# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 18:01:06 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)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
 2CB  2CB  6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide  ligand  57  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2CB
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
 2CB  CAN   C  CH2   0  -0.286  -6.1964  -1.4332  -0.7599
 2CB  CAL   C  CH2   0  -0.285  -7.3692  -1.6117   0.1844
 2CB  NAY   N  NT    0  -0.411  -7.9885  -0.3361   0.4784
 2CB  CAC   C  CH3   0  -0.517  -9.1395  -0.4846   1.3379
 2CB  CAM   C  CH2   0  -0.280  -7.0125   0.5740   1.0394
 2CB  CAO   C  CH2   0  -0.296  -5.8352   0.7544   0.0990
 2CB  NAZ   N  NT    0  -0.426  -5.2146  -0.5252  -0.1952
 2CB  CAK   C  CH2   0  -0.295  -4.0564  -0.4126  -1.0541
 2CB  CAJ   C  CH2   0  -0.276  -2.8838   0.2709  -0.3635
 2CB  NAR   N  NH1   0  -0.653  -1.7010   0.1313  -1.1809
 2CB  CAU   C  CR6   0   0.524  -0.4971   0.6350  -0.8704
 2CB  CAG   C  CR16  0  -0.390  -0.3086   1.5135   0.2212
 2CB  CAH   C  CR16  0  -0.133   0.9555   1.9769   0.4788
 2CB  NAP   N  N     0  -0.457   0.5208   0.2620  -1.6610
 2CB  CAI   C  CR16  0  -0.031   1.7301   0.7165  -1.4009
 2CB  CAV   C  CR6   0  -0.322   2.0100   1.5732  -0.3434
 2CB  SBB   S  S     0   1.360   3.6579   2.0413   0.0123
 2CB  OAE   O  OS    0  -0.651   4.4243   1.9175  -1.2157
 2CB  OAF   O  OS    0  -0.662   3.6425   3.2956   0.7484
 2CB  NAS   N  NC1   0  -0.817   4.2723   0.9143   1.0706
 2CB  CAX   C  CR5   0  -0.086   4.3471  -0.4240   0.6463
 2CB  CAW   C  CR5   0   0.457   3.3889  -1.4165   0.7768
 2CB  CAB   C  CH3   0  -0.750   2.0339  -1.3853   1.3812
 2CB  NBA   N  NR5   0  -0.328   3.9427  -2.5160   0.2393
 2CB  CAD   C  CH3   0  -0.519   3.3262  -3.8077   0.0600
 2CB  NAQ   N  N     0  -0.309   5.1737  -2.2986  -0.2393
 2CB  CAT   C  CR5   0   0.288   5.4446  -1.0332   0.0069
 2CB  CAA   C  CH3   0  -0.732   6.7490  -0.4197  -0.3614
 2CB  HAN1  H  HCH2  0   0.239  -5.7274  -2.4050  -0.9308
 2CB  HAN2  H  HCH2  0   0.193  -6.5684  -1.0768  -1.7360
 2CB  HAL1  H  HCH2  0   0.236  -8.1062  -2.2680  -0.2849
 2CB  HAL2  H  HCH2  0   0.189  -7.0212  -2.1188   1.1020
 2CB  HAC1  H  HCH3  0   0.191  -8.8942  -0.9152   2.3216
 2CB  HAC2  H  HCH3  0   0.232  -9.6067   0.4867   1.5086
 2CB  HAC3  H  HCH3  0   0.232  -9.8788  -1.1336   0.8660
 2CB  HAM1  H  HCH2  0   0.236  -7.4834   1.5457   1.2083
 2CB  HAM2  H  HCH2  0   0.188  -6.6406   0.2220   2.0183
 2CB  HAO1  H  HCH2  0   0.195  -6.1746   1.2609  -0.8212
 2CB  HAO2  H  HCH2  0   0.241  -5.1144   1.4149   0.5836
 2CB  HAK1  H  HCH2  0   0.243  -3.7466  -1.4266  -1.3246
 2CB  HAK2  H  HCH2  0   0.210  -4.2840   0.1112  -1.9978
 2CB  HAJ1  H  HCH2  0   0.245  -3.0927   1.3318  -0.2065
 2CB  HAJ2  H  HCH2  0   0.238  -2.7360  -0.1822   0.6233
 2CB  HAR   H  HNH1  0   0.392  -1.7063  -0.5574  -1.9174
 2CB  HAG   H  HCR6  0   0.287  -1.1351   1.8171   0.8472
 2CB  HAH   H  HCR6  0   0.292   1.1202   2.6476   1.3119
 2CB  HAI   H  HCR6  0   0.283   2.5182   0.3859  -2.0680
 2CB  HAS   H  HNC1  0   0.413   3.9892   1.0826   2.0296
 2CB  HAB1  H  HCH3  0   0.262   1.2540  -1.5266   0.6303
 2CB  HAB2  H  HCH3  0   0.272   1.9104  -2.1604   2.1385
 2CB  HAB3  H  HCH3  0   0.257   1.8558  -0.4261   1.8618
 2CB  HAD1  H  HCH3  0   0.256   2.8419  -3.8802  -0.9138
 2CB  HAD2  H  HCH3  0   0.266   4.0874  -4.5789   0.1379
 2CB  HAD3  H  HCH3  0   0.259   2.5811  -3.9741   0.8336
 2CB  HAA1  H  HCH3  0   0.243   7.2025   0.0810   0.4945
 2CB  HAA2  H  HCH3  0   0.245   7.4425  -1.1782  -0.7203
 2CB  HAA3  H  HCH3  0   0.250   6.6264   0.3284  -1.1435

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
 2CB  CAN  CAL   single    1.516  0.020  1.516
 2CB  CAN  NAZ   single    1.452  0.020  1.452
 2CB  CAL  NAY   single    1.448  0.020  1.448
 2CB  NAY  CAC   single    1.444  0.020  1.444
 2CB  NAY  CAM   single    1.448  0.020  1.448
 2CB  CAM  CAO   single    1.518  0.020  1.518
 2CB  CAO  NAZ   single    1.452  0.020  1.452
 2CB  NAZ  CAK   single    1.446  0.020  1.446
 2CB  CAK  CAJ   single    1.523  0.020  1.523
 2CB  CAJ  NAR   single    1.445  0.020  1.445
 2CB  NAR  CAU   single    1.341  0.020  1.341
 2CB  CAU  CAG   aromatic  1.414  0.020  1.414
 2CB  CAU  NAP   aromatic  1.342  0.020  1.342
 2CB  CAG  CAH   aromatic  1.371  0.020  1.371
 2CB  CAH  CAV   aromatic  1.397  0.020  1.397
 2CB  NAP  CAI   aromatic  1.318  0.020  1.318
 2CB  CAI  CAV   aromatic  1.389  0.020  1.389
 2CB  CAV  SBB   single    1.750  0.020  1.750
 2CB  SBB  OAE   double    1.453  0.020  1.453
 2CB  SBB  OAF   double    1.454  0.020  1.454
 2CB  SBB  NAS   single    1.664  0.020  1.664
 2CB  NAS  CAX   single    1.406  0.020  1.406
 2CB  CAX  CAW   aromatic  1.386  0.020  1.386
 2CB  CAX  CAT   aromatic  1.409  0.020  1.409
 2CB  CAW  CAB   single    1.484  0.020  1.484
 2CB  CAW  NBA   aromatic  1.343  0.020  1.343
 2CB  NBA  CAD   single    1.442  0.020  1.442
 2CB  NBA  NAQ   aromatic  1.339  0.020  1.339
 2CB  NAQ  CAT   aromatic  1.317  0.020  1.317
 2CB  CAT  CAA   single    1.488  0.020  1.488
 2CB  CAN  HAN1  single    0.970  0.020  1.090
 2CB  CAN  HAN2  single    0.970  0.020  1.090
 2CB  CAL  HAL1  single    0.970  0.020  1.090
 2CB  CAL  HAL2  single    0.970  0.020  1.090
 2CB  CAC  HAC1  single    0.970  0.020  1.090
 2CB  CAC  HAC2  single    0.970  0.020  1.090
 2CB  CAC  HAC3  single    0.970  0.020  1.090
 2CB  CAM  HAM1  single    0.970  0.020  1.090
 2CB  CAM  HAM2  single    0.970  0.020  1.090
 2CB  CAO  HAO1  single    0.970  0.020  1.090
 2CB  CAO  HAO2  single    0.970  0.020  1.090
 2CB  CAK  HAK1  single    0.970  0.020  1.090
 2CB  CAK  HAK2  single    0.970  0.020  1.090
 2CB  CAJ  HAJ1  single    0.970  0.020  1.090
 2CB  CAJ  HAJ2  single    0.970  0.020  1.090
 2CB  NAR  HAR   single    0.860  0.020  1.020
 2CB  CAG  HAG   single    0.930  0.020  1.080
 2CB  CAH  HAH   single    0.930  0.020  1.080
 2CB  CAI  HAI   single    0.930  0.020  1.080
 2CB  NAS  HAS   single    0.890  0.020  1.040
 2CB  CAB  HAB1  single    0.970  0.020  1.090
 2CB  CAB  HAB2  single    0.970  0.020  1.090
 2CB  CAB  HAB3  single    0.970  0.020  1.090
 2CB  CAD  HAD1  single    0.970  0.020  1.090
 2CB  CAD  HAD2  single    0.970  0.020  1.090
 2CB  CAD  HAD3  single    0.970  0.020  1.090
 2CB  CAA  HAA1  single    0.970  0.020  1.090
 2CB  CAA  HAA2  single    0.970  0.020  1.090
 2CB  CAA  HAA3  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
 2CB  HAN2  CAN  HAN1  107.07  3.000
 2CB  HAN2  CAN  NAZ   111.72  3.000
 2CB  HAN1  CAN  NAZ   109.08  3.000
 2CB  HAN2  CAN  CAL   109.15  3.000
 2CB  HAN1  CAN  CAL   108.95  3.000
 2CB  NAZ   CAN  CAL   110.77  3.000
 2CB  HAL2  CAL  HAL1  107.07  3.000
 2CB  HAL2  CAL  NAY   111.74  3.000
 2CB  HAL1  CAL  NAY   109.13  3.000
 2CB  HAL2  CAL  CAN   109.13  3.000
 2CB  HAL1  CAL  CAN   108.96  3.000
 2CB  NAY   CAL  CAN   110.70  3.000
 2CB  CAM   NAY  CAC   111.79  3.000
 2CB  CAM   NAY  CAL   110.13  3.000
 2CB  CAC   NAY  CAL   111.79  3.000
 2CB  HAC3  CAC  HAC2  107.88  3.000
 2CB  HAC3  CAC  HAC1  107.74  3.000
 2CB  HAC2  CAC  HAC1  107.68  3.000
 2CB  HAC3  CAC  NAY   110.10  3.000
 2CB  HAC2  CAC  NAY   110.05  3.000
 2CB  HAC1  CAC  NAY   113.21  3.000
 2CB  HAM2  CAM  HAM1  106.95  3.000
 2CB  HAM2  CAM  CAO   109.01  3.000
 2CB  HAM1  CAM  CAO   108.93  3.000
 2CB  HAM2  CAM  NAY   111.72  3.000
 2CB  HAM1  CAM  NAY   109.17  3.000
 2CB  CAO   CAM  NAY   110.95  3.000
 2CB  HAO2  CAO  HAO1  107.20  3.000
 2CB  HAO2  CAO  NAZ   109.94  3.000
 2CB  HAO1  CAO  NAZ   111.52  3.000
 2CB  HAO2  CAO  CAM   108.01  3.000
 2CB  HAO1  CAO  CAM   109.43  3.000
 2CB  NAZ   CAO  CAM   110.63  3.000
 2CB  CAK   NAZ  CAO   113.20  3.000
 2CB  CAK   NAZ  CAN   111.06  3.000
 2CB  CAO   NAZ  CAN   109.93  3.000
 2CB  HAK2  CAK  HAK1  106.68  3.000
 2CB  HAK2  CAK  CAJ   109.50  3.000
 2CB  HAK1  CAK  CAJ   108.06  3.000
 2CB  HAK2  CAK  NAZ   112.32  3.000
 2CB  HAK1  CAK  NAZ   107.54  3.000
 2CB  CAJ   CAK  NAZ   112.47  3.000
 2CB  HAJ2  CAJ  HAJ1  107.33  3.000
 2CB  HAJ2  CAJ  NAR   111.05  3.000
 2CB  HAJ1  CAJ  NAR   109.37  3.000
 2CB  HAJ2  CAJ  CAK   109.07  3.000
 2CB  HAJ1  CAJ  CAK   110.72  3.000
 2CB  NAR   CAJ  CAK   109.30  3.000
 2CB  HAR   NAR  CAU   115.48  3.000
 2CB  HAR   NAR  CAJ   118.36  3.000
 2CB  CAU   NAR  CAJ   124.58  3.000
 2CB  NAP   CAU  CAG   121.77  3.000
 2CB  NAP   CAU  NAR   116.11  3.000
 2CB  CAG   CAU  NAR   122.12  3.000
 2CB  HAG   CAG  CAH   120.11  3.000
 2CB  HAG   CAG  CAU   121.33  3.000
 2CB  CAH   CAG  CAU   118.56  3.000
 2CB  HAH   CAH  CAV   121.16  3.000
 2CB  HAH   CAH  CAG   119.64  3.000
 2CB  CAV   CAH  CAG   119.20  3.000
 2CB  CAI   NAP  CAU   118.95  3.000
 2CB  HAI   CAI  CAV   120.66  3.000
 2CB  HAI   CAI  NAP   116.14  3.000
 2CB  CAV   CAI  NAP   123.21  3.000
 2CB  SBB   CAV  CAI   120.62  3.000
 2CB  SBB   CAV  CAH   120.94  3.000
 2CB  CAI   CAV  CAH   118.30  3.000
 2CB  NAS   SBB  OAF   105.43  3.000
 2CB  NAS   SBB  OAE   106.57  3.000
 2CB  OAF   SBB  OAE   120.46  3.000
 2CB  NAS   SBB  CAV   107.21  3.000
 2CB  OAF   SBB  CAV   108.88  3.000
 2CB  OAE   SBB  CAV   107.59  3.000
 2CB  HAS   NAS  CAX   117.27  3.000
 2CB  HAS   NAS  SBB   112.71  3.000
 2CB  CAX   NAS  SBB   118.20  3.000
 2CB  CAT   CAX  CAW   105.76  3.000
 2CB  CAT   CAX  NAS   126.17  3.000
 2CB  CAW   CAX  NAS   128.07  3.000
 2CB  NBA   CAW  CAB   123.82  3.000
 2CB  NBA   CAW  CAX   105.28  3.000
 2CB  CAB   CAW  CAX   130.89  3.000
 2CB  HAB3  CAB  HAB2  107.55  3.000
 2CB  HAB3  CAB  HAB1  107.52  3.000
 2CB  HAB2  CAB  HAB1  107.74  3.000
 2CB  HAB3  CAB  CAW   110.36  3.000
 2CB  HAB2  CAB  CAW   111.79  3.000
 2CB  HAB1  CAB  CAW   111.68  3.000
 2CB  NAQ   NBA  CAD   119.61  3.000
 2CB  NAQ   NBA  CAW   112.91  3.000
 2CB  CAD   NBA  CAW   127.34  3.000
 2CB  HAD3  CAD  HAD2  108.70  3.000
 2CB  HAD3  CAD  HAD1  108.73  3.000
 2CB  HAD2  CAD  HAD1  109.15  3.000
 2CB  HAD3  CAD  NBA   109.98  3.000
 2CB  HAD2  CAD  NBA   109.10  3.000
 2CB  HAD1  CAD  NBA   111.13  3.000
 2CB  CAT   NAQ  NBA   106.16  3.000
 2CB  CAA   CAT  NAQ   122.02  3.000
 2CB  CAA   CAT  CAX   128.10  3.000
 2CB  NAQ   CAT  CAX   109.88  3.000
 2CB  HAA3  CAA  HAA2  108.27  3.000
 2CB  HAA3  CAA  HAA1  107.16  3.000
 2CB  HAA2  CAA  HAA1  108.29  3.000
 2CB  HAA3  CAA  CAT   111.24  3.000
 2CB  HAA2  CAA  CAT   110.66  3.000
 2CB  HAA1  CAA  CAT   111.08  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
 2CB  CONST_01  CAV   CAH  CAG  CAU     0.00   0.0  0
 2CB  CONST_02  CAV   CAI  NAP  CAU     0.00   0.0  0
 2CB  CONST_03  CAI   NAP  CAU  CAG     0.00   0.0  0
 2CB  CONST_04  CAI   CAV  CAH  CAG     0.00   0.0  0
 2CB  CONST_05  NAP   CAU  CAG  CAH     0.00   0.0  0
 2CB  CONST_06  NAP   CAI  CAV  CAH     0.00   0.0  0
 2CB  CONST_07  NAQ   NBA  CAW  CAX     0.00   0.0  0
 2CB  CONST_08  NBA   NAQ  CAT  CAX     0.00   0.0  0
 2CB  CONST_09  NAQ   CAT  CAX  CAW     0.00   0.0  0
 2CB  CONST_10  CAT   NAQ  NBA  CAW     0.00   0.0  0
 2CB  CONST_11  CAT   CAX  CAW  NBA     0.00   0.0  0
 2CB  CONST_12  CAH   CAG  CAU  NAR   180.00   0.0  0
 2CB  CONST_13  CAI   NAP  CAU  NAR   180.00   0.0  0
 2CB  CONST_14  SBB   CAV  CAH  CAG   180.00   0.0  0
 2CB  CONST_15  SBB   CAV  CAI  NAP   180.00   0.0  0
 2CB  CONST_16  NBA   CAW  CAX  NAS   180.00   0.0  0
 2CB  CONST_17  NAQ   CAT  CAX  NAS   180.00   0.0  0
 2CB  CONST_18  CAD   NBA  CAW  CAX   180.00   0.0  0
 2CB  CONST_19  CAA   CAT  CAX  CAW   180.00   0.0  0
 2CB  CONST_20  CAT   CAX  CAW  CAB   180.00   0.0  0
 2CB  CONST_21  NAQ   NBA  CAW  CAB   180.00   0.0  0
 2CB  CONST_22  CAA   CAT  NAQ  NBA   180.00   0.0  0
 2CB  CONST_23  CAT   NAQ  NBA  CAD   180.00   0.0  0
 2CB  CONST_24  HAH   CAH  CAG  CAU   180.00   0.0  0
 2CB  CONST_25  HAI   CAI  NAP  CAU   180.00   0.0  0
 2CB  CONST_26  HAG   CAG  CAU  NAP   180.00   0.0  0
 2CB  CONST_27  CAG   CAU  NAR  CAJ     0.00   0.0  0
 2CB  CONST_28  NAP   CAU  NAR  CAJ   180.00   0.0  0
 2CB  CONST_31  HAR   NAR  CAU  CAG   180.00   0.0  0
 2CB  Var_01    CAM   NAY  CAL  CAN   -57.20  30.0  1
 2CB  Var_02    CAM   CAO  NAZ  CAN    57.08  30.0  1
 2CB  Var_03    CAO   NAZ  CAN  CAL   -57.38  30.0  1
 2CB  Var_04    CAO   CAM  NAY  CAL    57.13  30.0  1
 2CB  Var_05    NAZ   CAN  CAL  NAY    57.81  30.0  1
 2CB  Var_06    NAZ   CAO  CAM  NAY   -57.44  30.0  1
 2CB  Var_07    CAJ   CAK  NAZ  CAN  -167.10  30.0  3
 2CB  Var_08    OAE   SBB  CAV  CAH  -159.35  30.0  2
 2CB  Var_09    CAX   NAS  SBB  CAV    61.19  30.0  3
 2CB  Var_10    HAC1  CAC  NAY  CAL    61.69  30.0  3
 2CB  Var_11    HAB1  CAB  CAW  CAX   113.49  30.0  2
 2CB  Var_12    HAA1  CAA  CAT  CAX    51.92  30.0  2
 2CB  Var_13    HAD1  CAD  NBA  CAW    90.79  30.0  2
 2CB  Var_14    NAR   CAJ  CAK  NAZ   169.63  30.0  3
 2CB  Var_15    CAU   NAR  CAJ  CAK   179.10  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
 2CB  plan-1  NAS  0.020
 2CB  plan-1  CAX  0.020
 2CB  plan-1  CAW  0.020
 2CB  plan-1  CAB  0.020
 2CB  plan-1  NBA  0.020
 2CB  plan-1  CAD  0.020
 2CB  plan-1  NAQ  0.020
 2CB  plan-1  CAT  0.020
 2CB  plan-1  CAA  0.020
 2CB  plan-2  NAR  0.020
 2CB  plan-2  CAU  0.020
 2CB  plan-2  CAG  0.020
 2CB  plan-2  CAH  0.020
 2CB  plan-2  NAP  0.020
 2CB  plan-2  CAI  0.020
 2CB  plan-2  CAV  0.020
 2CB  plan-2  SBB  0.020
 2CB  plan-2  HAG  0.020
 2CB  plan-2  HAH  0.020
 2CB  plan-2  HAI  0.020
 2CB  plan-3  CAJ  0.020
 2CB  plan-3  NAR  0.020
 2CB  plan-3  CAU  0.020
 2CB  plan-3  HAR  0.020
 2CB  plan-4  SBB  0.020
 2CB  plan-4  NAS  0.020
 2CB  plan-4  CAX  0.020
 2CB  plan-4  HAS  0.020

