# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 16:14:09 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2
#
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
 B5T  B5T  4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide  ligand  39  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B5T
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
 B5T  CAG  C  CR16  0  -0.303   1.5367   0.4283   0.7007
 B5T  CAF  C  CR16  0  -0.198   2.8277   0.9168   0.6467
 B5T  CAE  C  CR6   0  -0.222   3.8082   0.1726   0.0013
 B5T  SAB  S  S     0   1.362   5.4516   0.8190  -0.0794
 B5T  OAC  O  OS    0  -0.652   6.2290  -0.0344  -0.9681
 B5T  OAD  O  OS    0  -0.668   5.3963   2.2451  -0.3680
 B5T  NAA  N  NC2   0  -0.887   5.9183   0.6991   1.4994
 B5T  CAJ  C  CR16  0  -0.219   3.5073  -1.0424  -0.5927
 B5T  CAI  C  CR16  0  -0.301   2.2065  -1.5181  -0.5369
 B5T  CAH  C  CR6   0   0.099   1.2043  -0.7946   0.1095
 B5T  CAK  C  CR6   0  -0.015  -0.1771  -1.3008   0.1702
 B5T  CAS  C  CR16  0  -0.319  -1.2636  -0.4415   0.0504
 B5T  CAR  C  CR56  0   0.019  -2.5426  -0.9798   0.1257
 B5T  CAL  C  CR16  0  -0.116  -0.4193  -2.6741   0.3606
 B5T  NAM  N  N     0  -0.416  -1.6202  -3.2202   0.4206
 B5T  CAN  C  CR56  0   0.483  -2.6333  -2.3799   0.2977
 B5T  NAO  N  NR15  0  -0.663  -3.9507  -2.7120   0.3020
 B5T  CAP  C  CR15  0  -0.036  -4.6980  -1.5851   0.1380
 B5T  CAQ  C  CR5   0  -0.039  -3.8862  -0.4853   0.0245
 B5T  CAT  C  CR6   0  -0.029  -4.3310   0.8926  -0.1581
 B5T  CAY  C  CR16  0  -0.210  -5.4720   1.2062  -0.8975
 B5T  CAX  C  CR16  0  -0.313  -5.8605   2.5283  -1.0231
 B5T  CAW  C  CR16  0  -0.077  -5.0868   3.5096  -0.4205
 B5T  NAV  N  N     0  -0.395  -3.9964   3.2333   0.2846
 B5T  CAU  C  CR16  0  -0.130  -3.6397   1.9635   0.4136
 B5T  H1   H  HCR6  0   0.269   0.7832   0.9980   1.2290
 B5T  H2   H  HCR6  0   0.287   3.0642   1.8618   1.1174
 B5T  H3   H  HNC2  0   0.416   6.1249  -0.2545   1.7781
 B5T  H4   H  HNC2  0   0.420   6.7065   1.3066   1.7029
 B5T  H5   H  HCR6  0   0.285   4.2664  -1.6158  -1.1062
 B5T  H6   H  HCR6  0   0.269   1.9721  -2.4545  -1.0260
 B5T  H7   H  HCR6  0   0.265  -1.1075   0.6155  -0.1268
 B5T  H8   H  HCR6  0   0.262   0.4178  -3.3519   0.4865
 B5T  H9   H  HNR5  0   0.419  -4.3170  -3.6431   0.4204
 B5T  H10  H  HCR5  0   0.301  -5.7750  -1.6414   0.1341
 B5T  H11  H  HCR6  0   0.265  -6.0420   0.4232  -1.3820
 B5T  H12  H  HCR6  0   0.273  -6.7418   2.7981  -1.5887
 B5T  H13  H  HCR6  0   0.265  -5.3585   4.5553  -0.5103
 B5T  H14  H  HCR6  0   0.253  -2.7609   1.7776   1.0229

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
 B5T  OAD  SAB  double    1.456  0.020  1.456
 B5T  CAX  CAY  aromatic  1.384  0.020  1.384
 B5T  CAX  CAW  aromatic  1.387  0.020  1.387
 B5T  CAJ  CAI  aromatic  1.386  0.020  1.386
 B5T  CAJ  CAE  aromatic  1.386  0.020  1.386
 B5T  NAA  SAB  single    1.651  0.020  1.651
 B5T  CAY  CAT  aromatic  1.395  0.020  1.395
 B5T  CAW  NAV  aromatic  1.328  0.020  1.328
 B5T  CAI  CAH  aromatic  1.395  0.020  1.395
 B5T  SAB  CAE  single    1.768  0.020  1.768
 B5T  SAB  OAC  double    1.457  0.020  1.457
 B5T  CAE  CAF  aromatic  1.390  0.020  1.390
 B5T  CAT  CAQ  single    1.459  0.020  1.459
 B5T  CAT  CAU  aromatic  1.397  0.020  1.397
 B5T  NAV  CAU  aromatic  1.325  0.020  1.325
 B5T  CAH  CAK  single    1.473  0.020  1.473
 B5T  CAH  CAG  aromatic  1.398  0.020  1.398
 B5T  CAS  CAK  aromatic  1.390  0.020  1.390
 B5T  CAS  CAR  aromatic  1.390  0.020  1.390
 B5T  CAK  CAL  aromatic  1.407  0.020  1.407
 B5T  CAQ  CAR  aromatic  1.435  0.020  1.435
 B5T  CAQ  CAP  aromatic  1.372  0.020  1.372
 B5T  CAF  CAG  aromatic  1.381  0.020  1.381
 B5T  CAR  CAN  aromatic  1.414  0.020  1.414
 B5T  CAP  NAO  aromatic  1.362  0.020  1.362
 B5T  CAL  NAM  aromatic  1.321  0.020  1.321
 B5T  CAN  NAM  aromatic  1.322  0.020  1.322
 B5T  CAN  NAO  aromatic  1.359  0.020  1.359
 B5T  CAG  H1   single    0.930  0.020  1.080
 B5T  CAF  H2   single    0.930  0.020  1.080
 B5T  NAA  H3   single    0.890  0.020  1.040
 B5T  NAA  H4   single    0.890  0.020  1.040
 B5T  CAJ  H5   single    0.930  0.020  1.080
 B5T  CAI  H6   single    0.930  0.020  1.080
 B5T  CAS  H7   single    0.930  0.020  1.080
 B5T  CAL  H8   single    0.930  0.020  1.080
 B5T  NAO  H9   single    0.860  0.020  1.020
 B5T  CAP  H10  single    0.930  0.020  1.080
 B5T  CAY  H11  single    0.930  0.020  1.080
 B5T  CAX  H12  single    0.930  0.020  1.080
 B5T  CAW  H13  single    0.930  0.020  1.080
 B5T  CAU  H14  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
 B5T  H1   CAG  CAH  120.08  3.000
 B5T  H1   CAG  CAF  118.92  3.000
 B5T  CAH  CAG  CAF  120.99  3.000
 B5T  H2   CAF  CAE  121.03  3.000
 B5T  H2   CAF  CAG  119.75  3.000
 B5T  CAE  CAF  CAG  119.21  3.000
 B5T  CAJ  CAE  SAB  120.20  3.000
 B5T  SAB  CAE  CAF  118.76  3.000
 B5T  CAJ  CAE  CAF  121.03  3.000
 B5T  NAA  SAB  OAD  105.75  3.000
 B5T  NAA  SAB  OAC  112.96  3.000
 B5T  OAD  SAB  OAC  118.23  3.000
 B5T  OAC  SAB  CAE  108.04  3.000
 B5T  NAA  SAB  CAE  101.11  3.000
 B5T  OAD  SAB  CAE  109.38  3.000
 B5T  H4   NAA  H3   110.43  3.000
 B5T  H4   NAA  SAB  111.57  3.000
 B5T  H3   NAA  SAB  112.86  3.000
 B5T  H5   CAJ  CAI  119.74  3.000
 B5T  H5   CAJ  CAE  121.08  3.000
 B5T  CAI  CAJ  CAE  119.18  3.000
 B5T  H6   CAI  CAH  120.18  3.000
 B5T  H6   CAI  CAJ  118.82  3.000
 B5T  CAH  CAI  CAJ  120.98  3.000
 B5T  CAK  CAH  CAI  120.98  3.000
 B5T  CAK  CAH  CAG  120.41  3.000
 B5T  CAI  CAH  CAG  118.61  3.000
 B5T  CAL  CAK  CAS  118.70  3.000
 B5T  CAL  CAK  CAH  120.16  3.000
 B5T  CAS  CAK  CAH  121.14  3.000
 B5T  H7   CAS  CAR  121.30  3.000
 B5T  H7   CAS  CAK  120.31  3.000
 B5T  CAR  CAS  CAK  118.37  3.000
 B5T  CAQ  CAR  CAN  106.84  3.000
 B5T  CAN  CAR  CAS  116.70  3.000
 B5T  CAQ  CAR  CAS  136.41  3.000
 B5T  H8   CAL  NAM  115.99  3.000
 B5T  H8   CAL  CAK  119.52  3.000
 B5T  NAM  CAL  CAK  124.48  3.000
 B5T  CAN  NAM  CAL  115.46  3.000
 B5T  NAO  CAN  NAM  125.97  3.000
 B5T  NAO  CAN  CAR  107.74  3.000
 B5T  NAM  CAN  CAR  126.28  3.000
 B5T  H9   NAO  CAP  125.40  3.000
 B5T  H9   NAO  CAN  125.37  3.000
 B5T  CAP  NAO  CAN  109.23  3.000
 B5T  H10  CAP  CAQ  129.23  3.000
 B5T  H10  CAP  NAO  120.34  3.000
 B5T  CAQ  CAP  NAO  110.41  3.000
 B5T  CAT  CAQ  CAP  125.95  3.000
 B5T  CAP  CAQ  CAR  105.78  3.000
 B5T  CAT  CAQ  CAR  128.27  3.000
 B5T  CAU  CAT  CAY  116.69  3.000
 B5T  CAU  CAT  CAQ  121.45  3.000
 B5T  CAY  CAT  CAQ  121.85  3.000
 B5T  H11  CAY  CAX  120.16  3.000
 B5T  H11  CAY  CAT  120.33  3.000
 B5T  CAX  CAY  CAT  119.50  3.000
 B5T  H12  CAX  CAW  120.34  3.000
 B5T  H12  CAX  CAY  120.98  3.000
 B5T  CAW  CAX  CAY  118.67  3.000
 B5T  H13  CAW  NAV  116.78  3.000
 B5T  H13  CAW  CAX  120.44  3.000
 B5T  NAV  CAW  CAX  122.79  3.000
 B5T  CAU  NAV  CAW  118.18  3.000
 B5T  H14  CAU  NAV  115.89  3.000
 B5T  H14  CAU  CAT  119.94  3.000
 B5T  NAV  CAU  CAT  124.16  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
 B5T  CONST_01  CAJ  CAI  CAH  CAG    0.00   0.0  0
 B5T  CONST_04  CAJ  CAE  CAF  CAG    0.00   0.0  0
 B5T  CONST_05  CAI  CAJ  CAE  CAF    0.00   0.0  0
 B5T  CONST_06  CAI  CAH  CAG  CAF    0.00   0.0  0
 B5T  CONST_07  CAK  CAH  CAG  CAF  180.00   0.0  0
 B5T  CONST_08  CAH  CAI  CAJ  CAE    0.00   0.0  0
 B5T  CONST_09  CAH  CAG  CAF  CAE    0.00   0.0  0
 B5T  CONST_10  CAK  CAH  CAI  CAJ  180.00   0.0  0
 B5T  CONST_13  CAR  CAS  CAK  CAH  180.00   0.0  0
 B5T  CONST_14  NAM  CAL  CAK  CAH  180.00   0.0  0
 B5T  CONST_15  CAQ  CAR  CAS  CAK  180.00   0.0  0
 B5T  CONST_16  CAN  CAR  CAS  CAK    0.00   0.0  0
 B5T  CONST_17  CAN  NAM  CAL  CAK    0.00   0.0  0
 B5T  CONST_18  NAM  CAL  CAK  CAS    0.00   0.0  0
 B5T  CONST_19  CAT  CAQ  CAR  CAS    0.00   0.0  0
 B5T  CONST_20  CAP  CAQ  CAR  CAS  180.00   0.0  0
 B5T  CONST_21  NAM  CAN  CAR  CAS    0.00   0.0  0
 B5T  CONST_22  NAO  CAN  CAR  CAS  180.00   0.0  0
 B5T  CONST_23  CAL  CAK  CAS  CAR    0.00   0.0  0
 B5T  CONST_26  NAO  CAP  CAQ  CAR    0.00   0.0  0
 B5T  CONST_27  CAL  NAM  CAN  CAR    0.00   0.0  0
 B5T  CONST_28  CAP  NAO  CAN  CAR    0.00   0.0  0
 B5T  CONST_29  NAO  CAN  NAM  CAL  180.00   0.0  0
 B5T  CONST_30  CAQ  CAR  CAN  NAM  180.00   0.0  0
 B5T  CONST_31  CAP  NAO  CAN  NAM  180.00   0.0  0
 B5T  CONST_32  CAT  CAQ  CAR  CAN  180.00   0.0  0
 B5T  CONST_33  CAP  CAQ  CAR  CAN    0.00   0.0  0
 B5T  CONST_34  CAQ  CAP  NAO  CAN    0.00   0.0  0
 B5T  CONST_35  CAT  CAQ  CAP  NAO  180.00   0.0  0
 B5T  CONST_36  CAQ  CAR  CAN  NAO    0.00   0.0  0
 B5T  CONST_39  CAX  CAY  CAT  CAQ  180.00   0.0  0
 B5T  CONST_40  NAV  CAU  CAT  CAQ  180.00   0.0  0
 B5T  CONST_41  CAW  CAX  CAY  CAT    0.00   0.0  0
 B5T  CONST_42  CAW  NAV  CAU  CAT    0.00   0.0  0
 B5T  CONST_43  NAV  CAW  CAX  CAY    0.00   0.0  0
 B5T  CONST_44  NAV  CAU  CAT  CAY    0.00   0.0  0
 B5T  CONST_45  CAU  CAT  CAY  CAX    0.00   0.0  0
 B5T  CONST_46  CAU  NAV  CAW  CAX    0.00   0.0  0
 B5T  CONST_47  SAB  CAE  CAF  CAG  180.00   0.0  0
 B5T  CONST_48  CAI  CAJ  CAE  SAB  180.00   0.0  0
 B5T  CONST_49  H6   CAI  CAH  CAG  180.00   0.0  0
 B5T  CONST_50  H5   CAJ  CAE  CAF  180.00   0.0  0
 B5T  CONST_51  H1   CAG  CAF  CAE  180.00   0.0  0
 B5T  CONST_52  H2   CAF  CAE  CAJ  180.00   0.0  0
 B5T  CONST_53  H7   CAS  CAK  CAH    0.00   0.0  0
 B5T  CONST_54  H8   CAL  CAK  CAH    0.00   0.0  0
 B5T  CONST_55  H10  CAP  CAQ  CAR  180.00   0.0  0
 B5T  CONST_56  H9   NAO  CAN  CAR  180.00   0.0  0
 B5T  CONST_57  H11  CAY  CAT  CAQ    0.00   0.0  0
 B5T  CONST_58  H14  CAU  CAT  CAQ    0.00   0.0  0
 B5T  CONST_59  H12  CAX  CAY  CAT  180.00   0.0  0
 B5T  CONST_60  H13  CAW  CAX  CAY  180.00   0.0  0
 B5T  Var_01    OAD  SAB  CAE  CAF  -41.55  30.0  2
 B5T  Var_02    H3   NAA  SAB  CAE   74.49  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
 B5T  plan-1  CAG  0.020
 B5T  plan-1  CAF  0.020
 B5T  plan-1  CAE  0.020
 B5T  plan-1  SAB  0.020
 B5T  plan-1  CAJ  0.020
 B5T  plan-1  CAI  0.020
 B5T  plan-1  CAH  0.020
 B5T  plan-1  CAK  0.020
 B5T  plan-1  H1   0.020
 B5T  plan-1  H2   0.020
 B5T  plan-1  H5   0.020
 B5T  plan-1  H6   0.020
 B5T  plan-2  CAQ  0.020
 B5T  plan-2  CAT  0.020
 B5T  plan-2  CAY  0.020
 B5T  plan-2  CAX  0.020
 B5T  plan-2  CAW  0.020
 B5T  plan-2  NAV  0.020
 B5T  plan-2  CAU  0.020
 B5T  plan-2  H11  0.020
 B5T  plan-2  H12  0.020
 B5T  plan-2  H13  0.020
 B5T  plan-2  H14  0.020
 B5T  plan-3  CAH  0.020
 B5T  plan-3  CAK  0.020
 B5T  plan-3  CAS  0.020
 B5T  plan-3  CAR  0.020
 B5T  plan-3  CAL  0.020
 B5T  plan-3  NAM  0.020
 B5T  plan-3  CAN  0.020
 B5T  plan-3  NAO  0.020
 B5T  plan-3  CAP  0.020
 B5T  plan-3  CAQ  0.020
 B5T  plan-3  CAT  0.020
 B5T  plan-3  H7   0.020
 B5T  plan-3  H8   0.020
 B5T  plan-3  H9   0.020
 B5T  plan-3  H10  0.020

