# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:03:23 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: ~{N},2,5-trimethylthiophene-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1cc(C)sc1C
#
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
 IGF  IGF  ~{N},2,5-trimethylthiophene-3-sulfonamide  ligand  23  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IGF
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
 IGF  C1   C  CH3   0  -0.528  -2.0252  -0.7848  -2.1147
 IGF  N1   N  NC1   0  -0.708  -2.3941   0.0602  -0.9865
 IGF  S1   S  S     0   1.363  -1.6774  -0.2234   0.4668
 IGF  O1   O  OS    0  -0.657  -2.1599   0.8121   1.3654
 IGF  O2   O  OS    0  -0.657  -1.9120  -1.6231   0.7820
 IGF  C2   C  CR5   0  -0.139   0.0578  -0.0382   0.2506
 IGF  C3   C  CR5   0  -0.175   0.6801   1.1742   0.1280
 IGF  S2   S  S2    0   0.258   2.3616   0.9222  -0.0965
 IGF  C4   C  CR5   0  -0.171   2.2278  -0.7972  -0.0300
 IGF  C5   C  CR15  0  -0.186   0.9318  -1.1599   0.1567
 IGF  C7   C  CH3   0  -0.713   3.4269  -1.6722  -0.1599
 IGF  C6   C  CH3   0  -0.716   0.1231   2.5576   0.1726
 IGF  H1   H  HCH3  0   0.239  -0.9660  -0.7205  -2.3777
 IGF  H2   H  HCH3  0   0.259  -2.2775  -1.8212  -1.9054
 IGF  H3   H  HCH3  0   0.270  -2.6109  -0.4619  -2.9712
 IGF  H4   H  HNC1  0   0.412  -2.4351   1.0485  -1.2075
 IGF  H5   H  HCR5  0   0.281   0.6105  -2.1884   0.2344
 IGF  H6   H  HCH3  0   0.258   3.9415  -1.5167  -1.1084
 IGF  H7   H  HCH3  0   0.259   4.1466  -1.4904   0.6389
 IGF  H8   H  HCH3  0   0.260   3.1265  -2.7174  -0.1093
 IGF  H9   H  HCH3  0   0.273  -0.2361   2.8025   1.1710
 IGF  H10  H  HCH3  0   0.262   0.8774   3.2922  -0.1015
 IGF  H11  H  HCH3  0   0.254  -0.7097   2.6758  -0.5200

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
 IGF  C7  C4   single    1.490  0.020  1.490
 IGF  C4  S2   aromatic  1.726  0.020  1.726
 IGF  C4  C5   aromatic  1.359  0.020  1.359
 IGF  S2  C3   aromatic  1.715  0.020  1.715
 IGF  C5  C2   aromatic  1.425  0.020  1.425
 IGF  C3  C2   aromatic  1.368  0.020  1.368
 IGF  C3  C6   single    1.492  0.020  1.492
 IGF  C2  S1   single    1.758  0.020  1.758
 IGF  C1  N1   single    1.457  0.020  1.457
 IGF  S1  O2   double    1.454  0.020  1.454
 IGF  S1  N1   single    1.645  0.020  1.645
 IGF  S1  O1   double    1.453  0.020  1.453
 IGF  C1  H1   single    0.970  0.020  1.090
 IGF  C1  H2   single    0.970  0.020  1.090
 IGF  C1  H3   single    0.970  0.020  1.090
 IGF  N1  H4   single    0.890  0.020  1.040
 IGF  C5  H5   single    0.930  0.020  1.080
 IGF  C7  H6   single    0.970  0.020  1.090
 IGF  C7  H7   single    0.970  0.020  1.090
 IGF  C7  H8   single    0.970  0.020  1.090
 IGF  C6  H9   single    0.970  0.020  1.090
 IGF  C6  H10  single    0.970  0.020  1.090
 IGF  C6  H11  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
 IGF  H3   C1  H2   108.06  3.000
 IGF  H3   C1  H1   108.37  3.000
 IGF  H2   C1  H1   109.10  3.000
 IGF  H3   C1  N1   107.55  3.000
 IGF  H2   C1  N1   110.19  3.000
 IGF  H1   C1  N1   113.42  3.000
 IGF  H4   N1  S1   112.24  3.000
 IGF  H4   N1  C1   114.01  3.000
 IGF  S1   N1  C1   118.28  3.000
 IGF  C2   S1  O2   106.70  3.000
 IGF  O2   S1  O1   119.89  3.000
 IGF  C2   S1  O1   109.18  3.000
 IGF  O1   S1  N1   106.18  3.000
 IGF  O2   S1  N1   106.69  3.000
 IGF  C2   S1  N1   107.64  3.000
 IGF  C5   C2  C3   114.37  3.000
 IGF  C3   C2  S1   123.59  3.000
 IGF  C5   C2  S1   122.03  3.000
 IGF  C6   C3  S2   120.41  3.000
 IGF  C6   C3  C2   130.47  3.000
 IGF  S2   C3  C2   109.11  3.000
 IGF  C4   S2  C3    93.74  3.000
 IGF  C7   C4  C5   128.52  3.000
 IGF  C5   C4  S2   110.20  3.000
 IGF  C7   C4  S2   121.28  3.000
 IGF  H5   C5  C4   123.21  3.000
 IGF  H5   C5  C2   124.21  3.000
 IGF  C4   C5  C2   112.57  3.000
 IGF  H8   C7  H7   107.95  3.000
 IGF  H8   C7  H6   107.91  3.000
 IGF  H7   C7  H6   107.57  3.000
 IGF  H8   C7  C4   109.73  3.000
 IGF  H7   C7  C4   111.68  3.000
 IGF  H6   C7  C4   111.83  3.000
 IGF  H11  C6  H10  107.25  3.000
 IGF  H11  C6  H9   107.84  3.000
 IGF  H10  C6  H9   107.93  3.000
 IGF  H11  C6  C3   111.53  3.000
 IGF  H10  C6  C3   111.08  3.000
 IGF  H9   C6  C3   111.04  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
 IGF  CONST_01  S2  C4  C5  C2     0.00   0.0  0
 IGF  CONST_02  C4  S2  C3  C2     0.00   0.0  0
 IGF  CONST_03  C5  C4  S2  C3     0.00   0.0  0
 IGF  CONST_04  C4  C5  C2  C3     0.00   0.0  0
 IGF  CONST_05  C5  C2  C3  S2     0.00   0.0  0
 IGF  CONST_06  C4  C5  C2  S1   180.00   0.0  0
 IGF  CONST_07  S2  C3  C2  S1   180.00   0.0  0
 IGF  CONST_08  C7  C4  C5  C2   180.00   0.0  0
 IGF  CONST_09  C7  C4  S2  C3   180.00   0.0  0
 IGF  CONST_10  C6  C3  S2  C4   180.00   0.0  0
 IGF  CONST_11  C6  C3  C2  C5   180.00   0.0  0
 IGF  CONST_12  H5  C5  C2  C3   180.00   0.0  0
 IGF  Var_01    C5  C2  S1  N1  -103.16  30.0  2
 IGF  Var_02    H9  C6  C3  C2    68.00  30.0  2
 IGF  Var_03    H6  C7  C4  S2   -59.28  30.0  2
 IGF  Var_04    C2  S1  N1  C1    59.37  30.0  1
 IGF  Var_05    H1  C1  N1  S1   -61.33  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
 IGF  plan-1  S1  0.020
 IGF  plan-1  C2  0.020
 IGF  plan-1  C3  0.020
 IGF  plan-1  S2  0.020
 IGF  plan-1  C4  0.020
 IGF  plan-1  C5  0.020
 IGF  plan-1  C7  0.020
 IGF  plan-1  C6  0.020
 IGF  plan-1  H5  0.020

