# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:45:35 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CNc1nc(Cl)nc(Nc2ccc(cc2)[S](N)(=O)=O)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
 DWH  DWH  'methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate'  ligand  37  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DWH
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
 DWH  C1    C   CR6   0  -0.230  -4.4980   0.6225   0.1027
 DWH  N1    N   NC2   0  -0.886  -6.5202   0.4713  -1.5886
 DWH  O1    O   OS    0  -0.670  -6.6315  -0.8804   0.4865
 DWH  S1    S   S     0   1.360  -6.2503   0.4534   0.0425
 DWH  C2    C   CR16  0  -0.224  -3.9204   1.8184   0.5050
 DWH  O2    O   OS    0  -0.654  -6.8375   1.5988   0.7261
 DWH  C3    C   CR16  0  -0.342  -2.5449   1.9263   0.5442
 DWH  C4    C   CR6   0   0.385  -1.7255   0.8487   0.1887
 DWH  C5    C   CR16  0  -0.296  -2.3218  -0.3535  -0.2097
 DWH  C6    C   CR16  0  -0.204  -3.6994  -0.4566  -0.2506
 DWH  N7    N   NH1   0  -0.767  -0.3590   1.0742   0.2583
 DWH  C8    C   CR6   0   0.641   0.7012   0.2654   0.0246
 DWH  N9    N   N     0  -0.500   1.8884   0.8352   0.1651
 DWH  C10   C   CR6   0   0.644   2.9324   0.0391  -0.0613
 DWH  N11   N   NH1   0  -0.657   4.1500   0.5581   0.0578
 DWH  N12   N   N     0  -0.451   2.8385  -1.2610  -0.4050
 DWH  C13   C   CR6   0   0.346   1.6082  -1.6810  -0.5060
 DWH  CL13  CL  CL    0  -0.085   1.4098  -3.3386  -0.9447
 DWH  N14   N   N     0  -0.462   0.4977  -1.0117  -0.3176
 DWH  C15   C   CH2   0  -0.372   5.3569  -0.1910  -0.1581
 DWH  C16   C   C     0   0.569   6.5522   0.7170   0.0009
 DWH  C17   C   CH3   0  -0.425   8.9019   0.7707  -0.0841
 DWH  O17   O   O2    0  -0.445   7.6703   0.0529  -0.2076
 DWH  O18   O   O     0  -0.442   6.4884   1.8864   0.2822
 DWH  HN11  H   HNH1  0   0.410   4.2240   1.5340   0.3038
 DWH  HN1   H   HNC2  0   0.414  -6.4049   1.3951  -1.9927
 DWH  H2    H   HCR6  0   0.286  -4.5264   2.6674   0.7890
 DWH  H3    H   HCR6  0   0.287  -2.0987   2.8611   0.8607
 DWH  H5    H   HCR6  0   0.305  -1.7207  -1.2038  -0.4841
 DWH  H15   H   HCH2  0   0.295   5.4485  -1.0173   0.5530
 DWH  H15A  H   HCH2  0   0.296   5.3798  -0.6346  -1.1572
 DWH  H6    H   HCR6  0   0.286  -4.1400  -1.3930  -0.5660
 DWH  HN7   H   HNH1  0   0.423  -0.0891   2.0079   0.5338
 DWH  H17   H   HCH3  0   0.245   8.9592   1.5839  -0.8064
 DWH  H17A  H   HCH3  0   0.246   9.0272   1.1684   0.9221
 DWH  H17B  H   HCH3  0   0.258   9.6862   0.0489  -0.2889
 DWH  HN1A  H   HNC2  0   0.418  -7.4396   0.1027  -1.8147

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
 DWH  C2    C1    aromatic  1.388  0.020  1.388
 DWH  C6    C1    aromatic  1.388  0.020  1.388
 DWH  C1    S1    single    1.762  0.020  1.762
 DWH  N1    HN1   single    0.890  0.020  1.040
 DWH  N1    S1    single    1.653  0.020  1.653
 DWH  N1    HN1A  single    0.890  0.020  1.040
 DWH  O1    S1    double    1.456  0.020  1.456
 DWH  S1    O2    double    1.457  0.020  1.457
 DWH  C3    C2    aromatic  1.380  0.020  1.380
 DWH  C2    H2    single    0.930  0.020  1.080
 DWH  C4    C3    aromatic  1.400  0.020  1.400
 DWH  H3    C3    single    0.930  0.020  1.080
 DWH  N7    C4    single    1.387  0.020  1.387
 DWH  C4    C5    aromatic  1.400  0.020  1.400
 DWH  H5    C5    single    0.930  0.020  1.080
 DWH  C5    C6    aromatic  1.382  0.020  1.382
 DWH  C6    H6    single    0.930  0.020  1.080
 DWH  C8    N7    single    1.354  0.020  1.354
 DWH  N7    HN7   single    0.860  0.020  1.020
 DWH  N9    C8    aromatic  1.324  0.020  1.324
 DWH  N14   C8    aromatic  1.338  0.020  1.338
 DWH  C10   N9    aromatic  1.332  0.020  1.332
 DWH  N11   C10   single    1.329  0.020  1.329
 DWH  N12   C10   aromatic  1.348  0.020  1.348
 DWH  HN11  N11   single    0.860  0.020  1.020
 DWH  N11   C15   single    1.437  0.020  1.437
 DWH  N12   C13   aromatic  1.304  0.020  1.304
 DWH  CL13  C13   single    1.726  0.020  1.726
 DWH  C13   N14   aromatic  1.310  0.020  1.310
 DWH  C16   C15   single    1.509  0.020  1.509
 DWH  C15   H15   single    0.970  0.020  1.090
 DWH  C15   H15A  single    0.970  0.020  1.090
 DWH  O18   C16   double    1.204  0.020  1.204
 DWH  O17   C16   single    1.317  0.020  1.317
 DWH  H17A  C17   single    0.970  0.020  1.090
 DWH  H17B  C17   single    0.970  0.020  1.090
 DWH  C17   H17   single    0.970  0.020  1.090
 DWH  C17   O17   single    1.431  0.020  1.431

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
 DWH  C6    C1   C2    120.28  3.000
 DWH  C6    C1   S1    119.27  3.000
 DWH  C2    C1   S1    120.45  3.000
 DWH  HN1A  N1   HN1   110.14  3.000
 DWH  HN1A  N1   S1    111.31  3.000
 DWH  HN1   N1   S1    112.59  3.000
 DWH  O2    S1   O1    118.12  3.000
 DWH  O2    S1   N1    112.86  3.000
 DWH  O1    S1   N1    105.54  3.000
 DWH  O2    S1   C1    108.02  3.000
 DWH  O1    S1   C1    109.75  3.000
 DWH  N1    S1   C1    101.25  3.000
 DWH  H2    C2   C3    119.32  3.000
 DWH  H2    C2   C1    121.31  3.000
 DWH  C3    C2   C1    119.37  3.000
 DWH  H3    C3   C4    119.83  3.000
 DWH  H3    C3   C2    119.10  3.000
 DWH  C4    C3   C2    121.06  3.000
 DWH  N7    C4   C5    125.01  3.000
 DWH  C5    C4   C3    118.95  3.000
 DWH  N7    C4   C3    116.03  3.000
 DWH  H5    C5   C6    119.34  3.000
 DWH  C6    C5   C4    119.81  3.000
 DWH  H5    C5   C4    120.85  3.000
 DWH  H6    C6   C5    118.63  3.000
 DWH  H6    C6   C1    120.84  3.000
 DWH  C5    C6   C1    120.52  3.000
 DWH  HN7   N7   C8    112.96  3.000
 DWH  HN7   N7   C4    115.30  3.000
 DWH  C8    N7   C4    131.75  3.000
 DWH  N14   C8   N9    125.05  3.000
 DWH  N14   C8   N7    119.70  3.000
 DWH  N9    C8   N7    115.25  3.000
 DWH  C10   N9   C8    115.30  3.000
 DWH  N12   C10  N11   117.61  3.000
 DWH  N12   C10  N9    124.41  3.000
 DWH  N11   C10  N9    117.99  3.000
 DWH  HN11  N11  C15   118.64  3.000
 DWH  C15   N11  C10   123.54  3.000
 DWH  HN11  N11  C10   117.82  3.000
 DWH  C13   N12  C10   113.34  3.000
 DWH  N14   C13  CL13  115.45  3.000
 DWH  N14   C13  N12   128.61  3.000
 DWH  CL13  C13  N12   115.94  3.000
 DWH  C13   N14  C8    113.30  3.000
 DWH  H15A  C15  H15   106.61  3.000
 DWH  H15A  C15  C16   108.89  3.000
 DWH  H15   C15  C16   108.63  3.000
 DWH  H15A  C15  N11   111.50  3.000
 DWH  H15   C15  N11   111.50  3.000
 DWH  C16   C15  N11   109.61  3.000
 DWH  O18   C16  O17   124.85  3.000
 DWH  O17   C16  C15   110.62  3.000
 DWH  O18   C16  C15   124.52  3.000
 DWH  H17B  C17  H17A  109.51  3.000
 DWH  H17B  C17  H17   109.48  3.000
 DWH  H17A  C17  H17   109.51  3.000
 DWH  H17   C17  O17   111.26  3.000
 DWH  H17B  C17  O17   105.78  3.000
 DWH  H17A  C17  O17   111.22  3.000
 DWH  C17   O17  C16   117.65  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
 DWH  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 DWH  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 DWH  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 DWH  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 DWH  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 DWH  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 DWH  CONST_07  N12   C10  N9   C8     0.00   0.0  0
 DWH  CONST_08  N12   C13  N14  C8     0.00   0.0  0
 DWH  CONST_09  C13   N14  C8   N9     0.00   0.0  0
 DWH  CONST_10  C13   N12  C10  N9     0.00   0.0  0
 DWH  CONST_11  N14   C8   N9   C10    0.00   0.0  0
 DWH  CONST_12  N14   C13  N12  C10    0.00   0.0  0
 DWH  CONST_13  C3    C2   C1   S1   180.00   0.0  0
 DWH  CONST_14  C5    C6   C1   S1   180.00   0.0  0
 DWH  CONST_15  N7    C4   C3   C2   180.00   0.0  0
 DWH  CONST_16  N7    C4   C5   C6   180.00   0.0  0
 DWH  CONST_17  C10   N9   C8   N7   180.00   0.0  0
 DWH  CONST_18  C13   N14  C8   N7   180.00   0.0  0
 DWH  CONST_19  N11   C10  N9   C8   180.00   0.0  0
 DWH  CONST_20  CL13  C13  N14  C8   180.00   0.0  0
 DWH  CONST_21  CL13  C13  N12  C10  180.00   0.0  0
 DWH  CONST_22  C13   N12  C10  N11  180.00   0.0  0
 DWH  CONST_23  H3    C3   C2   C1   180.00   0.0  0
 DWH  CONST_24  H5    C5   C6   C1   180.00   0.0  0
 DWH  CONST_25  H6    C6   C1   C2   180.00   0.0  0
 DWH  CONST_26  H2    C2   C3   C4   180.00   0.0  0
 DWH  CONST_27  C15   N11  C10  N9   180.00   0.0  0
 DWH  CONST_28  C15   N11  C10  N12    0.00   0.0  0
 DWH  CONST_29  HN11  N11  C10  N9     0.00   0.0  0
 DWH  Var_01    C8    N7   C4   C3   178.14  30.0  2
 DWH  Var_02    N9    C8   N7   C4   178.65  30.0  2
 DWH  Var_03    C2    C1   S1   N1   106.90  30.0  1
 DWH  Var_04    C16   C15  N11  C10  177.54  30.0  3
 DWH  Var_05    HN1   N1   S1   C1   -73.21  30.0  3
 DWH  Var_06    O18   C16  C15  N11    0.81  30.0  2
 DWH  Var_07    H17A  C17  O17  C16   60.97  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
 DWH  plan-1  C1    0.020
 DWH  plan-1  S1    0.020
 DWH  plan-1  C2    0.020
 DWH  plan-1  C3    0.020
 DWH  plan-1  C4    0.020
 DWH  plan-1  C5    0.020
 DWH  plan-1  C6    0.020
 DWH  plan-1  N7    0.020
 DWH  plan-1  H2    0.020
 DWH  plan-1  H3    0.020
 DWH  plan-1  H5    0.020
 DWH  plan-1  H6    0.020
 DWH  plan-2  N7    0.020
 DWH  plan-2  C8    0.020
 DWH  plan-2  N9    0.020
 DWH  plan-2  C10   0.020
 DWH  plan-2  N11   0.020
 DWH  plan-2  N12   0.020
 DWH  plan-2  C13   0.020
 DWH  plan-2  CL13  0.020
 DWH  plan-2  N14   0.020
 DWH  plan-3  C10   0.020
 DWH  plan-3  N11   0.020
 DWH  plan-3  C15   0.020
 DWH  plan-3  HN11  0.020
 DWH  plan-4  C15   0.020
 DWH  plan-4  C16   0.020
 DWH  plan-4  O17   0.020
 DWH  plan-4  O18   0.020

