# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 14:47:01 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=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
 1CN  1CN  5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide  ligand  29  22  .  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_1CN
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
 1CN  S1    S   S     0   1.379   4.1997   1.2325  -0.5986
 1CN  O1    O   OS    0  -0.686   3.8185   2.6232  -0.7007
 1CN  O2    O   OS    0  -0.565   4.7277   0.4960  -1.7287
 1CN  N1    N   NC2   0  -0.896   5.2662   1.1080   0.6194
 1CN  N2    N   N     0  -0.201   1.9142   0.7403   0.7552
 1CN  N3    N   N     0  -0.223   0.8957  -0.1059   0.9545
 1CN  S2    S   S2    0   0.282   2.3511  -1.1843  -0.8529
 1CN  C1    C   CR5   0  -0.119   2.7433   0.3308  -0.1327
 1CN  C2    C   CR5   0   0.354   0.9739  -1.1588   0.1928
 1CN  N4    N   NC1   0  -0.769   0.0525  -2.1549   0.1907
 1CN  S3    S   S     0   1.381  -1.3995  -2.0953   1.0534
 1CN  O3    O   OS    0  -0.631  -2.0617  -3.3156   0.6405
 1CN  O4    O   OS    0  -0.599  -1.0905  -1.8564   2.4444
 1CN  C4    C   CR16  0  -0.246  -2.8705  -0.8324  -0.8409
 1CN  C8    C   CR16  0  -0.130  -2.2766   0.4790   1.1058
 1CN  C5    C   CR6   0   0.351  -3.5136   0.2608  -1.3457
 1CN  C7    C   CR6   0   0.222  -3.5896   1.4997  -0.6822
 1CN  C6    C   CR6   0  -0.094  -2.9449   1.5583   0.5657
 1CN  C3    C   CR6   0  -0.303  -2.2438  -0.7129   0.3998
 1CN  CL    CL  CL    0  -0.151  -2.9968   3.0479   1.4426
 1CN  N5    N   NH2   0  -0.729  -4.2153   2.5485  -1.2407
 1CN  HN11  H   HNC2  0   0.434   5.0068   1.5971   1.4686
 1CN  HN12  H   HNC2  0   0.478   5.6215   0.1749   0.7940
 1CN  HN4   H   HNC1  0   0.438   0.1219  -2.9049  -0.4859
 1CN  H4    H   HCR6  0   0.306  -2.8638  -1.7550  -1.4073
 1CN  H8    H   HCR6  0   0.309  -1.7891   0.5769   2.0647
 1CN  HN51  H   HNH2  0   0.405  -4.7842   2.4204  -2.0594
 1CN  HN52  H   HNH2  0   0.385  -4.4080   3.3710  -0.6955
 1CN  F     F   F     0  -0.382  -4.1264   0.1783  -2.5363

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
 1CN  S1  O1    double    1.446  0.020  1.446
 1CN  S1  O2    double    1.449  0.020  1.449
 1CN  S1  N1    single    1.624  0.020  1.624
 1CN  S1  C1    single    1.775  0.020  1.775
 1CN  N1  HN11  single    0.890  0.020  1.040
 1CN  N1  HN12  single    0.890  0.020  1.040
 1CN  N2  N3    aromatic  1.339  0.020  1.339
 1CN  N2  C1    aromatic  1.282  0.020  1.282
 1CN  N3  C2    aromatic  1.302  0.020  1.302
 1CN  S2  C1    aromatic  1.723  0.020  1.723
 1CN  S2  C2    aromatic  1.729  0.020  1.729
 1CN  C2  N4    single    1.357  0.020  1.357
 1CN  N4  S3    single    1.690  0.020  1.690
 1CN  N4  HN4   single    0.860  0.020  1.020
 1CN  S3  O3    double    1.448  0.020  1.448
 1CN  S3  O4    double    1.445  0.020  1.445
 1CN  S3  C3    single    1.747  0.020  1.747
 1CN  C4  C5    aromatic  1.365  0.020  1.365
 1CN  C4  C3    aromatic  1.395  0.020  1.395
 1CN  C4  H4    single    0.930  0.020  1.080
 1CN  C8  C6    aromatic  1.380  0.020  1.380
 1CN  C8  C3    aromatic  1.386  0.020  1.386
 1CN  C8  H8    single    0.930  0.020  1.080
 1CN  C5  C7    aromatic  1.407  0.020  1.407
 1CN  C5  F     single    1.342  0.020  1.342
 1CN  C7  C6    aromatic  1.406  0.020  1.406
 1CN  C7  N5    single    1.343  0.020  1.343
 1CN  C6  CL    single    1.729  0.020  1.729
 1CN  N5  HN51  single    0.890  0.020  1.040
 1CN  N5  HN52  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
 1CN  C1    S1  N1    107.64  3.000
 1CN  C1    S1  O2    104.21  3.000
 1CN  N1    S1  O2    107.87  3.000
 1CN  C1    S1  O1    106.91  3.000
 1CN  N1    S1  O1    107.45  3.000
 1CN  O2    S1  O1    122.02  3.000
 1CN  HN12  N1  HN11  112.93  3.000
 1CN  HN12  N1  S1    115.47  3.000
 1CN  HN11  N1  S1    115.04  3.000
 1CN  C1    N2  N3    113.15  3.000
 1CN  C2    N3  N2    112.23  3.000
 1CN  C2    S2  C1     85.15  3.000
 1CN  S2    C1  N2    115.04  3.000
 1CN  S2    C1  S1    121.59  3.000
 1CN  N2    C1  S1    123.38  3.000
 1CN  N4    C2  S2    121.93  3.000
 1CN  N4    C2  N3    123.63  3.000
 1CN  S2    C2  N3    114.43  3.000
 1CN  HN4   N4  S3    115.22  3.000
 1CN  HN4   N4  C2    119.89  3.000
 1CN  S3    N4  C2    123.83  3.000
 1CN  C3    S3  O4    109.44  3.000
 1CN  C3    S3  O3    109.82  3.000
 1CN  O4    S3  O3    120.76  3.000
 1CN  C3    S3  N4    104.60  3.000
 1CN  O4    S3  N4    108.27  3.000
 1CN  O3    S3  N4    102.56  3.000
 1CN  H4    C4  C3    122.37  3.000
 1CN  H4    C4  C5    119.47  3.000
 1CN  C3    C4  C5    118.16  3.000
 1CN  H8    C8  C3    121.30  3.000
 1CN  H8    C8  C6    119.69  3.000
 1CN  C3    C8  C6    119.01  3.000
 1CN  F     C5  C7    116.60  3.000
 1CN  F     C5  C4    119.61  3.000
 1CN  C7    C5  C4    123.79  3.000
 1CN  N5    C7  C6    123.39  3.000
 1CN  N5    C7  C5    121.10  3.000
 1CN  C6    C7  C5    115.49  3.000
 1CN  CL    C6  C7    118.18  3.000
 1CN  CL    C6  C8    119.33  3.000
 1CN  C7    C6  C8    122.49  3.000
 1CN  C8    C3  C4    121.07  3.000
 1CN  C8    C3  S3    120.10  3.000
 1CN  C4    C3  S3    118.83  3.000
 1CN  HN52  N5  HN51  115.94  3.000
 1CN  HN52  N5  C7    120.18  3.000
 1CN  HN51  N5  C7    120.20  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
 1CN  CONST_01  S2    C2  N3  N2    0.00   0.0  0
 1CN  CONST_02  C2    S2  C1  N2    0.00   0.0  0
 1CN  CONST_03  S2    C1  N2  N3    0.00   0.0  0
 1CN  CONST_04  C1    S2  C2  N3    0.00   0.0  0
 1CN  CONST_05  C2    N3  N2  C1    0.00   0.0  0
 1CN  CONST_06  C6    C7  C5  C4    0.00   0.0  0
 1CN  CONST_07  C6    C8  C3  C4    0.00   0.0  0
 1CN  CONST_08  C5    C7  C6  C8    0.00   0.0  0
 1CN  CONST_09  C5    C4  C3  C8    0.00   0.0  0
 1CN  CONST_10  C3    C4  C5  C7    0.00   0.0  0
 1CN  CONST_11  C3    C8  C6  C7    0.00   0.0  0
 1CN  CONST_12  N3    N2  C1  S1  180.00   0.0  0
 1CN  CONST_13  C2    S2  C1  S1  180.00   0.0  0
 1CN  CONST_14  N4    C2  N3  N2  180.00   0.0  0
 1CN  CONST_15  N4    C2  S2  C1  180.00   0.0  0
 1CN  CONST_16  C5    C4  C3  S3  180.00   0.0  0
 1CN  CONST_17  C6    C8  C3  S3  180.00   0.0  0
 1CN  CONST_18  N5    C7  C5  C4  180.00   0.0  0
 1CN  CONST_19  N5    C7  C6  C8  180.00   0.0  0
 1CN  CONST_20  CL    C6  C7  C5  180.00   0.0  0
 1CN  CONST_21  F     C5  C7  C6  180.00   0.0  0
 1CN  CONST_22  F     C5  C4  C3  180.00   0.0  0
 1CN  CONST_23  CL    C6  C8  C3  180.00   0.0  0
 1CN  CONST_24  H8    C8  C3  C4  180.00   0.0  0
 1CN  CONST_25  H4    C4  C3  C8  180.00   0.0  0
 1CN  CONST_26  S3    N4  C2  N3    0.00   0.0  0
 1CN  CONST_27  S3    N4  C2  S2  180.00   0.0  0
 1CN  CONST_28  HN4   N4  C2  N3  180.00   0.0  0
 1CN  CONST_29  HN51  N5  C7  C5    0.00   0.0  0
 1CN  CONST_30  HN52  N5  C7  C5  180.00   0.0  0
 1CN  Var_01    N2    C1  S1  O1  -42.51  30.0  2
 1CN  Var_02    C3    S3  N4  C2   60.77  30.0  3
 1CN  Var_03    C4    C3  S3  N4   76.87  30.0  2
 1CN  Var_04    HN11  N1  S1  C1  -68.75  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
 1CN  plan-1  S1    0.020
 1CN  plan-1  N2    0.020
 1CN  plan-1  N3    0.020
 1CN  plan-1  S2    0.020
 1CN  plan-1  C1    0.020
 1CN  plan-1  C2    0.020
 1CN  plan-1  N4    0.020
 1CN  plan-2  S3    0.020
 1CN  plan-2  C4    0.020
 1CN  plan-2  C8    0.020
 1CN  plan-2  C5    0.020
 1CN  plan-2  C7    0.020
 1CN  plan-2  C6    0.020
 1CN  plan-2  C3    0.020
 1CN  plan-2  CL    0.020
 1CN  plan-2  N5    0.020
 1CN  plan-2  H4    0.020
 1CN  plan-2  H8    0.020
 1CN  plan-2  F     0.020
 1CN  plan-3  C2    0.020
 1CN  plan-3  N4    0.020
 1CN  plan-3  S3    0.020
 1CN  plan-3  HN4   0.020
 1CN  plan-4  C7    0.020
 1CN  plan-4  N5    0.020
 1CN  plan-4  HN51  0.020
 1CN  plan-4  HN52  0.020

