# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:34:16 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](N)(=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
 D02  D02  'methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate'  ligand  29  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D02
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
 D02  CAA   C  CH3   0  -0.426   7.3779   0.2741  -0.0626
 D02  NAB   N  NC2   0  -0.884  -4.5353   1.0038   1.3315
 D02  OAC   O  O     0  -0.438   5.2478   1.2004   1.2840
 D02  OAD   O  OS    0  -0.618  -4.8162  -1.3898   0.5065
 D02  OAE   O  OS    0  -0.634  -4.7756   0.5307  -1.1056
 D02  CAJ   C  CR15  0   0.005   2.5469   0.4271   0.4601
 D02  NAK   N  N     0  -0.270   3.4806  -0.7852  -1.1347
 D02  NAL   N  N     0  -0.061   2.2244  -0.9450  -1.2489
 D02  OAM   O  O2    0  -0.447   6.0279  -0.0569  -0.3997
 D02  CAN   C  C     0   0.577   5.0751   0.4652   0.3438
 D02  CAO   C  CR5   0   0.015   3.7380   0.0495  -0.0979
 D02  CAP   C  CR6   0   0.453  -0.4498  -1.3531   0.1461
 D02  CAQ   C  CR6   0   0.457  -0.4658   0.9772  -0.3762
 D02  CAR   C  CR6   0   0.478  -1.8312  -1.3453   0.2498
 D02  CAS   C  CR6   0   0.542  -1.8399   0.9857  -0.2687
 D02  CAT   C  CR6   0  -0.038   0.2386  -0.1974  -0.1686
 D02  CAU   C  CR6   0  -0.637  -2.5416  -0.1712   0.0488
 D02  NAV   N  NR5   0  -0.367   1.6363  -0.2166  -0.2857
 D02  SAW   S  S     0   1.406  -4.3331  -0.0796   0.1305
 D02  HAA   H  HCH3  0   0.245   7.6281  -0.0655   0.9416
 D02  HAAA  H  HCH3  0   0.259   7.9990  -0.2443  -0.7862
 D02  HAAB  H  HCH3  0   0.245   7.5513   1.3468  -0.1368
 D02  HNAB  H  HNC2  0   0.434  -5.2050   1.7341   1.1199
 D02  HNAA  H  HNC2  0   0.433  -4.6650   0.5964   2.2500
 D02  HAJ   H  HCR5  0   0.345   2.2966   1.0553   1.2979
 D02  FAF   F  F     0  -0.268   0.2126  -2.4761   0.3611
 D02  FAG   F  F     0  -0.269   0.1856   2.0881  -0.6776
 D02  FAH   F  F     0  -0.266  -2.4203  -2.4865   0.5544
 D02  FAI   F  F     0  -0.272  -2.4821   2.1237  -0.4712

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
 D02  OAM  CAA   single    1.430  0.020  1.430
 D02  CAA  HAA   single    0.970  0.020  1.090
 D02  CAA  HAAA  single    0.970  0.020  1.090
 D02  CAA  HAAB  single    0.970  0.020  1.090
 D02  NAB  SAW   single    1.630  0.020  1.630
 D02  NAB  HNAB  single    0.890  0.020  1.040
 D02  NAB  HNAA  single    0.890  0.020  1.040
 D02  OAC  CAN   double    1.206  0.020  1.206
 D02  SAW  OAD   double    1.446  0.020  1.446
 D02  OAE  SAW   double    1.448  0.020  1.448
 D02  FAF  CAP   single    1.321  0.020  1.321
 D02  FAG  CAQ   single    1.323  0.020  1.323
 D02  CAR  FAH   single    1.320  0.020  1.320
 D02  CAS  FAI   single    1.322  0.020  1.322
 D02  CAO  CAJ   aromatic  1.368  0.020  1.368
 D02  CAJ  NAV   aromatic  1.342  0.020  1.342
 D02  CAJ  HAJ   single    0.930  0.020  1.080
 D02  CAO  NAK   aromatic  1.356  0.020  1.356
 D02  NAK  NAL   aromatic  1.271  0.020  1.271
 D02  NAV  NAL   aromatic  1.343  0.020  1.343
 D02  OAM  CAN   single    1.317  0.020  1.317
 D02  CAN  CAO   single    1.468  0.020  1.468
 D02  CAT  CAP   aromatic  1.381  0.020  1.381
 D02  CAP  CAR   aromatic  1.385  0.020  1.385
 D02  CAT  CAQ   aromatic  1.385  0.020  1.385
 D02  CAQ  CAS   aromatic  1.378  0.020  1.378
 D02  CAR  CAU   aromatic  1.387  0.020  1.387
 D02  CAS  CAU   aromatic  1.390  0.020  1.390
 D02  NAV  CAT   single    1.403  0.020  1.403
 D02  CAU  SAW   single    1.796  0.020  1.796

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
 D02  HAAB  CAA  HAAA  109.50  3.000
 D02  HAAB  CAA  HAA   109.47  3.000
 D02  HAAA  CAA  HAA   109.53  3.000
 D02  HAAB  CAA  OAM   111.23  3.000
 D02  HAAA  CAA  OAM   105.81  3.000
 D02  HAA   CAA  OAM   111.22  3.000
 D02  HNAA  NAB  HNAB  113.24  3.000
 D02  HNAA  NAB  SAW   114.61  3.000
 D02  HNAB  NAB  SAW   114.03  3.000
 D02  HAJ   CAJ  NAV   123.69  3.000
 D02  HAJ   CAJ  CAO   132.89  3.000
 D02  NAV   CAJ  CAO   103.40  3.000
 D02  CAO   NAK  NAL   109.49  3.000
 D02  NAV   NAL  NAK   107.46  3.000
 D02  CAN   OAM  CAA   117.27  3.000
 D02  CAO   CAN  OAM   112.14  3.000
 D02  CAO   CAN  OAC   122.52  3.000
 D02  OAM   CAN  OAC   125.34  3.000
 D02  CAN   CAO  NAK   125.26  3.000
 D02  CAN   CAO  CAJ   126.29  3.000
 D02  NAK   CAO  CAJ   108.45  3.000
 D02  CAT   CAP  CAR   120.61  3.000
 D02  CAR   CAP  FAF   119.50  3.000
 D02  CAT   CAP  FAF   119.88  3.000
 D02  CAT   CAQ  CAS   120.03  3.000
 D02  CAS   CAQ  FAG   120.24  3.000
 D02  CAT   CAQ  FAG   119.73  3.000
 D02  CAU   CAR  CAP   120.31  3.000
 D02  CAU   CAR  FAH   122.46  3.000
 D02  CAP   CAR  FAH   117.22  3.000
 D02  CAU   CAS  CAQ   121.07  3.000
 D02  CAU   CAS  FAI   120.41  3.000
 D02  CAQ   CAS  FAI   118.52  3.000
 D02  NAV   CAT  CAQ   120.38  3.000
 D02  NAV   CAT  CAP   120.27  3.000
 D02  CAQ   CAT  CAP   119.35  3.000
 D02  SAW   CAU  CAS   118.15  3.000
 D02  SAW   CAU  CAR   123.20  3.000
 D02  CAS   CAU  CAR   118.63  3.000
 D02  CAT   NAV  NAL   120.24  3.000
 D02  CAT   NAV  CAJ   128.57  3.000
 D02  NAL   NAV  CAJ   111.20  3.000
 D02  CAU   SAW  OAE   106.71  3.000
 D02  CAU   SAW  OAD   107.39  3.000
 D02  OAE   SAW  OAD   120.12  3.000
 D02  CAU   SAW  NAB   101.02  3.000
 D02  OAE   SAW  NAB   108.11  3.000
 D02  OAD   SAW  NAB   111.67  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
 D02  CONST_01  NAL   NAK  CAO  CAJ     0.00   0.0  0
 D02  CONST_02  NAK   NAL  NAV  CAJ     0.00   0.0  0
 D02  CONST_05  NAV   CAJ  CAO  NAK     0.00   0.0  0
 D02  CONST_06  CAT   NAV  NAL  NAK   180.00   0.0  0
 D02  CONST_07  CAO   CAJ  NAV  NAL     0.00   0.0  0
 D02  CONST_10  CAT   NAV  CAJ  CAO   180.00   0.0  0
 D02  CONST_11  NAV   NAL  NAK  CAO     0.00   0.0  0
 D02  CONST_12  CAS   CAQ  CAT  CAP     0.00   0.0  0
 D02  CONST_13  CAS   CAU  CAR  CAP     0.00   0.0  0
 D02  CONST_14  CAR   CAP  CAT  CAQ     0.00   0.0  0
 D02  CONST_15  CAR   CAU  CAS  CAQ     0.00   0.0  0
 D02  CONST_16  NAV   CAT  CAP  CAR   180.00   0.0  0
 D02  CONST_17  NAV   CAT  CAQ  CAS   180.00   0.0  0
 D02  CONST_18  CAU   CAR  CAP  CAT     0.00   0.0  0
 D02  CONST_19  CAU   CAS  CAQ  CAT     0.00   0.0  0
 D02  CONST_20  CAQ   CAT  CAP  FAF   180.00   0.0  0
 D02  CONST_21  NAV   CAT  CAP  FAF     0.00   0.0  0
 D02  CONST_22  CAU   CAR  CAP  FAF   180.00   0.0  0
 D02  CONST_23  CAP   CAT  CAQ  FAG   180.00   0.0  0
 D02  CONST_24  NAV   CAT  CAQ  FAG     0.00   0.0  0
 D02  CONST_25  CAU   CAS  CAQ  FAG   180.00   0.0  0
 D02  CONST_26  CAT   CAP  CAR  FAH   180.00   0.0  0
 D02  CONST_27  CAS   CAU  CAR  FAH   180.00   0.0  0
 D02  CONST_28  CAT   CAQ  CAS  FAI   180.00   0.0  0
 D02  CONST_29  CAR   CAU  CAS  FAI   180.00   0.0  0
 D02  CONST_30  CAN   CAO  NAK  NAL   180.00   0.0  0
 D02  CONST_31  NAV   CAJ  CAO  CAN   180.00   0.0  0
 D02  CONST_32  SAW   CAU  CAR  CAP   180.00   0.0  0
 D02  CONST_33  SAW   CAU  CAS  CAQ   180.00   0.0  0
 D02  CONST_34  HAJ   CAJ  CAO  NAK   180.00   0.0  0
 D02  Var_01    CAR   CAU  SAW  NAB   120.33  30.0  2
 D02  Var_02    CAJ   CAO  CAN  OAC     0.57  30.0  2
 D02  Var_03    CAO   CAN  OAM  CAA  -179.84  30.0  3
 D02  Var_04    HNAB  NAB  SAW  CAU   132.78  30.0  3
 D02  Var_05    HAA   CAA  OAM  CAN    61.40  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
 D02  plan-1  CAJ  0.020
 D02  plan-1  NAK  0.020
 D02  plan-1  NAL  0.020
 D02  plan-1  CAN  0.020
 D02  plan-1  CAO  0.020
 D02  plan-1  CAT  0.020
 D02  plan-1  NAV  0.020
 D02  plan-1  HAJ  0.020
 D02  plan-2  CAP  0.020
 D02  plan-2  CAQ  0.020
 D02  plan-2  CAR  0.020
 D02  plan-2  CAS  0.020
 D02  plan-2  CAT  0.020
 D02  plan-2  CAU  0.020
 D02  plan-2  NAV  0.020
 D02  plan-2  SAW  0.020
 D02  plan-2  FAF  0.020
 D02  plan-2  FAG  0.020
 D02  plan-2  FAH  0.020
 D02  plan-2  FAI  0.020
 D02  plan-3  OAC  0.020
 D02  plan-3  OAM  0.020
 D02  plan-3  CAN  0.020
 D02  plan-3  CAO  0.020

