# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:49:52 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-{[5-(cyclohexyloxy)[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(OC3CCCCC3)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
 DT5  DT5  4-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide  ligand  47  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_DT5
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
 DT5  N6    N  NC2   0  -0.887   6.4328   1.2966  -0.7215
 DT5  S1    S  S     0   1.360   6.1938  -0.3280  -0.5277
 DT5  O2    O  OS    0  -0.653   7.0718  -0.9076   0.4804
 DT5  O3    O  OS    0  -0.668   6.2145  -0.8903  -1.8708
 DT5  C16   C  CR6   0  -0.226   4.5467  -0.3659   0.1006
 DT5  C15   C  CR16  0  -0.219   3.4853  -0.1937  -0.7801
 DT5  C17   C  CR16  0  -0.227   4.3173  -0.5814   1.4515
 DT5  C18   C  CR16  0  -0.315   3.0180  -0.6008   1.9258
 DT5  C14   C  CR16  0  -0.271   2.1891  -0.2317  -0.3085
 DT5  C13   C  CR6   0   0.361   1.9463  -0.4225   1.0533
 DT5  N5    N  NH1   0  -0.763   0.6552  -0.4955   1.5754
 DT5  C9    C  CR6   0   0.677  -0.4849  -0.0844   0.9546
 DT5  N2    N  N     0  -0.432  -0.5274   1.1535   0.3857
 DT5  C10   C  CR56  0   0.611  -1.6621   1.6329  -0.2237
 DT5  N1    N  N     0  -0.519  -2.7933   0.9359  -0.2888
 DT5  N4    N  N     0  -0.500  -1.4193   2.8564  -0.6562
 DT5  C11   C  CR15  0   0.043  -0.1488   3.0702  -0.2716
 DT5  N3    N  N     0  -0.273   0.4410   2.0868   0.3679
 DT5  C8    C  CR16  0  -0.531  -1.6431  -0.8085   0.9092
 DT5  C7    C  CR6   0   0.571  -2.7794  -0.2455   0.2750
 DT5  O1    O  O2    0  -0.478  -3.8496  -1.0157   0.2544
 DT5  C1    C  CH1   0   0.050  -5.0454  -0.5883  -0.4271
 DT5  C2    C  CH2   0  -0.452  -5.7925  -1.8510  -0.8205
 DT5  C3    C  CH2   0  -0.447  -7.1068  -1.4943  -1.5110
 DT5  C4    C  CH2   0  -0.433  -7.9696  -0.5941  -0.6341
 DT5  C5    C  CH2   0  -0.444  -7.2061   0.6587  -0.2190
 DT5  C6    C  CH2   0  -0.464  -5.8880   0.3055   0.4690
 DT5  H6    H  HNC2  0   0.415   6.5946   1.7750   0.1591
 DT5  H7    H  HNC2  0   0.418   7.1957   1.4836  -1.3659
 DT5  H15   H  HCR6  0   0.288   3.6566  -0.0508  -1.8385
 DT5  H17   H  HCR6  0   0.286   5.1367  -0.7244   2.1421
 DT5  H18   H  HCR6  0   0.286   2.8358  -0.7538   2.9818
 DT5  H14   H  HCR6  0   0.287   1.3747  -0.1407  -1.0138
 DT5  H5    H  HNH1  0   0.428   0.5140  -1.1880   2.2964
 DT5  H11   H  HCR5  0   0.279   0.3729   3.9958  -0.4645
 DT5  H8    H  HCR6  0   0.306  -1.6778  -1.8067   1.3213
 DT5  H1    H  HCH1  0   0.236  -4.7604  -0.0391  -1.3298
 DT5  H2C1  H  HCH2  0   0.243  -5.1704  -2.4606  -1.4805
 DT5  H2C2  H  HCH2  0   0.225  -5.9982  -2.4483   0.0740
 DT5  H3C1  H  HCH2  0   0.218  -6.8926  -0.9843  -2.4561
 DT5  H3C2  H  HCH2  0   0.238  -7.6435  -2.4095  -1.7687
 DT5  H4C1  H  HCH2  0   0.233  -8.8869  -0.3212  -1.1607
 DT5  H4C2  H  HCH2  0   0.214  -8.2752  -1.1444   0.2622
 DT5  H5C1  H  HCH2  0   0.218  -7.0058   1.2751  -1.1018
 DT5  H5C2  H  HCH2  0   0.237  -7.8125   1.2711   0.4514
 DT5  H6C1  H  HCH2  0   0.224  -6.0961  -0.2224   1.4057
 DT5  H6C2  H  HCH2  0   0.246  -5.3413   1.2153   0.7240

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
 DT5  N6   S1    single    1.654  0.020  1.654
 DT5  N6   H6    single    0.890  0.020  1.040
 DT5  N6   H7    single    0.890  0.020  1.040
 DT5  S1   O2    double    1.457  0.020  1.457
 DT5  S1   O3    double    1.456  0.020  1.456
 DT5  S1   C16   single    1.763  0.020  1.763
 DT5  C16  C15   aromatic  1.390  0.020  1.390
 DT5  C16  C17   aromatic  1.387  0.020  1.387
 DT5  C15  C14   aromatic  1.380  0.020  1.380
 DT5  C15  H15   single    0.930  0.020  1.080
 DT5  C17  C18   aromatic  1.383  0.020  1.383
 DT5  C17  H17   single    0.930  0.020  1.080
 DT5  C18  C13   aromatic  1.393  0.020  1.393
 DT5  C18  H18   single    0.930  0.020  1.080
 DT5  C14  C13   aromatic  1.396  0.020  1.396
 DT5  C14  H14   single    0.930  0.020  1.080
 DT5  C13  N5    single    1.394  0.020  1.394
 DT5  N5   C9    single    1.362  0.020  1.362
 DT5  N5   H5    single    0.890  0.020  1.040
 DT5  C9   N2    aromatic  1.363  0.020  1.363
 DT5  C9   C8    aromatic  1.367  0.020  1.367
 DT5  N2   C10   aromatic  1.374  0.020  1.374
 DT5  N2   N3    aromatic  1.345  0.020  1.345
 DT5  C10  N1    aromatic  1.330  0.020  1.330
 DT5  C10  N4    aromatic  1.320  0.020  1.320
 DT5  N1   C7    aromatic  1.309  0.020  1.309
 DT5  N4   C11   aromatic  1.344  0.020  1.344
 DT5  C11  N3    aromatic  1.313  0.020  1.313
 DT5  C11  H11   single    0.930  0.020  1.080
 DT5  C8   C7    aromatic  1.418  0.020  1.418
 DT5  C8   H8    single    0.930  0.020  1.080
 DT5  C7   O1    single    1.319  0.020  1.319
 DT5  O1   C1    single    1.441  0.020  1.441
 DT5  C1   C2    single    1.519  0.020  1.519
 DT5  C1   C6    single    1.520  0.020  1.520
 DT5  C1   H1    single    0.970  0.020  1.090
 DT5  C2   C3    single    1.527  0.020  1.527
 DT5  C2   H2C1  single    0.970  0.020  1.090
 DT5  C2   H2C2  single    0.970  0.020  1.090
 DT5  C3   C4    single    1.524  0.020  1.524
 DT5  C3   H3C1  single    0.970  0.020  1.090
 DT5  C3   H3C2  single    0.970  0.020  1.090
 DT5  C4   C5    single    1.525  0.020  1.525
 DT5  C4   H4C1  single    0.970  0.020  1.090
 DT5  C4   H4C2  single    0.970  0.020  1.090
 DT5  C5   C6    single    1.528  0.020  1.528
 DT5  C5   H5C1  single    0.970  0.020  1.090
 DT5  C5   H5C2  single    0.970  0.020  1.090
 DT5  C6   H6C1  single    0.970  0.020  1.090
 DT5  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
 DT5  H7    N6   H6    110.11  3.000
 DT5  H7    N6   S1    111.33  3.000
 DT5  H6    N6   S1    112.60  3.000
 DT5  C16   S1   O3    109.49  3.000
 DT5  C16   S1   O2    107.93  3.000
 DT5  O3    S1   O2    118.43  3.000
 DT5  C16   S1   N6    101.41  3.000
 DT5  O3    S1   N6    105.62  3.000
 DT5  O2    S1   N6    112.63  3.000
 DT5  C17   C16  C15   120.66  3.000
 DT5  C17   C16  S1    120.32  3.000
 DT5  C15   C16  S1    119.01  3.000
 DT5  H15   C15  C14   119.13  3.000
 DT5  H15   C15  C16   121.03  3.000
 DT5  C14   C15  C16   119.83  3.000
 DT5  H17   C17  C18   119.41  3.000
 DT5  H17   C17  C16   121.15  3.000
 DT5  C18   C17  C16   119.44  3.000
 DT5  H18   C18  C13   119.96  3.000
 DT5  H18   C18  C17   119.64  3.000
 DT5  C13   C18  C17   120.40  3.000
 DT5  H14   C14  C13   121.11  3.000
 DT5  H14   C14  C15   118.84  3.000
 DT5  C13   C14  C15   120.03  3.000
 DT5  N5    C13  C14   122.22  3.000
 DT5  N5    C13  C18   118.10  3.000
 DT5  C14   C13  C18   119.63  3.000
 DT5  H5    N5   C9    114.56  3.000
 DT5  H5    N5   C13   115.64  3.000
 DT5  C9    N5   C13   126.06  3.000
 DT5  C8    C9   N2    116.16  3.000
 DT5  C8    C9   N5    124.38  3.000
 DT5  N2    C9   N5    119.38  3.000
 DT5  N3    N2   C10   110.28  3.000
 DT5  N3    N2   C9    127.82  3.000
 DT5  C10   N2   C9    121.85  3.000
 DT5  N4    C10  N1    128.75  3.000
 DT5  N4    C10  N2    108.46  3.000
 DT5  N1    C10  N2    122.75  3.000
 DT5  C7    N1   C10   116.27  3.000
 DT5  C11   N4   C10   103.15  3.000
 DT5  H11   C11  N3    120.79  3.000
 DT5  H11   C11  N4    122.80  3.000
 DT5  N3    C11  N4    116.40  3.000
 DT5  C11   N3   N2    101.69  3.000
 DT5  H8    C8   C7    120.78  3.000
 DT5  H8    C8   C9    120.27  3.000
 DT5  C7    C8   C9    118.92  3.000
 DT5  O1    C7   C8    115.18  3.000
 DT5  O1    C7   N1    120.78  3.000
 DT5  C8    C7   N1    124.03  3.000
 DT5  C1    O1   C7    120.50  3.000
 DT5  H1    C1   C6    109.60  3.000
 DT5  H1    C1   C2    109.36  3.000
 DT5  C6    C1   C2    111.64  3.000
 DT5  H1    C1   O1    108.83  3.000
 DT5  C6    C1   O1    110.82  3.000
 DT5  C2    C1   O1    106.50  3.000
 DT5  H2C2  C2   H2C1  107.22  3.000
 DT5  H2C2  C2   C3    109.58  3.000
 DT5  H2C1  C2   C3    110.32  3.000
 DT5  H2C2  C2   C1    109.52  3.000
 DT5  H2C1  C2   C1    109.89  3.000
 DT5  C3    C2   C1    110.26  3.000
 DT5  H3C2  C3   H3C1  106.43  3.000
 DT5  H3C2  C3   C4    110.64  3.000
 DT5  H3C1  C3   C4    109.40  3.000
 DT5  H3C2  C3   C2    109.51  3.000
 DT5  H3C1  C3   C2    109.31  3.000
 DT5  C4    C3   C2    111.41  3.000
 DT5  H4C2  C4   H4C1  106.60  3.000
 DT5  H4C2  C4   C5    109.25  3.000
 DT5  H4C1  C4   C5    110.27  3.000
 DT5  H4C2  C4   C3    109.39  3.000
 DT5  H4C1  C4   C3    110.22  3.000
 DT5  C5    C4   C3    111.00  3.000
 DT5  H5C2  C5   H5C1  106.31  3.000
 DT5  H5C2  C5   C6    109.40  3.000
 DT5  H5C1  C5   C6    109.59  3.000
 DT5  H5C2  C5   C4    110.48  3.000
 DT5  H5C1  C5   C4    109.55  3.000
 DT5  C6    C5   C4    111.38  3.000
 DT5  H6C2  C6   H6C1  107.29  3.000
 DT5  H6C2  C6   C5    110.15  3.000
 DT5  H6C1  C6   C5    109.42  3.000
 DT5  H6C2  C6   C1    110.49  3.000
 DT5  H6C1  C6   C1    109.03  3.000
 DT5  C5    C6   C1    110.39  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
 DT5  CONST_01  C13  C14  C15  C16    0.00   0.0  0
 DT5  CONST_02  C13  C18  C17  C16    0.00   0.0  0
 DT5  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 DT5  CONST_04  C18  C13  C14  C15    0.00   0.0  0
 DT5  CONST_05  C14  C15  C16  C17    0.00   0.0  0
 DT5  CONST_06  C14  C13  C18  C17    0.00   0.0  0
 DT5  CONST_07  N1   C10  N2   C9     0.00   0.0  0
 DT5  CONST_08  N4   C10  N2   C9   180.00   0.0  0
 DT5  CONST_09  C11  N3   N2   C9   180.00   0.0  0
 DT5  CONST_10  N1   C7   C8   C9     0.00   0.0  0
 DT5  CONST_11  C7   C8   C9   N2     0.00   0.0  0
 DT5  CONST_12  C7   N1   C10  N2     0.00   0.0  0
 DT5  CONST_13  C11  N4   C10  N2     0.00   0.0  0
 DT5  CONST_14  N4   C11  N3   N2     0.00   0.0  0
 DT5  CONST_15  C8   C9   N2   C10    0.00   0.0  0
 DT5  CONST_16  C11  N3   N2   C10    0.00   0.0  0
 DT5  CONST_17  C8   C7   N1   C10    0.00   0.0  0
 DT5  CONST_18  N3   C11  N4   C10    0.00   0.0  0
 DT5  CONST_19  N3   N2   C10  N1   180.00   0.0  0
 DT5  CONST_20  C11  N4   C10  N1   180.00   0.0  0
 DT5  CONST_21  N3   N2   C10  N4     0.00   0.0  0
 DT5  CONST_22  C7   N1   C10  N4   180.00   0.0  0
 DT5  CONST_23  C8   C9   N2   N3   180.00   0.0  0
 DT5  CONST_24  C14  C15  C16  S1   180.00   0.0  0
 DT5  CONST_25  C18  C17  C16  S1   180.00   0.0  0
 DT5  CONST_26  N5   C13  C14  C15  180.00   0.0  0
 DT5  CONST_27  N5   C13  C18  C17  180.00   0.0  0
 DT5  CONST_28  C10  N2   C9   N5   180.00   0.0  0
 DT5  CONST_29  N3   N2   C9   N5     0.00   0.0  0
 DT5  CONST_30  C7   C8   C9   N5   180.00   0.0  0
 DT5  CONST_31  O1   C7   C8   C9   180.00   0.0  0
 DT5  CONST_32  O1   C7   N1   C10  180.00   0.0  0
 DT5  CONST_33  H14  C14  C15  C16  180.00   0.0  0
 DT5  CONST_34  H18  C18  C17  C16  180.00   0.0  0
 DT5  CONST_35  H17  C17  C16  C15  180.00   0.0  0
 DT5  CONST_36  H15  C15  C16  C17  180.00   0.0  0
 DT5  CONST_37  H8   C8   C9   N2   180.00   0.0  0
 DT5  CONST_38  H11  C11  N3   N2   180.00   0.0  0
 DT5  Var_01    C4   C3   C2   C1   -56.04  30.0  1
 DT5  Var_02    C4   C5   C6   C1    55.61  30.0  1
 DT5  Var_03    C5   C4   C3   C2    55.44  30.0  1
 DT5  Var_04    C6   C5   C4   C3   -55.18  30.0  1
 DT5  Var_05    C9   N5   C13  C18  165.63  30.0  2
 DT5  Var_06    N2   C9   N5   C13  -48.83  30.0  2
 DT5  Var_07    C15  C16  S1   N6    77.77  30.0  2
 DT5  Var_08    H6   N6   S1   C16   75.53  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
 DT5  chir_01  C1  O1  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
 DT5  plan-1  S1   0.020
 DT5  plan-1  C16  0.020
 DT5  plan-1  C15  0.020
 DT5  plan-1  C17  0.020
 DT5  plan-1  C18  0.020
 DT5  plan-1  C14  0.020
 DT5  plan-1  C13  0.020
 DT5  plan-1  N5   0.020
 DT5  plan-1  H15  0.020
 DT5  plan-1  H17  0.020
 DT5  plan-1  H18  0.020
 DT5  plan-1  H14  0.020
 DT5  plan-2  N5   0.020
 DT5  plan-2  C9   0.020
 DT5  plan-2  N2   0.020
 DT5  plan-2  C10  0.020
 DT5  plan-2  N1   0.020
 DT5  plan-2  N4   0.020
 DT5  plan-2  C11  0.020
 DT5  plan-2  N3   0.020
 DT5  plan-2  C8   0.020
 DT5  plan-2  C7   0.020
 DT5  plan-2  O1   0.020
 DT5  plan-2  H11  0.020
 DT5  plan-2  H8   0.020

