# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:10:25 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3
#
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
 EWT  EWT  2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide  ligand  33  22  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EWT
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
 EWT  CAG  C   CR16  0  -0.299  -3.1771  -1.1061  -0.2222
 EWT  CAD  C   CR56  0  -0.223  -4.2932  -0.3015  -0.3194
 EWT  SAC  S   S2    0   0.177  -5.9406  -0.7670  -0.6331
 EWT  CAB  C   CR5   0   0.297  -6.3869   0.9363  -0.5453
 EWT  NAA  N   NH2   0  -0.817  -7.6653   1.2898  -0.6918
 EWT  NAF  N   N     0  -0.461  -5.4167   1.7638  -0.3066
 EWT  CAE  C   CR56  0   0.358  -4.2312   1.0972  -0.1732
 EWT  CAJ  C   CR16  0  -0.312  -2.9924   1.6828   0.0823
 EWT  CAI  C   CR16  0  -0.293  -1.8719   0.8813   0.1958
 EWT  CAH  C   CR6   0  -0.065  -1.9479  -0.5101   0.0541
 EWT  CAR  C   C     0   0.543  -0.7555  -1.4014   0.1441
 EWT  OAU  O   O     0  -0.485  -0.7498  -2.5061  -0.3831
 EWT  NAS  N   NH1   0  -0.656   0.2936  -0.9197   0.8401
 EWT  CAT  C   CH2   0  -0.347   1.5414  -1.6201   0.9954
 EWT  CAK  C   CR6   0   0.109   2.6728  -1.0188   0.1955
 EWT  CAP  C   CR16  0  -0.267   3.9701  -1.1012   0.6845
 EWT  CAO  C   CR6   0   0.022   5.0353  -0.5984  -0.0466
 EWT  CL1  CL  CL    0  -0.098   6.6299  -0.7145   0.5961
 EWT  CAN  C   CR6   0  -0.021   4.8133  -0.0001  -1.2812
 EWT  CL2  CL  CL    0  -0.099   6.1224   0.6379  -2.2008
 EWT  CAM  C   CR16  0  -0.197   3.5200   0.0897  -1.7727
 EWT  CAL  C   CR16  0  -0.298   2.4596  -0.4151  -1.0389
 EWT  H1   H   HCR6  0   0.274  -3.2514  -2.1781  -0.3457
 EWT  H2   H   HNH2  0   0.419  -8.3549   0.6425  -1.0315
 EWT  H3   H   HNH2  0   0.414  -7.8882   2.2696  -0.7561
 EWT  H4   H   HCR6  0   0.266  -2.9122   2.7571   0.1812
 EWT  H5   H   HCR6  0   0.257  -0.9205   1.3667   0.3729
 EWT  H6   H   HNH1  0   0.412   0.1997  -0.0503   1.3384
 EWT  H7   H   HCH2  0   0.275   1.8103  -1.6390   2.0527
 EWT  H8   H   HCH2  0   0.279   1.3942  -2.6567   0.6913
 EWT  H9   H   HCR6  0   0.283   4.1613  -1.5570   1.6479
 EWT  H10  H   HCR6  0   0.289   3.3423   0.5565  -2.7319
 EWT  H11  H   HCR6  0   0.266   1.4601  -0.3230  -1.4423

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
 EWT  OAU  CAR  double    1.224  0.020  1.224
 EWT  SAC  CAD  aromatic  1.740  0.020  1.740
 EWT  SAC  CAB  aromatic  1.763  0.020  1.763
 EWT  CAG  CAD  aromatic  1.379  0.020  1.379
 EWT  CAG  CAH  aromatic  1.394  0.020  1.394
 EWT  CAD  CAE  aromatic  1.408  0.020  1.408
 EWT  CAR  CAH  single    1.491  0.020  1.491
 EWT  CAR  NAS  single    1.348  0.020  1.348
 EWT  CAB  NAA  single    1.334  0.020  1.334
 EWT  CAB  NAF  aromatic  1.297  0.020  1.297
 EWT  CAH  CAI  aromatic  1.401  0.020  1.401
 EWT  CAE  NAF  aromatic  1.367  0.020  1.367
 EWT  CAE  CAJ  aromatic  1.394  0.020  1.394
 EWT  CAI  CAJ  aromatic  1.382  0.020  1.382
 EWT  NAS  CAT  single    1.439  0.020  1.439
 EWT  CAT  CAK  single    1.510  0.020  1.510
 EWT  CAK  CAP  aromatic  1.389  0.020  1.389
 EWT  CAK  CAL  aromatic  1.391  0.020  1.391
 EWT  CAP  CAO  aromatic  1.386  0.020  1.386
 EWT  CAL  CAM  aromatic  1.385  0.020  1.385
 EWT  CAO  CL1  single    1.723  0.020  1.723
 EWT  CAO  CAN  aromatic  1.390  0.020  1.390
 EWT  CAM  CAN  aromatic  1.386  0.020  1.386
 EWT  CAN  CL2  single    1.722  0.020  1.722
 EWT  CAG  H1   single    0.930  0.020  1.080
 EWT  NAA  H2   single    0.890  0.020  1.040
 EWT  NAA  H3   single    0.890  0.020  1.040
 EWT  CAJ  H4   single    0.930  0.020  1.080
 EWT  CAI  H5   single    0.930  0.020  1.080
 EWT  NAS  H6   single    0.860  0.020  1.020
 EWT  CAT  H7   single    0.970  0.020  1.090
 EWT  CAT  H8   single    0.970  0.020  1.090
 EWT  CAP  H9   single    0.930  0.020  1.080
 EWT  CAM  H10  single    0.930  0.020  1.080
 EWT  CAL  H11  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
 EWT  H1   CAG  CAH  120.46  3.000
 EWT  H1   CAG  CAD  120.96  3.000
 EWT  CAH  CAG  CAD  118.57  3.000
 EWT  CAE  CAD  SAC  109.04  3.000
 EWT  CAE  CAD  CAG  122.45  3.000
 EWT  SAC  CAD  CAG  128.51  3.000
 EWT  CAB  SAC  CAD   88.41  3.000
 EWT  NAF  CAB  NAA  124.58  3.000
 EWT  NAF  CAB  SAC  115.86  3.000
 EWT  NAA  CAB  SAC  119.54  3.000
 EWT  H3   NAA  H2   116.95  3.000
 EWT  H3   NAA  CAB  118.49  3.000
 EWT  H2   NAA  CAB  121.59  3.000
 EWT  CAE  NAF  CAB  110.83  3.000
 EWT  CAJ  CAE  NAF  125.73  3.000
 EWT  CAJ  CAE  CAD  118.40  3.000
 EWT  NAF  CAE  CAD  115.86  3.000
 EWT  H4   CAJ  CAI  120.54  3.000
 EWT  H4   CAJ  CAE  119.99  3.000
 EWT  CAI  CAJ  CAE  119.46  3.000
 EWT  H5   CAI  CAH  120.64  3.000
 EWT  H5   CAI  CAJ  117.76  3.000
 EWT  CAH  CAI  CAJ  121.58  3.000
 EWT  CAR  CAH  CAI  122.97  3.000
 EWT  CAI  CAH  CAG  119.52  3.000
 EWT  CAR  CAH  CAG  117.49  3.000
 EWT  NAS  CAR  OAU  122.77  3.000
 EWT  NAS  CAR  CAH  116.09  3.000
 EWT  OAU  CAR  CAH  121.13  3.000
 EWT  H6   NAS  CAT  116.60  3.000
 EWT  H6   NAS  CAR  119.46  3.000
 EWT  CAT  NAS  CAR  123.81  3.000
 EWT  H8   CAT  H7   106.68  3.000
 EWT  H8   CAT  CAK  109.39  3.000
 EWT  H7   CAT  CAK  109.60  3.000
 EWT  H8   CAT  NAS  108.40  3.000
 EWT  H7   CAT  NAS  109.06  3.000
 EWT  CAK  CAT  NAS  113.48  3.000
 EWT  CAL  CAK  CAP  118.78  3.000
 EWT  CAL  CAK  CAT  121.88  3.000
 EWT  CAP  CAK  CAT  119.32  3.000
 EWT  H9   CAP  CAO  119.09  3.000
 EWT  H9   CAP  CAK  120.21  3.000
 EWT  CAO  CAP  CAK  120.70  3.000
 EWT  CAN  CAO  CL1  120.54  3.000
 EWT  CAN  CAO  CAP  120.12  3.000
 EWT  CL1  CAO  CAP  119.34  3.000
 EWT  CAM  CAN  CL2  119.71  3.000
 EWT  CL2  CAN  CAO  120.82  3.000
 EWT  CAM  CAN  CAO  119.46  3.000
 EWT  H10  CAM  CAL  120.10  3.000
 EWT  H10  CAM  CAN  119.71  3.000
 EWT  CAL  CAM  CAN  120.18  3.000
 EWT  H11  CAL  CAM  118.61  3.000
 EWT  H11  CAL  CAK  120.64  3.000
 EWT  CAM  CAL  CAK  120.75  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
 EWT  CONST_01  CAB  SAC  CAD  CAG  180.00   0.0  0
 EWT  CONST_02  NAF  CAE  CAD  CAG  180.00   0.0  0
 EWT  CONST_03  CAJ  CAE  CAD  CAG    0.00   0.0  0
 EWT  CONST_04  CAJ  CAI  CAH  CAG    0.00   0.0  0
 EWT  CONST_05  NAF  CAB  SAC  CAD    0.00   0.0  0
 EWT  CONST_06  CAI  CAH  CAG  CAD    0.00   0.0  0
 EWT  CONST_07  CAB  NAF  CAE  CAD    0.00   0.0  0
 EWT  CONST_08  CAI  CAJ  CAE  CAD    0.00   0.0  0
 EWT  CONST_09  CAH  CAG  CAD  SAC  180.00   0.0  0
 EWT  CONST_10  NAF  CAE  CAD  SAC    0.00   0.0  0
 EWT  CONST_11  CAJ  CAE  CAD  SAC  180.00   0.0  0
 EWT  CONST_12  CAE  NAF  CAB  SAC    0.00   0.0  0
 EWT  CONST_13  CAE  CAD  SAC  CAB    0.00   0.0  0
 EWT  CONST_14  CAJ  CAE  NAF  CAB  180.00   0.0  0
 EWT  CONST_15  CAI  CAJ  CAE  NAF  180.00   0.0  0
 EWT  CONST_16  CAH  CAG  CAD  CAE    0.00   0.0  0
 EWT  CONST_17  CAH  CAI  CAJ  CAE    0.00   0.0  0
 EWT  CONST_18  CAN  CAO  CAP  CAK    0.00   0.0  0
 EWT  CONST_19  CAN  CAM  CAL  CAK    0.00   0.0  0
 EWT  CONST_20  CAM  CAL  CAK  CAP    0.00   0.0  0
 EWT  CONST_21  CAM  CAN  CAO  CAP    0.00   0.0  0
 EWT  CONST_22  CAL  CAK  CAP  CAO    0.00   0.0  0
 EWT  CONST_23  CAL  CAM  CAN  CAO    0.00   0.0  0
 EWT  CONST_24  NAA  CAB  SAC  CAD  180.00   0.0  0
 EWT  CONST_25  CAR  CAH  CAG  CAD  180.00   0.0  0
 EWT  CONST_26  CAE  NAF  CAB  NAA  180.00   0.0  0
 EWT  CONST_27  CAR  CAH  CAI  CAJ  180.00   0.0  0
 EWT  CONST_28  CAO  CAP  CAK  CAT  180.00   0.0  0
 EWT  CONST_29  CAM  CAL  CAK  CAT  180.00   0.0  0
 EWT  CONST_30  CL1  CAO  CAP  CAK  180.00   0.0  0
 EWT  CONST_31  CL2  CAN  CAO  CAP  180.00   0.0  0
 EWT  CONST_32  CAM  CAN  CAO  CL1  180.00   0.0  0
 EWT  CONST_33  CAL  CAM  CAN  CL2  180.00   0.0  0
 EWT  CONST_34  H5   CAI  CAH  CAG  180.00   0.0  0
 EWT  CONST_35  H4   CAJ  CAE  CAD  180.00   0.0  0
 EWT  CONST_36  H1   CAG  CAD  SAC    0.00   0.0  0
 EWT  CONST_37  H10  CAM  CAL  CAK  180.00   0.0  0
 EWT  CONST_38  H11  CAL  CAK  CAP  180.00   0.0  0
 EWT  CONST_39  H9   CAP  CAO  CAN  180.00   0.0  0
 EWT  CONST_40  H2   NAA  CAB  SAC    0.00   0.0  0
 EWT  CONST_41  H3   NAA  CAB  SAC  180.00   0.0  0
 EWT  CONST_42  CAT  NAS  CAR  CAH  180.00   0.0  0
 EWT  CONST_43  H6   NAS  CAR  CAH    0.00   0.0  0
 EWT  CONST_44  CAT  NAS  CAR  OAU    0.00   0.0  0
 EWT  Var_01    OAU  CAR  CAH  CAG   21.63  30.0  2
 EWT  Var_02    CAP  CAK  CAT  NAS  148.45  30.0  2
 EWT  Var_03    CAK  CAT  NAS  CAR  107.57  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
 EWT  plan-1  CAT  0.020
 EWT  plan-1  CAK  0.020
 EWT  plan-1  CAP  0.020
 EWT  plan-1  CAO  0.020
 EWT  plan-1  CL1  0.020
 EWT  plan-1  CAN  0.020
 EWT  plan-1  CL2  0.020
 EWT  plan-1  CAM  0.020
 EWT  plan-1  CAL  0.020
 EWT  plan-1  H9   0.020
 EWT  plan-1  H10  0.020
 EWT  plan-1  H11  0.020
 EWT  plan-2  CAG  0.020
 EWT  plan-2  CAD  0.020
 EWT  plan-2  SAC  0.020
 EWT  plan-2  CAB  0.020
 EWT  plan-2  NAA  0.020
 EWT  plan-2  NAF  0.020
 EWT  plan-2  CAE  0.020
 EWT  plan-2  CAJ  0.020
 EWT  plan-2  CAI  0.020
 EWT  plan-2  CAH  0.020
 EWT  plan-2  CAR  0.020
 EWT  plan-2  H1   0.020
 EWT  plan-2  H4   0.020
 EWT  plan-2  H5   0.020
 EWT  plan-3  CAH  0.020
 EWT  plan-3  CAR  0.020
 EWT  plan-3  OAU  0.020
 EWT  plan-3  NAS  0.020
 EWT  plan-3  CAT  0.020
 EWT  plan-3  H6   0.020
 EWT  plan-4  CAB  0.020
 EWT  plan-4  NAA  0.020
 EWT  plan-4  H2   0.020
 EWT  plan-4  H3   0.020

