# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:28:57 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  29  17  .  2021-08-07  2021-08-07  
;
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  -5.2195   0.7891  -0.8904
 CTK  CAC  C  CR16   0  -0.441   2.3551  -0.1129   0.0969
 CTK  CAD  C  CR6    0   0.494   1.7295   1.1348  -0.0541
 CTK  CAE  C  CR6    0   0.005   3.7361  -0.1748   0.1439
 CTK  CAG  C  CR16   0  -0.398   4.4569   1.0145   0.0366
 CTK  CAH  C  CR16   0  -0.066   3.7500   2.1926  -0.1150
 CTK  CAI  C  C      0   0.400   4.4488  -1.5185   0.3041
 CTK  CAM  C  CH2    0  -0.267  -0.5136   0.1453  -0.2600
 CTK  CAN  C  CH2    0  -0.308  -1.9562   0.6232  -0.2116
 CTK  NAF  N  N      0  -0.465   2.4252   2.2676  -0.1623
 CTK  NAL  N  NH1    0  -0.668   0.3688   1.2696  -0.0778
 CTK  NAO  N  NC1    0  -0.739  -2.8380  -0.5172  -0.4230
 CTK  OAB  O  OS     0  -0.672  -4.3860   0.0042   1.4692
 CTK  OAJ  O  O      0  -0.586   3.7225  -2.5235   0.4072
 CTK  OAK  O  OC    -1  -0.586   5.6923  -1.4821   0.3184
 CTK  OAQ  O  OS     0  -0.671  -4.9890  -1.7432  -0.2335
 CTK  SAP  S  S      0   1.341  -4.4020  -0.4517   0.0872
 CTK  H1   H  HCH3   0   0.304  -6.2577   0.8432  -0.5666
 CTK  H2   H  HCH3   0   0.291  -4.7383   1.7528  -0.7375
 CTK  H3   H  HCH3   0   0.292  -5.1725   0.5066  -1.9396
 CTK  H5   H  HCR6   0   0.245   5.5367   1.0208   0.0633
 CTK  H6   H  HCR6   0   0.249   4.2796   3.1359  -0.2065
 CTK  H7   H  HCH2   0   0.246  -0.3628  -0.5822   0.5399
 CTK  H8   H  HCH2   0   0.228  -0.3257  -0.3760  -1.2088
 CTK  H9   H  HCH2   0   0.270  -2.1605   1.0505   0.7693
 CTK  H10  H  HCH2   0   0.249  -2.1181   1.4052  -0.9611
 CTK  H11  H  HNH1   0   0.376   0.0563   2.1511  -0.4562
 CTK  H12  H  HNC1   0   0.414  -2.7599  -0.9371  -1.3435
 CTK  H4   H  HCR6   0   0.258   1.7751  -1.0220   0.1745

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  1.382  0.020  1.382
 CTK  CAH  NAF  aromatic  1.328  0.020  1.328
 CTK  CAG  CAE  aromatic  1.395  0.020  1.395
 CTK  NAF  CAD  aromatic  1.334  0.020  1.334
 CTK  OAJ  CAI  deloc     1.244  0.020  1.244
 CTK  CAE  CAI  single    1.529  0.020  1.529
 CTK  CAE  CAC  aromatic  1.383  0.020  1.383
 CTK  CAI  OAK  deloc     1.244  0.020  1.244
 CTK  CAD  CAC  aromatic  1.404  0.020  1.404
 CTK  CAD  NAL  single    1.368  0.020  1.368
 CTK  CAN  NAO  single    1.457  0.020  1.457
 CTK  CAN  CAM  single    1.520  0.020  1.520
 CTK  SAP  CAA  single    1.779  0.020  1.779
 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

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   110.28  3.000
 CTK  H3   CAA  H1   109.94  3.000
 CTK  H2   CAA  H1   109.63  3.000
 CTK  H3   CAA  SAP  109.22  3.000
 CTK  H2   CAA  SAP  109.72  3.000
 CTK  H1   CAA  SAP  108.02  3.000
 CTK  H4   CAC  CAE  119.71  3.000
 CTK  H4   CAC  CAD  121.06  3.000
 CTK  CAE  CAC  CAD  119.23  3.000
 CTK  NAL  CAD  NAF  115.71  3.000
 CTK  NAL  CAD  CAC  122.20  3.000
 CTK  NAF  CAD  CAC  122.08  3.000
 CTK  CAI  CAE  CAG  121.09  3.000
 CTK  CAI  CAE  CAC  120.54  3.000
 CTK  CAG  CAE  CAC  118.37  3.000
 CTK  H5   CAG  CAH  120.60  3.000
 CTK  H5   CAG  CAE  121.31  3.000
 CTK  CAH  CAG  CAE  118.09  3.000
 CTK  H6   CAH  NAF  115.76  3.000
 CTK  H6   CAH  CAG  120.02  3.000
 CTK  NAF  CAH  CAG  124.22  3.000
 CTK  OAK  CAI  OAJ  127.31  3.000
 CTK  OAK  CAI  CAE  116.19  3.000
 CTK  OAJ  CAI  CAE  116.50  3.000
 CTK  H8   CAM  H7   107.03  3.000
 CTK  H8   CAM  NAL  112.00  3.000
 CTK  H7   CAM  NAL  110.04  3.000
 CTK  H8   CAM  CAN  109.81  3.000
 CTK  H7   CAM  CAN  108.49  3.000
 CTK  NAL  CAM  CAN  109.38  3.000
 CTK  H10  CAN  H9   107.97  3.000
 CTK  H10  CAN  NAO  111.72  3.000
 CTK  H9   CAN  NAO  108.92  3.000
 CTK  H10  CAN  CAM  110.05  3.000
 CTK  H9   CAN  CAM  109.27  3.000
 CTK  NAO  CAN  CAM  108.88  3.000
 CTK  CAH  NAF  CAD  118.00  3.000
 CTK  H11  NAL  CAM  116.40  3.000
 CTK  H11  NAL  CAD  113.63  3.000
 CTK  CAM  NAL  CAD  122.32  3.000
 CTK  H12  NAO  SAP  111.76  3.000
 CTK  H12  NAO  CAN  114.14  3.000
 CTK  SAP  NAO  CAN  119.92  3.000
 CTK  OAQ  SAP  OAB  119.47  3.000
 CTK  OAB  SAP  NAO  107.23  3.000
 CTK  OAQ  SAP  NAO  106.24  3.000
 CTK  NAO  SAP  CAA  107.10  3.000
 CTK  OAB  SAP  CAA  107.97  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  Var_01    OAJ  CAI  CAE  CAC   -1.03  30.0  2
 CTK  Var_02    CAN  CAM  NAL  CAD  178.91  30.0  3
 CTK  Var_03    CAN  NAO  SAP  CAA   66.16  30.0  3
 CTK  Var_04    SAP  NAO  CAN  CAM  158.36  30.0  3
 CTK  Var_05    NAO  CAN  CAM  NAL  178.89  30.0  1
 CTK  Var_06    H1   CAA  SAP  NAO  179.85  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

