# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:44:11 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
#
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
 D9H  D9H  4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide  ligand  35  22  .  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_D9H
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
 D9H  C1    C   CR6   0  -0.238  -3.6917   0.4334  -0.1059
 D9H  N1    N   NC2   0  -0.964  -5.7940   1.4684  -1.3188
 D9H  O1    O   OS    0  -0.635  -5.6429  -1.0923  -0.9270
 D9H  S1    S   S     0   1.369  -5.4268   0.2112  -0.3117
 D9H  C2    C   CR16  0  -0.232  -3.2247   1.5529   0.5758
 D9H  O2    O   OS    0  -0.581  -6.1134   0.4994   0.9400
 D9H  C3    C   CR16  0  -0.299  -1.8703   1.7189   0.7559
 D9H  C4    C   CR6   0   0.361  -0.9548   0.7742   0.2675
 D9H  C5    C   CR16  0  -0.303  -1.4373  -0.3466  -0.4115
 D9H  C6    C   CR16  0  -0.193  -2.8018  -0.5088  -0.5929
 D9H  N7    N   NH1   0  -0.730   0.3827   1.0492   0.5075
 D9H  C8    C   CR6   0   0.552   1.5112   0.3600   0.2145
 D9H  N9    N   N     0  -0.487   2.6390   0.9324   0.6068
 D9H  C10   C   CR6   0   0.624   3.7528   0.2548   0.3269
 D9H  N11   N   NH1   0  -0.654   4.9134   0.7798   0.7099
 D9H  N12   N   N     0  -0.425   3.7757  -0.9322  -0.3137
 D9H  C13   C   CR6   0   0.366   2.5925  -1.3695  -0.6376
 D9H  CL13  CL  CL    0  -0.005   2.5469  -2.8890  -1.4580
 D9H  N14   N   N     0  -0.451   1.4252  -0.8109  -0.4257
 D9H  C15   C   CH2   0  -0.296   6.2100   0.1673   0.5037
 D9H  C16   C   CH2   0  -0.178   6.7654   0.3929  -0.8944
 D9H  O17   O   OH1   0  -0.600   6.9534   1.7556  -1.1970
 D9H  HN1   H   HNC2  0   0.397  -5.4724   1.3160  -2.2694
 D9H  HN11  H   HNH1  0   0.411   4.8682   1.6631   1.1925
 D9H  H2    H   HCR6  0   0.283  -3.9055   2.2994   0.9629
 D9H  H3    H   HCR6  0   0.260  -1.5105   2.5948   1.2817
 D9H  H5    H   HCR6  0   0.262  -0.7629  -1.0914  -0.7988
 D9H  H15   H   HCH2  0   0.204   6.8824   0.5976   1.2456
 D9H  H15A  H   HCH2  0   0.283   6.1515  -0.9035   0.7009
 D9H  H6    H   HCR6  0   0.277  -3.1554  -1.3838  -1.1205
 D9H  H16   H   HCH2  0   0.226   7.7446  -0.0868  -0.9513
 D9H  H16A  H   HCH2  0   0.126   6.1214  -0.1020  -1.6302
 D9H  HN7   H   HNH1  0   0.392   0.5654   1.9122   0.9998
 D9H  HO17  H   HOH1  0   0.476   6.0888   2.1676  -1.2858
 D9H  HN1A  H   HNC2  0   0.401  -6.7895   1.6710  -1.3135

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
 D9H  C6    C1    aromatic  1.385  0.020  1.385
 D9H  C2    C1    aromatic  1.391  0.020  1.391
 D9H  C1    S1    single    1.761  0.020  1.761
 D9H  N1    HN1   single    0.890  0.020  1.040
 D9H  N1    S1    single    1.652  0.020  1.652
 D9H  N1    HN1A  single    0.890  0.020  1.040
 D9H  O1    S1    double    1.458  0.020  1.458
 D9H  S1    O2    double    1.456  0.020  1.456
 D9H  C3    C2    aromatic  1.376  0.020  1.376
 D9H  C2    H2    single    0.930  0.020  1.080
 D9H  C4    C3    aromatic  1.403  0.020  1.403
 D9H  H3    C3    single    0.930  0.020  1.080
 D9H  N7    C4    single    1.386  0.020  1.386
 D9H  C4    C5    aromatic  1.397  0.020  1.397
 D9H  H5    C5    single    0.930  0.020  1.080
 D9H  C5    C6    aromatic  1.386  0.020  1.386
 D9H  C6    H6    single    0.930  0.020  1.080
 D9H  C8    N7    single    1.354  0.020  1.354
 D9H  N7    HN7   single    0.860  0.020  1.020
 D9H  N9    C8    aromatic  1.324  0.020  1.324
 D9H  N14   C8    aromatic  1.337  0.020  1.337
 D9H  C10   N9    aromatic  1.333  0.020  1.333
 D9H  N11   C10   single    1.330  0.020  1.330
 D9H  N12   C10   aromatic  1.349  0.020  1.349
 D9H  HN11  N11   single    0.860  0.020  1.020
 D9H  C15   N11   single    1.449  0.020  1.449
 D9H  N12   C13   aromatic  1.302  0.020  1.302
 D9H  CL13  C13   single    1.727  0.020  1.727
 D9H  C13   N14   aromatic  1.311  0.020  1.311
 D9H  C16   C15   single    1.521  0.020  1.521
 D9H  H15   C15   single    0.970  0.020  1.090
 D9H  C15   H15A  single    0.970  0.020  1.090
 D9H  H16A  C16   single    0.970  0.020  1.090
 D9H  H16   C16   single    0.970  0.020  1.090
 D9H  C16   O17   single    1.408  0.020  1.408
 D9H  HO17  O17   single    0.850  0.020  0.980

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
 D9H  C6    C1   C2    120.27  3.000
 D9H  C2    C1   S1    119.30  3.000
 D9H  C6    C1   S1    120.41  3.000
 D9H  HN1A  N1   HN1   110.20  3.000
 D9H  HN1A  N1   S1    111.49  3.000
 D9H  HN1   N1   S1    112.72  3.000
 D9H  O2    S1   O1    118.03  3.000
 D9H  O2    S1   N1    105.58  3.000
 D9H  O1    S1   N1    112.97  3.000
 D9H  O2    S1   C1    109.81  3.000
 D9H  O1    S1   C1    107.95  3.000
 D9H  N1    S1   C1    101.20  3.000
 D9H  H2    C2   C3    119.29  3.000
 D9H  H2    C2   C1    121.28  3.000
 D9H  C3    C2   C1    119.43  3.000
 D9H  H3    C3   C4    119.78  3.000
 D9H  H3    C3   C2    119.21  3.000
 D9H  C4    C3   C2    121.02  3.000
 D9H  N7    C4   C5    125.22  3.000
 D9H  C5    C4   C3    118.96  3.000
 D9H  N7    C4   C3    115.83  3.000
 D9H  H5    C5   C6    119.25  3.000
 D9H  C6    C5   C4    119.85  3.000
 D9H  H5    C5   C4    120.90  3.000
 D9H  H6    C6   C5    118.72  3.000
 D9H  H6    C6   C1    120.81  3.000
 D9H  C5    C6   C1    120.47  3.000
 D9H  HN7   N7   C8    112.92  3.000
 D9H  HN7   N7   C4    115.35  3.000
 D9H  C8    N7   C4    131.72  3.000
 D9H  N14   C8   N9    125.11  3.000
 D9H  N14   C8   N7    119.71  3.000
 D9H  N9    C8   N7    115.19  3.000
 D9H  C10   N9   C8    115.44  3.000
 D9H  N12   C10  N11   117.98  3.000
 D9H  N12   C10  N9    124.13  3.000
 D9H  N11   C10  N9    117.89  3.000
 D9H  HN11  N11  C15   118.61  3.000
 D9H  C15   N11  C10   124.97  3.000
 D9H  HN11  N11  C10   116.41  3.000
 D9H  C13   N12  C10   113.46  3.000
 D9H  N14   C13  CL13  115.34  3.000
 D9H  N14   C13  N12   128.72  3.000
 D9H  CL13  C13  N12   115.95  3.000
 D9H  C13   N14  C8    113.15  3.000
 D9H  H15A  C15  H15   107.32  3.000
 D9H  H15A  C15  C16   109.36  3.000
 D9H  H15   C15  C16   110.00  3.000
 D9H  H15A  C15  N11   109.96  3.000
 D9H  H15   C15  N11   106.76  3.000
 D9H  C16   C15  N11   113.25  3.000
 D9H  H16A  C16  H16   107.07  3.000
 D9H  H16   C16  O17   107.11  3.000
 D9H  H16A  C16  O17   111.78  3.000
 D9H  O17   C16  C15   112.93  3.000
 D9H  H16   C16  C15   108.07  3.000
 D9H  H16A  C16  C15   109.61  3.000
 D9H  HO17  O17  C16   108.32  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
 D9H  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 D9H  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 D9H  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 D9H  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 D9H  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 D9H  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 D9H  CONST_07  N12   C10  N9   C8      0.00   0.0  0
 D9H  CONST_08  N12   C13  N14  C8      0.00   0.0  0
 D9H  CONST_09  C13   N14  C8   N9      0.00   0.0  0
 D9H  CONST_10  C13   N12  C10  N9      0.00   0.0  0
 D9H  CONST_11  N14   C8   N9   C10     0.00   0.0  0
 D9H  CONST_12  N14   C13  N12  C10     0.00   0.0  0
 D9H  CONST_13  C5    C6   C1   S1    180.00   0.0  0
 D9H  CONST_14  C3    C2   C1   S1    180.00   0.0  0
 D9H  CONST_15  N7    C4   C3   C2    180.00   0.0  0
 D9H  CONST_16  N7    C4   C5   C6    180.00   0.0  0
 D9H  CONST_17  C10   N9   C8   N7    180.00   0.0  0
 D9H  CONST_18  C13   N14  C8   N7    180.00   0.0  0
 D9H  CONST_19  N11   C10  N9   C8    180.00   0.0  0
 D9H  CONST_20  CL13  C13  N14  C8    180.00   0.0  0
 D9H  CONST_21  CL13  C13  N12  C10   180.00   0.0  0
 D9H  CONST_22  C13   N12  C10  N11   180.00   0.0  0
 D9H  CONST_23  H5    C5   C6   C1    180.00   0.0  0
 D9H  CONST_24  H3    C3   C2   C1    180.00   0.0  0
 D9H  CONST_25  H6    C6   C1   C2    180.00   0.0  0
 D9H  CONST_26  H2    C2   C3   C4    180.00   0.0  0
 D9H  CONST_27  C15   N11  C10  N9    180.00   0.0  0
 D9H  CONST_28  C15   N11  C10  N12     0.00   0.0  0
 D9H  CONST_29  HN11  N11  C10  N9      0.00   0.0  0
 D9H  Var_01    C8    N7   C4   C3    178.28  30.0  3
 D9H  Var_02    N9    C8   N7   C4   -179.72  30.0  1
 D9H  Var_03    C6    C1   S1   N1   -114.29  30.0  2
 D9H  Var_04    C16   C15  N11  C10    81.30  30.0  1
 D9H  Var_05    HN1   N1   S1   C1     73.39  30.0  3
 D9H  Var_06    O17   C16  C15  N11    60.80  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
 D9H  plan-1  C1    0.020
 D9H  plan-1  S1    0.020
 D9H  plan-1  C2    0.020
 D9H  plan-1  C3    0.020
 D9H  plan-1  C4    0.020
 D9H  plan-1  C5    0.020
 D9H  plan-1  C6    0.020
 D9H  plan-1  N7    0.020
 D9H  plan-1  H2    0.020
 D9H  plan-1  H3    0.020
 D9H  plan-1  H5    0.020
 D9H  plan-1  H6    0.020
 D9H  plan-2  N7    0.020
 D9H  plan-2  C8    0.020
 D9H  plan-2  N9    0.020
 D9H  plan-2  C10   0.020
 D9H  plan-2  N11   0.020
 D9H  plan-2  N12   0.020
 D9H  plan-2  C13   0.020
 D9H  plan-2  CL13  0.020
 D9H  plan-2  N14   0.020
 D9H  plan-3  C10   0.020
 D9H  plan-3  N11   0.020
 D9H  plan-3  C15   0.020
 D9H  plan-3  HN11  0.020

