# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:16:27 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3
#
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
 E70  E70  N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide  ligand  43  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E70
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
 E70  CAA   C  CH3   0  -0.445  -0.5305   4.3571   0.0707
 E70  OAS   O  O2    0  -0.457  -0.6289   3.5208  -1.0683
 E70  CAV   C  CR6   0   0.428  -1.0779   2.2739  -0.9163
 E70  CAL   C  CR16  0  -0.324  -1.0806   1.4764  -2.0671
 E70  CAN   C  CR16  0  -0.220  -1.4993   0.1672  -2.0057
 E70  CAM   C  CR16  0  -0.363  -1.5318   1.7433   0.2913
 E70  CAO   C  CR16  0  -0.204  -1.9639   0.4283   0.3496
 E70  CAW   C  CR6   0  -0.242  -1.9386  -0.3576  -0.7916
 E70  SAZ   S  S     0   1.354  -2.3541  -2.0582  -0.6956
 E70  OAB   O  OS    0  -0.639  -3.2255  -2.2554   0.4526
 E70  OAC   O  OS    0  -0.657  -2.7739  -2.5468  -1.9996
 E70  NAR   N  NC1   0  -0.824  -0.8479  -2.7634  -0.4332
 E70  CAX   C  CR6   0   0.081  -0.2937  -2.6253   0.8681
 E70  CAG   C  CR16  0  -0.126  -0.6896  -3.4120   1.9297
 E70  CAE   C  CR16  0  -0.373  -0.1273  -3.2084   3.1847
 E70  CAF   C  CR16  0  -0.049   0.7982  -2.1900   3.3074
 E70  NAP   N  N     0  -0.469   1.2052  -1.4298   2.2975
 E70  CAY   C  CR6   0   0.523   0.6952  -1.6360   1.0891
 E70  NAQ   N  NH1   0  -0.764   1.1425  -0.9067   0.0305
 E70  CAU   C  CR6   0   0.355   1.7455   0.3516  -0.0035
 E70  CAJ   C  CR16  0  -0.337   2.0896   0.8516  -1.2627
 E70  CAH   C  CR16  0  -0.316   2.6168   2.1185  -1.4180
 E70  CAT   C  CR6   0   0.333   2.8309   2.9290  -0.3071
 E70  OAD   O  OH1   0  -0.643   3.3373   4.1679  -0.5086
 E70  CAI   C  CR16  0  -0.375   2.5170   2.4320   0.9503
 E70  CAK   C  CR16  0  -0.295   1.9806   1.1599   1.1062
 E70  HAA   H  HCH3  0   0.262  -0.0889   5.2897  -0.2696
 E70  HAAA  H  HCH3  0   0.236  -1.5114   4.5664   0.5041
 E70  HAAB  H  HCH3  0   0.238   0.1141   3.9178   0.8346
 E70  HAL   H  HCR6  0   0.277  -0.7331   1.8914  -3.0039
 E70  HAN   H  HCR6  0   0.286  -1.4782  -0.4414  -2.9000
 E70  HAM   H  HCR6  0   0.291  -1.5515   2.3353   1.1952
 E70  HAO   H  HCR6  0   0.287  -2.3084   0.0294   1.2939
 E70  HNAR  H  HNC1  0   0.424  -0.8342  -3.7088  -0.8073
 E70  HAG   H  HCR6  0   0.279  -1.4385  -4.1786   1.7787
 E70  HAE   H  HCR6  0   0.268  -0.4113  -3.8095   4.0364
 E70  HAF   H  HCR6  0   0.263   1.2498  -1.9763   4.2700
 E70  HNAQ  H  HNH1  0   0.406   0.8048  -1.2353  -0.8614
 E70  HAJ   H  HCR6  0   0.261   1.9201   0.2466  -2.1456
 E70  HAH   H  HCR6  0   0.259   2.8574   2.4826  -2.4090
 E70  HOAD  H  HOH1  0   0.470   3.4347   4.6283   0.3318
 E70  HAI   H  HCR6  0   0.266   2.6782   3.0395   1.8343
 E70  HAK   H  HCR6  0   0.275   1.7428   0.8130   2.0985

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
 E70  CAA  OAS   single    1.416  0.020  1.416
 E70  OAS  CAV   single    1.334  0.020  1.334
 E70  CAV  CAL   aromatic  1.400  0.020  1.400
 E70  CAV  CAM   aromatic  1.395  0.020  1.395
 E70  CAL  CAN   aromatic  1.376  0.020  1.376
 E70  CAN  CAW   aromatic  1.394  0.020  1.394
 E70  CAM  CAO   aromatic  1.385  0.020  1.385
 E70  CAO  CAW   aromatic  1.386  0.020  1.386
 E70  CAW  SAZ   single    1.753  0.020  1.753
 E70  SAZ  OAB   double    1.455  0.020  1.455
 E70  SAZ  OAC   double    1.454  0.020  1.454
 E70  SAZ  NAR   single    1.684  0.020  1.684
 E70  NAR  CAX   single    1.421  0.020  1.421
 E70  CAX  CAG   aromatic  1.379  0.020  1.379
 E70  CAX  CAY   aromatic  1.416  0.020  1.416
 E70  CAG  CAE   aromatic  1.390  0.020  1.390
 E70  CAE  CAF   aromatic  1.382  0.020  1.382
 E70  CAF  NAP   aromatic  1.328  0.020  1.328
 E70  NAP  CAY   aromatic  1.328  0.020  1.328
 E70  CAY  NAQ   single    1.361  0.020  1.361
 E70  NAQ  CAU   single    1.396  0.020  1.396
 E70  CAU  CAJ   aromatic  1.398  0.020  1.398
 E70  CAU  CAK   aromatic  1.393  0.020  1.393
 E70  CAJ  CAH   aromatic  1.381  0.020  1.381
 E70  CAH  CAT   aromatic  1.392  0.020  1.392
 E70  CAT  OAD   single    1.354  0.020  1.354
 E70  CAT  CAI   aromatic  1.388  0.020  1.388
 E70  CAI  CAK   aromatic  1.389  0.020  1.389
 E70  CAA  HAA   single    0.970  0.020  1.090
 E70  CAA  HAAA  single    0.970  0.020  1.090
 E70  CAA  HAAB  single    0.970  0.020  1.090
 E70  CAL  HAL   single    0.930  0.020  1.080
 E70  CAN  HAN   single    0.930  0.020  1.080
 E70  CAM  HAM   single    0.930  0.020  1.080
 E70  CAO  HAO   single    0.930  0.020  1.080
 E70  NAR  HNAR  single    0.890  0.020  1.040
 E70  CAG  HAG   single    0.930  0.020  1.080
 E70  CAE  HAE   single    0.930  0.020  1.080
 E70  CAF  HAF   single    0.930  0.020  1.080
 E70  NAQ  HNAQ  single    0.860  0.020  1.020
 E70  CAJ  HAJ   single    0.930  0.020  1.080
 E70  CAH  HAH   single    0.930  0.020  1.080
 E70  OAD  HOAD  single    0.850  0.020  0.980
 E70  CAI  HAI   single    0.930  0.020  1.080
 E70  CAK  HAK   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
 E70  HAAB  CAA  HAAA  109.24  3.000
 E70  HAAB  CAA  HAA   108.94  3.000
 E70  HAAA  CAA  HAA   108.95  3.000
 E70  HAAB  CAA  OAS   111.47  3.000
 E70  HAAA  CAA  OAS   111.70  3.000
 E70  HAA   CAA  OAS   106.45  3.000
 E70  CAV   OAS  CAA   118.92  3.000
 E70  CAM   CAV  CAL   119.62  3.000
 E70  CAM   CAV  OAS   124.31  3.000
 E70  CAL   CAV  OAS   116.07  3.000
 E70  HAL   CAL  CAN   120.09  3.000
 E70  HAL   CAL  CAV   119.51  3.000
 E70  CAN   CAL  CAV   120.39  3.000
 E70  HAN   CAN  CAW   120.95  3.000
 E70  HAN   CAN  CAL   119.50  3.000
 E70  CAW   CAN  CAL   119.54  3.000
 E70  HAM   CAM  CAO   118.62  3.000
 E70  HAM   CAM  CAV   121.44  3.000
 E70  CAO   CAM  CAV   119.93  3.000
 E70  HAO   CAO  CAW   121.04  3.000
 E70  HAO   CAO  CAM   119.10  3.000
 E70  CAW   CAO  CAM   119.86  3.000
 E70  SAZ   CAW  CAO   120.04  3.000
 E70  SAZ   CAW  CAN   119.19  3.000
 E70  CAO   CAW  CAN   120.64  3.000
 E70  NAR   SAZ  OAC   104.91  3.000
 E70  NAR   SAZ  OAB   110.86  3.000
 E70  OAC   SAZ  OAB   119.29  3.000
 E70  NAR   SAZ  CAW   101.70  3.000
 E70  OAC   SAZ  CAW   110.19  3.000
 E70  OAB   SAZ  CAW   108.46  3.000
 E70  HNAR  NAR  CAX   114.96  3.000
 E70  HNAR  NAR  SAZ   110.12  3.000
 E70  CAX   NAR  SAZ   116.80  3.000
 E70  CAY   CAX  CAG   118.60  3.000
 E70  CAY   CAX  NAR   118.89  3.000
 E70  CAG   CAX  NAR   122.51  3.000
 E70  HAG   CAG  CAE   120.64  3.000
 E70  HAG   CAG  CAX   119.68  3.000
 E70  CAE   CAG  CAX   119.68  3.000
 E70  HAE   CAE  CAF   121.08  3.000
 E70  HAE   CAE  CAG   121.59  3.000
 E70  CAF   CAE  CAG   117.33  3.000
 E70  HAF   CAF  NAP   115.76  3.000
 E70  HAF   CAF  CAE   120.20  3.000
 E70  NAP   CAF  CAE   124.04  3.000
 E70  CAY   NAP  CAF   119.04  3.000
 E70  NAQ   CAY  NAP   119.89  3.000
 E70  NAQ   CAY  CAX   118.84  3.000
 E70  NAP   CAY  CAX   121.25  3.000
 E70  HNAQ  NAQ  CAU   114.63  3.000
 E70  HNAQ  NAQ  CAY   113.78  3.000
 E70  CAU   NAQ  CAY   130.09  3.000
 E70  CAK   CAU  CAJ   117.94  3.000
 E70  CAK   CAU  NAQ   125.22  3.000
 E70  CAJ   CAU  NAQ   116.80  3.000
 E70  HAJ   CAJ  CAH   118.70  3.000
 E70  HAJ   CAJ  CAU   119.72  3.000
 E70  CAH   CAJ  CAU   121.57  3.000
 E70  HAH   CAH  CAT   120.04  3.000
 E70  HAH   CAH  CAJ   119.75  3.000
 E70  CAT   CAH  CAJ   120.21  3.000
 E70  CAI   CAT  OAD   123.18  3.000
 E70  CAI   CAT  CAH   118.68  3.000
 E70  OAD   CAT  CAH   118.15  3.000
 E70  HOAD  OAD  CAT   110.21  3.000
 E70  HAI   CAI  CAK   118.61  3.000
 E70  HAI   CAI  CAT   120.27  3.000
 E70  CAK   CAI  CAT   121.12  3.000
 E70  HAK   CAK  CAI   118.89  3.000
 E70  HAK   CAK  CAU   120.63  3.000
 E70  CAI   CAK  CAU   120.47  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
 E70  CONST_01  CAW  CAN  CAL  CAV     0.00   0.0  0
 E70  CONST_02  CAW  CAO  CAM  CAV     0.00   0.0  0
 E70  CONST_03  CAO  CAM  CAV  CAL     0.00   0.0  0
 E70  CONST_04  CAO  CAW  CAN  CAL     0.00   0.0  0
 E70  CONST_05  CAM  CAV  CAL  CAN     0.00   0.0  0
 E70  CONST_06  CAM  CAO  CAW  CAN     0.00   0.0  0
 E70  CONST_07  CAF  CAE  CAG  CAX     0.00   0.0  0
 E70  CONST_08  CAF  NAP  CAY  CAX     0.00   0.0  0
 E70  CONST_09  NAP  CAY  CAX  CAG     0.00   0.0  0
 E70  CONST_10  NAP  CAF  CAE  CAG     0.00   0.0  0
 E70  CONST_11  CAY  CAX  CAG  CAE     0.00   0.0  0
 E70  CONST_12  CAY  NAP  CAF  CAE     0.00   0.0  0
 E70  CONST_13  CAT  CAH  CAJ  CAU     0.00   0.0  0
 E70  CONST_14  CAT  CAI  CAK  CAU     0.00   0.0  0
 E70  CONST_15  CAI  CAK  CAU  CAJ     0.00   0.0  0
 E70  CONST_16  CAI  CAT  CAH  CAJ     0.00   0.0  0
 E70  CONST_17  CAK  CAU  CAJ  CAH     0.00   0.0  0
 E70  CONST_18  CAK  CAI  CAT  CAH     0.00   0.0  0
 E70  CONST_19  CAN  CAL  CAV  OAS   180.00   0.0  0
 E70  CONST_20  CAO  CAM  CAV  OAS   180.00   0.0  0
 E70  CONST_21  SAZ  CAW  CAN  CAL   180.00   0.0  0
 E70  CONST_22  SAZ  CAW  CAO  CAM   180.00   0.0  0
 E70  CONST_23  CAE  CAG  CAX  NAR   180.00   0.0  0
 E70  CONST_24  NAP  CAY  CAX  NAR   180.00   0.0  0
 E70  CONST_25  NAQ  CAY  CAX  CAG   180.00   0.0  0
 E70  CONST_26  NAQ  CAY  NAP  CAF   180.00   0.0  0
 E70  CONST_27  CAH  CAJ  CAU  NAQ   180.00   0.0  0
 E70  CONST_28  CAI  CAK  CAU  NAQ   180.00   0.0  0
 E70  CONST_29  OAD  CAT  CAH  CAJ   180.00   0.0  0
 E70  CONST_30  CAK  CAI  CAT  OAD   180.00   0.0  0
 E70  CONST_31  HAN  CAN  CAL  CAV   180.00   0.0  0
 E70  CONST_32  HAO  CAO  CAM  CAV   180.00   0.0  0
 E70  CONST_33  HAM  CAM  CAV  CAL   180.00   0.0  0
 E70  CONST_34  HAL  CAL  CAV  CAM   180.00   0.0  0
 E70  CONST_35  HAE  CAE  CAG  CAX   180.00   0.0  0
 E70  CONST_36  HAF  CAF  CAE  CAG   180.00   0.0  0
 E70  CONST_37  HAG  CAG  CAE  CAF   180.00   0.0  0
 E70  CONST_38  HAH  CAH  CAJ  CAU   180.00   0.0  0
 E70  CONST_39  HAI  CAI  CAK  CAU   180.00   0.0  0
 E70  CONST_40  HAK  CAK  CAU  CAJ   180.00   0.0  0
 E70  CONST_41  HAJ  CAJ  CAH  CAT   180.00   0.0  0
 E70  Var_01    CAU  NAQ  CAY  CAX   157.03  30.0  2
 E70  Var_02    CAJ  CAU  NAQ  CAY  -179.47  30.0  2
 E70  Var_03    CAL  CAV  OAS  CAA  -176.57  30.0  2
 E70  Var_04    OAB  SAZ  CAW  CAN  -158.97  30.0  2
 E70  Var_05    CAX  NAR  SAZ  CAW    74.89  30.0  3
 E70  Var_06    HAA  CAA  OAS  CAV   176.46  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
 E70  plan-1  OAS   0.020
 E70  plan-1  CAV   0.020
 E70  plan-1  CAL   0.020
 E70  plan-1  CAN   0.020
 E70  plan-1  CAM   0.020
 E70  plan-1  CAO   0.020
 E70  plan-1  CAW   0.020
 E70  plan-1  SAZ   0.020
 E70  plan-1  HAL   0.020
 E70  plan-1  HAN   0.020
 E70  plan-1  HAM   0.020
 E70  plan-1  HAO   0.020
 E70  plan-2  NAR   0.020
 E70  plan-2  CAX   0.020
 E70  plan-2  CAG   0.020
 E70  plan-2  CAE   0.020
 E70  plan-2  CAF   0.020
 E70  plan-2  NAP   0.020
 E70  plan-2  CAY   0.020
 E70  plan-2  NAQ   0.020
 E70  plan-2  HAG   0.020
 E70  plan-2  HAE   0.020
 E70  plan-2  HAF   0.020
 E70  plan-3  NAQ   0.020
 E70  plan-3  CAU   0.020
 E70  plan-3  CAJ   0.020
 E70  plan-3  CAH   0.020
 E70  plan-3  CAT   0.020
 E70  plan-3  OAD   0.020
 E70  plan-3  CAI   0.020
 E70  plan-3  CAK   0.020
 E70  plan-3  HAJ   0.020
 E70  plan-3  HAH   0.020
 E70  plan-3  HAI   0.020
 E70  plan-3  HAK   0.020
 E70  plan-4  SAZ   0.020
 E70  plan-4  NAR   0.020
 E70  plan-4  CAX   0.020
 E70  plan-4  HNAR  0.020

