# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 04:30:41 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1
#
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
 C1H  C1H  '4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate'  ligand  45  30  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1H
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
 C1H  OAA   O  O     -1  -0.374   -9.7761   2.4402   1.0662
 C1H  NAB   N  N      1   0.763   -9.8921   2.0167  -0.0472
 C1H  OAC   O  O      0  -0.440   -2.2452  -1.8947  -1.5277
 C1H  OAD   O  OS     0  -0.605    3.5595  -3.3262   1.2236
 C1H  OAE   O  OC2    0  -0.383   -8.8666   1.3446  -0.5957
 C1H  CAF   C  CH2    0  -0.169   -7.6920   1.1840   0.2297
 C1H  CAG   C  CH2    0  -0.488   -6.7093   0.3844  -0.5969
 C1H  CAH   C  CH2    0  -0.481   -5.4199   0.1669   0.1902
 C1H  CAI   C  CH2    0  -0.161   -4.4360  -0.6331  -0.6341
 C1H  OAJ   O  O2     0  -0.460   -3.2374  -0.7890   0.1387
 C1H  CAK   C  C      0   0.618   -2.2229  -1.4210  -0.4183
 C1H  CAL   C  CR6    0  -0.076   -1.0321  -1.4866   0.4724
 C1H  CAM   C  CR16   0  -0.232    0.0984  -2.1311  -0.0127
 C1H  CAN   C  CR6    0  -0.194    1.2260  -2.2047   0.7888
 C1H  SAO   S  S      0   1.396    2.6510  -3.0222   0.1439
 C1H  NAP   N  NC1    0  -0.834    3.3587  -1.8623  -0.8527
 C1H  CAQ   C  CR5    0   0.384    3.8858  -0.6923  -0.4085
 C1H  NAR   N  N      0  -0.279    3.9297  -0.3513   0.8466
 C1H  NAS   N  N      0  -0.180    4.4998   0.8472   1.0263
 C1H  OAT   O  OS     0  -0.628    6.6638   3.0169   0.8820
 C1H  CAU   C  CR16   0  -0.244   -1.0158  -0.9331   1.7520
 C1H  CAV   C  CR16   0  -0.233    0.1207  -1.0233   2.5401
 C1H  CAW   C  CR16   0  -0.197    1.2566  -1.6604   2.0650
 C1H  OAX   O  OS     0  -0.626    2.2362  -4.0462  -0.7910
 C1H  SAY   S  S2     0   0.300    4.5589   0.4749  -1.4915
 C1H  CAZ   C  CR5    0  -0.164    4.8732   1.3964  -0.0702
 C1H  SBA   S  S      0   1.385    5.6567   2.9882  -0.1541
 C1H  NBB   N  NC2    0  -0.868    4.5396   4.1041   0.2170
 C1H  OBC   O  OS     0  -0.641    5.9918   3.1413  -1.5550
 C1H  ONA   O  O      0  -0.388  -10.8353   2.1128  -0.7737
 C1H  HAF   H  HCH2   0   0.260   -7.2835   2.1628   0.4869
 C1H  HAFA  H  HCH2   0   0.260   -7.9538   0.6543   1.1471
 C1H  HAG   H  HCH2   0   0.254   -7.1483  -0.5799  -0.8655
 C1H  HAGA  H  HCH2   0   0.254   -6.4884   0.9136  -1.5273
 C1H  HAH   H  HCH2   0   0.248   -4.9796   1.1313   0.4567
 C1H  HAHA  H  HCH2   0   0.248   -5.6376  -0.3597   1.1231
 C1H  HAI   H  HCH2   0   0.243   -4.8441  -1.6157  -0.8822
 C1H  HAIA  H  HCH2   0   0.242   -4.2042  -0.1179  -1.5689
 C1H  HAM   H  HCR6   0   0.297    0.0874  -2.5659  -1.0033
 C1H  HNAP  H  HNC1   0   0.460    3.2770  -2.0384  -1.8467
 C1H  HAU   H  HCR6   0   0.282   -1.8879  -0.4294   2.1443
 C1H  HAV   H  HCR6   0   0.286    0.1241  -0.5944   3.5322
 C1H  HAW   H  HCR6   0   0.298    2.1414  -1.7260   2.6809
 C1H  HNBB  H  HNC2   0   0.432    3.7858   4.2047  -0.4527
 C1H  HNBA  H  HNC2   0   0.433    4.2174   4.0925   1.1780

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
 C1H  OAA  NAB   single    1.197  0.020  1.197
 C1H  NAB  OAE   single    1.343  0.020  1.343
 C1H  NAB  ONA   double    1.194  0.020  1.194
 C1H  OAC  CAK   double    1.207  0.020  1.207
 C1H  OAD  SAO   double    1.443  0.020  1.443
 C1H  OAE  CAF   single    1.445  0.020  1.445
 C1H  CAF  CAG   single    1.513  0.020  1.513
 C1H  CAG  CAH   single    1.526  0.020  1.526
 C1H  CAH  CAI   single    1.512  0.020  1.512
 C1H  CAI  OAJ   single    1.435  0.020  1.435
 C1H  OAJ  CAK   single    1.319  0.020  1.319
 C1H  CAK  CAL   single    1.488  0.020  1.488
 C1H  CAL  CAM   aromatic  1.389  0.020  1.389
 C1H  CAL  CAU   aromatic  1.394  0.020  1.394
 C1H  CAM  CAN   aromatic  1.385  0.020  1.385
 C1H  CAN  SAO   single    1.765  0.020  1.765
 C1H  CAN  CAW   aromatic  1.388  0.020  1.388
 C1H  SAO  NAP   single    1.685  0.020  1.685
 C1H  SAO  OAX   double    1.447  0.020  1.447
 C1H  NAP  CAQ   single    1.358  0.020  1.358
 C1H  CAQ  NAR   aromatic  1.301  0.020  1.301
 C1H  CAQ  SAY   aromatic  1.729  0.020  1.729
 C1H  NAR  NAS   aromatic  1.339  0.020  1.339
 C1H  NAS  CAZ   aromatic  1.282  0.020  1.282
 C1H  OAT  SBA   double    1.445  0.020  1.445
 C1H  CAU  CAV   aromatic  1.386  0.020  1.386
 C1H  CAV  CAW   aromatic  1.386  0.020  1.386
 C1H  SAY  CAZ   aromatic  1.723  0.020  1.723
 C1H  CAZ  SBA   single    1.776  0.020  1.776
 C1H  SBA  NBB   single    1.622  0.020  1.622
 C1H  SBA  OBC   double    1.449  0.020  1.449
 C1H  CAF  HAF   single    0.970  0.020  1.090
 C1H  CAF  HAFA  single    0.970  0.020  1.090
 C1H  CAG  HAG   single    0.970  0.020  1.090
 C1H  CAG  HAGA  single    0.970  0.020  1.090
 C1H  CAH  HAH   single    0.970  0.020  1.090
 C1H  CAH  HAHA  single    0.970  0.020  1.090
 C1H  CAI  HAI   single    0.970  0.020  1.090
 C1H  CAI  HAIA  single    0.970  0.020  1.090
 C1H  CAM  HAM   single    0.930  0.020  1.080
 C1H  NAP  HNAP  single    0.860  0.020  1.020
 C1H  CAU  HAU   single    0.930  0.020  1.080
 C1H  CAV  HAV   single    0.930  0.020  1.080
 C1H  CAW  HAW   single    0.930  0.020  1.080
 C1H  NBB  HNBB  single    0.890  0.020  1.040
 C1H  NBB  HNBA  single    0.890  0.020  1.040

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
 C1H  ONA   NAB  OAE   113.25  3.000
 C1H  ONA   NAB  OAA   127.88  3.000
 C1H  OAE   NAB  OAA   118.88  3.000
 C1H  CAF   OAE  NAB   116.30  3.000
 C1H  HAFA  CAF  HAF   109.09  3.000
 C1H  HAFA  CAF  CAG   111.02  3.000
 C1H  HAF   CAF  CAG   111.08  3.000
 C1H  HAFA  CAF  OAE   109.83  3.000
 C1H  HAF   CAF  OAE   109.83  3.000
 C1H  CAG   CAF  OAE   105.95  3.000
 C1H  HAGA  CAG  HAG   107.41  3.000
 C1H  HAGA  CAG  CAH   109.71  3.000
 C1H  HAG   CAG  CAH   109.89  3.000
 C1H  HAGA  CAG  CAF   109.91  3.000
 C1H  HAG   CAG  CAF   109.86  3.000
 C1H  CAH   CAG  CAF   110.02  3.000
 C1H  HAHA  CAH  HAH   107.28  3.000
 C1H  HAHA  CAH  CAI   109.87  3.000
 C1H  HAH   CAH  CAI   109.72  3.000
 C1H  HAHA  CAH  CAG   109.91  3.000
 C1H  HAH   CAH  CAG   109.89  3.000
 C1H  CAI   CAH  CAG   110.12  3.000
 C1H  HAIA  CAI  HAI   108.01  3.000
 C1H  HAIA  CAI  OAJ   109.57  3.000
 C1H  HAI   CAI  OAJ   109.67  3.000
 C1H  HAIA  CAI  CAH   110.80  3.000
 C1H  HAI   CAI  CAH   110.89  3.000
 C1H  OAJ   CAI  CAH   107.91  3.000
 C1H  CAK   OAJ  CAI   117.87  3.000
 C1H  CAL   CAK  OAJ   112.57  3.000
 C1H  CAL   CAK  OAC   123.21  3.000
 C1H  OAJ   CAK  OAC   124.21  3.000
 C1H  CAU   CAL  CAM   119.68  3.000
 C1H  CAU   CAL  CAK   122.76  3.000
 C1H  CAM   CAL  CAK   117.56  3.000
 C1H  HAM   CAM  CAN   121.10  3.000
 C1H  HAM   CAM  CAL   119.87  3.000
 C1H  CAN   CAM  CAL   119.03  3.000
 C1H  CAW   CAN  SAO   119.99  3.000
 C1H  CAW   CAN  CAM   121.94  3.000
 C1H  SAO   CAN  CAM   118.06  3.000
 C1H  OAX   SAO  NAP   103.02  3.000
 C1H  OAX   SAO  CAN   109.41  3.000
 C1H  NAP   SAO  CAN   103.67  3.000
 C1H  OAX   SAO  OAD   120.97  3.000
 C1H  NAP   SAO  OAD   108.84  3.000
 C1H  CAN   SAO  OAD   109.42  3.000
 C1H  HNAP  NAP  CAQ   120.14  3.000
 C1H  HNAP  NAP  SAO   115.27  3.000
 C1H  CAQ   NAP  SAO   124.24  3.000
 C1H  SAY   CAQ  NAR   114.47  3.000
 C1H  SAY   CAQ  NAP   121.87  3.000
 C1H  NAR   CAQ  NAP   123.66  3.000
 C1H  NAS   NAR  CAQ   112.22  3.000
 C1H  CAZ   NAS  NAR   113.12  3.000
 C1H  HAU   CAU  CAV   119.06  3.000
 C1H  HAU   CAU  CAL   120.57  3.000
 C1H  CAV   CAU  CAL   120.37  3.000
 C1H  HAV   CAV  CAW   119.62  3.000
 C1H  HAV   CAV  CAU   119.91  3.000
 C1H  CAW   CAV  CAU   120.46  3.000
 C1H  HAW   CAW  CAV   120.25  3.000
 C1H  HAW   CAW  CAN   121.24  3.000
 C1H  CAV   CAW  CAN   118.51  3.000
 C1H  CAZ   SAY  CAQ    85.14  3.000
 C1H  SBA   CAZ  SAY   121.39  3.000
 C1H  SBA   CAZ  NAS   123.56  3.000
 C1H  SAY   CAZ  NAS   115.05  3.000
 C1H  OBC   SBA  NBB   107.93  3.000
 C1H  OBC   SBA  CAZ   104.03  3.000
 C1H  NBB   SBA  CAZ   107.57  3.000
 C1H  OBC   SBA  OAT   122.01  3.000
 C1H  NBB   SBA  OAT   107.59  3.000
 C1H  CAZ   SBA  OAT   106.94  3.000
 C1H  HNBA  NBB  HNBB  113.03  3.000
 C1H  HNBA  NBB  SBA   115.34  3.000
 C1H  HNBB  NBB  SBA   115.43  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
 C1H  CONST_01  CAW   CAN  CAM  CAL     0.00   0.0  0
 C1H  CONST_02  CAW   CAV  CAU  CAL     0.00   0.0  0
 C1H  CONST_03  CAV   CAU  CAL  CAM     0.00   0.0  0
 C1H  CONST_04  CAV   CAW  CAN  CAM     0.00   0.0  0
 C1H  CONST_05  CAU   CAL  CAM  CAN     0.00   0.0  0
 C1H  CONST_06  CAU   CAV  CAW  CAN     0.00   0.0  0
 C1H  CONST_07  CAZ   NAS  NAR  CAQ     0.00   0.0  0
 C1H  CONST_08  NAS   CAZ  SAY  CAQ     0.00   0.0  0
 C1H  CONST_09  CAZ   SAY  CAQ  NAR     0.00   0.0  0
 C1H  CONST_10  SAY   CAZ  NAS  NAR     0.00   0.0  0
 C1H  CONST_11  SAY   CAQ  NAR  NAS     0.00   0.0  0
 C1H  CONST_12  CAN   CAM  CAL  CAK   180.00   0.0  0
 C1H  CONST_13  CAV   CAU  CAL  CAK   180.00   0.0  0
 C1H  CONST_14  SAO   CAN  CAM  CAL   180.00   0.0  0
 C1H  CONST_15  CAV   CAW  CAN  SAO   180.00   0.0  0
 C1H  CONST_16  NAS   NAR  CAQ  NAP   180.00   0.0  0
 C1H  CONST_17  CAZ   SAY  CAQ  NAP   180.00   0.0  0
 C1H  CONST_18  SBA   CAZ  SAY  CAQ   180.00   0.0  0
 C1H  CONST_19  SBA   CAZ  NAS  NAR   180.00   0.0  0
 C1H  CONST_20  HAV   CAV  CAU  CAL   180.00   0.0  0
 C1H  CONST_21  HAU   CAU  CAL  CAM   180.00   0.0  0
 C1H  CONST_22  HAW   CAW  CAN  CAM   180.00   0.0  0
 C1H  CONST_23  HAM   CAM  CAL  CAU   180.00   0.0  0
 C1H  CONST_24  NAR   CAQ  NAP  SAO     0.00   0.0  0
 C1H  CONST_25  SAY   CAQ  NAP  SAO   180.00   0.0  0
 C1H  CONST_26  HNAP  NAP  CAQ  NAR   180.00   0.0  0
 C1H  Var_01    CAM   CAL  CAK  OAC    -0.16  30.0  2
 C1H  Var_02    CAM   CAN  SAO  OAD  -163.95  30.0  2
 C1H  Var_03    CAQ   NAP  SAO  CAN    65.10  30.0  3
 C1H  Var_04    OAT   SBA  CAZ  NAS    45.08  30.0  2
 C1H  Var_05    CAL   CAK  OAJ  CAI   178.60  30.0  3
 C1H  Var_06    HNBB  NBB  SBA  CAZ   -66.91  30.0  3
 C1H  Var_07    CAG   CAF  OAE  NAB   179.01  30.0  3
 C1H  Var_08    CAH   CAG  CAF  OAE   179.63  30.0  3
 C1H  Var_09    ONA   NAB  OAE  CAF  -179.72  30.0  3
 C1H  Var_10    CAI   CAH  CAG  CAF   179.97  30.0  3
 C1H  Var_11    OAJ   CAI  CAH  CAG   179.01  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
 C1H  plan-1  NAP   0.020
 C1H  plan-1  CAQ   0.020
 C1H  plan-1  NAR   0.020
 C1H  plan-1  NAS   0.020
 C1H  plan-1  SAY   0.020
 C1H  plan-1  CAZ   0.020
 C1H  plan-1  SBA   0.020
 C1H  plan-2  CAK   0.020
 C1H  plan-2  CAL   0.020
 C1H  plan-2  CAM   0.020
 C1H  plan-2  CAN   0.020
 C1H  plan-2  SAO   0.020
 C1H  plan-2  CAU   0.020
 C1H  plan-2  CAV   0.020
 C1H  plan-2  CAW   0.020
 C1H  plan-2  HAM   0.020
 C1H  plan-2  HAU   0.020
 C1H  plan-2  HAV   0.020
 C1H  plan-2  HAW   0.020
 C1H  plan-3  SAO   0.020
 C1H  plan-3  NAP   0.020
 C1H  plan-3  CAQ   0.020
 C1H  plan-3  HNAP  0.020
 C1H  plan-4  OAA   0.020
 C1H  plan-4  NAB   0.020
 C1H  plan-4  OAE   0.020
 C1H  plan-4  ONA   0.020
 C1H  plan-5  OAC   0.020
 C1H  plan-5  OAJ   0.020
 C1H  plan-5  CAK   0.020
 C1H  plan-5  CAL   0.020

