# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:36:24 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-{6-[5-(methylsulfonyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O
#
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
 7L0  7L0  N-{6-[5-(methylsulfonyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl}acetamide  ligand  36  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7L0
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
 7L0  CAV   C  CH3   0  -0.788   7.9775  -0.2085   0.7246
 7L0  CAU   C  C     0   0.504   6.7072   0.3217   0.1139
 7L0  OAW   O  O     0  -0.444   6.6845   1.2607  -0.6514
 7L0  NAT   N  NH1   0  -0.733   5.5830  -0.3404   0.5306
 7L0  CAN   C  CR5   0   0.578   4.2783  -0.0844   0.1834
 7L0  NAO   N  N     0  -0.502   3.8609   0.9340  -0.5751
 7L0  NAM   N  N     0  -0.333   3.3392  -0.9043   0.6321
 7L0  NAD   N  N     0  -0.370   2.2300  -0.3656   0.1144
 7L0  CAC   C  CR16  0   0.035   0.9759  -0.8306   0.2815
 7L0  CAE   C  CR56  0   0.592   2.5475   0.7485  -0.6158
 7L0  CAF   C  CR16  0  -0.404   1.5069   1.4563  -1.2363
 7L0  CAG   C  CR16  0  -0.173   0.2295   0.9983  -1.0851
 7L0  CAB   C  CR6   0  -0.073  -0.0562  -0.1624  -0.3199
 7L0  CAA   C  CR6   0   0.005  -1.4368  -0.6445  -0.1691
 7L0  CAL   C  CR16  0  -0.171  -2.5037   0.2382  -0.0509
 7L0  CAH   C  CR16  0  -0.069  -1.7340  -2.0087  -0.1493
 7L0  NAI   N  N     0  -0.387  -2.9532  -2.5024  -0.0002
 7L0  CAJ   C  CR16  0  -0.028  -3.9667  -1.6575   0.1182
 7L0  CAK   C  CR6   0  -0.280  -3.7784  -0.2834   0.0837
 7L0  SAP   S  S     0   1.220  -5.1700   0.8113   0.2235
 7L0  CAQ   C  CH3   0  -0.790  -5.6799   1.0445  -1.4621
 7L0  OAS   O  OS    0  -0.660  -6.2294   0.1077   0.9393
 7L0  OAR   O  OS    0  -0.659  -4.6854   2.0863   0.7434
 7L0  HAV1  H  HCH3  0   0.281   8.2270   0.3896   1.6031
 7L0  HAV2  H  HCH3  0   0.259   7.9030  -1.2478   1.0400
 7L0  HAV3  H  HCH3  0   0.272   8.7949  -0.1105   0.0140
 7L0  HAC   H  HCR6  0   0.324   0.8667  -1.7055   0.9057
 7L0  HAF   H  HCR6  0   0.293   1.7323   2.3348  -1.8228
 7L0  HAG   H  HCR6  0   0.283  -0.5800   1.5220  -1.5761
 7L0  HAL   H  HCR6  0   0.302  -2.3408   1.3086  -0.0473
 7L0  HAH   H  HCR6  0   0.282  -0.9389  -2.7354  -0.2760
 7L0  HAJ   H  HCR6  0   0.296  -4.9535  -2.0874   0.2414
 7L0  HAQ1  H  HCH3  0   0.299  -5.9728   0.0875  -1.8875
 7L0  HAQ2  H  HCH3  0   0.316  -6.5307   1.7255  -1.4513
 7L0  HAQ3  H  HCH3  0   0.299  -4.8607   1.4780  -2.0302
 7L0  HAT   H  HNH1  0   0.423   5.7074  -1.1277   1.1493

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
 7L0  CAV  CAU   single    1.506  0.020  1.506
 7L0  CAU  OAW   double    1.212  0.020  1.212
 7L0  CAU  NAT   single    1.370  0.020  1.370
 7L0  NAT  CAN   single    1.374  0.020  1.374
 7L0  CAN  NAO   aromatic  1.337  0.020  1.337
 7L0  CAN  NAM   aromatic  1.325  0.020  1.325
 7L0  NAO  CAE   aromatic  1.327  0.020  1.327
 7L0  NAM  NAD   aromatic  1.337  0.020  1.337
 7L0  NAD  CAC   aromatic  1.348  0.020  1.348
 7L0  NAD  CAE   aromatic  1.369  0.020  1.369
 7L0  CAC  CAB   aromatic  1.369  0.020  1.369
 7L0  CAE  CAF   aromatic  1.403  0.020  1.403
 7L0  CAF  CAG   aromatic  1.365  0.020  1.365
 7L0  CAG  CAB   aromatic  1.419  0.020  1.419
 7L0  CAB  CAA   single    1.470  0.020  1.470
 7L0  CAA  CAL   aromatic  1.390  0.020  1.390
 7L0  CAA  CAH   aromatic  1.396  0.020  1.396
 7L0  CAL  CAK   aromatic  1.384  0.020  1.384
 7L0  CAH  NAI   aromatic  1.324  0.020  1.324
 7L0  NAI  CAJ   aromatic  1.325  0.020  1.325
 7L0  CAJ  CAK   aromatic  1.387  0.020  1.387
 7L0  CAK  SAP   single    1.776  0.020  1.776
 7L0  SAP  CAQ   single    1.776  0.020  1.776
 7L0  SAP  OAS   double    1.459  0.020  1.459
 7L0  SAP  OAR   double    1.460  0.020  1.460
 7L0  CAV  HAV1  single    0.970  0.020  1.090
 7L0  CAV  HAV2  single    0.970  0.020  1.090
 7L0  CAV  HAV3  single    0.970  0.020  1.090
 7L0  CAC  HAC   single    0.930  0.020  1.080
 7L0  CAF  HAF   single    0.930  0.020  1.080
 7L0  CAG  HAG   single    0.930  0.020  1.080
 7L0  CAL  HAL   single    0.930  0.020  1.080
 7L0  CAH  HAH   single    0.930  0.020  1.080
 7L0  CAJ  HAJ   single    0.930  0.020  1.080
 7L0  NAT  HAT   single    0.860  0.020  1.020
 7L0  CAQ  HAQ1  single    0.970  0.020  1.090
 7L0  CAQ  HAQ2  single    0.970  0.020  1.090
 7L0  CAQ  HAQ3  single    0.970  0.020  1.090

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
 7L0  HAV3  CAV  HAV2  109.08  3.000
 7L0  HAV3  CAV  HAV1  107.74  3.000
 7L0  HAV2  CAV  HAV1  107.79  3.000
 7L0  HAV3  CAV  CAU   109.72  3.000
 7L0  HAV2  CAV  CAU   113.32  3.000
 7L0  HAV1  CAV  CAU   109.04  3.000
 7L0  NAT   CAU  OAW   123.47  3.000
 7L0  NAT   CAU  CAV   113.50  3.000
 7L0  OAW   CAU  CAV   123.01  3.000
 7L0  HAT   NAT  CAN   114.67  3.000
 7L0  HAT   NAT  CAU   117.56  3.000
 7L0  CAN   NAT  CAU   127.76  3.000
 7L0  NAM   CAN  NAO   116.25  3.000
 7L0  NAM   CAN  NAT   118.17  3.000
 7L0  NAO   CAN  NAT   125.58  3.000
 7L0  CAE   NAO  CAN   102.71  3.000
 7L0  NAD   NAM  CAN   101.98  3.000
 7L0  CAE   NAD  CAC   124.23  3.000
 7L0  CAE   NAD  NAM   109.99  3.000
 7L0  CAC   NAD  NAM   125.78  3.000
 7L0  HAC   CAC  CAB   124.96  3.000
 7L0  HAC   CAC  NAD   116.43  3.000
 7L0  CAB   CAC  NAD   118.60  3.000
 7L0  CAF   CAE  NAD   118.31  3.000
 7L0  CAF   CAE  NAO   132.61  3.000
 7L0  NAD   CAE  NAO   109.08  3.000
 7L0  HAF   CAF  CAG   121.88  3.000
 7L0  HAF   CAF  CAE   119.71  3.000
 7L0  CAG   CAF  CAE   118.40  3.000
 7L0  HAG   CAG  CAB   119.33  3.000
 7L0  HAG   CAG  CAF   119.17  3.000
 7L0  CAB   CAG  CAF   121.49  3.000
 7L0  CAA   CAB  CAG   120.83  3.000
 7L0  CAA   CAB  CAC   120.20  3.000
 7L0  CAG   CAB  CAC   118.97  3.000
 7L0  CAH   CAA  CAL   117.12  3.000
 7L0  CAH   CAA  CAB   121.45  3.000
 7L0  CAL   CAA  CAB   121.42  3.000
 7L0  HAL   CAL  CAK   120.72  3.000
 7L0  HAL   CAL  CAA   120.85  3.000
 7L0  CAK   CAL  CAA   118.42  3.000
 7L0  HAH   CAH  NAI   116.01  3.000
 7L0  HAH   CAH  CAA   119.79  3.000
 7L0  NAI   CAH  CAA   124.19  3.000
 7L0  CAJ   NAI  CAH   118.48  3.000
 7L0  HAJ   CAJ  CAK   121.30  3.000
 7L0  HAJ   CAJ  NAI   116.99  3.000
 7L0  CAK   CAJ  NAI   121.71  3.000
 7L0  SAP   CAK  CAJ   120.14  3.000
 7L0  SAP   CAK  CAL   119.81  3.000
 7L0  CAJ   CAK  CAL   120.05  3.000
 7L0  OAR   SAP  OAS   119.17  3.000
 7L0  OAR   SAP  CAQ   108.58  3.000
 7L0  OAS   SAP  CAQ   108.68  3.000
 7L0  OAR   SAP  CAK   107.84  3.000
 7L0  OAS   SAP  CAK   108.07  3.000
 7L0  CAQ   SAP  CAK   103.36  3.000
 7L0  HAQ3  CAQ  HAQ2  110.14  3.000
 7L0  HAQ3  CAQ  HAQ1  110.46  3.000
 7L0  HAQ2  CAQ  HAQ1  110.09  3.000
 7L0  HAQ3  CAQ  SAP   109.39  3.000
 7L0  HAQ2  CAQ  SAP   107.26  3.000
 7L0  HAQ1  CAQ  SAP   109.45  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
 7L0  CONST_01  NAD   CAE  NAO  CAN    0.00   0.0  0
 7L0  CONST_02  CAF   CAE  NAO  CAN  180.00   0.0  0
 7L0  CONST_03  CAC   NAD  NAM  CAN  180.00   0.0  0
 7L0  CONST_04  CAE   NAD  NAM  CAN    0.00   0.0  0
 7L0  CONST_05  NAD   NAM  CAN  NAO    0.00   0.0  0
 7L0  CONST_06  NAM   NAD  CAE  NAO    0.00   0.0  0
 7L0  CONST_07  CAC   NAD  CAE  NAO  180.00   0.0  0
 7L0  CONST_08  CAG   CAF  CAE  NAO  180.00   0.0  0
 7L0  CONST_09  CAE   NAO  CAN  NAM    0.00   0.0  0
 7L0  CONST_10  CAB   CAC  NAD  NAM  180.00   0.0  0
 7L0  CONST_11  CAF   CAE  NAD  NAM  180.00   0.0  0
 7L0  CONST_12  CAG   CAB  CAC  NAD    0.00   0.0  0
 7L0  CONST_13  CAA   CAB  CAC  NAD  180.00   0.0  0
 7L0  CONST_14  CAG   CAF  CAE  NAD    0.00   0.0  0
 7L0  CONST_15  CAF   CAE  NAD  CAC    0.00   0.0  0
 7L0  CONST_16  CAF   CAG  CAB  CAC    0.00   0.0  0
 7L0  CONST_19  CAB   CAC  NAD  CAE    0.00   0.0  0
 7L0  CONST_20  CAB   CAG  CAF  CAE    0.00   0.0  0
 7L0  CONST_21  CAA   CAB  CAG  CAF  180.00   0.0  0
 7L0  CONST_24  CAK   CAL  CAA  CAB  180.00   0.0  0
 7L0  CONST_25  NAI   CAH  CAA  CAB  180.00   0.0  0
 7L0  CONST_26  CAJ   CAK  CAL  CAA    0.00   0.0  0
 7L0  CONST_27  CAJ   NAI  CAH  CAA    0.00   0.0  0
 7L0  CONST_28  NAI   CAH  CAA  CAL    0.00   0.0  0
 7L0  CONST_29  NAI   CAJ  CAK  CAL    0.00   0.0  0
 7L0  CONST_30  CAK   CAL  CAA  CAH    0.00   0.0  0
 7L0  CONST_31  CAK   CAJ  NAI  CAH    0.00   0.0  0
 7L0  CONST_32  CAE   NAO  CAN  NAT  180.00   0.0  0
 7L0  CONST_33  NAD   NAM  CAN  NAT  180.00   0.0  0
 7L0  CONST_34  SAP   CAK  CAL  CAA  180.00   0.0  0
 7L0  CONST_35  SAP   CAK  CAJ  NAI  180.00   0.0  0
 7L0  CONST_36  HAF   CAF  CAE  NAO    0.00   0.0  0
 7L0  CONST_37  HAC   CAC  NAD  NAM    0.00   0.0  0
 7L0  CONST_38  HAG   CAG  CAB  CAC  180.00   0.0  0
 7L0  CONST_39  HAL   CAL  CAA  CAB    0.00   0.0  0
 7L0  CONST_40  HAH   CAH  CAA  CAB    0.00   0.0  0
 7L0  CONST_41  HAJ   CAJ  CAK  CAL  180.00   0.0  0
 7L0  CONST_42  NAO   CAN  NAT  CAU    0.00   0.0  0
 7L0  CONST_43  NAM   CAN  NAT  CAU  180.00   0.0  0
 7L0  CONST_44  HAT   NAT  CAN  NAO  180.00   0.0  0
 7L0  CONST_45  CAN   NAT  CAU  CAV  180.00   0.0  0
 7L0  CONST_46  CAN   NAT  CAU  OAW    0.00   0.0  0
 7L0  Var_01    CAQ   SAP  CAK  CAL   90.53  30.0  2
 7L0  Var_02    HAQ1  CAQ  SAP  CAK   61.40  30.0  3
 7L0  Var_03    HAV1  CAV  CAU  OAW   83.50  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
 7L0  plan-1  CAB  0.020
 7L0  plan-1  CAA  0.020
 7L0  plan-1  CAL  0.020
 7L0  plan-1  CAH  0.020
 7L0  plan-1  NAI  0.020
 7L0  plan-1  CAJ  0.020
 7L0  plan-1  CAK  0.020
 7L0  plan-1  SAP  0.020
 7L0  plan-1  HAL  0.020
 7L0  plan-1  HAH  0.020
 7L0  plan-1  HAJ  0.020
 7L0  plan-2  NAT  0.020
 7L0  plan-2  CAN  0.020
 7L0  plan-2  NAO  0.020
 7L0  plan-2  NAM  0.020
 7L0  plan-2  NAD  0.020
 7L0  plan-2  CAC  0.020
 7L0  plan-2  CAE  0.020
 7L0  plan-2  CAF  0.020
 7L0  plan-2  CAG  0.020
 7L0  plan-2  CAB  0.020
 7L0  plan-2  CAA  0.020
 7L0  plan-2  HAC  0.020
 7L0  plan-2  HAF  0.020
 7L0  plan-2  HAG  0.020
 7L0  plan-3  CAV  0.020
 7L0  plan-3  CAU  0.020
 7L0  plan-3  OAW  0.020
 7L0  plan-3  NAT  0.020
 7L0  plan-3  CAN  0.020
 7L0  plan-3  HAT  0.020

