# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:36:45 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(N[S](=O)(=O)c2ccc(F)cc2)n1
#
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
 0QR  0QR  N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide  ligand  28  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QR
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
 0QR  CAD  C  CR16  0  -0.186  -1.4352   0.4114   1.1451
 0QR  CAE  C  CR16  0  -0.406  -2.3621   1.3981   0.8530
 0QR  CAF  C  CR6   0   0.551  -3.0790   1.3051  -0.3254
 0QR  FAG  F  F     0  -0.302  -3.9696   2.2582  -0.6132
 0QR  CAH  C  CR16  0  -0.403  -2.9115   0.2622  -1.2194
 0QR  CAI  C  CR16  0  -0.208  -1.9905  -0.7257  -0.9184
 0QR  CAC  C  CR6   0  -0.210  -1.2574  -0.6409   0.2591
 0QR  SAB  S  S     0   1.391  -0.0860  -1.9136   0.6160
 0QR  OAA  O  OS    0  -0.633   0.3371  -1.7872   1.9950
 0QR  OAR  O  OS    0  -0.657  -0.6251  -3.1824   0.1527
 0QR  NA2  N  NC1   0  -0.847   1.1955  -1.6435  -0.4001
 0QR  CAK  C  CR6   0   0.551   1.9090  -0.4510  -0.4880
 0QR  NA3  N  N     0  -0.506   1.6698   0.4461   0.4494
 0QR  CAQ  C  CR16  0  -0.426   2.8095  -0.2761  -1.5325
 0QR  CAP  C  CR16  0  -0.145   3.4885   0.9360  -1.5631
 0QR  CAO  C  CR16  0  -0.412   3.2599   1.8976  -0.6019
 0QR  CAM  C  CR6   0   0.489   2.3217   1.6100   0.4057
 0QR  NA1  N  NH2   0  -0.842   2.0378   2.5004   1.3766
 0QR  H1   H  HCR6  0   0.288  -0.8579   0.4704   2.0557
 0QR  H2   H  HCR6  0   0.295  -2.5192   2.2256   1.5313
 0QR  H3   H  HCR6  0   0.297  -3.4929   0.2192  -2.1304
 0QR  H4   H  HCR6  0   0.296  -1.8553  -1.5491  -1.6069
 0QR  H5   H  HNC1  0   0.434   1.2372  -2.2777  -1.1873
 0QR  H6   H  HCR6  0   0.268   2.9686  -1.0396  -2.2810
 0QR  H7   H  HCR6  0   0.268   4.2031   1.1270  -2.3534
 0QR  H8   H  HCR6  0   0.263   3.7802   2.8459  -0.6164
 0QR  H9   H  HNH2  0   0.390   1.3743   2.2717   2.0944
 0QR  H10  H  HNH2  0   0.402   2.4804   3.4002   1.4074

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
 0QR  NA1  CAM  single    1.348  0.020  1.348
 0QR  CAM  NA3  aromatic  1.335  0.020  1.335
 0QR  CAM  CAO  aromatic  1.407  0.020  1.407
 0QR  NA3  CAK  aromatic  1.319  0.020  1.319
 0QR  CAO  CAP  aromatic  1.379  0.020  1.379
 0QR  CAK  NA2  single    1.392  0.020  1.392
 0QR  CAK  CAQ  aromatic  1.390  0.020  1.390
 0QR  NA2  SAB  single    1.658  0.020  1.658
 0QR  CAP  CAQ  aromatic  1.390  0.020  1.390
 0QR  OAA  SAB  double    1.448  0.020  1.448
 0QR  SAB  OAR  double    1.454  0.020  1.454
 0QR  SAB  CAC  single    1.766  0.020  1.766
 0QR  CAI  CAC  aromatic  1.390  0.020  1.390
 0QR  CAI  CAH  aromatic  1.384  0.020  1.384
 0QR  CAC  CAD  aromatic  1.387  0.020  1.387
 0QR  CAD  CAE  aromatic  1.385  0.020  1.385
 0QR  CAH  CAF  aromatic  1.384  0.020  1.384
 0QR  CAF  CAE  aromatic  1.382  0.020  1.382
 0QR  CAF  FAG  single    1.336  0.020  1.336
 0QR  CAD  H1   single    0.930  0.020  1.080
 0QR  CAE  H2   single    0.930  0.020  1.080
 0QR  CAH  H3   single    0.930  0.020  1.080
 0QR  CAI  H4   single    0.930  0.020  1.080
 0QR  NA2  H5   single    0.890  0.020  1.040
 0QR  CAQ  H6   single    0.930  0.020  1.080
 0QR  CAP  H7   single    0.930  0.020  1.080
 0QR  CAO  H8   single    0.930  0.020  1.080
 0QR  NA1  H9   single    0.860  0.020  1.020
 0QR  NA1  H10  single    0.860  0.020  1.020

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
 0QR  H1   CAD  CAC  120.76  3.000
 0QR  H1   CAD  CAE  119.79  3.000
 0QR  CAC  CAD  CAE  119.45  3.000
 0QR  H2   CAE  CAF  120.71  3.000
 0QR  H2   CAE  CAD  120.67  3.000
 0QR  CAF  CAE  CAD  118.62  3.000
 0QR  CAH  CAF  FAG  118.63  3.000
 0QR  FAG  CAF  CAE  118.78  3.000
 0QR  CAH  CAF  CAE  122.58  3.000
 0QR  H3   CAH  CAI  120.83  3.000
 0QR  H3   CAH  CAF  120.60  3.000
 0QR  CAI  CAH  CAF  118.56  3.000
 0QR  H4   CAI  CAC  121.31  3.000
 0QR  H4   CAI  CAH  119.22  3.000
 0QR  CAC  CAI  CAH  119.46  3.000
 0QR  SAB  CAC  CAI  118.50  3.000
 0QR  CAI  CAC  CAD  121.32  3.000
 0QR  SAB  CAC  CAD  120.18  3.000
 0QR  NA2  SAB  OAR  103.50  3.000
 0QR  OAR  SAB  OAA  119.20  3.000
 0QR  NA2  SAB  OAA  110.10  3.000
 0QR  OAR  SAB  CAC  108.57  3.000
 0QR  OAA  SAB  CAC  108.86  3.000
 0QR  NA2  SAB  CAC  105.75  3.000
 0QR  H5   NA2  CAK  117.81  3.000
 0QR  H5   NA2  SAB  114.00  3.000
 0QR  CAK  NA2  SAB  125.06  3.000
 0QR  CAQ  CAK  NA3  124.45  3.000
 0QR  CAQ  CAK  NA2  119.16  3.000
 0QR  NA3  CAK  NA2  116.39  3.000
 0QR  CAM  NA3  CAK  118.76  3.000
 0QR  H6   CAQ  CAP  121.93  3.000
 0QR  H6   CAQ  CAK  121.79  3.000
 0QR  CAP  CAQ  CAK  116.28  3.000
 0QR  H7   CAP  CAO  119.69  3.000
 0QR  H7   CAP  CAQ  119.50  3.000
 0QR  CAO  CAP  CAQ  120.80  3.000
 0QR  H8   CAO  CAM  120.64  3.000
 0QR  H8   CAO  CAP  121.49  3.000
 0QR  CAM  CAO  CAP  117.86  3.000
 0QR  NA1  CAM  CAO  121.44  3.000
 0QR  CAO  CAM  NA3  121.84  3.000
 0QR  NA1  CAM  NA3  116.73  3.000
 0QR  H10  NA1  H9   118.29  3.000
 0QR  H10  NA1  CAM  121.45  3.000
 0QR  H9   NA1  CAM  120.26  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
 0QR  CONST_01  CAH  CAI  CAC  CAD     0.00   0.0  0
 0QR  CONST_02  CAH  CAF  CAE  CAD     0.00   0.0  0
 0QR  CONST_03  CAI  CAC  CAD  CAE     0.00   0.0  0
 0QR  CONST_04  CAI  CAH  CAF  CAE     0.00   0.0  0
 0QR  CONST_05  CAC  CAI  CAH  CAF     0.00   0.0  0
 0QR  CONST_06  CAC  CAD  CAE  CAF     0.00   0.0  0
 0QR  CONST_07  CAO  CAM  NA3  CAK     0.00   0.0  0
 0QR  CONST_08  CAO  CAP  CAQ  CAK     0.00   0.0  0
 0QR  CONST_09  CAP  CAO  CAM  NA3     0.00   0.0  0
 0QR  CONST_10  CAP  CAQ  CAK  NA3     0.00   0.0  0
 0QR  CONST_11  CAM  NA3  CAK  CAQ     0.00   0.0  0
 0QR  CONST_12  CAM  CAO  CAP  CAQ     0.00   0.0  0
 0QR  CONST_13  FAG  CAF  CAE  CAD   180.00   0.0  0
 0QR  CONST_14  SAB  CAC  CAD  CAE   180.00   0.0  0
 0QR  CONST_15  CAI  CAH  CAF  FAG   180.00   0.0  0
 0QR  CONST_16  SAB  CAC  CAI  CAH   180.00   0.0  0
 0QR  CONST_17  CAM  NA3  CAK  NA2   180.00   0.0  0
 0QR  CONST_18  CAP  CAQ  CAK  NA2   180.00   0.0  0
 0QR  CONST_19  NA1  CAM  NA3  CAK   180.00   0.0  0
 0QR  CONST_20  NA1  CAM  CAO  CAP   180.00   0.0  0
 0QR  CONST_21  H4   CAI  CAC  CAD   180.00   0.0  0
 0QR  CONST_22  H3   CAH  CAF  CAE   180.00   0.0  0
 0QR  CONST_23  H1   CAD  CAE  CAF   180.00   0.0  0
 0QR  CONST_24  H2   CAE  CAF  CAH   180.00   0.0  0
 0QR  CONST_25  H7   CAP  CAQ  CAK   180.00   0.0  0
 0QR  CONST_26  H8   CAO  CAM  NA3   180.00   0.0  0
 0QR  CONST_27  H6   CAQ  CAK  NA3   180.00   0.0  0
 0QR  CONST_28  NA3  CAK  NA2  SAB     0.00   0.0  0
 0QR  CONST_29  CAQ  CAK  NA2  SAB   180.00   0.0  0
 0QR  CONST_30  H9   NA1  CAM  NA3     0.00   0.0  0
 0QR  CONST_31  H10  NA1  CAM  NA3   180.00   0.0  0
 0QR  CONST_32  H5   NA2  CAK  NA3   180.00   0.0  0
 0QR  Var_01    NA2  SAB  CAC  CAD  -106.09  30.0  3
 0QR  Var_02    CAK  NA2  SAB  CAC    55.52  30.0  1

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
 0QR  plan-1  CAD  0.020
 0QR  plan-1  CAE  0.020
 0QR  plan-1  CAF  0.020
 0QR  plan-1  FAG  0.020
 0QR  plan-1  CAH  0.020
 0QR  plan-1  CAI  0.020
 0QR  plan-1  CAC  0.020
 0QR  plan-1  SAB  0.020
 0QR  plan-1  H1   0.020
 0QR  plan-1  H2   0.020
 0QR  plan-1  H3   0.020
 0QR  plan-1  H4   0.020
 0QR  plan-2  NA2  0.020
 0QR  plan-2  CAK  0.020
 0QR  plan-2  NA3  0.020
 0QR  plan-2  CAQ  0.020
 0QR  plan-2  CAP  0.020
 0QR  plan-2  CAO  0.020
 0QR  plan-2  CAM  0.020
 0QR  plan-2  NA1  0.020
 0QR  plan-2  H6   0.020
 0QR  plan-2  H7   0.020
 0QR  plan-2  H8   0.020
 0QR  plan-3  SAB  0.020
 0QR  plan-3  NA2  0.020
 0QR  plan-3  CAK  0.020
 0QR  plan-3  H5   0.020
 0QR  plan-4  CAM  0.020
 0QR  plan-4  NA1  0.020
 0QR  plan-4  H9   0.020
 0QR  plan-4  H10  0.020

