# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:09:08 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
#
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
 1TB  1TB  'methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate'  ligand  44  27  .  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_1TB
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
 1TB  C4    C  CR16  0  -0.239  -3.0660  -2.5728   1.9959
 1TB  C5    C  CR16  0  -0.220  -3.8698  -1.6467   2.6373
 1TB  C6    C  CR16  0  -0.256  -4.0277  -0.3727   2.1082
 1TB  C1    C  CR6   0   0.056  -3.3673  -0.0008   0.9446
 1TB  C2    C  CR6   0  -0.238  -2.5603  -0.9479   0.3072
 1TB  C3    C  CR16  0  -0.211  -2.4180  -2.2286   0.8185
 1TB  C11   C  C     0   0.520  -3.4872   1.4187   0.4914
 1TB  O12   O  O2    0  -0.436  -4.7467   1.7917   0.4160
 1TB  C13   C  CH3   0  -0.426  -5.0112   3.1590   0.0809
 1TB  O11   O  O     0  -0.427  -2.5436   2.1369   0.2830
 1TB  S7    S  S     0   1.398  -1.8100  -0.6085  -1.2633
 1TB  N8    N  NC1   0  -0.815  -0.4556   0.3102  -0.9051
 1TB  C9    C  C     0   0.758   0.5914  -0.1697  -0.1524
 1TB  O7A   O  OS    0  -0.610  -1.3862  -1.8604  -1.8482
 1TB  O7B   O  OS    0  -0.631  -2.6656   0.2824  -2.0208
 1TB  O9    O  O     0  -0.418   0.6524  -1.3181   0.2015
 1TB  N10   N  NT    0  -0.597   1.5275   0.8139   0.1729
 1TB  C2'   C  CR6   0   0.656   2.8725   0.5240   0.1698
 1TB  N1'   N  N     0  -0.475   3.6797   1.4543   0.6721
 1TB  C6'   C  CR6   0   0.390   4.9720   1.1684   0.6297
 1TB  N5'   N  N     0  -0.481   5.4784   0.0479   0.1274
 1TB  C4'   C  CR6   0   0.604   4.5803  -0.7979  -0.3527
 1TB  N3'   N  N     0  -0.461   3.2709  -0.6168  -0.3663
 1TB  C10   C  CH3   0  -0.570   1.0809   2.1724   0.4812
 1TB  O4'   O  O2    0  -0.436   4.9738  -1.9341  -0.8833
 1TB  C5'   C  CH3   0  -0.418   6.3709  -2.2175  -0.9426
 1TB  C7'   C  CH3   0  -0.725   5.9216   2.1561   1.2147
 1TB  H4    H  HCR6  0   0.284  -2.9470  -3.5693   2.3978
 1TB  H5    H  HCR6  0   0.285  -4.3838  -1.9120   3.5510
 1TB  H6    H  HCR6  0   0.286  -4.6611   0.3391   2.6197
 1TB  H3    H  HCR6  0   0.296  -1.8143  -2.9622   0.3054
 1TB  H131  H  HCH3  0   0.247  -4.6324   3.3982  -0.9117
 1TB  H132  H  HCH3  0   0.260  -6.0913   3.2615   0.0931
 1TB  H133  H  HCH3  0   0.247  -4.5707   3.8354   0.8121
 1TB  HN8   H  HNC1  0   0.455  -0.4891   1.2682  -1.2326
 1TB  H101  H  HCH3  0   0.270   0.0485   2.1510   0.8159
 1TB  H102  H  HCH3  0   0.289   1.6858   2.5745   1.2856
 1TB  H103  H  HCH3  0   0.261   1.1684   2.8315  -0.3832
 1TB  H5'1  H  HCH3  0   0.241   6.9030  -1.4776  -1.5394
 1TB  H5'2  H  HCH3  0   0.241   6.8123  -2.2610   0.0523
 1TB  H5'3  H  HCH3  0   0.255   6.4503  -3.1911  -1.4173
 1TB  H7'1  H  HCH3  0   0.272   6.0818   1.9185   2.2688
 1TB  H7'2  H  HCH3  0   0.259   6.8877   2.1118   0.7172
 1TB  H7'3  H  HCH3  0   0.259   5.5212   3.1656   1.1599

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
 1TB  C4   C5    aromatic  1.384  0.020  1.384
 1TB  C4   C3    aromatic  1.387  0.020  1.387
 1TB  C4   H4    single    0.930  0.020  1.080
 1TB  C5   C6    aromatic  1.389  0.020  1.389
 1TB  C5   H5    single    0.930  0.020  1.080
 1TB  C6   C1    aromatic  1.389  0.020  1.389
 1TB  C6   H6    single    0.930  0.020  1.080
 1TB  C1   C2    aromatic  1.398  0.020  1.398
 1TB  C1   C11   single    1.495  0.020  1.495
 1TB  C2   C3    aromatic  1.386  0.020  1.386
 1TB  C2   S7    single    1.773  0.020  1.773
 1TB  C3   H3    single    0.930  0.020  1.080
 1TB  C11  O12   single    1.316  0.020  1.316
 1TB  C11  O11   double    1.204  0.020  1.204
 1TB  O12  C13   single    1.432  0.020  1.432
 1TB  C13  H131  single    0.970  0.020  1.090
 1TB  C13  H132  single    0.970  0.020  1.090
 1TB  C13  H133  single    0.970  0.020  1.090
 1TB  S7   N8    single    1.675  0.020  1.675
 1TB  S7   O7A   double    1.445  0.020  1.445
 1TB  S7   O7B   double    1.449  0.020  1.449
 1TB  N8   C9    single    1.376  0.020  1.376
 1TB  N8   HN8   single    0.860  0.020  1.020
 1TB  C9   O9    double    1.203  0.020  1.203
 1TB  C9   N10   single    1.396  0.020  1.396
 1TB  N10  C2'   single    1.376  0.020  1.376
 1TB  N10  C10   single    1.463  0.020  1.463
 1TB  C2'  N1'   aromatic  1.330  0.020  1.330
 1TB  C2'  N3'   aromatic  1.322  0.020  1.322
 1TB  N1'  C6'   aromatic  1.324  0.020  1.324
 1TB  C6'  N5'   aromatic  1.328  0.020  1.328
 1TB  C6'  C7'   single    1.490  0.020  1.490
 1TB  N5'  C4'   aromatic  1.324  0.020  1.324
 1TB  C4'  N3'   aromatic  1.322  0.020  1.322
 1TB  C4'  O4'   single    1.314  0.020  1.314
 1TB  C10  H101  single    0.970  0.020  1.090
 1TB  C10  H102  single    0.970  0.020  1.090
 1TB  C10  H103  single    0.970  0.020  1.090
 1TB  O4'  C5'   single    1.427  0.020  1.427
 1TB  C5'  H5'1  single    0.970  0.020  1.090
 1TB  C5'  H5'2  single    0.970  0.020  1.090
 1TB  C5'  H5'3  single    0.970  0.020  1.090
 1TB  C7'  H7'1  single    0.970  0.020  1.090
 1TB  C7'  H7'2  single    0.970  0.020  1.090
 1TB  C7'  H7'3  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
 1TB  H4    C4   C3    119.53  3.000
 1TB  H4    C4   C5    120.56  3.000
 1TB  C3    C4   C5    119.91  3.000
 1TB  H5    C5   C6    119.54  3.000
 1TB  H5    C5   C4    120.23  3.000
 1TB  C6    C5   C4    120.23  3.000
 1TB  H6    C6   C1    119.91  3.000
 1TB  H6    C6   C5    119.36  3.000
 1TB  C1    C6   C5    120.73  3.000
 1TB  C11   C1   C2    123.46  3.000
 1TB  C11   C1   C6    118.05  3.000
 1TB  C2    C1   C6    118.37  3.000
 1TB  S7    C2   C3    117.39  3.000
 1TB  S7    C2   C1    121.22  3.000
 1TB  C3    C2   C1    121.13  3.000
 1TB  H3    C3   C2    120.65  3.000
 1TB  H3    C3   C4    119.73  3.000
 1TB  C2    C3   C4    119.62  3.000
 1TB  O11   C11  O12   124.83  3.000
 1TB  O11   C11  C1    123.78  3.000
 1TB  O12   C11  C1    111.31  3.000
 1TB  C13   O12  C11   117.44  3.000
 1TB  H133  C13  H132  109.66  3.000
 1TB  H133  C13  H131  109.56  3.000
 1TB  H132  C13  H131  109.61  3.000
 1TB  H133  C13  O12   111.17  3.000
 1TB  H132  C13  O12   105.75  3.000
 1TB  H131  C13  O12   111.02  3.000
 1TB  O7B   S7   O7A   119.61  3.000
 1TB  O7B   S7   N8    104.60  3.000
 1TB  O7A   S7   N8    108.94  3.000
 1TB  O7B   S7   C2    109.32  3.000
 1TB  O7A   S7   C2    108.46  3.000
 1TB  N8    S7   C2    104.93  3.000
 1TB  HN8   N8   C9    122.13  3.000
 1TB  HN8   N8   S7    115.01  3.000
 1TB  C9    N8   S7    122.74  3.000
 1TB  N10   C9   O9    124.74  3.000
 1TB  N10   C9   N8    113.07  3.000
 1TB  O9    C9   N8    122.16  3.000
 1TB  C10   N10  C2'   119.64  3.000
 1TB  C10   N10  C9    119.91  3.000
 1TB  C2'   N10  C9    120.43  3.000
 1TB  N3'   C2'  N1'   125.01  3.000
 1TB  N3'   C2'  N10   118.51  3.000
 1TB  N1'   C2'  N10   116.42  3.000
 1TB  C6'   N1'  C2'   115.41  3.000
 1TB  C7'   C6'  N5'   117.69  3.000
 1TB  C7'   C6'  N1'   117.80  3.000
 1TB  N5'   C6'  N1'   124.49  3.000
 1TB  C4'   N5'  C6'   114.67  3.000
 1TB  O4'   C4'  N3'   114.26  3.000
 1TB  O4'   C4'  N5'   119.71  3.000
 1TB  N3'   C4'  N5'   126.03  3.000
 1TB  C4'   N3'  C2'   114.37  3.000
 1TB  H103  C10  H102  108.62  3.000
 1TB  H103  C10  H101  109.43  3.000
 1TB  H102  C10  H101  108.01  3.000
 1TB  H103  C10  N10   111.70  3.000
 1TB  H102  C10  N10   109.30  3.000
 1TB  H101  C10  N10   109.70  3.000
 1TB  C5'   O4'  C4'   118.79  3.000
 1TB  H5'3  C5'  H5'2  109.49  3.000
 1TB  H5'3  C5'  H5'1  109.50  3.000
 1TB  H5'2  C5'  H5'1  109.24  3.000
 1TB  H5'3  C5'  O4'   105.53  3.000
 1TB  H5'2  C5'  O4'   111.52  3.000
 1TB  H5'1  C5'  O4'   111.48  3.000
 1TB  H7'3  C7'  H7'2  110.00  3.000
 1TB  H7'3  C7'  H7'1  107.73  3.000
 1TB  H7'2  C7'  H7'1  107.59  3.000
 1TB  H7'3  C7'  C6'   111.16  3.000
 1TB  H7'2  C7'  C6'   111.08  3.000
 1TB  H7'1  C7'  C6'   109.16  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
 1TB  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 1TB  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 1TB  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 1TB  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 1TB  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 1TB  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 1TB  CONST_07  N5'   C6'  N1'  C2'     0.00   0.0  0
 1TB  CONST_08  N5'   C4'  N3'  C2'     0.00   0.0  0
 1TB  CONST_09  C4'   N3'  C2'  N1'     0.00   0.0  0
 1TB  CONST_10  C4'   N5'  C6'  N1'     0.00   0.0  0
 1TB  CONST_11  N3'   C2'  N1'  C6'     0.00   0.0  0
 1TB  CONST_12  N3'   C4'  N5'  C6'     0.00   0.0  0
 1TB  CONST_13  S7    C2   C3   C4    180.00   0.0  0
 1TB  CONST_14  C11   C1   C6   C5    180.00   0.0  0
 1TB  CONST_15  S7    C2   C1   C6    180.00   0.0  0
 1TB  CONST_16  C11   C1   C2   C3    180.00   0.0  0
 1TB  CONST_17  C6'   N1'  C2'  N10   180.00   0.0  0
 1TB  CONST_18  C4'   N3'  C2'  N10   180.00   0.0  0
 1TB  CONST_19  C7'   C6'  N1'  C2'   180.00   0.0  0
 1TB  CONST_20  O4'   C4'  N3'  C2'   180.00   0.0  0
 1TB  CONST_21  O4'   C4'  N5'  C6'   180.00   0.0  0
 1TB  CONST_22  C7'   C6'  N5'  C4'   180.00   0.0  0
 1TB  CONST_23  H6    C6   C5   C4    180.00   0.0  0
 1TB  CONST_24  H3    C3   C4   C5    180.00   0.0  0
 1TB  CONST_25  H4    C4   C5   C6    180.00   0.0  0
 1TB  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 1TB  CONST_27  N1'   C2'  N10  C9    180.00   0.0  0
 1TB  CONST_28  N3'   C2'  N10  C9      0.00   0.0  0
 1TB  CONST_29  C10   N10  C2'  N1'     0.00   0.0  0
 1TB  CONST_30  C10   N10  C2'  N3'   180.00   0.0  0
 1TB  CONST_33  O9    C9   N8   S7      0.00   0.0  0
 1TB  CONST_35  N10   C9   N8   S7    180.00   0.0  0
 1TB  CONST_37  HN8   N8   C9   O9    180.00   0.0  0
 1TB  Var_01    O12   C11  C1   C6    -52.36  30.0  2
 1TB  Var_02    N8    S7   C2   C1     80.53  30.0  2
 1TB  Var_03    H7'1  C7'  C6'  N1'    90.42  30.0  2
 1TB  Var_04    C9    N8   S7   C2     63.02  30.0  3
 1TB  Var_05    H101  C10  N10  C2'  -158.16  30.0  3
 1TB  Var_06    H5'1  C5'  O4'  C4'   -60.94  30.0  3
 1TB  Var_07    H131  C13  O12  C11    62.41  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
 1TB  plan-1  C4   0.020
 1TB  plan-1  C5   0.020
 1TB  plan-1  C6   0.020
 1TB  plan-1  C1   0.020
 1TB  plan-1  C2   0.020
 1TB  plan-1  C3   0.020
 1TB  plan-1  C11  0.020
 1TB  plan-1  S7   0.020
 1TB  plan-1  H4   0.020
 1TB  plan-1  H5   0.020
 1TB  plan-1  H6   0.020
 1TB  plan-1  H3   0.020
 1TB  plan-2  C1   0.020
 1TB  plan-2  C11  0.020
 1TB  plan-2  O12  0.020
 1TB  plan-2  O11  0.020
 1TB  plan-3  N10  0.020
 1TB  plan-3  C2'  0.020
 1TB  plan-3  N1'  0.020
 1TB  plan-3  C6'  0.020
 1TB  plan-3  N5'  0.020
 1TB  plan-3  C4'  0.020
 1TB  plan-3  N3'  0.020
 1TB  plan-3  O4'  0.020
 1TB  plan-3  C7'  0.020
 1TB  plan-4  S7   0.020
 1TB  plan-4  N8   0.020
 1TB  plan-4  C9   0.020
 1TB  plan-4  O9   0.020
 1TB  plan-4  N10  0.020
 1TB  plan-4  C2'  0.020
 1TB  plan-4  C10  0.020
 1TB  plan-4  HN8  0.020

