# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:56:18 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cc(cc(c1N)c2ccc(cc2)[S](N)(=O)=O)c3ccccc3
#
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
 5TL  5TL  2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide  ligand  43  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5TL
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
 5TL  O4   O  OS    0  -0.657  -5.9320   0.8518  -1.1643
 5TL  S    S  S     0   1.365  -5.4092   0.8731   0.1912
 5TL  O2   O  OS    0  -0.657  -5.5686   2.0592   1.0153
 5TL  N1   N  NC2   0  -0.880  -6.1501  -0.3523   0.9953
 5TL  CAU  C  CR6   0  -0.219  -3.6797   0.4893   0.1119
 5TL  CAN  C  CR16  0  -0.214  -3.1907  -0.2416  -0.9628
 5TL  CAM  C  CR16  0  -0.282  -1.8459  -0.5674  -1.0032
 5TL  CAT  C  CR16  0  -0.216  -2.8387   0.9042   1.1346
 5TL  CAS  C  CR16  0  -0.278  -1.4953   0.5697   1.0819
 5TL  CAR  C  CR6   0   0.295   0.9204  -1.8245  -0.1043
 5TL  CAQ  C  CR6   0  -0.091   2.3209  -2.0435  -0.1167
 5TL  CAV  C  C     0   0.510   2.8723  -3.4271  -0.1215
 5TL  OAO  O  O     0  -0.501   2.2297  -4.3895  -0.5374
 5TL  NAW  N  NH2   0  -0.808   4.1213  -3.5750   0.3522
 5TL  CAP  C  CR16  0  -0.382   3.1896  -0.9529  -0.1286
 5TL  CAL  C  CR6   0   0.041  -0.9805  -0.1704   0.0180
 5TL  CAJ  C  CR6   0   0.021   0.4659  -0.4828  -0.0386
 5TL  CAI  C  CR16  0  -0.362   1.3691   0.5622  -0.0171
 5TL  CAH  C  CR6   0   0.114   2.7492   0.3601  -0.0797
 5TL  CAG  C  CR6   0   0.091   3.6925   1.4934  -0.1008
 5TL  CAD  C  CR16  0  -0.318   4.9280   1.4124   0.5459
 5TL  CAC  C  CR16  0  -0.239   5.8161   2.4777   0.5221
 5TL  CAF  C  CR16  0  -0.319   3.3736   2.6788  -0.7677
 5TL  CAE  C  CR16  0  -0.239   4.2584   3.7470  -0.7866
 5TL  CAB  C  CR16  0  -0.271   5.4852   3.6514  -0.1429
 5TL  H1   H  HNC2  0   0.418  -6.1007  -1.2465   0.5200
 5TL  H2   H  HNC2  0   0.418  -5.8708  -0.4348   1.9666
 5TL  H3   H  HCR6  0   0.286  -3.8392  -0.5505  -1.7713
 5TL  H4   H  HCR6  0   0.277  -1.4652  -1.1203  -1.8521
 5TL  H5   H  HCR6  0   0.285  -3.2142   1.4799   1.9698
 5TL  H6   H  HCR6  0   0.270  -0.8409   0.8866   1.8837
 5TL  H7   H  HNH2  0   0.394  -0.9191  -2.6854   0.1624
 5TL  H8   H  HNH2  0   0.404   0.3666  -3.7849  -0.1291
 5TL  H9   H  HNH2  0   0.409   4.5895  -2.8577   0.8769
 5TL  H10  H  HNH2  0   0.405   4.5141  -4.5009   0.4058
 5TL  H11  H  HCR6  0   0.258   4.2540  -1.1315  -0.2204
 5TL  H12  H  HCR6  0   0.260   0.9799   1.5723   0.0415
 5TL  H13  H  HCR6  0   0.250   5.1939   0.5159   1.0929
 5TL  H14  H  HCR6  0   0.256   6.7655   2.3939   1.0354
 5TL  H15  H  HCR6  0   0.252   2.4313   2.7620  -1.2955
 5TL  H16  H  HCR6  0   0.256   3.9909   4.6531  -1.3152
 5TL  H17  H  HCR6  0   0.256   6.1768   4.4835  -0.1577
 5TL  NAY  N  NH2   0  -0.860   0.0261  -2.8387  -0.1410

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
 5TL  OAO  CAV  double    1.230  0.020  1.230
 5TL  NAW  CAV  single    1.344  0.020  1.344
 5TL  CAV  CAQ  single    1.489  0.020  1.489
 5TL  NAY  CAR  single    1.353  0.020  1.353
 5TL  CAQ  CAR  aromatic  1.418  0.020  1.418
 5TL  CAQ  CAP  aromatic  1.394  0.020  1.394
 5TL  CAS  CAT  aromatic  1.385  0.020  1.385
 5TL  CAS  CAL  aromatic  1.395  0.020  1.395
 5TL  CAR  CAJ  aromatic  1.418  0.020  1.418
 5TL  CAT  CAU  aromatic  1.388  0.020  1.388
 5TL  CAP  CAH  aromatic  1.386  0.020  1.386
 5TL  N1   S    single    1.642  0.020  1.642
 5TL  O2   S    double    1.453  0.020  1.453
 5TL  CAL  CAJ  single    1.481  0.020  1.481
 5TL  CAL  CAM  aromatic  1.396  0.020  1.396
 5TL  CAJ  CAI  aromatic  1.381  0.020  1.381
 5TL  CAU  S    single    1.773  0.020  1.773
 5TL  CAU  CAN  aromatic  1.389  0.020  1.389
 5TL  S    O4   double    1.453  0.020  1.453
 5TL  CAH  CAI  aromatic  1.396  0.020  1.396
 5TL  CAH  CAG  single    1.475  0.020  1.475
 5TL  CAM  CAN  aromatic  1.384  0.020  1.384
 5TL  CAF  CAG  aromatic  1.397  0.020  1.397
 5TL  CAF  CAE  aromatic  1.387  0.020  1.387
 5TL  CAG  CAD  aromatic  1.397  0.020  1.397
 5TL  CAE  CAB  aromatic  1.389  0.020  1.389
 5TL  CAD  CAC  aromatic  1.387  0.020  1.387
 5TL  CAB  CAC  aromatic  1.389  0.020  1.389
 5TL  N1   H1   single    0.890  0.020  1.040
 5TL  N1   H2   single    0.890  0.020  1.040
 5TL  CAN  H3   single    0.930  0.020  1.080
 5TL  CAM  H4   single    0.930  0.020  1.080
 5TL  CAT  H5   single    0.930  0.020  1.080
 5TL  CAS  H6   single    0.930  0.020  1.080
 5TL  NAY  H7   single    0.890  0.020  1.040
 5TL  NAY  H8   single    0.890  0.020  1.040
 5TL  NAW  H9   single    0.860  0.020  1.020
 5TL  NAW  H10  single    0.860  0.020  1.020
 5TL  CAP  H11  single    0.930  0.020  1.080
 5TL  CAI  H12  single    0.930  0.020  1.080
 5TL  CAD  H13  single    0.930  0.020  1.080
 5TL  CAC  H14  single    0.930  0.020  1.080
 5TL  CAF  H15  single    0.930  0.020  1.080
 5TL  CAE  H16  single    0.930  0.020  1.080
 5TL  CAB  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
 5TL  CAU  S    N1   107.48  3.000
 5TL  CAU  S    O2   108.00  3.000
 5TL  N1   S    O2   106.37  3.000
 5TL  CAU  S    O4   107.81  3.000
 5TL  O2   S    O4   120.11  3.000
 5TL  N1   S    O4   106.47  3.000
 5TL  H2   N1   H1   111.34  3.000
 5TL  H2   N1   S    113.92  3.000
 5TL  H1   N1   S    113.99  3.000
 5TL  CAT  CAU  CAN  120.96  3.000
 5TL  CAN  CAU  S    119.47  3.000
 5TL  CAT  CAU  S    119.56  3.000
 5TL  H3   CAN  CAM  119.57  3.000
 5TL  H3   CAN  CAU  121.18  3.000
 5TL  CAM  CAN  CAU  119.25  3.000
 5TL  H4   CAM  CAL  120.06  3.000
 5TL  H4   CAM  CAN  119.01  3.000
 5TL  CAL  CAM  CAN  120.92  3.000
 5TL  H5   CAT  CAS  119.63  3.000
 5TL  H5   CAT  CAU  121.19  3.000
 5TL  CAS  CAT  CAU  119.18  3.000
 5TL  H6   CAS  CAL  119.83  3.000
 5TL  H6   CAS  CAT  119.17  3.000
 5TL  CAL  CAS  CAT  121.00  3.000
 5TL  CAJ  CAR  CAQ  117.59  3.000
 5TL  CAJ  CAR  NAY  119.91  3.000
 5TL  CAQ  CAR  NAY  122.49  3.000
 5TL  CAP  CAQ  CAV  119.73  3.000
 5TL  CAP  CAQ  CAR  119.65  3.000
 5TL  CAV  CAQ  CAR  120.61  3.000
 5TL  NAW  CAV  OAO  121.25  3.000
 5TL  NAW  CAV  CAQ  116.43  3.000
 5TL  OAO  CAV  CAQ  122.32  3.000
 5TL  H10  NAW  H9   116.54  3.000
 5TL  H10  NAW  CAV  118.84  3.000
 5TL  H9   NAW  CAV  122.59  3.000
 5TL  H11  CAP  CAH  118.13  3.000
 5TL  H11  CAP  CAQ  118.94  3.000
 5TL  CAH  CAP  CAQ  122.88  3.000
 5TL  CAJ  CAL  CAS  120.11  3.000
 5TL  CAJ  CAL  CAM  121.16  3.000
 5TL  CAS  CAL  CAM  118.69  3.000
 5TL  CAI  CAJ  CAL  118.58  3.000
 5TL  CAI  CAJ  CAR  120.46  3.000
 5TL  CAL  CAJ  CAR  120.96  3.000
 5TL  H12  CAI  CAH  119.48  3.000
 5TL  H12  CAI  CAJ  118.10  3.000
 5TL  CAH  CAI  CAJ  122.42  3.000
 5TL  CAG  CAH  CAI  121.45  3.000
 5TL  CAG  CAH  CAP  121.63  3.000
 5TL  CAI  CAH  CAP  116.92  3.000
 5TL  CAF  CAG  CAD  118.17  3.000
 5TL  CAD  CAG  CAH  120.97  3.000
 5TL  CAF  CAG  CAH  120.86  3.000
 5TL  H13  CAD  CAC  119.15  3.000
 5TL  H13  CAD  CAG  119.92  3.000
 5TL  CAC  CAD  CAG  120.92  3.000
 5TL  H14  CAC  CAB  120.09  3.000
 5TL  H14  CAC  CAD  119.60  3.000
 5TL  CAB  CAC  CAD  120.31  3.000
 5TL  H15  CAF  CAE  119.28  3.000
 5TL  H15  CAF  CAG  119.76  3.000
 5TL  CAE  CAF  CAG  120.95  3.000
 5TL  H16  CAE  CAB  120.15  3.000
 5TL  H16  CAE  CAF  119.57  3.000
 5TL  CAB  CAE  CAF  120.27  3.000
 5TL  H17  CAB  CAE  120.35  3.000
 5TL  H17  CAB  CAC  120.27  3.000
 5TL  CAE  CAB  CAC  119.37  3.000
 5TL  H8   NAY  H7   117.31  3.000
 5TL  H8   NAY  CAR  118.76  3.000
 5TL  H7   NAY  CAR  119.96  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
 5TL  CONST_01  CAL  CAS  CAT  CAU    0.00   0.0  0
 5TL  CONST_02  CAL  CAM  CAN  CAU    0.00   0.0  0
 5TL  CONST_03  CAS  CAT  CAU  CAN    0.00   0.0  0
 5TL  CONST_04  CAS  CAL  CAM  CAN    0.00   0.0  0
 5TL  CONST_05  CAJ  CAL  CAM  CAN  180.00   0.0  0
 5TL  CONST_06  CAT  CAS  CAL  CAM    0.00   0.0  0
 5TL  CONST_09  CAT  CAU  CAN  CAM    0.00   0.0  0
 5TL  CONST_10  CAJ  CAL  CAS  CAT  180.00   0.0  0
 5TL  CONST_13  CAH  CAP  CAQ  CAR    0.00   0.0  0
 5TL  CONST_14  CAH  CAI  CAJ  CAR    0.00   0.0  0
 5TL  CONST_15  CAL  CAJ  CAR  CAQ  180.00   0.0  0
 5TL  CONST_16  CAI  CAJ  CAR  CAQ    0.00   0.0  0
 5TL  CONST_17  CAI  CAH  CAP  CAQ    0.00   0.0  0
 5TL  CONST_18  CAG  CAH  CAP  CAQ  180.00   0.0  0
 5TL  CONST_19  CAJ  CAR  CAQ  CAP    0.00   0.0  0
 5TL  CONST_20  CAJ  CAI  CAH  CAP    0.00   0.0  0
 5TL  CONST_23  CAH  CAI  CAJ  CAL  180.00   0.0  0
 5TL  CONST_24  CAG  CAH  CAI  CAJ  180.00   0.0  0
 5TL  CONST_27  CAE  CAF  CAG  CAH  180.00   0.0  0
 5TL  CONST_28  CAC  CAD  CAG  CAH  180.00   0.0  0
 5TL  CONST_29  CAB  CAE  CAF  CAG    0.00   0.0  0
 5TL  CONST_30  CAB  CAC  CAD  CAG    0.00   0.0  0
 5TL  CONST_31  CAE  CAF  CAG  CAD    0.00   0.0  0
 5TL  CONST_32  CAE  CAB  CAC  CAD    0.00   0.0  0
 5TL  CONST_33  CAF  CAG  CAD  CAC    0.00   0.0  0
 5TL  CONST_34  CAF  CAE  CAB  CAC    0.00   0.0  0
 5TL  CONST_35  CAS  CAT  CAU  S    180.00   0.0  0
 5TL  CONST_36  CAM  CAN  CAU  S    180.00   0.0  0
 5TL  CONST_37  CAP  CAQ  CAR  NAY  180.00   0.0  0
 5TL  CONST_38  CAL  CAJ  CAR  NAY    0.00   0.0  0
 5TL  CONST_39  CAI  CAJ  CAR  NAY  180.00   0.0  0
 5TL  CONST_40  CAJ  CAR  CAQ  CAV  180.00   0.0  0
 5TL  CONST_41  CAH  CAP  CAQ  CAV  180.00   0.0  0
 5TL  CONST_42  H6   CAS  CAT  CAU  180.00   0.0  0
 5TL  CONST_43  H4   CAM  CAN  CAU  180.00   0.0  0
 5TL  CONST_44  H5   CAT  CAU  CAN  180.00   0.0  0
 5TL  CONST_45  H3   CAN  CAU  CAT  180.00   0.0  0
 5TL  CONST_46  H11  CAP  CAQ  CAR  180.00   0.0  0
 5TL  CONST_47  H12  CAI  CAJ  CAR  180.00   0.0  0
 5TL  CONST_48  H15  CAF  CAG  CAH    0.00   0.0  0
 5TL  CONST_49  H13  CAD  CAG  CAH    0.00   0.0  0
 5TL  CONST_50  H16  CAE  CAF  CAG  180.00   0.0  0
 5TL  CONST_51  H14  CAC  CAD  CAG  180.00   0.0  0
 5TL  CONST_52  H17  CAB  CAC  CAD  180.00   0.0  0
 5TL  CONST_54  H8   NAY  CAR  CAQ    0.00   0.0  0
 5TL  CONST_55  H9   NAW  CAV  CAQ    0.00   0.0  0
 5TL  CONST_56  H10  NAW  CAV  CAQ  180.00   0.0  0
 5TL  Var_01    CAT  CAU  S    O4   156.44  30.0  3
 5TL  Var_02    OAO  CAV  CAQ  CAR   23.94  30.0  2
 5TL  Var_03    H1   N1   S    CAU  -64.04  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
 5TL  plan-1  S    0.020
 5TL  plan-1  CAU  0.020
 5TL  plan-1  CAN  0.020
 5TL  plan-1  CAM  0.020
 5TL  plan-1  CAT  0.020
 5TL  plan-1  CAS  0.020
 5TL  plan-1  CAL  0.020
 5TL  plan-1  CAJ  0.020
 5TL  plan-1  H3   0.020
 5TL  plan-1  H4   0.020
 5TL  plan-1  H5   0.020
 5TL  plan-1  H6   0.020
 5TL  plan-2  CAR  0.020
 5TL  plan-2  CAQ  0.020
 5TL  plan-2  CAV  0.020
 5TL  plan-2  CAP  0.020
 5TL  plan-2  CAL  0.020
 5TL  plan-2  CAJ  0.020
 5TL  plan-2  CAI  0.020
 5TL  plan-2  CAH  0.020
 5TL  plan-2  CAG  0.020
 5TL  plan-2  H11  0.020
 5TL  plan-2  H12  0.020
 5TL  plan-2  NAY  0.020
 5TL  plan-3  CAH  0.020
 5TL  plan-3  CAG  0.020
 5TL  plan-3  CAD  0.020
 5TL  plan-3  CAC  0.020
 5TL  plan-3  CAF  0.020
 5TL  plan-3  CAE  0.020
 5TL  plan-3  CAB  0.020
 5TL  plan-3  H13  0.020
 5TL  plan-3  H14  0.020
 5TL  plan-3  H15  0.020
 5TL  plan-3  H16  0.020
 5TL  plan-3  H17  0.020
 5TL  plan-4  CAQ  0.020
 5TL  plan-4  CAV  0.020
 5TL  plan-4  OAO  0.020
 5TL  plan-4  NAW  0.020
 5TL  plan-4  H9   0.020
 5TL  plan-4  H10  0.020
 5TL  plan-5  CAR  0.020
 5TL  plan-5  H7   0.020
 5TL  plan-5  H8   0.020
 5TL  plan-5  NAY  0.020

