# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:16:46 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2
#
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
 KTD  KTD  1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea  ligand  34  22  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KTD
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
 KTD  CAJ  C  CR16  0  -0.359   2.9767  -0.3966   0.1212
 KTD  CAV  C  CR56  0  -0.229   4.3676  -0.4325   0.1417
 KTD  SAP  S  S2    0   0.383   5.4449  -1.7585   0.2286
 KTD  N1   N  N     0  -0.319   6.8102  -0.7259   0.1899
 KTD  N2   N  N     0  -0.230   6.4980   0.4856   0.1194
 KTD  CAU  C  CR56  0   0.286   5.1520   0.7259   0.0889
 KTD  CAI  C  CR16  0  -0.257   4.5328   1.9777   0.0109
 KTD  CAH  C  CR16  0  -0.357   3.1659   2.0275  -0.0106
 KTD  CAS  C  CR6   0   0.401   2.3702   0.8528   0.0446
 KTD  N3   N  NH1   0  -0.794   1.0040   1.0607   0.0157
 KTD  CAR  C  C     0   0.769  -0.0064   0.1231   0.0514
 KTD  OAB  O  O     0  -0.513   0.1883  -1.0801   0.1256
 KTD  N    N  NH1   0  -0.705  -1.2407   0.6637  -0.0048
 KTD  CA   C  CH2   0  -0.349  -2.4125  -0.1585   0.0430
 KTD  C    C  C     0   0.335  -3.6569   0.7006  -0.0102
 KTD  O    O  O     0  -0.389  -3.5716   1.9076  -0.0846
 KTD  CAT  C  CR6   0  -0.006  -4.9722   0.0161   0.0335
 KTD  CAF  C  CR16  0  -0.256  -6.1339   0.7902  -0.0026
 KTD  CAD  C  CR16  0  -0.241  -7.3787   0.1865   0.0384
 KTD  CAC  C  CR16  0  -0.243  -7.4785  -1.1979   0.1163
 KTD  CAE  C  CR16  0  -0.237  -6.3292  -1.9757   0.1521
 KTD  CAG  C  CR16  0  -0.294  -5.0813  -1.3727   0.1114
 KTD  H1   H  HCR6  0   0.302   2.3978  -1.3035   0.1644
 KTD  H2   H  HCR6  0   0.287   5.1241   2.8822  -0.0326
 KTD  H3   H  HCR6  0   0.284   2.6728   2.9898  -0.0732
 KTD  H4   H  HNH1  0   0.418   0.7245   2.0288  -0.0397
 KTD  H5   H  HNH1  0   0.405  -1.3781   1.6618  -0.0565
 KTD  H6   H  HCH2  0   0.282  -2.4416  -0.8657  -0.7928
 KTD  H7   H  HCH2  0   0.282  -2.4434  -0.7599   0.9579
 KTD  H8   H  HCR6  0   0.267  -6.0622   1.8679  -0.0617
 KTD  H9   H  HCR6  0   0.267  -8.2724   0.7954   0.0087
 KTD  H10  H  HCR6  0   0.270  -8.4520  -1.6697   0.1490
 KTD  H11  H  HCR6  0   0.269  -6.4032  -3.0531   0.2110
 KTD  H12  H  HCR6  0   0.270  -4.2025  -2.0032   0.1409

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
 KTD  N1   N2   aromatic  1.253  0.020  1.253
 KTD  N1   SAP  aromatic  1.712  0.020  1.712
 KTD  N2   CAU  aromatic  1.368  0.020  1.368
 KTD  SAP  CAV  aromatic  1.711  0.020  1.711
 KTD  CAU  CAV  aromatic  1.400  0.020  1.400
 KTD  CAU  CAI  aromatic  1.399  0.020  1.399
 KTD  CAV  CAJ  aromatic  1.391  0.020  1.391
 KTD  CAI  CAH  aromatic  1.368  0.020  1.368
 KTD  CAJ  CAS  aromatic  1.391  0.020  1.391
 KTD  CAH  CAS  aromatic  1.420  0.020  1.420
 KTD  CAS  N3   single    1.382  0.020  1.382
 KTD  OAB  CAR  double    1.221  0.020  1.221
 KTD  N3   CAR  single    1.379  0.020  1.379
 KTD  CAR  N    single    1.349  0.020  1.349
 KTD  N    CA   single    1.432  0.020  1.432
 KTD  CA   C    single    1.513  0.020  1.513
 KTD  C    O    double    1.212  0.020  1.212
 KTD  C    CAT  single    1.483  0.020  1.483
 KTD  CAG  CAT  aromatic  1.395  0.020  1.395
 KTD  CAG  CAE  aromatic  1.387  0.020  1.387
 KTD  CAT  CAF  aromatic  1.396  0.020  1.396
 KTD  CAE  CAC  aromatic  1.388  0.020  1.388
 KTD  CAF  CAD  aromatic  1.384  0.020  1.384
 KTD  CAC  CAD  aromatic  1.390  0.020  1.390
 KTD  CAJ  H1   single    0.930  0.020  1.080
 KTD  CAI  H2   single    0.930  0.020  1.080
 KTD  CAH  H3   single    0.930  0.020  1.080
 KTD  N3   H4   single    0.860  0.020  1.020
 KTD  N    H5   single    0.860  0.020  1.020
 KTD  CA   H6   single    0.970  0.020  1.090
 KTD  CA   H7   single    0.970  0.020  1.090
 KTD  CAF  H8   single    0.930  0.020  1.080
 KTD  CAD  H9   single    0.930  0.020  1.080
 KTD  CAC  H10  single    0.930  0.020  1.080
 KTD  CAE  H11  single    0.930  0.020  1.080
 KTD  CAG  H12  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
 KTD  H1   CAJ  CAS  121.62  3.000
 KTD  H1   CAJ  CAV  121.01  3.000
 KTD  CAS  CAJ  CAV  117.38  3.000
 KTD  CAU  CAV  SAP  106.89  3.000
 KTD  CAU  CAV  CAJ  122.55  3.000
 KTD  SAP  CAV  CAJ  130.56  3.000
 KTD  N1   SAP  CAV   91.92  3.000
 KTD  N2   N1   SAP  112.69  3.000
 KTD  CAU  N2   N1   114.60  3.000
 KTD  CAI  CAU  N2   126.45  3.000
 KTD  CAI  CAU  CAV  119.64  3.000
 KTD  N2   CAU  CAV  113.90  3.000
 KTD  H2   CAI  CAH  121.01  3.000
 KTD  H2   CAI  CAU  120.58  3.000
 KTD  CAH  CAI  CAU  118.41  3.000
 KTD  H3   CAH  CAS  118.83  3.000
 KTD  H3   CAH  CAI  119.22  3.000
 KTD  CAS  CAH  CAI  121.95  3.000
 KTD  N3   CAS  CAH  115.38  3.000
 KTD  N3   CAS  CAJ  124.56  3.000
 KTD  CAH  CAS  CAJ  120.06  3.000
 KTD  H4   N3   CAR  116.80  3.000
 KTD  H4   N3   CAS  114.78  3.000
 KTD  CAR  N3   CAS  128.42  3.000
 KTD  N    CAR  OAB  122.92  3.000
 KTD  N    CAR  N3   113.39  3.000
 KTD  OAB  CAR  N3   123.69  3.000
 KTD  H5   N    CA   117.27  3.000
 KTD  H5   N    CAR  121.56  3.000
 KTD  CA   N    CAR  121.15  3.000
 KTD  H7   CA   H6   106.39  3.000
 KTD  H7   CA   C    108.54  3.000
 KTD  H6   CA   C    108.54  3.000
 KTD  H7   CA   N    111.48  3.000
 KTD  H6   CA   N    111.52  3.000
 KTD  C    CA   N    110.23  3.000
 KTD  CAT  C    O    121.57  3.000
 KTD  CAT  C    CA   117.79  3.000
 KTD  O    C    CA   120.64  3.000
 KTD  CAG  CAT  CAF  119.22  3.000
 KTD  CAF  CAT  C    118.75  3.000
 KTD  CAG  CAT  C    122.03  3.000
 KTD  H8   CAF  CAD  119.72  3.000
 KTD  H8   CAF  CAT  119.91  3.000
 KTD  CAD  CAF  CAT  120.37  3.000
 KTD  H9   CAD  CAC  120.18  3.000
 KTD  H9   CAD  CAF  119.78  3.000
 KTD  CAC  CAD  CAF  120.04  3.000
 KTD  H10  CAC  CAE  119.98  3.000
 KTD  H10  CAC  CAD  120.02  3.000
 KTD  CAE  CAC  CAD  120.00  3.000
 KTD  H11  CAE  CAG  119.76  3.000
 KTD  H11  CAE  CAC  120.19  3.000
 KTD  CAG  CAE  CAC  120.05  3.000
 KTD  H12  CAG  CAE  118.48  3.000
 KTD  H12  CAG  CAT  121.20  3.000
 KTD  CAE  CAG  CAT  120.32  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
 KTD  CONST_01  N1   SAP  CAV  CAJ   180.00   0.0  0
 KTD  CONST_02  N2   CAU  CAV  CAJ   180.00   0.0  0
 KTD  CONST_03  CAI  CAU  CAV  CAJ     0.00   0.0  0
 KTD  CONST_04  CAI  CAH  CAS  CAJ     0.00   0.0  0
 KTD  CONST_05  N2   N1   SAP  CAV     0.00   0.0  0
 KTD  CONST_06  N1   N2   CAU  CAV     0.00   0.0  0
 KTD  CONST_07  CAH  CAI  CAU  CAV     0.00   0.0  0
 KTD  CONST_08  CAH  CAS  CAJ  CAV     0.00   0.0  0
 KTD  CONST_09  CAU  N2   N1   SAP     0.00   0.0  0
 KTD  CONST_10  N2   CAU  CAV  SAP     0.00   0.0  0
 KTD  CONST_11  CAI  CAU  CAV  SAP   180.00   0.0  0
 KTD  CONST_12  CAS  CAJ  CAV  SAP   180.00   0.0  0
 KTD  CONST_13  CAI  CAU  N2   N1    180.00   0.0  0
 KTD  CONST_14  CAU  CAV  SAP  N1      0.00   0.0  0
 KTD  CONST_15  CAH  CAI  CAU  N2    180.00   0.0  0
 KTD  CONST_16  CAS  CAJ  CAV  CAU     0.00   0.0  0
 KTD  CONST_17  CAS  CAH  CAI  CAU     0.00   0.0  0
 KTD  CONST_18  CAC  CAE  CAG  CAT     0.00   0.0  0
 KTD  CONST_19  CAC  CAD  CAF  CAT     0.00   0.0  0
 KTD  CONST_20  CAE  CAG  CAT  CAF     0.00   0.0  0
 KTD  CONST_21  CAE  CAC  CAD  CAF     0.00   0.0  0
 KTD  CONST_22  CAG  CAT  CAF  CAD     0.00   0.0  0
 KTD  CONST_23  CAG  CAE  CAC  CAD     0.00   0.0  0
 KTD  CONST_24  N3   CAS  CAJ  CAV   180.00   0.0  0
 KTD  CONST_25  N3   CAS  CAH  CAI   180.00   0.0  0
 KTD  CONST_26  CAE  CAG  CAT  C     180.00   0.0  0
 KTD  CONST_27  CAD  CAF  CAT  C     180.00   0.0  0
 KTD  CONST_28  H3   CAH  CAS  CAJ   180.00   0.0  0
 KTD  CONST_29  H2   CAI  CAU  CAV   180.00   0.0  0
 KTD  CONST_30  H1   CAJ  CAV  SAP     0.00   0.0  0
 KTD  CONST_31  H11  CAE  CAG  CAT   180.00   0.0  0
 KTD  CONST_32  H9   CAD  CAF  CAT   180.00   0.0  0
 KTD  CONST_33  H12  CAG  CAT  CAF   180.00   0.0  0
 KTD  CONST_34  H10  CAC  CAD  CAF   180.00   0.0  0
 KTD  CONST_35  H8   CAF  CAD  CAC   180.00   0.0  0
 KTD  CONST_36  CAR  N3   CAS  CAJ     0.00   0.0  0
 KTD  CONST_37  CAR  N3   CAS  CAH   180.00   0.0  0
 KTD  CONST_38  H4   N3   CAS  CAJ   180.00   0.0  0
 KTD  CONST_39  OAB  CAR  N3   CAS     0.00   0.0  0
 KTD  CONST_40  N    CAR  N3   CAS   180.00   0.0  0
 KTD  CONST_41  CA   N    CAR  OAB     0.00   0.0  0
 KTD  CONST_42  CA   N    CAR  N3    180.00   0.0  0
 KTD  CONST_43  H5   N    CAR  OAB   180.00   0.0  0
 KTD  Var_01    CAG  CAT  C    CA     -0.45  30.0  2
 KTD  Var_02    CAT  C    CA   N    -179.81  30.0  3
 KTD  Var_03    C    CA   N    CAR   178.91  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
 KTD  plan-1  C    0.020
 KTD  plan-1  CAT  0.020
 KTD  plan-1  CAF  0.020
 KTD  plan-1  CAD  0.020
 KTD  plan-1  CAC  0.020
 KTD  plan-1  CAE  0.020
 KTD  plan-1  CAG  0.020
 KTD  plan-1  H8   0.020
 KTD  plan-1  H9   0.020
 KTD  plan-1  H10  0.020
 KTD  plan-1  H11  0.020
 KTD  plan-1  H12  0.020
 KTD  plan-2  CAJ  0.020
 KTD  plan-2  CAV  0.020
 KTD  plan-2  SAP  0.020
 KTD  plan-2  N1   0.020
 KTD  plan-2  N2   0.020
 KTD  plan-2  CAU  0.020
 KTD  plan-2  CAI  0.020
 KTD  plan-2  CAH  0.020
 KTD  plan-2  CAS  0.020
 KTD  plan-2  N3   0.020
 KTD  plan-2  H1   0.020
 KTD  plan-2  H2   0.020
 KTD  plan-2  H3   0.020
 KTD  plan-3  CAS  0.020
 KTD  plan-3  N3   0.020
 KTD  plan-3  CAR  0.020
 KTD  plan-3  OAB  0.020
 KTD  plan-3  N    0.020
 KTD  plan-3  CA   0.020
 KTD  plan-3  H4   0.020
 KTD  plan-3  H5   0.020
 KTD  plan-4  CA   0.020
 KTD  plan-4  C    0.020
 KTD  plan-4  O    0.020
 KTD  plan-4  CAT  0.020

