT   CAT  CAS  CAM  180.00   0.0  0
 018  CONST_24  HAS   CAS  CAM  CAN  180.00   0.0  0
 018  CONST_25  HAN   CAN  SAO  CAT  180.00   0.0  0
 018  CONST_26  CAH   CAI  NAQ  OAR  180.00   0.0  0
 018  CONST_27  CAJ   CAI  NAQ  OAR    0.00   0.0  0
 018  CONST_28  CAH   CAI  NAQ  OAP    0.00   0.0  0
 018  CONST_29  CAJ   CAI  NAQ  OAP  180.00   0.0  0
 018  CONST_30  CAL   NAK  CAJ  CAI  180.00   0.0  0
 018  CONST_31  CAL   NAK  CAJ  CAF    0.00   0.0  0
 018  CONST_32  HNAK  NAK  CAJ  CAI    0.00   0.0  0
 018  Var_01    FAA   CAC  CAD  CAH  106.74  30.0  2
 018  Var_02    CAM   CAL  NAK  CAJ  172.72  30.0  3
 018  Var_03    CAN   CAM  CAL  NAK  108.85  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
 018  plan-1  CAL   0.020
 018  plan-1  CAM   0.020
 018  plan-1  CAN   0.020
 018  plan-1  SAO   0.020
 018  plan-1  CAT   0.020
 018  plan-1  CAS   0.020
 018  plan-1  HAN   0.020
 018  plan-1  HAT   0.020
 018  plan-1  HAS   0.020
 018  plan-2  NAQ   0.020
 018  plan-2  CAI   0.020
 018  plan-2  CAH   0.020
 018  plan-2  CAD   0.020
 018  plan-2  CAC   0.020
 018  plan-2  CAJ   0.020
 018  plan-2  CAF   0.020
 018  plan-2  CAE   0.020
 018  plan-2  NAK   0.020
 018  plan-2  HAH   0.020
 018  plan-2  HAF   0.020
 018  plan-2  HAE   0.020
 018  plan-3  OAR   0.020
 018  plan-3  NAQ   0.020
 018  plan-3  OAP   0.020
 018  plan-3  CAI   0.020
 018  plan-4  CAJ   0.020
 018  plan-4  NAK   0.020
 018  plan-4  CAL   0.020
 018  plan-4  HNAK  0.020

