# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 20:17:55 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
#
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
 1A3  1A3  N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide  ligand  37  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1A3
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
 1A3  CAH  C  CR16  0  -0.279  -4.4051   1.5996   0.9093
 1A3  CAE  C  CR16  0  -0.241  -5.5980   2.1568   0.4721
 1A3  CAD  C  CR16  0  -0.259  -5.8527   2.2760  -0.8881
 1A3  CAF  C  CR16  0  -0.242  -4.9097   1.8383  -1.8091
 1A3  CAI  C  CR16  0  -0.280  -3.7168   1.2811  -1.3721
 1A3  CAR  C  CR6   0   0.116  -3.4540   1.1652  -0.0100
 1A3  CAN  C  CH2   0  -0.710  -2.1745   0.5501   0.4630
 1A3  SAW  S  S     0   1.337  -2.4010  -1.2258   0.6621
 1A3  OAB  O  OS    0  -0.654  -3.3046  -1.4565   1.7750
 1A3  OAC  O  OS    0  -0.644  -2.6981  -1.7922  -0.6410
 1A3  NAO  N  NC1   0  -0.818  -0.9251  -1.8227   1.1462
 1A3  CAS  C  CR6   0   0.311   0.1861  -1.7668   0.2683
 1A3  CAM  C  CR16  0  -0.357   1.2281  -0.8885   0.5308
 1A3  CAJ  C  CR16  0  -0.260   0.2547  -2.6280  -0.8226
 1A3  CAG  C  CR16  0  -0.241   1.3660  -2.5875  -1.6491
 1A3  CAK  C  CR16  0  -0.303   2.4115  -1.7135  -1.3921
 1A3  CAT  C  CR6   0   0.084   2.3509  -0.8562  -0.2941
 1A3  CAU  C  CR5   0   0.493   3.4271   0.0940  -0.0110
 1A3  CAL  C  CR15  0  -0.602   3.3068   1.3011   0.5687
 1A3  SAQ  S  S2    0   0.118   4.8363   2.1131   0.6810
 1A3  CAV  C  CR5   0   0.357   5.6710   0.7514  -0.0964
 1A3  OAA  O  O     0  -0.446   6.8589   0.6924  -0.3174
 1A3  NAP  N  NR15  0  -0.691   4.7309  -0.1902  -0.3753
 1A3  H1   H  HCR6  0   0.259  -4.2066   1.5132   1.9705
 1A3  H2   H  HCR6  0   0.261  -6.3290   2.4978   1.1936
 1A3  H3   H  HCR6  0   0.262  -6.7819   2.7128  -1.2298
 1A3  H4   H  HCR6  0   0.261  -5.1039   1.9311  -2.8696
 1A3  H5   H  HCR6  0   0.258  -2.9819   0.9460  -2.0936
 1A3  H6   H  HCH2  0   0.323  -1.3617   0.6901  -0.2520
 1A3  H7   H  HCH2  0   0.328  -1.8591   0.9359   1.4336
 1A3  H8   H  HNC1  0   0.426  -0.7209  -1.5760   2.1096
 1A3  H9   H  HCR6  0   0.276   1.1724  -0.2406   1.3977
 1A3  H10  H  HCR6  0   0.275  -0.5396  -3.3361  -1.0097
 1A3  H11  H  HCR6  0   0.272   1.4229  -3.2521  -2.5004
 1A3  H12  H  HCR6  0   0.267   3.2620  -1.6951  -2.0614
 1A3  H13  H  HCR5  0   0.310   2.3979   1.7756   0.9012
 1A3  H14  H  HNR5  0   0.432   5.0135  -1.0757  -0.7720

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
 1A3  CAH  CAE  aromatic  1.387  0.020  1.387
 1A3  CAH  CAR  aromatic  1.392  0.020  1.392
 1A3  CAH  H1   single    0.930  0.020  1.080
 1A3  CAE  CAD  aromatic  1.389  0.020  1.389
 1A3  CAE  H2   single    0.930  0.020  1.080
 1A3  CAD  CAF  aromatic  1.389  0.020  1.389
 1A3  CAD  H3   single    0.930  0.020  1.080
 1A3  CAF  H4   single    0.930  0.020  1.080
 1A3  CAI  CAF  aromatic  1.387  0.020  1.387
 1A3  CAI  H5   single    0.930  0.020  1.080
 1A3  CAR  CAI  aromatic  1.392  0.020  1.392
 1A3  CAN  CAR  single    1.496  0.020  1.496
 1A3  CAN  H6   single    0.970  0.020  1.090
 1A3  CAN  H7   single    0.970  0.020  1.090
 1A3  SAW  CAN  single    1.801  0.020  1.801
 1A3  SAW  OAB  double    1.452  0.020  1.452
 1A3  SAW  OAC  double    1.452  0.020  1.452
 1A3  NAO  SAW  single    1.664  0.020  1.664
 1A3  NAO  H8   single    0.890  0.020  1.040
 1A3  CAS  NAO  single    1.417  0.020  1.417
 1A3  CAS  CAM  aromatic  1.388  0.020  1.388
 1A3  CAM  H9   single    0.930  0.020  1.080
 1A3  CAJ  CAS  aromatic  1.392  0.020  1.392
 1A3  CAJ  H10  single    0.930  0.020  1.080
 1A3  CAG  CAJ  aromatic  1.385  0.020  1.385
 1A3  CAG  CAK  aromatic  1.387  0.020  1.387
 1A3  CAG  H11  single    0.930  0.020  1.080
 1A3  CAK  CAT  aromatic  1.394  0.020  1.394
 1A3  CAK  H12  single    0.930  0.020  1.080
 1A3  CAT  CAM  aromatic  1.394  0.020  1.394
 1A3  CAT  CAU  single    1.463  0.020  1.463
 1A3  CAU  CAL  double    1.345  0.020  1.345
 1A3  CAL  SAQ  single    1.735  0.020  1.735
 1A3  CAL  H13  single    0.930  0.020  1.080
 1A3  CAV  SAQ  single    1.776  0.020  1.776
 1A3  OAA  CAV  double    1.210  0.020  1.210
 1A3  NAP  CAU  single    1.383  0.020  1.383
 1A3  NAP  CAV  single    1.359  0.020  1.359
 1A3  NAP  H14  single    0.860  0.020  1.020

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
 1A3  H1   CAH  CAR  119.79  3.000
 1A3  H1   CAH  CAE  119.90  3.000
 1A3  CAR  CAH  CAE  120.31  3.000
 1A3  H2   CAE  CAD  120.13  3.000
 1A3  H2   CAE  CAH  119.81  3.000
 1A3  CAD  CAE  CAH  120.05  3.000
 1A3  H3   CAD  CAF  120.05  3.000
 1A3  H3   CAD  CAE  120.09  3.000
 1A3  CAF  CAD  CAE  119.86  3.000
 1A3  H4   CAF  CAI  119.84  3.000
 1A3  CAI  CAF  CAD  120.10  3.000
 1A3  H4   CAF  CAD  120.07  3.000
 1A3  H5   CAI  CAR  119.87  3.000
 1A3  CAR  CAI  CAF  120.27  3.000
 1A3  H5   CAI  CAF  119.86  3.000
 1A3  CAN  CAR  CAI  120.32  3.000
 1A3  CAN  CAR  CAH  120.24  3.000
 1A3  CAI  CAR  CAH  119.42  3.000
 1A3  H7   CAN  H6   108.79  3.000
 1A3  H7   CAN  SAW  106.66  3.000
 1A3  H6   CAN  SAW  107.01  3.000
 1A3  SAW  CAN  CAR  109.43  3.000
 1A3  H7   CAN  CAR  112.52  3.000
 1A3  H6   CAN  CAR  112.14  3.000
 1A3  NAO  SAW  OAC  107.62  3.000
 1A3  NAO  SAW  OAB  105.78  3.000
 1A3  OAC  SAW  OAB  119.91  3.000
 1A3  NAO  SAW  CAN  105.92  3.000
 1A3  OAC  SAW  CAN  108.13  3.000
 1A3  OAB  SAW  CAN  108.64  3.000
 1A3  H8   NAO  CAS  114.86  3.000
 1A3  CAS  NAO  SAW  120.07  3.000
 1A3  H8   NAO  SAW  111.55  3.000
 1A3  CAJ  CAS  CAM  120.19  3.000
 1A3  CAJ  CAS  NAO  119.99  3.000
 1A3  CAM  CAS  NAO  119.77  3.000
 1A3  H9   CAM  CAT  120.07  3.000
 1A3  CAT  CAM  CAS  120.51  3.000
 1A3  H9   CAM  CAS  119.42  3.000
 1A3  H10  CAJ  CAG  120.37  3.000
 1A3  CAG  CAJ  CAS  119.28  3.000
 1A3  H10  CAJ  CAS  120.34  3.000
 1A3  H11  CAG  CAK  119.57  3.000
 1A3  H11  CAG  CAJ  119.59  3.000
 1A3  CAK  CAG  CAJ  120.84  3.000
 1A3  H12  CAK  CAT  120.71  3.000
 1A3  H12  CAK  CAG  119.24  3.000
 1A3  CAT  CAK  CAG  120.04  3.000
 1A3  CAU  CAT  CAK  121.30  3.000
 1A3  CAU  CAT  CAM  119.54  3.000
 1A3  CAK  CAT  CAM  119.14  3.000
 1A3  NAP  CAU  CAL  112.48  3.000
 1A3  NAP  CAU  CAT  120.59  3.000
 1A3  CAL  CAU  CAT  126.91  3.000
 1A3  H13  CAL  SAQ  121.15  3.000
 1A3  H13  CAL  CAU  127.13  3.000
 1A3  SAQ  CAL  CAU  111.66  3.000
 1A3  CAV  SAQ  CAL   91.56  3.000
 1A3  NAP  CAV  OAA  127.43  3.000
 1A3  NAP  CAV  SAQ  107.20  3.000
 1A3  OAA  CAV  SAQ  125.36  3.000
 1A3  H14  NAP  CAV  119.60  3.000
 1A3  H14  NAP  CAU  123.16  3.000
 1A3  CAV  NAP  CAU  117.10  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
 1A3  CONST_01  CAF  CAD  CAE  CAH    0.00   0.0  0
 1A3  CONST_02  CAF  CAI  CAR  CAH    0.00   0.0  0
 1A3  CONST_03  CAI  CAR  CAH  CAE    0.00   0.0  0
 1A3  CONST_04  CAI  CAF  CAD  CAE    0.00   0.0  0
 1A3  CONST_05  CAR  CAH  CAE  CAD    0.00   0.0  0
 1A3  CONST_06  CAR  CAI  CAF  CAD    0.00   0.0  0
 1A3  CONST_07  CAK  CAT  CAM  CAS    0.00   0.0  0
 1A3  CONST_08  CAK  CAG  CAJ  CAS    0.00   0.0  0
 1A3  CONST_09  CAG  CAJ  CAS  CAM    0.00   0.0  0
 1A3  CONST_10  CAG  CAK  CAT  CAM    0.00   0.0  0
 1A3  CONST_11  CAT  CAM  CAS  CAJ    0.00   0.0  0
 1A3  CONST_12  CAT  CAK  CAG  CAJ    0.00   0.0  0
 1A3  CONST_13  CAU  CAT  CAM  CAS  180.00   0.0  0
 1A3  CONST_14  CAU  CAT  CAK  CAG  180.00   0.0  0
 1A3  CONST_15  CAN  CAR  CAH  CAE  180.00   0.0  0
 1A3  CONST_16  CAN  CAR  CAI  CAF  180.00   0.0  0
 1A3  CONST_17  CAT  CAM  CAS  NAO  180.00   0.0  0
 1A3  CONST_18  CAG  CAJ  CAS  NAO  180.00   0.0  0
 1A3  CONST_19  H3   CAD  CAE  CAH  180.00   0.0  0
 1A3  CONST_20  H5   CAI  CAR  CAH  180.00   0.0  0
 1A3  CONST_21  H4   CAF  CAD  CAE  180.00   0.0  0
 1A3  CONST_22  H1   CAH  CAE  CAD  180.00   0.0  0
 1A3  CONST_23  H2   CAE  CAD  CAF  180.00   0.0  0
 1A3  CONST_24  H11  CAG  CAJ  CAS  180.00   0.0  0
 1A3  CONST_25  H10  CAJ  CAS  CAM  180.00   0.0  0
 1A3  CONST_26  H12  CAK  CAT  CAM  180.00   0.0  0
 1A3  CONST_27  H9   CAM  CAS  CAJ  180.00   0.0  0
 1A3  Var_01    CAL  CAU  CAT  CAM  -29.96  30.0  2
 1A3  Var_02    SAW  CAN  CAR  CAH   88.68  30.0  2
 1A3  Var_03    OAB  SAW  CAN  CAR  -68.26  30.0  1
 1A3  Var_04    CAS  NAO  SAW  CAN  -65.63  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
 1A3  plan-1  CAT  0.020
 1A3  plan-1  CAU  0.020
 1A3  plan-1  CAL  0.020
 1A3  plan-1  SAQ  0.020
 1A3  plan-1  CAV  0.020
 1A3  plan-1  OAA  0.020
 1A3  plan-1  NAP  0.020
 1A3  plan-1  H13  0.020
 1A3  plan-1  H14  0.020
 1A3  plan-2  CAH  0.020
 1A3  plan-2  CAE  0.020
 1A3  plan-2  CAD  0.020
 1A3  plan-2  CAF  0.020
 1A3  plan-2  CAI  0.020
 1A3  plan-2  CAR  0.020
 1A3  plan-2  CAN  0.020
 1A3  plan-2  H1   0.020
 1A3  plan-2  H2   0.020
 1A3  plan-2  H3   0.020
 1A3  plan-2  H4   0.020
 1A3  plan-2  H5   0.020
 1A3  plan-3  NAO  0.020
 1A3  plan-3  CAS  0.020
 1A3  plan-3  CAM  0.020
 1A3  plan-3  CAJ  0.020
 1A3  plan-3  CAG  0.020
 1A3  plan-3  CAK  0.020
 1A3  plan-3  CAT  0.020
 1A3  plan-3  CAU  0.020
 1A3  plan-3  H9   0.020
 1A3  plan-3  H10  0.020
 1A3  plan-3  H11  0.020
 1A3  plan-3  H12  0.020
 1A3  plan-4  SAW  0.020
 1A3  plan-4  NAO  0.020
 1A3  plan-4  CAS  0.020
 1A3  plan-4  H8   0.020

