# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 12:38:25 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](C)Nc1ccnc(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
 6AE  6AE  4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide  ligand  42  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6AE
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
 6AE  C5   C  CR6   0  -0.239  -4.1847   0.2883   0.0865
 6AE  C6   C  CR16  0  -0.225  -3.5674   1.4443   0.5466
 6AE  C7   C  CR16  0  -0.350  -2.1908   1.5000   0.6075
 6AE  C8   C  CR6   0   0.388  -1.3998   0.4099   0.2139
 6AE  C10  C  CR16  0  -0.203  -3.4185  -0.8022  -0.3049
 6AE  C15  C  CR16  0  -0.449   3.1439  -1.7812  -0.4814
 6AE  C20  C  CH1   0   0.035   6.7950   0.4687  -0.4205
 6AE  C22  C  CH3   0  -0.703   6.4983   0.7670  -1.8801
 6AE  O21  O  OH1   0  -0.670   6.9114   1.6511   0.3488
 6AE  C19  C  CH1   0  -0.108   5.7698  -0.4964   0.1943
 6AE  C23  C  CH3   0  -0.650   6.1890  -0.9871   1.5751
 6AE  N18  N  NH1   0  -0.655   4.4646   0.1301   0.2332
 6AE  C14  C  CR6   0   0.545   3.2824  -0.4630   0.0077
 6AE  N13  N  N     0  -0.529   2.1993   0.2740   0.2609
 6AE  C16  C  CR16  0  -0.005   1.8607  -2.2178  -0.6800
 6AE  N17  N  N     0  -0.496   0.7706  -1.4842  -0.4393
 6AE  C12  C  CR6   0   0.605   1.0104  -0.2677   0.0249
 6AE  N11  N  NH1   0  -0.768  -0.0364   0.5720   0.3156
 6AE  C9   C  CR16  0  -0.306  -2.0395  -0.7507  -0.2457
 6AE  S1   S  S     0   1.357  -5.9374   0.1811   0.0077
 6AE  O2   O  OS    0  -0.673  -6.3709  -1.1434   0.4338
 6AE  O3   O  OS    0  -0.657  -6.4963   1.3384   0.6967
 6AE  N4   N  NC2   0  -0.887  -6.1949   0.2235  -1.6263
 6AE  H1   H  HCR6  0   0.282  -4.1463   2.3014   0.8614
 6AE  H2   H  HCR6  0   0.280  -1.7162   2.4035   0.9704
 6AE  H3   H  HCR6  0   0.282  -3.8883  -1.7084  -0.6642
 6AE  H4   H  HCR6  0   0.278   3.9832  -2.4268  -0.6887
 6AE  H5   H  HCH1  0   0.230   7.7662  -0.0334  -0.3592
 6AE  H6   H  HCH3  0   0.245   7.2501   1.4365  -2.2988
 6AE  H7   H  HCH3  0   0.238   6.5036  -0.1496  -2.4704
 6AE  H8   H  HCH3  0   0.230   5.5182   1.2337  -2.0026
 6AE  H9   H  HOH1  0   0.450   6.3114   2.3136  -0.0076
 6AE  H10  H  HCH1  0   0.251   5.7210  -1.3521  -0.4807
 6AE  H11  H  HCH3  0   0.229   6.2433  -0.1635   2.2875
 6AE  H12  H  HCH3  0   0.236   5.4763  -1.7189   1.9569
 6AE  H13  H  HCH3  0   0.230   7.1693  -1.4639   1.5333
 6AE  H14  H  HNH1  0   0.379   4.4045   1.0241   0.6993
 6AE  H15  H  HCR6  0   0.268   1.6845  -3.2200  -1.0543
 6AE  H16  H  HNH1  0   0.410   0.2684   1.4676   0.6670
 6AE  H17  H  HCR6  0   0.298  -1.4598  -1.6048  -0.5524
 6AE  H18  H  HNC2  0   0.413  -6.0257   1.1424  -2.0227
 6AE  H19  H  HNC2  0   0.416  -7.1328  -0.0894  -1.8604

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
 6AE  C9   C10  aromatic  1.381  0.020  1.381
 6AE  C9   C8   aromatic  1.403  0.020  1.403
 6AE  O3   S1   double    1.458  0.020  1.458
 6AE  C10  C5   aromatic  1.389  0.020  1.389
 6AE  N11  C8   single    1.377  0.020  1.377
 6AE  N11  C12  single    1.373  0.020  1.373
 6AE  C8   C7   aromatic  1.403  0.020  1.403
 6AE  N17  C12  aromatic  1.324  0.020  1.324
 6AE  N17  C16  aromatic  1.336  0.020  1.336
 6AE  C12  N13  aromatic  1.328  0.020  1.328
 6AE  C5   S1   single    1.758  0.020  1.758
 6AE  C5   C6   aromatic  1.389  0.020  1.389
 6AE  C16  C15  aromatic  1.370  0.020  1.370
 6AE  S1   N4   single    1.655  0.020  1.655
 6AE  S1   O2   double    1.457  0.020  1.457
 6AE  C7   C6   aromatic  1.379  0.020  1.379
 6AE  N13  C14  aromatic  1.334  0.020  1.334
 6AE  C15  C14  aromatic  1.413  0.020  1.413
 6AE  C14  N18  single    1.342  0.020  1.342
 6AE  C23  C19  single    1.524  0.020  1.524
 6AE  N18  C19  single    1.448  0.020  1.448
 6AE  C19  C20  single    1.536  0.020  1.536
 6AE  O21  C20  single    1.415  0.020  1.415
 6AE  C20  C22  single    1.519  0.020  1.519
 6AE  C6   H1   single    0.930  0.020  1.080
 6AE  C7   H2   single    0.930  0.020  1.080
 6AE  C10  H3   single    0.930  0.020  1.080
 6AE  C15  H4   single    0.930  0.020  1.080
 6AE  C20  H5   single    0.970  0.020  1.090
 6AE  C22  H6   single    0.970  0.020  1.090
 6AE  C22  H7   single    0.970  0.020  1.090
 6AE  C22  H8   single    0.970  0.020  1.090
 6AE  O21  H9   single    0.850  0.020  0.980
 6AE  C19  H10  single    0.970  0.020  1.090
 6AE  C23  H11  single    0.970  0.020  1.090
 6AE  C23  H12  single    0.970  0.020  1.090
 6AE  C23  H13  single    0.970  0.020  1.090
 6AE  N18  H14  single    0.860  0.020  1.020
 6AE  C16  H15  single    0.930  0.020  1.080
 6AE  N11  H16  single    0.860  0.020  1.020
 6AE  C9   H17  single    0.930  0.020  1.080
 6AE  N4   H18  single    0.890  0.020  1.040
 6AE  N4   H19  single    0.890  0.020  1.040

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
 6AE  S1   C5   C10  119.31  3.000
 6AE  S1   C5   C6   120.58  3.000
 6AE  C10  C5   C6   120.11  3.000
 6AE  H1   C6   C7   119.31  3.000
 6AE  H1   C6   C5   121.22  3.000
 6AE  C7   C6   C5   119.47  3.000
 6AE  H2   C7   C8   119.67  3.000
 6AE  H2   C7   C6   119.07  3.000
 6AE  C8   C7   C6   121.26  3.000
 6AE  C9   C8   N11  124.99  3.000
 6AE  N11  C8   C7   116.49  3.000
 6AE  C9   C8   C7   118.53  3.000
 6AE  H3   C10  C9   118.62  3.000
 6AE  H3   C10  C5   120.77  3.000
 6AE  C9   C10  C5   120.62  3.000
 6AE  H4   C15  C16  120.67  3.000
 6AE  H4   C15  C14  123.27  3.000
 6AE  C16  C15  C14  116.06  3.000
 6AE  H5   C20  C19  106.34  3.000
 6AE  H5   C20  O21  106.24  3.000
 6AE  C19  C20  O21  111.23  3.000
 6AE  H5   C20  C22  108.49  3.000
 6AE  O21  C20  C22  111.98  3.000
 6AE  C19  C20  C22  112.18  3.000
 6AE  H8   C22  H7   107.63  3.000
 6AE  H8   C22  H6   108.25  3.000
 6AE  H7   C22  H6   107.76  3.000
 6AE  H8   C22  C20  111.52  3.000
 6AE  H7   C22  C20  110.74  3.000
 6AE  H6   C22  C20  110.79  3.000
 6AE  H9   O21  C20  108.82  3.000
 6AE  H10  C19  N18  108.39  3.000
 6AE  H10  C19  C23  108.68  3.000
 6AE  N18  C19  C23  111.27  3.000
 6AE  H10  C19  C20  105.96  3.000
 6AE  N18  C19  C20  109.90  3.000
 6AE  C23  C19  C20  112.41  3.000
 6AE  H13  C23  H12  107.91  3.000
 6AE  H13  C23  H11  108.08  3.000
 6AE  H12  C23  H11  108.10  3.000
 6AE  H13  C23  C19  110.68  3.000
 6AE  H12  C23  C19  110.70  3.000
 6AE  H11  C23  C19  111.25  3.000
 6AE  H14  N18  C14  114.61  3.000
 6AE  H14  N18  C19  116.67  3.000
 6AE  C14  N18  C19  126.75  3.000
 6AE  N13  C14  N18  116.05  3.000
 6AE  N18  C14  C15  123.85  3.000
 6AE  N13  C14  C15  120.10  3.000
 6AE  C12  N13  C14  117.89  3.000
 6AE  H15  C16  N17  115.93  3.000
 6AE  H15  C16  C15  119.79  3.000
 6AE  N17  C16  C15  124.28  3.000
 6AE  C12  N17  C16  114.83  3.000
 6AE  N11  C12  N17  119.87  3.000
 6AE  N17  C12  N13  126.83  3.000
 6AE  N11  C12  N13  113.30  3.000
 6AE  H16  N11  C12  112.71  3.000
 6AE  H16  N11  C8   115.43  3.000
 6AE  C12  N11  C8   131.86  3.000
 6AE  H17  C9   C10  119.71  3.000
 6AE  H17  C9   C8   120.27  3.000
 6AE  C10  C9   C8   120.02  3.000
 6AE  N4   S1   O3   112.74  3.000
 6AE  N4   S1   O2   105.41  3.000
 6AE  O3   S1   O2   117.98  3.000
 6AE  O2   S1   C5   109.81  3.000
 6AE  N4   S1   C5   101.41  3.000
 6AE  O3   S1   C5   108.21  3.000
 6AE  H19  N4   H18  110.04  3.000
 6AE  H19  N4   S1   111.30  3.000
 6AE  H18  N4   S1   112.52  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
 6AE  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 6AE  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 6AE  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 6AE  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 6AE  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 6AE  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 6AE  CONST_07  C12  N17  C16  C15     0.00   0.0  0
 6AE  CONST_08  C12  N13  C14  C15     0.00   0.0  0
 6AE  CONST_09  N17  C12  N13  C14     0.00   0.0  0
 6AE  CONST_10  N17  C16  C15  C14     0.00   0.0  0
 6AE  CONST_11  C16  N17  C12  N13     0.00   0.0  0
 6AE  CONST_12  C16  C15  C14  N13     0.00   0.0  0
 6AE  CONST_13  N11  C8   C7   C6    180.00   0.0  0
 6AE  CONST_14  S1   C5   C6   C7    180.00   0.0  0
 6AE  CONST_15  N11  C8   C9   C10   180.00   0.0  0
 6AE  CONST_16  C12  N13  C14  N18   180.00   0.0  0
 6AE  CONST_17  C16  C15  C14  N18   180.00   0.0  0
 6AE  CONST_18  N11  C12  N13  C14   180.00   0.0  0
 6AE  CONST_19  N11  C12  N17  C16   180.00   0.0  0
 6AE  CONST_20  S1   C5   C10  C9    180.00   0.0  0
 6AE  CONST_21  H17  C9   C10  C5    180.00   0.0  0
 6AE  CONST_22  H2   C7   C6   C5    180.00   0.0  0
 6AE  CONST_23  H3   C10  C5   C6    180.00   0.0  0
 6AE  CONST_24  H1   C6   C7   C8    180.00   0.0  0
 6AE  CONST_25  H15  C16  C15  C14   180.00   0.0  0
 6AE  CONST_26  H4   C15  C14  N13   180.00   0.0  0
 6AE  CONST_27  C19  N18  C14  C15     0.00   0.0  0
 6AE  CONST_28  N13  C14  N18  C19   180.00   0.0  0
 6AE  CONST_29  H14  N18  C14  C15   180.00   0.0  0
 6AE  Var_01    C12  N11  C8   C7   -179.99  30.0  2
 6AE  Var_02    N17  C12  N11  C8     -0.38  30.0  2
 6AE  Var_03    O3   S1   C5   C6     -9.83  30.0  2
 6AE  Var_04    H18  N4   S1   C5    -72.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6AE  chir_01  C20  C19  O21  C22  positiv
 6AE  chir_02  C19  N18  C20  C23  negativ

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
 6AE  plan-1  C15  0.020
 6AE  plan-1  N18  0.020
 6AE  plan-1  C14  0.020
 6AE  plan-1  N13  0.020
 6AE  plan-1  C16  0.020
 6AE  plan-1  N17  0.020
 6AE  plan-1  C12  0.020
 6AE  plan-1  N11  0.020
 6AE  plan-1  H4   0.020
 6AE  plan-1  H15  0.020
 6AE  plan-2  C5   0.020
 6AE  plan-2  C6   0.020
 6AE  plan-2  C7   0.020
 6AE  plan-2  C8   0.020
 6AE  plan-2  C10  0.020
 6AE  plan-2  N11  0.020
 6AE  plan-2  C9   0.020
 6AE  plan-2  S1   0.020
 6AE  plan-2  H1   0.020
 6AE  plan-2  H2   0.020
 6AE  plan-2  H3   0.020
 6AE  plan-2  H17  0.020
 6AE  plan-3  C19  0.020
 6AE  plan-3  N18  0.020
 6AE  plan-3  C14  0.020
 6AE  plan-3  H14  0.020

