# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:43:15 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc4ncnn24)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
 DT2  DT2  4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide  ligand  48  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DT2
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
 DT2  O2    O  OS    0  -0.669   6.2192  -0.9977  -1.8154
 DT2  S1    S  S     0   1.359   6.2025  -0.3873  -0.4933
 DT2  O3    O  OS    0  -0.654   7.0735  -0.9408   0.5356
 DT2  N6    N  NC2   0  -0.887   6.4634   1.2269  -0.7453
 DT2  C16   C  CR6   0  -0.229   4.5560  -0.3785   0.1334
 DT2  C15   C  CR16  0  -0.220   3.4935  -0.2755  -0.7566
 DT2  C14   C  CR16  0  -0.275   2.1977  -0.2610  -0.2822
 DT2  C13   C  CR6   0   0.366   1.9539  -0.3249   1.0920
 DT2  C18   C  CR16  0  -0.320   3.0284  -0.4403   1.9741
 DT2  C17   C  CR16  0  -0.226   4.3259  -0.4757   1.4985
 DT2  N5    N  NH1   0  -0.767   0.6684  -0.3224   1.6232
 DT2  C9    C  CR6   0   0.666  -0.4798  -0.0066   0.9514
 DT2  N2    N  N     0  -0.438  -0.5354   1.1545   0.2383
 DT2  N3    N  N     0  -0.280   0.4214   2.0968   0.1134
 DT2  C11   C  CR15  0   0.035  -0.1814   2.9840  -0.6421
 DT2  C10   C  CR56  0   0.598  -1.6763   1.5365  -0.4255
 DT2  N4    N  N     0  -0.513  -1.4465   2.7058  -1.0031
 DT2  N1    N  N     0  -0.532  -2.7982   0.8298  -0.4087
 DT2  C7    C  CR6   0   0.575  -2.7857  -0.2897   0.3017
 DT2  C8    C  CR16  0  -0.529  -1.6214  -0.7476   0.9938
 DT2  N7    N  NH1   0  -0.681  -3.8916  -1.0419   0.3422
 DT2  C1    C  CH1   0  -0.050  -5.1454  -0.7088  -0.3071
 DT2  C2    C  CH2   0  -0.449  -5.9259  -1.9917  -0.5800
 DT2  C3    C  CH2   0  -0.437  -7.2603  -1.6899  -1.2547
 DT2  C4    C  CH2   0  -0.432  -8.0926  -0.7074  -0.4380
 DT2  C5    C  CH2   0  -0.439  -7.3107   0.5726  -0.1625
 DT2  C6    C  CH2   0  -0.430  -5.9796   0.2701   0.5195
 DT2  H6N1  H  HNC2  0   0.414   6.6158   1.7349   0.1202
 DT2  H6N2  H  HNC2  0   0.417   7.2426   1.3800  -1.3793
 DT2  H15   H  HCR6  0   0.286   3.6633  -0.2255  -1.8237
 DT2  H14   H  HCR6  0   0.286   1.3841  -0.2218  -0.9924
 DT2  H18   H  HCR6  0   0.284   2.8489  -0.5008   3.0400
 DT2  H17   H  HCR6  0   0.285   5.1446  -0.5673   2.1986
 DT2  H5    H  HNH1  0   0.424   0.5307  -0.9043   2.4362
 DT2  H11   H  HCR5  0   0.273   0.3270   3.8880  -0.9435
 DT2  H8    H  HCR6  0   0.301  -1.6298  -1.6879   1.5273
 DT2  H7    H  HNH1  0   0.400  -3.8856  -1.8461   0.9495
 DT2  H1    H  HCH1  0   0.237  -4.9039  -0.2384  -1.2645
 DT2  H2C1  H  HCH2  0   0.242  -5.3275  -2.6628  -1.2012
 DT2  H2C2  H  HCH2  0   0.219  -6.1071  -2.5107   0.3690
 DT2  H3C1  H  HCH2  0   0.215  -7.0739  -1.2685  -2.2483
 DT2  H3C2  H  HCH2  0   0.234  -7.8109  -2.6201  -1.4111
 DT2  H4C1  H  HCH2  0   0.230  -9.0247  -0.4781  -0.9597
 DT2  H4C2  H  HCH2  0   0.211  -8.3731  -1.1725   0.5130
 DT2  H5C1  H  HCH2  0   0.214  -7.1262   1.0956  -1.1073
 DT2  H5C2  H  HCH2  0   0.232  -7.8982   1.2527   0.4584
 DT2  H6C1  H  HCH2  0   0.213  -6.1639  -0.1700   1.5059
 DT2  H6C2  H  HCH2  0   0.238  -5.4154   1.1911   0.6802

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
 DT2  O2   S1    double    1.456  0.020  1.456
 DT2  S1   O3    double    1.457  0.020  1.457
 DT2  S1   N6    single    1.654  0.020  1.654
 DT2  S1   C16   single    1.762  0.020  1.762
 DT2  N6   H6N1  single    0.890  0.020  1.040
 DT2  N6   H6N2  single    0.890  0.020  1.040
 DT2  C16  C15   aromatic  1.390  0.020  1.390
 DT2  C16  C17   aromatic  1.388  0.020  1.388
 DT2  C15  C14   aromatic  1.380  0.020  1.380
 DT2  C15  H15   single    0.930  0.020  1.080
 DT2  C14  C13   aromatic  1.397  0.020  1.397
 DT2  C14  H14   single    0.930  0.020  1.080
 DT2  C13  C18   aromatic  1.395  0.020  1.395
 DT2  C13  N5    single    1.391  0.020  1.391
 DT2  C18  C17   aromatic  1.382  0.020  1.382
 DT2  C18  H18   single    0.930  0.020  1.080
 DT2  C17  H17   single    0.930  0.020  1.080
 DT2  N5   C9    single    1.367  0.020  1.367
 DT2  N5   H5    single    0.890  0.020  1.040
 DT2  C9   N2    aromatic  1.364  0.020  1.364
 DT2  C9   C8    aromatic  1.362  0.020  1.362
 DT2  N2   N3    aromatic  1.349  0.020  1.349
 DT2  N2   C10   aromatic  1.374  0.020  1.374
 DT2  N3   C11   aromatic  1.312  0.020  1.312
 DT2  C11  N4    aromatic  1.345  0.020  1.345
 DT2  C11  H11   single    0.930  0.020  1.080
 DT2  C10  N4    aromatic  1.324  0.020  1.324
 DT2  C10  N1    aromatic  1.326  0.020  1.326
 DT2  N1   C7    aromatic  1.326  0.020  1.326
 DT2  C7   C8    aromatic  1.430  0.020  1.430
 DT2  C7   N7    single    1.338  0.020  1.338
 DT2  C8   H8    single    0.930  0.020  1.080
 DT2  N7   C1    single    1.451  0.020  1.451
 DT2  N7   H7    single    0.860  0.020  1.020
 DT2  C1   C2    single    1.526  0.020  1.526
 DT2  C1   C6    single    1.529  0.020  1.529
 DT2  C1   H1    single    0.970  0.020  1.090
 DT2  C2   C3    single    1.525  0.020  1.525
 DT2  C2   H2C1  single    0.970  0.020  1.090
 DT2  C2   H2C2  single    0.970  0.020  1.090
 DT2  C3   C4    single    1.525  0.020  1.525
 DT2  C3   H3C1  single    0.970  0.020  1.090
 DT2  C3   H3C2  single    0.970  0.020  1.090
 DT2  C4   C5    single    1.525  0.020  1.525
 DT2  C4   H4C1  single    0.970  0.020  1.090
 DT2  C4   H4C2  single    0.970  0.020  1.090
 DT2  C5   C6    single    1.526  0.020  1.526
 DT2  C5   H5C1  single    0.970  0.020  1.090
 DT2  C5   H5C2  single    0.970  0.020  1.090
 DT2  C6   H6C1  single    0.970  0.020  1.090
 DT2  C6   H6C2  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
 DT2  C16   S1   N6    101.35  3.000
 DT2  C16   S1   O3    108.02  3.000
 DT2  N6    S1   O3    112.57  3.000
 DT2  C16   S1   O2    109.62  3.000
 DT2  N6    S1   O2    105.60  3.000
 DT2  O3    S1   O2    118.35  3.000
 DT2  H6N2  N6   H6N1  109.97  3.000
 DT2  H6N2  N6   S1    111.29  3.000
 DT2  H6N1  N6   S1    112.47  3.000
 DT2  C17   C16  C15   120.55  3.000
 DT2  C17   C16  S1    120.30  3.000
 DT2  C15   C16  S1    119.15  3.000
 DT2  H15   C15  C14   119.08  3.000
 DT2  H15   C15  C16   121.00  3.000
 DT2  C14   C15  C16   119.90  3.000
 DT2  H14   C14  C13   121.11  3.000
 DT2  H14   C14  C15   118.77  3.000
 DT2  C13   C14  C15   120.10  3.000
 DT2  N5    C13  C18   118.07  3.000
 DT2  N5    C13  C14   122.47  3.000
 DT2  C18   C13  C14   119.43  3.000
 DT2  H18   C18  C17   119.54  3.000
 DT2  H18   C18  C13   119.96  3.000
 DT2  C17   C18  C13   120.50  3.000
 DT2  H17   C17  C18   119.35  3.000
 DT2  H17   C17  C16   121.16  3.000
 DT2  C18   C17  C16   119.49  3.000
 DT2  H5    N5   C9    114.49  3.000
 DT2  H5    N5   C13   115.64  3.000
 DT2  C9    N5   C13   126.08  3.000
 DT2  C8    C9   N2    116.45  3.000
 DT2  C8    C9   N5    124.27  3.000
 DT2  N2    C9   N5    119.20  3.000
 DT2  C10   N2   N3    110.49  3.000
 DT2  C10   N2   C9    121.54  3.000
 DT2  N3    N2   C9    127.91  3.000
 DT2  C11   N3   N2    101.53  3.000
 DT2  H11   C11  N4    122.75  3.000
 DT2  H11   C11  N3    120.70  3.000
 DT2  N4    C11  N3    116.55  3.000
 DT2  N1    C10  N4    128.53  3.000
 DT2  N1    C10  N2    123.24  3.000
 DT2  N4    C10  N2    108.19  3.000
 DT2  C10   N4   C11   103.23  3.000
 DT2  C7    N1   C10   116.67  3.000
 DT2  N7    C7   C8    118.57  3.000
 DT2  N7    C7   N1    118.88  3.000
 DT2  C8    C7   N1    122.51  3.000
 DT2  H8    C8   C7    120.74  3.000
 DT2  H8    C8   C9    119.68  3.000
 DT2  C7    C8   C9    119.56  3.000
 DT2  H7    N7   C1    117.26  3.000
 DT2  H7    N7   C7    117.51  3.000
 DT2  C1    N7   C7    124.87  3.000
 DT2  H1    C1   C6    108.56  3.000
 DT2  H1    C1   C2    108.54  3.000
 DT2  C6    C1   C2    110.85  3.000
 DT2  H1    C1   N7    107.45  3.000
 DT2  C6    C1   N7    112.12  3.000
 DT2  C2    C1   N7    109.21  3.000
 DT2  H2C2  C2   H2C1  106.96  3.000
 DT2  H2C2  C2   C3    109.37  3.000
 DT2  H2C1  C2   C3    110.43  3.000
 DT2  H2C2  C2   C1    109.12  3.000
 DT2  H2C1  C2   C1    109.74  3.000
 DT2  C3    C2   C1    111.11  3.000
 DT2  H3C2  C3   H3C1  106.47  3.000
 DT2  H3C2  C3   C4    110.51  3.000
 DT2  H3C1  C3   C4    109.32  3.000
 DT2  H3C2  C3   C2    109.62  3.000
 DT2  H3C1  C3   C2    109.17  3.000
 DT2  C4    C3   C2    111.60  3.000
 DT2  H4C2  C4   H4C1  106.57  3.000
 DT2  H4C2  C4   C5    109.32  3.000
 DT2  H4C1  C4   C5    110.34  3.000
 DT2  H4C2  C4   C3    109.34  3.000
 DT2  H4C1  C4   C3    110.19  3.000
 DT2  C5    C4   C3    110.97  3.000
 DT2  H5C2  C5   H5C1  106.47  3.000
 DT2  H5C2  C5   C6    109.79  3.000
 DT2  H5C1  C5   C6    109.46  3.000
 DT2  H5C2  C5   C4    110.46  3.000
 DT2  H5C1  C5   C4    109.34  3.000
 DT2  C6    C5   C4    111.20  3.000
 DT2  H6C2  C6   H6C1  107.04  3.000
 DT2  H6C2  C6   C5    110.45  3.000
 DT2  H6C1  C6   C5    109.58  3.000
 DT2  H6C2  C6   C1    109.74  3.000
 DT2  H6C1  C6   C1    108.74  3.000
 DT2  C5    C6   C1    111.18  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
 DT2  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 DT2  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 DT2  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 DT2  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 DT2  CONST_05  C17   C16  C15  C14    0.00   0.0  0
 DT2  CONST_06  C17   C18  C13  C14    0.00   0.0  0
 DT2  CONST_07  C11   N3   N2   C9   180.00   0.0  0
 DT2  CONST_08  N4    C10  N2   C9   180.00   0.0  0
 DT2  CONST_09  N1    C10  N2   C9     0.00   0.0  0
 DT2  CONST_10  N1    C7   C8   C9     0.00   0.0  0
 DT2  CONST_11  C7    C8   C9   N2     0.00   0.0  0
 DT2  CONST_12  N4    C11  N3   N2     0.00   0.0  0
 DT2  CONST_13  C11   N4   C10  N2     0.00   0.0  0
 DT2  CONST_14  C7    N1   C10  N2     0.00   0.0  0
 DT2  CONST_15  C8    C9   N2   N3   180.00   0.0  0
 DT2  CONST_16  N4    C10  N2   N3     0.00   0.0  0
 DT2  CONST_17  N1    C10  N2   N3   180.00   0.0  0
 DT2  CONST_18  C10   N4   C11  N3     0.00   0.0  0
 DT2  CONST_19  C10   N2   N3   C11    0.00   0.0  0
 DT2  CONST_20  N1    C10  N4   C11  180.00   0.0  0
 DT2  CONST_21  C8    C9   N2   C10    0.00   0.0  0
 DT2  CONST_22  C8    C7   N1   C10    0.00   0.0  0
 DT2  CONST_23  C7    N1   C10  N4   180.00   0.0  0
 DT2  CONST_24  C14   C15  C16  S1   180.00   0.0  0
 DT2  CONST_25  C18   C17  C16  S1   180.00   0.0  0
 DT2  CONST_26  N5    C13  C14  C15  180.00   0.0  0
 DT2  CONST_27  N5    C13  C18  C17  180.00   0.0  0
 DT2  CONST_28  N3    N2   C9   N5     0.00   0.0  0
 DT2  CONST_29  C10   N2   C9   N5   180.00   0.0  0
 DT2  CONST_30  C7    C8   C9   N5   180.00   0.0  0
 DT2  CONST_31  N7    C7   C8   C9   180.00   0.0  0
 DT2  CONST_32  N7    C7   N1   C10  180.00   0.0  0
 DT2  CONST_33  C1    N7   C7   N1     0.00   0.0  0
 DT2  CONST_34  C1    N7   C7   C8   180.00   0.0  0
 DT2  CONST_35  H14   C14  C15  C16  180.00   0.0  0
 DT2  CONST_36  H18   C18  C17  C16  180.00   0.0  0
 DT2  CONST_37  H17   C17  C16  C15  180.00   0.0  0
 DT2  CONST_38  H15   C15  C14  C13  180.00   0.0  0
 DT2  CONST_39  H8    C8   C9   N2   180.00   0.0  0
 DT2  CONST_40  H11   C11  N3   N2   180.00   0.0  0
 DT2  CONST_41  H7    N7   C7   N1   180.00   0.0  0
 DT2  Var_01    C4    C3   C2   C1   -55.54  30.0  1
 DT2  Var_02    C4    C5   C6   C1    56.01  30.0  1
 DT2  Var_03    C5    C4   C3   C2    55.32  30.0  1
 DT2  Var_04    C6    C5   C4   C3   -55.44  30.0  1
 DT2  Var_05    C9    N5   C13  C14  -13.36  30.0  2
 DT2  Var_06    N2    C9   N5   C13  -50.61  30.0  2
 DT2  Var_07    C15   C16  S1   O2   -31.02  30.0  2
 DT2  Var_08    H6N1  N6   S1   C16   74.59  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
 DT2  chir_01  C1  N7  C2  C6  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
 DT2  plan-1  S1   0.020
 DT2  plan-1  C16  0.020
 DT2  plan-1  C15  0.020
 DT2  plan-1  C14  0.020
 DT2  plan-1  C13  0.020
 DT2  plan-1  C18  0.020
 DT2  plan-1  C17  0.020
 DT2  plan-1  N5   0.020
 DT2  plan-1  H15  0.020
 DT2  plan-1  H14  0.020
 DT2  plan-1  H18  0.020
 DT2  plan-1  H17  0.020
 DT2  plan-2  N5   0.020
 DT2  plan-2  C9   0.020
 DT2  plan-2  N2   0.020
 DT2  plan-2  N3   0.020
 DT2  plan-2  C11  0.020
 DT2  plan-2  C10  0.020
 DT2  plan-2  N4   0.020
 DT2  plan-2  N1   0.020
 DT2  plan-2  C7   0.020
 DT2  plan-2  C8   0.020
 DT2  plan-2  N7   0.020
 DT2  plan-2  H11  0.020
 DT2  plan-2  H8   0.020
 DT2  plan-3  C7   0.020
 DT2  plan-3  N7   0.020
 DT2  plan-3  C1   0.020
 DT2  plan-3  H7   0.020

