# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:07:38 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-bromo-2,6-dichloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
#
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
 QMI  QMI  4-bromo-2,6-dichloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide  ligand  33  21  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QMI
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
 QMI  CLJ   CL  CL    0  -0.056   0.5145  -2.6200   1.8468
 QMI  CAE   C   CR6   0  -0.035   0.9670  -1.3854   0.7310
 QMI  CAD   C   CR16  0  -0.162   2.2041  -0.8065   0.9522
 QMI  CAC   C   CR6   0  -0.125   2.5828   0.2734   0.1748
 QMI  BRU   BR  BR    0   0.022   4.2614   1.0601   0.4460
 QMI  CAB   C   CR16  0  -0.165   1.7290   0.8015  -0.7744
 QMI  CAA   C   CR6   0  -0.038   0.4925   0.2070  -0.9880
 QMI  CLI   CL  CL    0  -0.050  -0.5114   1.0189  -2.1245
 QMI  CAF   C   CR6   0  -0.115   0.1029  -0.9327  -0.2740
 QMI  SAG   S   S     0   1.382  -1.4450  -1.8050  -0.5862
 QMI  OAH   O   OS    0  -0.617  -1.9330  -1.3865  -1.8788
 QMI  OAT   O   OS    0  -0.631  -1.2376  -3.2159  -0.3429
 QMI  NAK   N   NC1   0  -0.820  -2.4832  -1.2442   0.5633
 QMI  CAL   C   CR5   0  -0.084  -2.7756   0.1323   0.5572
 QMI  CAP   C   CR5   0   0.455  -2.1272   1.1421   1.2490
 QMI  CAR   C   CH3   0  -0.746  -0.9940   1.0894   2.2070
 QMI  NAO   N   NR5   0  -0.326  -2.7682   2.2700   0.9050
 QMI  CAQ   C   CH3   0  -0.517  -2.4598   3.6192   1.3114
 QMI  NAN   N   N     0  -0.308  -3.7661   2.0603   0.0387
 QMI  CAM   C   CR5   0   0.299  -3.7935   0.7628  -0.1835
 QMI  CAS   C   CH3   0  -0.731  -4.7788   0.1356  -1.1041
 QMI  HAD   H   HCR6  0   0.318   2.8452  -1.1945   1.7309
 QMI  HAB   H   HCR6  0   0.318   2.0043   1.6743  -1.3495
 QMI  HAK   H   HNC1  0   0.420  -2.4146  -1.7229   1.4549
 QMI  HAR1  H   HCH3  0   0.263  -0.0935   1.5519   1.7985
 QMI  HAR2  H   HCH3  0   0.278  -1.2326   1.6006   3.1402
 QMI  HAR3  H   HCH3  0   0.246  -0.7559   0.0585   2.4586
 QMI  HAQ1  H   HCH3  0   0.258  -1.9305   4.1508   0.5213
 QMI  HAQ2  H   HCH3  0   0.264  -3.3805   4.1488   1.5432
 QMI  HAQ3  H   HCH3  0   0.261  -1.8356   3.6030   2.2003
 QMI  HAS1  H   HCH3  0   0.243  -5.1023  -0.8334  -0.7256
 QMI  HAS2  H   HCH3  0   0.245  -5.6555   0.7693  -1.2254
 QMI  HAS3  H   HCH3  0   0.252  -4.3449  -0.0318  -2.0899

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
 QMI  CLJ  CAE   single    1.725  0.020  1.725
 QMI  CAE  CAD   aromatic  1.384  0.020  1.384
 QMI  CAE  CAF   aromatic  1.401  0.020  1.401
 QMI  CAD  CAC   aromatic  1.383  0.020  1.383
 QMI  CAC  BRU   single    1.874  0.020  1.874
 QMI  CAC  CAB   aromatic  1.382  0.020  1.382
 QMI  CAB  CAA   aromatic  1.388  0.020  1.388
 QMI  CAA  CLI   single    1.720  0.020  1.720
 QMI  CAA  CAF   aromatic  1.400  0.020  1.400
 QMI  CAF  SAG   single    1.804  0.020  1.804
 QMI  SAG  OAH   double    1.444  0.020  1.444
 QMI  SAG  OAT   double    1.447  0.020  1.447
 QMI  SAG  NAK   single    1.647  0.020  1.647
 QMI  NAK  CAL   single    1.407  0.020  1.407
 QMI  CAL  CAP   aromatic  1.385  0.020  1.385
 QMI  CAL  CAM   aromatic  1.408  0.020  1.408
 QMI  CAP  CAR   single    1.485  0.020  1.485
 QMI  CAP  NAO   aromatic  1.342  0.020  1.342
 QMI  NAO  CAQ   single    1.442  0.020  1.442
 QMI  NAO  NAN   aromatic  1.338  0.020  1.338
 QMI  NAN  CAM   aromatic  1.317  0.020  1.317
 QMI  CAM  CAS   single    1.487  0.020  1.487
 QMI  CAD  HAD   single    0.930  0.020  1.080
 QMI  CAB  HAB   single    0.930  0.020  1.080
 QMI  NAK  HAK   single    0.890  0.020  1.040
 QMI  CAR  HAR1  single    0.970  0.020  1.090
 QMI  CAR  HAR2  single    0.970  0.020  1.090
 QMI  CAR  HAR3  single    0.970  0.020  1.090
 QMI  CAQ  HAQ1  single    0.970  0.020  1.090
 QMI  CAQ  HAQ2  single    0.970  0.020  1.090
 QMI  CAQ  HAQ3  single    0.970  0.020  1.090
 QMI  CAS  HAS1  single    0.970  0.020  1.090
 QMI  CAS  HAS2  single    0.970  0.020  1.090
 QMI  CAS  HAS3  single    0.970  0.020  1.090

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
 QMI  CAF   CAE  CAD   122.08  3.000
 QMI  CAF   CAE  CLJ   122.26  3.000
 QMI  CAD   CAE  CLJ   115.51  3.000
 QMI  HAD   CAD  CAC   121.52  3.000
 QMI  HAD   CAD  CAE   119.69  3.000
 QMI  CAC   CAD  CAE   118.78  3.000
 QMI  CAB   CAC  BRU   119.51  3.000
 QMI  CAB   CAC  CAD   121.01  3.000
 QMI  BRU   CAC  CAD   119.45  3.000
 QMI  HAB   CAB  CAA   119.39  3.000
 QMI  HAB   CAB  CAC   121.11  3.000
 QMI  CAA   CAB  CAC   119.49  3.000
 QMI  CAF   CAA  CLI   123.96  3.000
 QMI  CAF   CAA  CAB   121.19  3.000
 QMI  CLI   CAA  CAB   114.79  3.000
 QMI  SAG   CAF  CAA   122.96  3.000
 QMI  SAG   CAF  CAE   119.82  3.000
 QMI  CAA   CAF  CAE   117.21  3.000
 QMI  NAK   SAG  OAT   107.76  3.000
 QMI  NAK   SAG  OAH   108.25  3.000
 QMI  OAT   SAG  OAH   118.80  3.000
 QMI  NAK   SAG  CAF   104.79  3.000
 QMI  OAT   SAG  CAF   108.63  3.000
 QMI  OAH   SAG  CAF   107.75  3.000
 QMI  HAK   NAK  CAL   118.66  3.000
 QMI  HAK   NAK  SAG   114.21  3.000
 QMI  CAL   NAK  SAG   117.45  3.000
 QMI  CAM   CAL  CAP   105.94  3.000
 QMI  CAM   CAL  NAK   126.20  3.000
 QMI  CAP   CAL  NAK   127.85  3.000
 QMI  NAO   CAP  CAR   124.03  3.000
 QMI  NAO   CAP  CAL   105.13  3.000
 QMI  CAR   CAP  CAL   130.82  3.000
 QMI  HAR3  CAR  HAR2  107.11  3.000
 QMI  HAR3  CAR  HAR1  107.91  3.000
 QMI  HAR2  CAR  HAR1  107.59  3.000
 QMI  HAR3  CAR  CAP   110.48  3.000
 QMI  HAR2  CAR  CAP   111.62  3.000
 QMI  HAR1  CAR  CAP   111.91  3.000
 QMI  NAN   NAO  CAQ   119.24  3.000
 QMI  NAN   NAO  CAP   112.98  3.000
 QMI  CAQ   NAO  CAP   127.71  3.000
 QMI  HAQ3  CAQ  HAQ2  108.63  3.000
 QMI  HAQ3  CAQ  HAQ1  108.75  3.000
 QMI  HAQ2  CAQ  HAQ1  109.17  3.000
 QMI  HAQ3  CAQ  NAO   109.85  3.000
 QMI  HAQ2  CAQ  NAO   109.55  3.000
 QMI  HAQ1  CAQ  NAO   110.85  3.000
 QMI  CAM   NAN  NAO   106.22  3.000
 QMI  CAS   CAM  NAN   122.27  3.000
 QMI  CAS   CAM  CAL   128.01  3.000
 QMI  NAN   CAM  CAL   109.72  3.000
 QMI  HAS3  CAS  HAS2  108.01  3.000
 QMI  HAS3  CAS  HAS1  107.20  3.000
 QMI  HAS2  CAS  HAS1  108.51  3.000
 QMI  HAS3  CAS  CAM   111.16  3.000
 QMI  HAS2  CAS  CAM   110.92  3.000
 QMI  HAS1  CAS  CAM   110.90  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
 QMI  CONST_01  CAB   CAC  CAD  CAE     0.00   0.0  0
 QMI  CONST_02  CAB   CAA  CAF  CAE     0.00   0.0  0
 QMI  CONST_03  CAA   CAF  CAE  CAD     0.00   0.0  0
 QMI  CONST_04  CAA   CAB  CAC  CAD     0.00   0.0  0
 QMI  CONST_05  CAF   CAE  CAD  CAC     0.00   0.0  0
 QMI  CONST_06  CAF   CAA  CAB  CAC     0.00   0.0  0
 QMI  CONST_07  NAN   NAO  CAP  CAL     0.00   0.0  0
 QMI  CONST_08  NAO   NAN  CAM  CAL     0.00   0.0  0
 QMI  CONST_09  NAN   CAM  CAL  CAP     0.00   0.0  0
 QMI  CONST_10  CAM   NAN  NAO  CAP     0.00   0.0  0
 QMI  CONST_11  CAM   CAL  CAP  NAO     0.00   0.0  0
 QMI  CONST_12  CAC   CAD  CAE  CLJ   180.00   0.0  0
 QMI  CONST_13  CAA   CAF  CAE  CLJ   180.00   0.0  0
 QMI  CONST_14  BRU   CAC  CAD  CAE   180.00   0.0  0
 QMI  CONST_15  CLI   CAA  CAF  CAE   180.00   0.0  0
 QMI  CONST_16  SAG   CAF  CAE  CAD   180.00   0.0  0
 QMI  CONST_17  CLI   CAA  CAB  CAC   180.00   0.0  0
 QMI  CONST_18  CAA   CAB  CAC  BRU   180.00   0.0  0
 QMI  CONST_19  SAG   CAF  CAA  CAB   180.00   0.0  0
 QMI  CONST_20  NAO   CAP  CAL  NAK   180.00   0.0  0
 QMI  CONST_21  NAN   CAM  CAL  NAK   180.00   0.0  0
 QMI  CONST_22  CAQ   NAO  CAP  CAL   180.00   0.0  0
 QMI  CONST_23  CAS   CAM  CAL  CAP   180.00   0.0  0
 QMI  CONST_24  CAM   CAL  CAP  CAR   180.00   0.0  0
 QMI  CONST_25  NAN   NAO  CAP  CAR   180.00   0.0  0
 QMI  CONST_26  CAS   CAM  NAN  NAO   180.00   0.0  0
 QMI  CONST_27  CAM   NAN  NAO  CAQ   180.00   0.0  0
 QMI  CONST_28  HAB   CAB  CAC  CAD   180.00   0.0  0
 QMI  CONST_29  HAD   CAD  CAC  CAB   180.00   0.0  0
 QMI  Var_01    OAH   SAG  CAF  CAE  -163.71  30.0  2
 QMI  Var_02    CAL   NAK  SAG  CAF    61.33  30.0  3
 QMI  Var_03    HAR1  CAR  CAP  CAL   112.10  30.0  2
 QMI  Var_04    HAS1  CAS  CAM  CAL    37.22  30.0  2
 QMI  Var_05    HAQ1  CAQ  NAO  CAP   101.40  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
 QMI  plan-1  NAK  0.020
 QMI  plan-1  CAL  0.020
 QMI  plan-1  CAP  0.020
 QMI  plan-1  CAR  0.020
 QMI  plan-1  NAO  0.020
 QMI  plan-1  CAQ  0.020
 QMI  plan-1  NAN  0.020
 QMI  plan-1  CAM  0.020
 QMI  plan-1  CAS  0.020
 QMI  plan-2  CLJ  0.020
 QMI  plan-2  CAE  0.020
 QMI  plan-2  CAD  0.020
 QMI  plan-2  CAC  0.020
 QMI  plan-2  BRU  0.020
 QMI  plan-2  CAB  0.020
 QMI  plan-2  CAA  0.020
 QMI  plan-2  CLI  0.020
 QMI  plan-2  CAF  0.020
 QMI  plan-2  SAG  0.020
 QMI  plan-2  HAD  0.020
 QMI  plan-2  HAB  0.020
 QMI  plan-3  SAG  0.020
 QMI  plan-3  NAK  0.020
 QMI  plan-3  CAL  0.020
 QMI  plan-3  HAK  0.020

