# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:31:27 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[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
 7L3  7L3  (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide  ligand  42  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7L3
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
 7L3  CAV  C  CH3   0  -0.669   6.8567  -1.0330  -0.2717
 7L3  CAU  C  CT    0  -0.181   5.8495  -0.3690   0.6656
 7L3  CAW  C  CH3   0  -0.631   5.5253  -1.3509   1.8005
 7L3  CAX  C  CH3   0  -0.628   6.4921   0.8967   1.2514
 7L3  CAR  C  CR6   0   0.214   4.5594   0.0144  -0.0462
 7L3  CAS  C  CR16  0  -0.298   3.5219   0.6094   0.6783
 7L3  CAT  C  CR16  0  -0.220   2.3334   0.9781   0.0766
 7L3  CAQ  C  CR16  0  -0.326   4.3601  -0.1937  -1.4096
 7L3  CAP  C  CR16  0  -0.211   3.1749   0.1689  -2.0335
 7L3  CAN  C  CR6   0  -0.203   2.1662   0.7517  -1.2844
 7L3  SAL  S  S     0   1.334   0.6379   1.1767  -2.0536
 7L3  OAM  O  OS    0  -0.657   0.0115   2.2470  -1.2731
 7L3  OAO  O  OS    0  -0.645   0.8721   1.3944  -3.4695
 7L3  NAK  N  N     0  -0.617  -0.2311  -0.1995  -1.9129
 7L3  CAB  C  CR5   0   0.408  -1.1974  -0.2918  -1.0665
 7L3  SAA  S  S2    0   0.277  -1.8913   0.8997   0.0255
 7L3  CAE  C  CR5   0  -0.140  -2.9719  -0.3465   0.5554
 7L3  SAF  S  S     0   1.386  -4.1612  -0.0528   1.8376
 7L3  OAG  O  OS    0  -0.641  -4.5164   1.3463   1.7103
 7L3  OAH  O  OS    0  -0.620  -5.1473  -1.1043   1.7298
 7L3  NAI  N  NC2   0  -0.885  -3.2464  -0.2052   3.1764
 7L3  NAD  N  N     0  -0.119  -2.8583  -1.4788  -0.0146
 7L3  NAC  N  NR5   0  -0.304  -1.8765  -1.4537  -0.9178
 7L3  CAJ  C  CH3   0  -0.514  -1.5761  -2.6401  -1.6977
 7L3  H1   H  HCH3  0   0.234   6.4673  -1.9548  -0.7085
 7L3  H2   H  HCH3  0   0.233   7.1626  -0.3744  -1.0866
 7L3  H3   H  HCH3  0   0.242   7.7559  -1.2915   0.2893
 7L3  H4   H  HCH3  0   0.233   5.0501  -2.2560   1.4181
 7L3  H5   H  HCH3  0   0.232   6.4432  -1.6459   2.3133
 7L3  H6   H  HCH3  0   0.230   4.8590  -0.9129   2.5447
 7L3  H7   H  HCH3  0   0.232   7.4299   0.6435   1.7492
 7L3  H8   H  HCH3  0   0.232   6.7123   1.6244   0.4686
 7L3  H9   H  HCH3  0   0.230   5.8482   1.3803   1.9868
 7L3  H10  H  HCR6  0   0.263   3.6355   0.7991   1.7377
 7L3  H11  H  HCR6  0   0.279   1.5569   1.4451   0.6673
 7L3  H12  H  HCR6  0   0.267   5.1324  -0.6455  -2.0157
 7L3  H13  H  HCR6  0   0.281   3.0540  -0.0054  -3.0941
 7L3  H15  H  HNC2  0   0.434  -3.2551  -1.1248   3.6015
 7L3  H16  H  HNC2  0   0.437  -3.3607   0.5477   3.8446
 7L3  H17  H  HCH3  0   0.275  -0.5441  -2.9429  -1.5360
 7L3  H18  H  HCH3  0   0.283  -2.2436  -3.4291  -1.3697
 7L3  H19  H  HCH3  0   0.275  -1.7334  -2.4432  -2.7558

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
 7L3  CAX  CAU  single    1.536  0.020  1.536
 7L3  CAJ  NAC  single    1.451  0.020  1.451
 7L3  CAQ  CAP  aromatic  1.388  0.020  1.388
 7L3  CAQ  CAR  aromatic  1.393  0.020  1.393
 7L3  CAP  CAN  aromatic  1.385  0.020  1.385
 7L3  CAU  CAW  single    1.535  0.020  1.535
 7L3  CAU  CAR  single    1.523  0.020  1.523
 7L3  CAU  CAV  single    1.528  0.020  1.528
 7L3  CAR  CAS  aromatic  1.398  0.020  1.398
 7L3  OAM  SAL  double    1.465  0.020  1.465
 7L3  NAK  SAL  single    1.634  0.020  1.634
 7L3  NAK  CAB  double    1.288  0.020  1.288
 7L3  CAN  SAL  single    1.763  0.020  1.763
 7L3  CAN  CAT  aromatic  1.390  0.020  1.390
 7L3  CAS  CAT  aromatic  1.382  0.020  1.382
 7L3  SAL  OAO  double    1.452  0.020  1.452
 7L3  NAC  CAB  single    1.354  0.020  1.354
 7L3  NAC  NAD  single    1.334  0.020  1.334
 7L3  CAB  SAA  single    1.759  0.020  1.759
 7L3  NAD  CAE  double    1.273  0.020  1.273
 7L3  SAA  CAE  single    1.732  0.020  1.732
 7L3  CAE  SAF  single    1.773  0.020  1.773
 7L3  SAF  OAH  double    1.446  0.020  1.446
 7L3  SAF  NAI  single    1.629  0.020  1.629
 7L3  SAF  OAG  double    1.449  0.020  1.449
 7L3  CAV  H1   single    0.970  0.020  1.090
 7L3  CAV  H2   single    0.970  0.020  1.090
 7L3  CAV  H3   single    0.970  0.020  1.090
 7L3  CAW  H4   single    0.970  0.020  1.090
 7L3  CAW  H5   single    0.970  0.020  1.090
 7L3  CAW  H6   single    0.970  0.020  1.090
 7L3  CAX  H7   single    0.970  0.020  1.090
 7L3  CAX  H8   single    0.970  0.020  1.090
 7L3  CAX  H9   single    0.970  0.020  1.090
 7L3  CAS  H10  single    0.930  0.020  1.080
 7L3  CAT  H11  single    0.930  0.020  1.080
 7L3  CAQ  H12  single    0.930  0.020  1.080
 7L3  CAP  H13  single    0.930  0.020  1.080
 7L3  NAI  H15  single    0.890  0.020  1.040
 7L3  NAI  H16  single    0.890  0.020  1.040
 7L3  CAJ  H17  single    0.970  0.020  1.090
 7L3  CAJ  H18  single    0.970  0.020  1.090
 7L3  CAJ  H19  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
 7L3  H3   CAV  H2   107.21  3.000
 7L3  H3   CAV  H1   107.44  3.000
 7L3  H2   CAV  H1   108.10  3.000
 7L3  H3   CAV  CAU  109.32  3.000
 7L3  H2   CAV  CAU  112.37  3.000
 7L3  H1   CAV  CAU  112.16  3.000
 7L3  CAR  CAU  CAX  108.99  3.000
 7L3  CAR  CAU  CAW  109.13  3.000
 7L3  CAX  CAU  CAW  109.48  3.000
 7L3  CAR  CAU  CAV  112.41  3.000
 7L3  CAW  CAU  CAV  108.35  3.000
 7L3  CAX  CAU  CAV  108.45  3.000
 7L3  H6   CAW  H5   107.56  3.000
 7L3  H6   CAW  H4   107.82  3.000
 7L3  H5   CAW  H4   107.85  3.000
 7L3  H6   CAW  CAU  112.12  3.000
 7L3  H5   CAW  CAU  110.03  3.000
 7L3  H4   CAW  CAU  111.30  3.000
 7L3  H9   CAX  H8   107.89  3.000
 7L3  H9   CAX  H7   107.62  3.000
 7L3  H8   CAX  H7   107.97  3.000
 7L3  H9   CAX  CAU  112.07  3.000
 7L3  H8   CAX  CAU  111.13  3.000
 7L3  H7   CAX  CAU  110.01  3.000
 7L3  CAQ  CAR  CAS  117.67  3.000
 7L3  CAS  CAR  CAU  119.58  3.000
 7L3  CAQ  CAR  CAU  122.75  3.000
 7L3  H10  CAS  CAT  118.01  3.000
 7L3  H10  CAS  CAR  120.26  3.000
 7L3  CAT  CAS  CAR  121.73  3.000
 7L3  H11  CAT  CAN  121.25  3.000
 7L3  H11  CAT  CAS  119.65  3.000
 7L3  CAN  CAT  CAS  119.10  3.000
 7L3  H12  CAQ  CAP  117.87  3.000
 7L3  H12  CAQ  CAR  120.59  3.000
 7L3  CAP  CAQ  CAR  121.54  3.000
 7L3  H13  CAP  CAN  121.12  3.000
 7L3  H13  CAP  CAQ  119.62  3.000
 7L3  CAN  CAP  CAQ  119.26  3.000
 7L3  SAL  CAN  CAP  119.79  3.000
 7L3  SAL  CAN  CAT  119.49  3.000
 7L3  CAP  CAN  CAT  120.70  3.000
 7L3  NAK  SAL  OAO  107.23  3.000
 7L3  OAO  SAL  OAM  118.62  3.000
 7L3  NAK  SAL  OAM  110.00  3.000
 7L3  OAO  SAL  CAN  108.78  3.000
 7L3  NAK  SAL  CAN  102.74  3.000
 7L3  OAM  SAL  CAN  108.32  3.000
 7L3  CAB  NAK  SAL  121.07  3.000
 7L3  NAC  CAB  SAA  108.37  3.000
 7L3  SAA  CAB  NAK  130.96  3.000
 7L3  NAC  CAB  NAK  120.66  3.000
 7L3  CAE  SAA  CAB   87.06  3.000
 7L3  NAD  CAE  SAF  122.08  3.000
 7L3  SAF  CAE  SAA  121.35  3.000
 7L3  NAD  CAE  SAA  116.57  3.000
 7L3  NAI  SAF  OAH  112.11  3.000
 7L3  NAI  SAF  OAG  107.48  3.000
 7L3  OAH  SAF  OAG  121.91  3.000
 7L3  OAG  SAF  CAE  105.12  3.000
 7L3  NAI  SAF  CAE  101.66  3.000
 7L3  OAH  SAF  CAE  106.44  3.000
 7L3  H16  NAI  H15  113.38  3.000
 7L3  H16  NAI  SAF  114.16  3.000
 7L3  H15  NAI  SAF  115.16  3.000
 7L3  NAC  NAD  CAE  110.62  3.000
 7L3  CAJ  NAC  NAD  120.05  3.000
 7L3  NAD  NAC  CAB  117.36  3.000
 7L3  CAJ  NAC  CAB  122.59  3.000
 7L3  H19  CAJ  H18  109.69  3.000
 7L3  H19  CAJ  H17  109.40  3.000
 7L3  H18  CAJ  H17  109.66  3.000
 7L3  H19  CAJ  NAC  110.17  3.000
 7L3  H18  CAJ  NAC  107.75  3.000
 7L3  H17  CAJ  NAC  110.14  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
 7L3  CONST_01  CAN  CAP  CAQ  CAR     0.00   0.0  0
 7L3  CONST_02  CAN  CAT  CAS  CAR     0.00   0.0  0
 7L3  CONST_03  CAP  CAQ  CAR  CAS     0.00   0.0  0
 7L3  CONST_04  CAP  CAN  CAT  CAS     0.00   0.0  0
 7L3  CONST_05  CAQ  CAP  CAN  CAT     0.00   0.0  0
 7L3  CONST_06  CAQ  CAR  CAS  CAT     0.00   0.0  0
 7L3  CONST_07  NAD  NAC  CAB  SAA     0.00   0.0  0
 7L3  CONST_08  CAP  CAQ  CAR  CAU   180.00   0.0  0
 7L3  CONST_09  CAT  CAS  CAR  CAU   180.00   0.0  0
 7L3  CONST_10  SAL  CAN  CAT  CAS   180.00   0.0  0
 7L3  CONST_11  SAL  CAN  CAP  CAQ   180.00   0.0  0
 7L3  CONST_12  NAD  NAC  CAB  NAK   180.00   0.0  0
 7L3  CONST_13  CAJ  NAC  CAB  SAA   180.00   0.0  0
 7L3  CONST_14  H13  CAP  CAQ  CAR   180.00   0.0  0
 7L3  CONST_15  H11  CAT  CAS  CAR   180.00   0.0  0
 7L3  CONST_16  H12  CAQ  CAR  CAS   180.00   0.0  0
 7L3  CONST_17  H10  CAS  CAR  CAQ   180.00   0.0  0
 7L3  CONST_18  NAC  CAB  NAK  SAL   180.00   0.0  0
 7L3  CONST_19  SAA  CAB  NAK  SAL     0.00   0.0  0
 7L3  CONST_20  CAJ  NAC  CAB  NAK     0.00   0.0  0
 7L3  Var_01    CAQ  CAR  CAU  CAV    -1.70  30.0  2
 7L3  Var_02    OAM  SAL  CAN  CAT    25.81  30.0  2
 7L3  Var_03    OAH  SAF  CAE  SAA   161.92  30.0  3
 7L3  Var_04    H17  CAJ  NAC  CAB    59.11  30.0  3
 7L3  Var_05    H7   CAX  CAU  CAR  -178.88  30.0  3
 7L3  Var_06    H4   CAW  CAU  CAR    59.79  30.0  3
 7L3  Var_07    H1   CAV  CAU  CAR   -60.59  30.0  3
 7L3  Var_08    H15  NAI  SAF  CAE   -94.71  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
 7L3  plan-1  SAL  0.020
 7L3  plan-1  NAK  0.020
 7L3  plan-1  CAB  0.020
 7L3  plan-1  SAA  0.020
 7L3  plan-1  CAE  0.020
 7L3  plan-1  SAF  0.020
 7L3  plan-1  NAD  0.020
 7L3  plan-1  NAC  0.020
 7L3  plan-1  CAJ  0.020
 7L3  plan-2  CAU  0.020
 7L3  plan-2  CAR  0.020
 7L3  plan-2  CAS  0.020
 7L3  plan-2  CAT  0.020
 7L3  plan-2  CAQ  0.020
 7L3  plan-2  CAP  0.020
 7L3  plan-2  CAN  0.020
 7L3  plan-2  SAL  0.020
 7L3  plan-2  H10  0.020
 7L3  plan-2  H11  0.020
 7L3  plan-2  H12  0.020
 7L3  plan-2  H13  0.020

