# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:04:41 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
#
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
 6LU  6LU  4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide  ligand  39  22  .  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_6LU
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
 6LU  CAR  C  CH3   0  -0.724   5.5015   3.1734  -0.4796
 6LU  CAN  C  CR6   0   0.122   5.2431   1.7128  -0.2439
 6LU  CAO  C  CR16  0  -0.367   3.9517   1.2091  -0.3834
 6LU  CAM  C  CR16  0  -0.371   6.2764   0.8599   0.1256
 6LU  CAL  C  CR6   0   0.128   6.0421  -0.4931   0.3603
 6LU  CAS  C  CH3   0  -0.724   7.1702  -1.4153   0.7214
 6LU  CAK  C  CR16  0  -0.412   4.7485  -0.9789   0.2334
 6LU  CAJ  C  CR6   0   0.404   3.6982  -0.1373  -0.1362
 6LU  NAI  N  NH1   0  -0.791   2.4366  -0.7270  -0.2869
 6LU  CAH  C  C     0   0.743   1.2237  -0.1270  -0.1073
 6LU  OAP  O  O     0  -0.487   1.0772   1.0449   0.1819
 6LU  NAG  N  NH1   0  -0.793   0.1807  -1.0055  -0.2947
 6LU  CAF  C  CR6   0   0.402  -1.1784  -0.7614  -0.2032
 6LU  CAE  C  CR16  0  -0.346  -2.0265  -1.8224  -0.5444
 6LU  CAD  C  CR16  0  -0.222  -3.3985  -1.6879  -0.4838
 6LU  CAC  C  CR6   0  -0.235  -3.9473  -0.4808  -0.0741
 6LU  SAQ  S  S     0   1.359  -5.6937  -0.2777   0.0083
 6LU  OAT  O  OS    0  -0.670  -6.0585   1.0600  -0.4382
 6LU  OAU  O  OS    0  -0.655  -6.3121  -1.4161  -0.6600
 6LU  NAV  N  NC2   0  -0.886  -5.9432  -0.2803   1.6435
 6LU  CAB  C  CR16  0  -0.204  -3.1213   0.5814   0.2686
 6LU  CAA  C  CR16  0  -0.307  -1.7468   0.4516   0.2076
 6LU  H1   H  HCH3  0   0.249   5.2288   3.7633   0.3979
 6LU  H2   H  HCH3  0   0.243   6.5529   3.3658  -0.6890
 6LU  H3   H  HCH3  0   0.244   4.9140   3.5533  -1.3155
 6LU  H4   H  HCR6  0   0.259   3.1594   1.8738  -0.6939
 6LU  H5   H  HCR6  0   0.238   7.2822   1.2528   0.2284
 6LU  H6   H  HCH3  0   0.249   7.6584  -1.8011  -0.1759
 6LU  H7   H  HCH3  0   0.244   7.9320  -0.9039   1.3089
 6LU  H8   H  HCH3  0   0.244   6.8212  -2.2740   1.2942
 6LU  H9   H  HCR6  0   0.258   4.5515  -2.0283   0.4258
 6LU  H10  H  HNH1  0   0.414   2.4510  -1.7307  -0.3827
 6LU  H11  H  HNH1  0   0.420   0.4167  -1.9423  -0.5868
 6LU  H12  H  HCR6  0   0.284  -1.6043  -2.7658  -0.8680
 6LU  H13  H  HCR6  0   0.285  -4.0250  -2.5252  -0.7580
 6LU  H14  H  HNC2  0   0.417  -6.8592   0.0924   1.8775
 6LU  H15  H  HNC2  0   0.413  -5.8276  -1.2011   2.0541
 6LU  H16  H  HCR6  0   0.285  -3.5389   1.5263   0.5904
 6LU  H17  H  HCR6  0   0.295  -1.1317   1.2924   0.4787

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
 6LU  CAS  CAL  single    1.501  0.020  1.501
 6LU  CAL  CAK  aromatic  1.388  0.020  1.388
 6LU  CAL  CAM  aromatic  1.393  0.020  1.393
 6LU  CAK  CAJ  aromatic  1.396  0.020  1.396
 6LU  CAM  CAN  aromatic  1.390  0.020  1.390
 6LU  CAJ  NAI  single    1.401  0.020  1.401
 6LU  CAJ  CAO  aromatic  1.392  0.020  1.392
 6LU  CAN  CAO  aromatic  1.393  0.020  1.393
 6LU  CAN  CAR  single    1.502  0.020  1.502
 6LU  NAI  CAH  single    1.365  0.020  1.365
 6LU  CAH  OAP  double    1.216  0.020  1.216
 6LU  CAH  NAG  single    1.376  0.020  1.376
 6LU  NAG  CAF  single    1.384  0.020  1.384
 6LU  CAF  CAE  aromatic  1.400  0.020  1.400
 6LU  CAF  CAA  aromatic  1.401  0.020  1.401
 6LU  CAE  CAD  aromatic  1.380  0.020  1.380
 6LU  CAA  CAB  aromatic  1.382  0.020  1.382
 6LU  CAD  CAC  aromatic  1.388  0.020  1.388
 6LU  CAB  CAC  aromatic  1.389  0.020  1.389
 6LU  CAC  SAQ  single    1.760  0.020  1.760
 6LU  OAU  SAQ  double    1.458  0.020  1.458
 6LU  NAV  SAQ  single    1.654  0.020  1.654
 6LU  SAQ  OAT  double    1.457  0.020  1.457
 6LU  CAR  H1   single    0.970  0.020  1.090
 6LU  CAR  H2   single    0.970  0.020  1.090
 6LU  CAR  H3   single    0.970  0.020  1.090
 6LU  CAO  H4   single    0.930  0.020  1.080
 6LU  CAM  H5   single    0.930  0.020  1.080
 6LU  CAS  H6   single    0.970  0.020  1.090
 6LU  CAS  H7   single    0.970  0.020  1.090
 6LU  CAS  H8   single    0.970  0.020  1.090
 6LU  CAK  H9   single    0.930  0.020  1.080
 6LU  NAI  H10  single    0.860  0.020  1.020
 6LU  NAG  H11  single    0.860  0.020  1.020
 6LU  CAE  H12  single    0.930  0.020  1.080
 6LU  CAD  H13  single    0.930  0.020  1.080
 6LU  NAV  H14  single    0.890  0.020  1.040
 6LU  NAV  H15  single    0.890  0.020  1.040
 6LU  CAB  H16  single    0.930  0.020  1.080
 6LU  CAA  H17  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
 6LU  H3   CAR  H2   108.14  3.000
 6LU  H3   CAR  H1   107.06  3.000
 6LU  H2   CAR  H1   107.46  3.000
 6LU  H3   CAR  CAN  111.50  3.000
 6LU  H2   CAR  CAN  111.60  3.000
 6LU  H1   CAR  CAN  110.87  3.000
 6LU  CAM  CAN  CAO  119.60  3.000
 6LU  CAO  CAN  CAR  119.70  3.000
 6LU  CAM  CAN  CAR  120.70  3.000
 6LU  H4   CAO  CAJ  120.86  3.000
 6LU  H4   CAO  CAN  119.10  3.000
 6LU  CAJ  CAO  CAN  120.04  3.000
 6LU  H5   CAM  CAL  119.46  3.000
 6LU  H5   CAM  CAN  119.49  3.000
 6LU  CAL  CAM  CAN  121.05  3.000
 6LU  CAK  CAL  CAS  120.50  3.000
 6LU  CAK  CAL  CAM  118.78  3.000
 6LU  CAS  CAL  CAM  120.72  3.000
 6LU  H8   CAS  H7   108.08  3.000
 6LU  H8   CAS  H6   107.26  3.000
 6LU  H7   CAS  H6   107.25  3.000
 6LU  H8   CAS  CAL  111.71  3.000
 6LU  H7   CAS  CAL  111.52  3.000
 6LU  H6   CAS  CAL  110.82  3.000
 6LU  H9   CAK  CAJ  119.57  3.000
 6LU  H9   CAK  CAL  119.45  3.000
 6LU  CAJ  CAK  CAL  120.98  3.000
 6LU  NAI  CAJ  CAK  116.90  3.000
 6LU  NAI  CAJ  CAO  123.50  3.000
 6LU  CAK  CAJ  CAO  119.55  3.000
 6LU  H10  NAI  CAH  117.56  3.000
 6LU  H10  NAI  CAJ  114.61  3.000
 6LU  CAH  NAI  CAJ  126.95  3.000
 6LU  NAG  CAH  OAP  123.80  3.000
 6LU  NAG  CAH  NAI  112.01  3.000
 6LU  OAP  CAH  NAI  124.19  3.000
 6LU  H11  NAG  CAF  114.36  3.000
 6LU  H11  NAG  CAH  117.04  3.000
 6LU  CAF  NAG  CAH  128.50  3.000
 6LU  CAA  CAF  CAE  118.79  3.000
 6LU  CAA  CAF  NAG  124.78  3.000
 6LU  CAE  CAF  NAG  116.42  3.000
 6LU  H12  CAE  CAD  119.05  3.000
 6LU  H12  CAE  CAF  119.78  3.000
 6LU  CAD  CAE  CAF  121.17  3.000
 6LU  H13  CAD  CAC  121.28  3.000
 6LU  H13  CAD  CAE  119.32  3.000
 6LU  CAC  CAD  CAE  119.40  3.000
 6LU  CAB  CAC  SAQ  119.37  3.000
 6LU  SAQ  CAC  CAD  120.43  3.000
 6LU  CAB  CAC  CAD  120.20  3.000
 6LU  NAV  SAQ  OAU  112.83  3.000
 6LU  NAV  SAQ  OAT  105.46  3.000
 6LU  OAU  SAQ  OAT  118.06  3.000
 6LU  OAT  SAQ  CAC  109.88  3.000
 6LU  NAV  SAQ  CAC  101.29  3.000
 6LU  OAU  SAQ  CAC  108.02  3.000
 6LU  H15  NAV  H14  110.02  3.000
 6LU  H15  NAV  SAQ  112.59  3.000
 6LU  H14  NAV  SAQ  111.28  3.000
 6LU  H16  CAB  CAA  118.62  3.000
 6LU  H16  CAB  CAC  120.79  3.000
 6LU  CAA  CAB  CAC  120.59  3.000
 6LU  H17  CAA  CAB  118.94  3.000
 6LU  H17  CAA  CAF  121.21  3.000
 6LU  CAB  CAA  CAF  119.85  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
 6LU  CONST_01  CAK  CAL  CAM  CAN    0.00   0.0  0
 6LU  CONST_02  CAK  CAJ  CAO  CAN    0.00   0.0  0
 6LU  CONST_03  CAL  CAK  CAJ  CAO    0.00   0.0  0
 6LU  CONST_04  CAL  CAM  CAN  CAO    0.00   0.0  0
 6LU  CONST_05  CAJ  CAK  CAL  CAM    0.00   0.0  0
 6LU  CONST_06  CAJ  CAO  CAN  CAM    0.00   0.0  0
 6LU  CONST_07  CAC  CAD  CAE  CAF    0.00   0.0  0
 6LU  CONST_08  CAC  CAB  CAA  CAF    0.00   0.0  0
 6LU  CONST_09  CAB  CAA  CAF  CAE    0.00   0.0  0
 6LU  CONST_10  CAB  CAC  CAD  CAE    0.00   0.0  0
 6LU  CONST_11  CAA  CAF  CAE  CAD    0.00   0.0  0
 6LU  CONST_12  CAA  CAB  CAC  CAD    0.00   0.0  0
 6LU  CONST_13  CAL  CAM  CAN  CAR  180.00   0.0  0
 6LU  CONST_14  CAJ  CAO  CAN  CAR  180.00   0.0  0
 6LU  CONST_15  CAS  CAL  CAM  CAN  180.00   0.0  0
 6LU  CONST_16  NAI  CAJ  CAO  CAN  180.00   0.0  0
 6LU  CONST_17  NAI  CAJ  CAK  CAL  180.00   0.0  0
 6LU  CONST_18  CAJ  CAK  CAL  CAS  180.00   0.0  0
 6LU  CONST_19  CAD  CAE  CAF  NAG  180.00   0.0  0
 6LU  CONST_20  CAB  CAA  CAF  NAG  180.00   0.0  0
 6LU  CONST_21  SAQ  CAC  CAD  CAE  180.00   0.0  0
 6LU  CONST_22  CAA  CAB  CAC  SAQ  180.00   0.0  0
 6LU  CONST_23  H9   CAK  CAJ  CAO  180.00   0.0  0
 6LU  CONST_24  H5   CAM  CAN  CAO  180.00   0.0  0
 6LU  CONST_25  H4   CAO  CAN  CAM  180.00   0.0  0
 6LU  CONST_26  H13  CAD  CAE  CAF  180.00   0.0  0
 6LU  CONST_27  H16  CAB  CAA  CAF  180.00   0.0  0
 6LU  CONST_28  H17  CAA  CAF  CAE  180.00   0.0  0
 6LU  CONST_29  H12  CAE  CAD  CAC  180.00   0.0  0
 6LU  CONST_32  CAE  CAF  NAG  CAH  180.00   0.0  0
 6LU  CONST_33  CAA  CAF  NAG  CAH    0.00   0.0  0
 6LU  CONST_35  H11  NAG  CAF  CAE    0.00   0.0  0
 6LU  CONST_36  OAP  CAH  NAI  CAJ    0.00   0.0  0
 6LU  CONST_37  CAF  NAG  CAH  OAP    0.00   0.0  0
 6LU  CONST_38  NAG  CAH  NAI  CAJ  180.00   0.0  0
 6LU  CONST_39  CAF  NAG  CAH  NAI  180.00   0.0  0
 6LU  Var_01    OAU  SAQ  CAC  CAD  -11.49  30.0  2
 6LU  Var_02    H1   CAR  CAN  CAO   80.62  30.0  2
 6LU  Var_03    H6   CAS  CAL  CAM  -86.29  30.0  2
 6LU  Var_04    H14  NAV  SAQ  CAC  163.56  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
 6LU  plan-1  CAR  0.020
 6LU  plan-1  CAN  0.020
 6LU  plan-1  CAO  0.020
 6LU  plan-1  CAM  0.020
 6LU  plan-1  CAL  0.020
 6LU  plan-1  CAS  0.020
 6LU  plan-1  CAK  0.020
 6LU  plan-1  CAJ  0.020
 6LU  plan-1  NAI  0.020
 6LU  plan-1  H4   0.020
 6LU  plan-1  H5   0.020
 6LU  plan-1  H9   0.020
 6LU  plan-2  NAG  0.020
 6LU  plan-2  CAF  0.020
 6LU  plan-2  CAE  0.020
 6LU  plan-2  CAD  0.020
 6LU  plan-2  CAC  0.020
 6LU  plan-2  SAQ  0.020
 6LU  plan-2  CAB  0.020
 6LU  plan-2  CAA  0.020
 6LU  plan-2  H12  0.020
 6LU  plan-2  H13  0.020
 6LU  plan-2  H16  0.020
 6LU  plan-2  H17  0.020
 6LU  plan-3  CAJ  0.020
 6LU  plan-3  NAI  0.020
 6LU  plan-3  CAH  0.020
 6LU  plan-3  OAP  0.020
 6LU  plan-3  NAG  0.020
 6LU  plan-3  CAF  0.020
 6LU  plan-3  H10  0.020
 6LU  plan-3  H11  0.020

