# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:43:25 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCCNc1cc(ccn1)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
 CTK  CTK  '2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid'  ligand  30  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CTK
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
 CTK  CAA  C  CH3   0  -0.797  -5.1203   0.5981  -1.3157
 CTK  CAC  C  CR16  0  -0.418   2.3552  -0.1430  -0.0363
 CTK  CAD  C  CR6   0   0.521   1.7173   1.1032   0.0864
 CTK  CAE  C  CR6   0   0.029   3.7367  -0.1802  -0.0419
 CTK  CAG  C  CR16  0  -0.379   4.4621   1.0029   0.0858
 CTK  CAH  C  CR16  0  -0.052   3.7361   2.1739   0.2158
 CTK  CAI  C  C     0   0.540   4.3983  -1.5097  -0.1890
 CTK  CAM  C  CH2   0  -0.266  -0.5668   0.1514   0.1815
 CTK  CAN  C  CH2   0  -0.307  -1.9466   0.6175  -0.2587
 CTK  NAF  N  N     0  -0.454   2.4134   2.2348   0.2173
 CTK  NAL  N  NH1   0  -0.670   0.3653   1.2429   0.0561
 CTK  NAO  N  NC1   0  -0.739  -2.8961  -0.4753  -0.0970
 CTK  OAB  O  OS    0  -0.672  -4.5504   0.8391   1.2343
 CTK  OAJ  O  O     0  -0.427   3.7938  -2.5480  -0.2915
 CTK  OAK  O  OH1   0  -0.587   5.7176  -1.4240  -0.1992
 CTK  OAQ  O  OS    0  -0.671  -5.1464  -1.4341   0.3472
 CTK  SAP  S  S     0   1.340  -4.4876  -0.1500   0.1685
 CTK  H1   H  HCH3  0   0.304  -6.1664   0.8498  -1.1490
 CTK  H2   H  HCH3  0   0.292  -4.5573   1.5016  -1.5407
 CTK  H3   H  HCH3  0   0.292  -5.0346  -0.1115  -2.1353
 CTK  H5   H  HCR6  0   0.270   5.5410   1.0309   0.0918
 CTK  H6   H  HCR6  0   0.267   4.2552   3.1198   0.3260
 CTK  H7   H  HCH2  0   0.241  -0.6218  -0.2367   1.2050
 CTK  H8   H  HCH2  0   0.249  -0.2516  -0.6725  -0.4615
 CTK  H9   H  HCH2  0   0.266  -2.2653   1.4512   0.3677
 CTK  H10  H  HCH2  0   0.256  -1.9049   0.9745  -1.2912
 CTK  H11  H  HNH1  0   0.385   0.0424   2.1474   0.3658
 CTK  H12  H  HNC1  0   0.416  -2.7689  -1.2399  -0.7518
 CTK  H13  H  HOH1  0   0.491   6.1079  -2.3046  -0.3054
 CTK  H4   H  HCR6  0   0.281   1.7869  -1.0573  -0.1279

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
 CTK  OAQ  SAP  double    1.454  0.020  1.454
 CTK  CAH  CAG  aromatic  1.384  0.020  1.384
 CTK  CAH  NAF  aromatic  1.324  0.020  1.324
 CTK  CAG  CAE  aromatic  1.394  0.020  1.394
 CTK  NAF  CAD  aromatic  1.335  0.020  1.335
 CTK  OAJ  CAI  double    1.206  0.020  1.206
 CTK  CAE  CAI  single    1.492  0.020  1.492
 CTK  CAE  CAC  aromatic  1.382  0.020  1.382
 CTK  CAI  OAK  single    1.322  0.020  1.322
 CTK  CAD  CAC  aromatic  1.405  0.020  1.405
 CTK  CAD  NAL  single    1.360  0.020  1.360
 CTK  CAN  NAO  single    1.457  0.020  1.457
 CTK  CAN  CAM  single    1.521  0.020  1.521
 CTK  SAP  CAA  single    1.778  0.020  1.778
 CTK  SAP  OAB  double    1.455  0.020  1.455
 CTK  SAP  NAO  single    1.646  0.020  1.646
 CTK  NAL  CAM  single    1.441  0.020  1.441
 CTK  CAA  H1   single    0.970  0.020  1.090
 CTK  CAA  H2   single    0.970  0.020  1.090
 CTK  CAA  H3   single    0.970  0.020  1.090
 CTK  CAC  H4   single    0.930  0.020  1.080
 CTK  CAG  H5   single    0.930  0.020  1.080
 CTK  CAH  H6   single    0.930  0.020  1.080
 CTK  CAM  H7   single    0.970  0.020  1.090
 CTK  CAM  H8   single    0.970  0.020  1.090
 CTK  CAN  H9   single    0.970  0.020  1.090
 CTK  CAN  H10  single    0.970  0.020  1.090
 CTK  NAL  H11  single    0.890  0.020  1.040
 CTK  NAO  H12  single    0.890  0.020  1.040
 CTK  OAK  H13  single    0.850  0.020  0.980

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
 CTK  H3   CAA  H2   110.20  3.000
 CTK  H3   CAA  H1   110.00  3.000
 CTK  H2   CAA  H1   109.68  3.000
 CTK  H3   CAA  SAP  109.05  3.000
 CTK  H2   CAA  SAP  109.74  3.000
 CTK  H1   CAA  SAP  108.14  3.000
 CTK  H4   CAC  CAE  120.17  3.000
 CTK  H4   CAC  CAD  121.27  3.000
 CTK  CAE  CAC  CAD  118.56  3.000
 CTK  NAL  CAD  NAF  115.70  3.000
 CTK  NAL  CAD  CAC  122.73  3.000
 CTK  NAF  CAD  CAC  121.57  3.000
 CTK  CAI  CAE  CAG  122.32  3.000
 CTK  CAI  CAE  CAC  117.88  3.000
 CTK  CAG  CAE  CAC  119.80  3.000
 CTK  H5   CAG  CAH  120.14  3.000
 CTK  H5   CAG  CAE  122.87  3.000
 CTK  CAH  CAG  CAE  116.99  3.000
 CTK  H6   CAH  NAF  115.97  3.000
 CTK  H6   CAH  CAG  119.76  3.000
 CTK  NAF  CAH  CAG  124.27  3.000
 CTK  OAK  CAI  OAJ  123.74  3.000
 CTK  OAK  CAI  CAE  112.67  3.000
 CTK  OAJ  CAI  CAE  123.59  3.000
 CTK  H8   CAM  H7   107.29  3.000
 CTK  H8   CAM  NAL  109.50  3.000
 CTK  H7   CAM  NAL  112.46  3.000
 CTK  H8   CAM  CAN  108.82  3.000
 CTK  H7   CAM  CAN  109.46  3.000
 CTK  NAL  CAM  CAN  109.24  3.000
 CTK  H10  CAN  H9   107.70  3.000
 CTK  H10  CAN  NAO  112.00  3.000
 CTK  H9   CAN  NAO  108.62  3.000
 CTK  H10  CAN  CAM  109.80  3.000
 CTK  H9   CAN  CAM  109.45  3.000
 CTK  NAO  CAN  CAM  109.22  3.000
 CTK  CAH  NAF  CAD  118.80  3.000
 CTK  H11  NAL  CAM  116.44  3.000
 CTK  H11  NAL  CAD  113.79  3.000
 CTK  CAM  NAL  CAD  124.30  3.000
 CTK  H12  NAO  SAP  111.98  3.000
 CTK  H12  NAO  CAN  114.33  3.000
 CTK  SAP  NAO  CAN  120.00  3.000
 CTK  H13  OAK  CAI  110.11  3.000
 CTK  OAQ  SAP  OAB  119.37  3.000
 CTK  OAB  SAP  NAO  107.10  3.000
 CTK  OAQ  SAP  NAO  106.46  3.000
 CTK  NAO  SAP  CAA  107.01  3.000
 CTK  OAB  SAP  CAA  108.06  3.000
 CTK  OAQ  SAP  CAA  108.23  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
 CTK  CONST_01  CAH  CAG  CAE  CAC     0.00   0.0  0
 CTK  CONST_02  CAH  NAF  CAD  CAC     0.00   0.0  0
 CTK  CONST_03  CAG  CAH  NAF  CAD     0.00   0.0  0
 CTK  CONST_04  CAG  CAE  CAC  CAD     0.00   0.0  0
 CTK  CONST_05  NAF  CAH  CAG  CAE     0.00   0.0  0
 CTK  CONST_06  NAF  CAD  CAC  CAE     0.00   0.0  0
 CTK  CONST_07  CAI  CAE  CAC  CAD   180.00   0.0  0
 CTK  CONST_08  NAL  CAD  CAC  CAE   180.00   0.0  0
 CTK  CONST_09  CAI  CAE  CAG  CAH   180.00   0.0  0
 CTK  CONST_10  NAL  CAD  NAF  CAH   180.00   0.0  0
 CTK  CONST_11  H5   CAG  CAE  CAC   180.00   0.0  0
 CTK  CONST_12  H6   CAH  NAF  CAD   180.00   0.0  0
 CTK  CONST_13  H4   CAC  CAE  CAG   180.00   0.0  0
 CTK  CONST_14  CAM  NAL  CAD  CAC     0.00   0.0  0
 CTK  CONST_15  NAF  CAD  NAL  CAM   180.00   0.0  0
 CTK  CONST_16  H11  NAL  CAD  CAC   180.00   0.0  0
 CTK  CONST_17  H13  OAK  CAI  CAE   180.00   0.0  0
 CTK  Var_01    OAJ  CAI  CAE  CAC    -0.62  30.0  2
 CTK  Var_02    CAN  CAM  NAL  CAD  -165.22  30.0  3
 CTK  Var_03    CAN  NAO  SAP  CAA    67.08  30.0  3
 CTK  Var_04    SAP  NAO  CAN  CAM   152.62  30.0  3
 CTK  Var_05    NAO  CAN  CAM  NAL  -178.45  30.0  1
 CTK  Var_06    H1   CAA  SAP  NAO  -178.25  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
 CTK  plan-1  CAC  0.020
 CTK  plan-1  CAD  0.020
 CTK  plan-1  CAE  0.020
 CTK  plan-1  CAG  0.020
 CTK  plan-1  CAH  0.020
 CTK  plan-1  CAI  0.020
 CTK  plan-1  NAF  0.020
 CTK  plan-1  NAL  0.020
 CTK  plan-1  H5   0.020
 CTK  plan-1  H6   0.020
 CTK  plan-1  H4   0.020
 CTK  plan-2  CAD  0.020
 CTK  plan-2  CAM  0.020
 CTK  plan-2  NAL  0.020
 CTK  plan-2  H11  0.020
 CTK  plan-3  CAE  0.020
 CTK  plan-3  CAI  0.020
 CTK  plan-3  OAJ  0.020
 CTK  plan-3  OAK  0.020
 CTK  plan-3  H13  0.020

