# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:44:57 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-methyl-N-[(1,3-thiazol-2-yl)carbamoyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2sccn2
#
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
 7GC  7GC  4-methyl-N-[(1,3-thiazol-2-yl)carbamoyl]benzene-1-sulfonamide  ligand  30  19  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7GC
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
 7GC  C1   C  CH3   0  -0.721   4.2170   3.5089   0.4330
 7GC  C9   C  CR16  0  -0.287   3.3955   1.2972   1.3000
 7GC  C14  C  CR16  0  -0.196   2.3342   0.6385  -1.1830
 7GC  C15  C  CR16  0  -0.291   2.9677   1.8557  -0.9925
 7GC  C18  C  CR15  0  -0.019  -5.2163   0.7510   0.8887
 7GC  C19  C  CR15  0  -0.514  -4.8796   1.5207  -0.1714
 7GC  N2   N  NC1   0  -0.847   0.0020  -1.6694   0.4559
 7GC  O3   O  OS    0  -0.642   2.1782  -2.8038   0.4613
 7GC  S4   S  S     0   1.393   1.4780  -1.8113  -0.3312
 7GC  C5   C  CR6   0   0.114   3.5066   2.2038   0.2445
 7GC  N6   N  NH1   0  -0.722  -2.1100  -0.8438   0.7917
 7GC  O7   O  OS    0  -0.621   1.2427  -2.0414  -1.7396
 7GC  S8   S  S2    0   0.230  -3.2867   1.1286  -0.7023
 7GC  N10  N  N     0  -0.421  -4.2643  -0.1388   1.3038
 7GC  O11  O  O     0  -0.464  -0.8377  -0.0513  -0.9048
 7GC  C12  C  CR16  0  -0.206   2.7736   0.0740   1.1291
 7GC  C13  C  CR6   0  -0.223   2.2444  -0.2430  -0.1164
 7GC  C16  C  C     0   0.807  -0.9759  -0.7978   0.0414
 7GC  C17  C  CR5   0   0.302  -3.2082  -0.0480   0.5634
 7GC  H1   H  HCH3  0   0.260   5.2847   3.3922   0.2357
 7GC  H2   H  HCH3  0   0.252   3.8423   4.2717  -0.2479
 7GC  H3   H  HCH3  0   0.252   4.1135   3.8769   1.4527
 7GC  H4   H  HCR6  0   0.267   3.8037   1.5505   2.2703
 7GC  H5   H  HCR6  0   0.283   1.9236   0.3875  -2.1504
 7GC  H6   H  HCR6  0   0.266   3.0415   2.5452  -1.8240
 7GC  H8   H  HCR5  0   0.304  -5.4644   2.2801  -0.6648
 7GC  H9   H  HNC1  0   0.449  -0.1017  -2.2274   1.2956
 7GC  H10  H  HNH1  0   0.435  -2.1957  -1.4881   1.5657
 7GC  H11  H  HCR6  0   0.288   2.7021  -0.6134   1.9615
 7GC  H7   H  HCR5  0   0.273  -6.1618   0.7940   1.4096

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
 7GC  C9   C12  aromatic  1.383  0.020  1.383
 7GC  C9   C5   aromatic  1.396  0.020  1.396
 7GC  C12  C13  aromatic  1.390  0.020  1.390
 7GC  O3   S4   double    1.450  0.020  1.450
 7GC  C1   C5   single    1.498  0.020  1.498
 7GC  C5   C15  aromatic  1.393  0.020  1.393
 7GC  C13  S4   single    1.759  0.020  1.759
 7GC  C13  C14  aromatic  1.387  0.020  1.387
 7GC  S4   O7   double    1.446  0.020  1.446
 7GC  S4   N2   single    1.679  0.020  1.679
 7GC  C15  C14  aromatic  1.385  0.020  1.385
 7GC  N2   C16  single    1.374  0.020  1.374
 7GC  N10  C18  aromatic  1.368  0.020  1.368
 7GC  N10  C17  aromatic  1.293  0.020  1.293
 7GC  C18  C19  aromatic  1.353  0.020  1.353
 7GC  C16  O11  double    1.213  0.020  1.213
 7GC  C16  N6   single    1.361  0.020  1.361
 7GC  C17  N6   single    1.375  0.020  1.375
 7GC  C17  S8   aromatic  1.730  0.020  1.730
 7GC  C19  S8   aromatic  1.724  0.020  1.724
 7GC  C1   H1   single    0.970  0.020  1.090
 7GC  C1   H2   single    0.970  0.020  1.090
 7GC  C1   H3   single    0.970  0.020  1.090
 7GC  C9   H4   single    0.930  0.020  1.080
 7GC  C14  H5   single    0.930  0.020  1.080
 7GC  C15  H6   single    0.930  0.020  1.080
 7GC  C18  H7   single    0.930  0.020  1.080
 7GC  C19  H8   single    0.930  0.020  1.080
 7GC  N2   H9   single    0.860  0.020  1.020
 7GC  N6   H10  single    0.860  0.020  1.020
 7GC  C12  H11  single    0.930  0.020  1.080

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
 7GC  H3   C1   H2   108.43  3.000
 7GC  H3   C1   H1   107.35  3.000
 7GC  H2   C1   H1   107.36  3.000
 7GC  H3   C1   C5   111.54  3.000
 7GC  H2   C1   C5   111.62  3.000
 7GC  H1   C1   C5   110.36  3.000
 7GC  H4   C9   C12  119.16  3.000
 7GC  H4   C9   C5   119.71  3.000
 7GC  C12  C9   C5   121.13  3.000
 7GC  H5   C14  C13  121.09  3.000
 7GC  H5   C14  C15  120.07  3.000
 7GC  C13  C14  C15  118.84  3.000
 7GC  H6   C15  C5   119.75  3.000
 7GC  H6   C15  C14  119.02  3.000
 7GC  C5   C15  C14  121.23  3.000
 7GC  H7   C18  N10  119.26  3.000
 7GC  H7   C18  C19  124.97  3.000
 7GC  N10  C18  C19  115.77  3.000
 7GC  H8   C19  S8   121.36  3.000
 7GC  H8   C19  C18  128.64  3.000
 7GC  S8   C19  C18  110.00  3.000
 7GC  H9   N2   C16  121.76  3.000
 7GC  H9   N2   S4   115.58  3.000
 7GC  C16  N2   S4   122.54  3.000
 7GC  C13  S4   O7   109.37  3.000
 7GC  O7   S4   O3   120.12  3.000
 7GC  C13  S4   O3   109.46  3.000
 7GC  O7   S4   N2   109.08  3.000
 7GC  C13  S4   N2   104.51  3.000
 7GC  O3   S4   N2   103.07  3.000
 7GC  C15  C5   C9   118.57  3.000
 7GC  C15  C5   C1   120.85  3.000
 7GC  C9   C5   C1   120.57  3.000
 7GC  H10  N6   C17  115.36  3.000
 7GC  H10  N6   C16  120.96  3.000
 7GC  C17  N6   C16  123.68  3.000
 7GC  C17  S8   C19   88.36  3.000
 7GC  C17  N10  C18  110.44  3.000
 7GC  H11  C12  C13  121.29  3.000
 7GC  H11  C12  C9   119.78  3.000
 7GC  C13  C12  C9   118.93  3.000
 7GC  C12  C13  S4   118.60  3.000
 7GC  S4   C13  C14  120.08  3.000
 7GC  C12  C13  C14  121.31  3.000
 7GC  O11  C16  N6   123.08  3.000
 7GC  N6   C16  N2   113.92  3.000
 7GC  O11  C16  N2   123.00  3.000
 7GC  N10  C17  S8   115.45  3.000
 7GC  S8   C17  N6   123.45  3.000
 7GC  N10  C17  N6   121.10  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
 7GC  CONST_01  C14  C13  C12  C9     0.00   0.0  0
 7GC  CONST_02  C14  C15  C5   C9     0.00   0.0  0
 7GC  CONST_03  C12  C9   C5   C15    0.00   0.0  0
 7GC  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 7GC  CONST_05  S8   C17  N10  C18    0.00   0.0  0
 7GC  CONST_06  C17  S8   C19  C18    0.00   0.0  0
 7GC  CONST_07  C17  N10  C18  C19    0.00   0.0  0
 7GC  CONST_08  N10  C17  S8   C19    0.00   0.0  0
 7GC  CONST_09  C13  C12  C9   C5     0.00   0.0  0
 7GC  CONST_10  C13  C14  C15  C5     0.00   0.0  0
 7GC  CONST_11  N10  C18  C19  S8     0.00   0.0  0
 7GC  CONST_12  C12  C9   C5   C1   180.00   0.0  0
 7GC  CONST_13  C14  C15  C5   C1   180.00   0.0  0
 7GC  CONST_14  S4   C13  C12  C9   180.00   0.0  0
 7GC  CONST_15  S4   C13  C14  C15  180.00   0.0  0
 7GC  CONST_16  N6   C17  N10  C18  180.00   0.0  0
 7GC  CONST_17  N6   C17  S8   C19  180.00   0.0  0
 7GC  CONST_18  H6   C15  C5   C9   180.00   0.0  0
 7GC  CONST_19  H11  C12  C13  C14  180.00   0.0  0
 7GC  CONST_20  H4   C9   C5   C15  180.00   0.0  0
 7GC  CONST_21  H5   C14  C15  C5   180.00   0.0  0
 7GC  CONST_22  H7   C18  C19  S8   180.00   0.0  0
 7GC  CONST_23  H8   C19  C18  N10  180.00   0.0  0
 7GC  CONST_24  C16  N6   C17  S8     0.00   0.0  0
 7GC  CONST_25  C16  N6   C17  N10  180.00   0.0  0
 7GC  CONST_26  H10  N6   C17  S8   180.00   0.0  0
 7GC  CONST_27  C17  N6   C16  O11    0.00   0.0  0
 7GC  CONST_28  C17  N6   C16  N2   180.00   0.0  0
 7GC  CONST_29  O11  C16  N2   S4     0.00   0.0  0
 7GC  CONST_30  N6   C16  N2   S4   180.00   0.0  0
 7GC  CONST_31  H9   N2   C16  O11  180.00   0.0  0
 7GC  Var_01    O3   S4   C13  C14  143.65  30.0  2
 7GC  Var_02    H1   C1   C5   C9    87.74  30.0  2
 7GC  Var_03    C16  N2   S4   C13   64.34  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
 7GC  plan-1  C18  0.020
 7GC  plan-1  C19  0.020
 7GC  plan-1  N6   0.020
 7GC  plan-1  S8   0.020
 7GC  plan-1  N10  0.020
 7GC  plan-1  C17  0.020
 7GC  plan-1  H8   0.020
 7GC  plan-1  H7   0.020
 7GC  plan-2  C1   0.020
 7GC  plan-2  C9   0.020
 7GC  plan-2  C14  0.020
 7GC  plan-2  C15  0.020
 7GC  plan-2  S4   0.020
 7GC  plan-2  C5   0.020
 7GC  plan-2  C12  0.020
 7GC  plan-2  C13  0.020
 7GC  plan-2  H4   0.020
 7GC  plan-2  H5   0.020
 7GC  plan-2  H6   0.020
 7GC  plan-2  H11  0.020
 7GC  plan-3  N2   0.020
 7GC  plan-3  S4   0.020
 7GC  plan-3  N6   0.020
 7GC  plan-3  O11  0.020
 7GC  plan-3  C16  0.020
 7GC  plan-3  C17  0.020
 7GC  plan-3  H9   0.020
 7GC  plan-3  H10  0.020

