# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:18:19 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1
#
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
 6TD  6TD  2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole  ligand  41  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6TD
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
 6TD  CAA  C  CH3   0  -0.437   3.9426   4.3101   1.1302
 6TD  OAP  O  O2    0  -0.470   4.5465   3.0398   1.2685
 6TD  CAS  C  CR6   0   0.371   4.0988   2.0295   0.4987
 6TD  CAG  C  CR16  0  -0.329   4.7270   0.7933   0.6736
 6TD  CAE  C  CR16  0  -0.267   4.3280  -0.2999  -0.0704
 6TD  CAF  C  CR16  0  -0.372   3.0734   2.1451  -0.4354
 6TD  CAD  C  CR16  0  -0.285   2.6859   1.0323  -1.1751
 6TD  CAR  C  CR6   0   0.096   3.3011  -0.1989  -1.0088
 6TD  CAK  C  CH2   0  -0.619   2.8576  -1.4128  -1.7899
 6TD  CAU  C  CR5   0   0.462   2.0071  -2.3066  -0.9646
 6TD  NAL  N  N     0  -0.319   2.3074  -3.4823  -0.4808
 6TD  NAM  N  N     0  -0.338   1.2679  -3.9579   0.2680
 6TD  CAY  C  CR55  0   0.251   0.3516  -3.0422   0.2175
 6TD  SAQ  S  S2    0   0.226  -1.2405  -2.7243   0.8016
 6TD  NAZ  N  N     0  -0.339   0.7572  -1.9920  -0.5367
 6TD  NAN  N  N     0  -0.215  -0.0703  -0.9518  -0.7071
 6TD  CAV  C  CR5   0   0.027  -1.1624  -1.1827  -0.0635
 6TD  CAT  C  CR5   0   0.391  -2.2638  -0.2565  -0.0471
 6TD  CAJ  C  CR15  0  -0.388  -2.3519   0.9518  -0.6928
 6TD  CAW  C  CR56  0   0.073  -3.6274   1.4896  -0.3795
 6TD  CAH  C  CR16  0  -0.335  -4.2973   2.6716  -0.7319
 6TD  CAB  C  CR16  0  -0.267  -5.5651   2.8838  -0.2395
 6TD  CAC  C  CR16  0  -0.274  -6.1864   1.9407   0.6033
 6TD  CAI  C  CR16  0  -0.309  -5.5553   0.7711   0.9681
 6TD  CAX  C  CR56  0   0.352  -4.2706   0.5574   0.4657
 6TD  NAO  N  NR15  0  -0.765  -3.4220  -0.4901   0.6500
 6TD  H1   H  HCH3  0   0.228   2.8756   4.2838   1.3667
 6TD  H2   H  HCH3  0   0.260   4.4408   4.9689   1.8372
 6TD  H3   H  HCH3  0   0.228   4.0695   4.7146   0.1226
 6TD  H4   H  HCR6  0   0.263   5.5292   0.7010   1.3953
 6TD  H5   H  HCR6  0   0.253   4.8263  -1.2505   0.0812
 6TD  H6   H  HCR6  0   0.278   2.5649   3.0852  -0.6019
 6TD  H7   H  HCR6  0   0.253   1.8812   1.1380  -1.8922
 6TD  H8   H  HCH2  0   0.293   2.3070  -1.1082  -2.6827
 6TD  H9   H  HCH2  0   0.295   3.7173  -1.9935  -2.1259
 6TD  H10  H  HCR5  0   0.267  -1.5906   1.3925  -1.3164
 6TD  H11  H  HCR6  0   0.256  -3.8234   3.3990  -1.3785
 6TD  H12  H  HCR6  0   0.255  -6.0986   3.7882  -0.5013
 6TD  H13  H  HCR6  0   0.259  -7.1837   2.1409   0.9723
 6TD  H14  H  HCR6  0   0.268  -6.0361   0.0497   1.6157
 6TD  H15  H  HNR5  0   0.421  -3.6302  -1.2956   1.2185

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
 6TD  CAK  CAU  single    1.484  0.020  1.484
 6TD  CAK  CAR  single    1.510  0.020  1.510
 6TD  NAL  CAU  aromatic  1.306  0.020  1.306
 6TD  NAL  NAM  aromatic  1.367  0.020  1.367
 6TD  CAU  NAZ  aromatic  1.358  0.020  1.358
 6TD  CAR  CAE  aromatic  1.395  0.020  1.395
 6TD  CAR  CAD  aromatic  1.386  0.020  1.386
 6TD  NAM  CAY  aromatic  1.296  0.020  1.296
 6TD  CAE  CAG  aromatic  1.381  0.020  1.381
 6TD  NAZ  CAY  aromatic  1.355  0.020  1.355
 6TD  NAZ  NAN  aromatic  1.340  0.020  1.340
 6TD  CAD  CAF  aromatic  1.391  0.020  1.391
 6TD  CAY  SAQ  aromatic  1.725  0.020  1.725
 6TD  NAN  CAV  aromatic  1.288  0.020  1.288
 6TD  CAG  CAS  aromatic  1.398  0.020  1.398
 6TD  CAF  CAS  aromatic  1.392  0.020  1.392
 6TD  CAV  SAQ  aromatic  1.770  0.020  1.770
 6TD  CAV  CAT  single    1.439  0.020  1.439
 6TD  CAS  OAP  single    1.347  0.020  1.347
 6TD  CAJ  CAT  aromatic  1.373  0.020  1.373
 6TD  CAJ  CAW  aromatic  1.419  0.020  1.419
 6TD  CAT  NAO  aromatic  1.372  0.020  1.372
 6TD  OAP  CAA  single    1.413  0.020  1.413
 6TD  CAW  CAH  aromatic  1.404  0.020  1.404
 6TD  CAW  CAX  aromatic  1.413  0.020  1.413
 6TD  NAO  CAX  aromatic  1.361  0.020  1.361
 6TD  CAH  CAB  aromatic  1.377  0.020  1.377
 6TD  CAX  CAI  aromatic  1.396  0.020  1.396
 6TD  CAB  CAC  aromatic  1.409  0.020  1.409
 6TD  CAI  CAC  aromatic  1.378  0.020  1.378
 6TD  CAA  H1   single    0.970  0.020  1.090
 6TD  CAA  H2   single    0.970  0.020  1.090
 6TD  CAA  H3   single    0.970  0.020  1.090
 6TD  CAG  H4   single    0.930  0.020  1.080
 6TD  CAE  H5   single    0.930  0.020  1.080
 6TD  CAF  H6   single    0.930  0.020  1.080
 6TD  CAD  H7   single    0.930  0.020  1.080
 6TD  CAK  H8   single    0.970  0.020  1.090
 6TD  CAK  H9   single    0.970  0.020  1.090
 6TD  CAJ  H10  single    0.930  0.020  1.080
 6TD  CAH  H11  single    0.930  0.020  1.080
 6TD  CAB  H12  single    0.930  0.020  1.080
 6TD  CAC  H13  single    0.930  0.020  1.080
 6TD  CAI  H14  single    0.930  0.020  1.080
 6TD  NAO  H15  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
 6TD  H3   CAA  H2   108.78  3.000
 6TD  H3   CAA  H1   108.76  3.000
 6TD  H2   CAA  H1   108.74  3.000
 6TD  H3   CAA  OAP  111.91  3.000
 6TD  H2   CAA  OAP  106.57  3.000
 6TD  H1   CAA  OAP  111.98  3.000
 6TD  CAS  OAP  CAA  118.44  3.000
 6TD  CAF  CAS  CAG  119.25  3.000
 6TD  CAF  CAS  OAP  124.49  3.000
 6TD  CAG  CAS  OAP  116.26  3.000
 6TD  H4   CAG  CAE  120.36  3.000
 6TD  H4   CAG  CAS  119.46  3.000
 6TD  CAE  CAG  CAS  120.18  3.000
 6TD  H5   CAE  CAR  119.74  3.000
 6TD  H5   CAE  CAG  119.07  3.000
 6TD  CAR  CAE  CAG  121.19  3.000
 6TD  H6   CAF  CAD  118.84  3.000
 6TD  H6   CAF  CAS  121.45  3.000
 6TD  CAD  CAF  CAS  119.71  3.000
 6TD  H7   CAD  CAR  119.72  3.000
 6TD  H7   CAD  CAF  118.75  3.000
 6TD  CAR  CAD  CAF  121.54  3.000
 6TD  CAK  CAR  CAD  121.44  3.000
 6TD  CAD  CAR  CAE  118.14  3.000
 6TD  CAK  CAR  CAE  120.40  3.000
 6TD  H9   CAK  H8   107.10  3.000
 6TD  H9   CAK  CAU  107.60  3.000
 6TD  H8   CAK  CAU  109.49  3.000
 6TD  H9   CAK  CAR  110.85  3.000
 6TD  H8   CAK  CAR  110.28  3.000
 6TD  CAU  CAK  CAR  111.39  3.000
 6TD  NAZ  CAU  NAL  107.66  3.000
 6TD  NAZ  CAU  CAK  124.27  3.000
 6TD  NAL  CAU  CAK  128.04  3.000
 6TD  NAM  NAL  CAU  109.96  3.000
 6TD  CAY  NAM  NAL  105.69  3.000
 6TD  NAZ  CAY  SAQ  108.77  3.000
 6TD  SAQ  CAY  NAM  140.28  3.000
 6TD  NAZ  CAY  NAM  110.95  3.000
 6TD  CAV  SAQ  CAY   87.38  3.000
 6TD  NAN  NAZ  CAY  119.18  3.000
 6TD  NAN  NAZ  CAU  135.08  3.000
 6TD  CAY  NAZ  CAU  105.74  3.000
 6TD  CAV  NAN  NAZ  108.71  3.000
 6TD  CAT  CAV  NAN  122.62  3.000
 6TD  CAT  CAV  SAQ  121.42  3.000
 6TD  NAN  CAV  SAQ  115.96  3.000
 6TD  NAO  CAT  CAJ  109.56  3.000
 6TD  NAO  CAT  CAV  122.84  3.000
 6TD  CAJ  CAT  CAV  127.60  3.000
 6TD  H10  CAJ  CAW  127.40  3.000
 6TD  H10  CAJ  CAT  125.91  3.000
 6TD  CAW  CAJ  CAT  106.70  3.000
 6TD  CAX  CAW  CAH  119.24  3.000
 6TD  CAX  CAW  CAJ  106.92  3.000
 6TD  CAH  CAW  CAJ  133.83  3.000
 6TD  H11  CAH  CAB  120.88  3.000
 6TD  H11  CAH  CAW  120.46  3.000
 6TD  CAB  CAH  CAW  118.66  3.000
 6TD  H12  CAB  CAC  119.12  3.000
 6TD  H12  CAB  CAH  119.76  3.000
 6TD  CAC  CAB  CAH  121.12  3.000
 6TD  H13  CAC  CAI  119.27  3.000
 6TD  H13  CAC  CAB  119.11  3.000
 6TD  CAI  CAC  CAB  121.63  3.000
 6TD  H14  CAI  CAX  121.48  3.000
 6TD  H14  CAI  CAC  121.38  3.000
 6TD  CAX  CAI  CAC  117.14  3.000
 6TD  NAO  CAX  CAI  130.02  3.000
 6TD  CAI  CAX  CAW  122.22  3.000
 6TD  NAO  CAX  CAW  107.76  3.000
 6TD  H15  NAO  CAX  124.26  3.000
 6TD  H15  NAO  CAT  126.68  3.000
 6TD  CAX  NAO  CAT  109.07  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
 6TD  CONST_01  CAR  CAE  CAG  CAS     0.00   0.0  0
 6TD  CONST_02  CAR  CAD  CAF  CAS     0.00   0.0  0
 6TD  CONST_03  CAD  CAR  CAE  CAG     0.00   0.0  0
 6TD  CONST_04  CAD  CAF  CAS  CAG     0.00   0.0  0
 6TD  CONST_05  CAF  CAD  CAR  CAE     0.00   0.0  0
 6TD  CONST_06  CAF  CAS  CAG  CAE     0.00   0.0  0
 6TD  CONST_07  CAY  NAM  NAL  CAU     0.00   0.0  0
 6TD  CONST_08  NAM  CAY  NAZ  CAU     0.00   0.0  0
 6TD  CONST_09  SAQ  CAY  NAZ  CAU   180.00   0.0  0
 6TD  CONST_10  CAV  NAN  NAZ  CAU   180.00   0.0  0
 6TD  CONST_11  CAY  NAZ  CAU  NAL     0.00   0.0  0
 6TD  CONST_12  NAN  NAZ  CAU  NAL   180.00   0.0  0
 6TD  CONST_13  NAZ  CAY  NAM  NAL     0.00   0.0  0
 6TD  CONST_14  SAQ  CAY  NAM  NAL   180.00   0.0  0
 6TD  CONST_15  NAZ  CAU  NAL  NAM     0.00   0.0  0
 6TD  CONST_16  NAN  NAZ  CAY  NAM   180.00   0.0  0
 6TD  CONST_17  CAV  SAQ  CAY  NAM   180.00   0.0  0
 6TD  CONST_18  CAV  NAN  NAZ  CAY     0.00   0.0  0
 6TD  CONST_19  NAN  CAV  SAQ  CAY     0.00   0.0  0
 6TD  CONST_20  CAT  CAV  SAQ  CAY   180.00   0.0  0
 6TD  CONST_21  NAN  NAZ  CAY  SAQ     0.00   0.0  0
 6TD  CONST_22  NAZ  NAN  CAV  SAQ     0.00   0.0  0
 6TD  CONST_23  CAJ  CAT  CAV  SAQ   180.00   0.0  0
 6TD  CONST_24  NAO  CAT  CAV  SAQ     0.00   0.0  0
 6TD  CONST_25  CAV  SAQ  CAY  NAZ     0.00   0.0  0
 6TD  CONST_26  CAT  CAV  NAN  NAZ   180.00   0.0  0
 6TD  CONST_27  CAJ  CAT  CAV  NAN     0.00   0.0  0
 6TD  CONST_28  NAO  CAT  CAV  NAN   180.00   0.0  0
 6TD  CONST_29  CAW  CAJ  CAT  CAV   180.00   0.0  0
 6TD  CONST_30  CAX  NAO  CAT  CAV   180.00   0.0  0
 6TD  CONST_31  CAH  CAW  CAJ  CAT   180.00   0.0  0
 6TD  CONST_32  CAX  CAW  CAJ  CAT     0.00   0.0  0
 6TD  CONST_33  CAW  CAX  NAO  CAT     0.00   0.0  0
 6TD  CONST_34  CAI  CAX  NAO  CAT   180.00   0.0  0
 6TD  CONST_35  CAX  NAO  CAT  CAJ     0.00   0.0  0
 6TD  CONST_36  CAB  CAH  CAW  CAJ   180.00   0.0  0
 6TD  CONST_37  NAO  CAX  CAW  CAJ     0.00   0.0  0
 6TD  CONST_38  CAI  CAX  CAW  CAJ   180.00   0.0  0
 6TD  CONST_39  NAO  CAT  CAJ  CAW     0.00   0.0  0
 6TD  CONST_40  CAC  CAB  CAH  CAW     0.00   0.0  0
 6TD  CONST_41  CAC  CAI  CAX  CAW     0.00   0.0  0
 6TD  CONST_42  NAO  CAX  CAW  CAH   180.00   0.0  0
 6TD  CONST_43  CAI  CAX  CAW  CAH     0.00   0.0  0
 6TD  CONST_44  CAI  CAC  CAB  CAH     0.00   0.0  0
 6TD  CONST_45  CAX  CAW  CAH  CAB     0.00   0.0  0
 6TD  CONST_46  CAX  CAI  CAC  CAB     0.00   0.0  0
 6TD  CONST_47  NAO  CAX  CAI  CAC   180.00   0.0  0
 6TD  CONST_48  CAE  CAG  CAS  OAP   180.00   0.0  0
 6TD  CONST_49  CAD  CAF  CAS  OAP   180.00   0.0  0
 6TD  CONST_50  CAK  CAR  CAE  CAG   180.00   0.0  0
 6TD  CONST_51  CAK  CAR  CAD  CAF   180.00   0.0  0
 6TD  CONST_52  NAM  NAL  CAU  CAK   180.00   0.0  0
 6TD  CONST_53  CAY  NAZ  CAU  CAK   180.00   0.0  0
 6TD  CONST_54  NAN  NAZ  CAU  CAK     0.00   0.0  0
 6TD  CONST_55  H5   CAE  CAG  CAS   180.00   0.0  0
 6TD  CONST_56  H7   CAD  CAF  CAS   180.00   0.0  0
 6TD  CONST_57  H6   CAF  CAS  CAG   180.00   0.0  0
 6TD  CONST_58  H4   CAG  CAS  CAF   180.00   0.0  0
 6TD  CONST_59  H10  CAJ  CAT  CAV     0.00   0.0  0
 6TD  CONST_60  H15  NAO  CAT  CAV     0.00   0.0  0
 6TD  CONST_61  H11  CAH  CAW  CAJ     0.00   0.0  0
 6TD  CONST_62  H12  CAB  CAH  CAW   180.00   0.0  0
 6TD  CONST_63  H14  CAI  CAX  CAW   180.00   0.0  0
 6TD  CONST_64  H13  CAC  CAB  CAH   180.00   0.0  0
 6TD  Var_01    CAU  CAK  CAR  CAE    77.02  30.0  2
 6TD  Var_02    NAL  CAU  CAK  CAR  -109.08  30.0  2
 6TD  Var_03    CAG  CAS  OAP  CAA  -179.93  30.0  3
 6TD  Var_04    H1   CAA  OAP  CAS    60.85  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
 6TD  plan-1  OAP  0.020
 6TD  plan-1  CAS  0.020
 6TD  plan-1  CAG  0.020
 6TD  plan-1  CAE  0.020
 6TD  plan-1  CAF  0.020
 6TD  plan-1  CAD  0.020
 6TD  plan-1  CAR  0.020
 6TD  plan-1  CAK  0.020
 6TD  plan-1  H4   0.020
 6TD  plan-1  H5   0.020
 6TD  plan-1  H6   0.020
 6TD  plan-1  H7   0.020
 6TD  plan-2  CAK  0.020
 6TD  plan-2  CAU  0.020
 6TD  plan-2  NAL  0.020
 6TD  plan-2  NAM  0.020
 6TD  plan-2  CAY  0.020
 6TD  plan-2  SAQ  0.020
 6TD  plan-2  NAZ  0.020
 6TD  plan-2  NAN  0.020
 6TD  plan-2  CAV  0.020
 6TD  plan-2  CAT  0.020
 6TD  plan-3  CAV  0.020
 6TD  plan-3  CAT  0.020
 6TD  plan-3  CAJ  0.020
 6TD  plan-3  CAW  0.020
 6TD  plan-3  CAH  0.020
 6TD  plan-3  CAB  0.020
 6TD  plan-3  CAC  0.020
 6TD  plan-3  CAI  0.020
 6TD  plan-3  CAX  0.020
 6TD  plan-3  NAO  0.020
 6TD  plan-3  H10  0.020
 6TD  plan-3  H11  0.020
 6TD  plan-3  H12  0.020
 6TD  plan-3  H13  0.020
 6TD  plan-3  H14  0.020
 6TD  plan-3  H15  0.020

