# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:04:11 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-{[5-(cyclohexylmethoxy)[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(OCC3CCCCC3)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
 DT1  DT1  4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide  ligand  50  28  .  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_DT1
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
 DT1  O3    O  OS    0  -0.658   6.5200   1.4675   1.7054
 DT1  S1    S  S     0   1.362   6.5608   0.8857   0.3742
 DT1  O2    O  OS    0  -0.659   7.2713   1.5615  -0.6988
 DT1  N6    N  NC2   0  -0.879   7.2734  -0.5880   0.5390
 DT1  C16   C  CR6   0  -0.226   4.8968   0.6231  -0.1621
 DT1  C15   C  CR16  0  -0.234   3.8722   0.5335   0.7711
 DT1  C17   C  CR16  0  -0.226   4.6277   0.4956  -1.5193
 DT1  C18   C  CR16  0  -0.315   3.3340   0.2517  -1.9368
 DT1  C14   C  CR16  0  -0.267   2.5749   0.3072   0.3504
 DT1  C13   C  CR6   0   0.363   2.2994   0.1472  -1.0071
 DT1  N5    N  NH1   0  -0.765   1.0089  -0.0614  -1.4920
 DT1  C9    C  CR6   0   0.684  -0.0784  -0.4714  -0.7849
 DT1  N2    N  N     0  -0.433   0.0278  -1.5220   0.0768
 DT1  C10   C  CR56  0   0.611  -1.0556  -1.9989   0.7761
 DT1  N1    N  N     0  -0.521  -2.2775  -1.4870   0.6490
 DT1  N4    N  N     0  -0.499  -0.6631  -3.0264   1.5059
 DT1  C11   C  CR15  0   0.043   0.6408  -3.1395   1.1989
 DT1  N3    N  N     0  -0.273   1.1154  -2.2701   0.3371
 DT1  C8    C  CR16  0  -0.534  -1.3295   0.0615  -0.9341
 DT1  C7    C  CR6   0   0.571  -2.4027  -0.4971  -0.1984
 DT1  C20   C  CH2   0  -0.150  -4.7168  -0.4339   0.3190
 DT1  O1    O  O2    0  -0.462  -3.5807   0.0608  -0.3985
 DT1  C1    C  CH1   0  -0.284  -5.9382   0.3455  -0.1248
 DT1  C2    C  CH2   0  -0.425  -7.1800  -0.2506   0.5414
 DT1  C3    C  CH2   0  -0.432  -8.4480   0.4904   0.1308
 DT1  C4    C  CH2   0  -0.429  -8.3407   1.9815   0.4325
 DT1  C5    C  CH2   0  -0.434  -7.1015   2.5841  -0.2205
 DT1  C6    C  CH2   0  -0.415  -5.8335   1.8392   0.1859
 DT1  H6N1  H  HNC2  0   0.416   6.8563  -1.1647   1.2613
 DT1  H6N2  H  HNC2  0   0.416   7.3575  -1.1002  -0.3321
 DT1  H15   H  HCR6  0   0.288   4.0677   0.6602   1.8272
 DT1  H17   H  HCR6  0   0.288   5.4144   0.5769  -2.2569
 DT1  H18   H  HCR6  0   0.287   3.1242   0.1414  -2.9931
 DT1  H14   H  HCR6  0   0.286   1.7850   0.2833   1.0879
 DT1  H5    H  HNH1  0   0.429   0.7861   0.4139  -2.3543
 DT1  H11   H  HCR5  0   0.280   1.2782  -3.9013   1.6225
 DT1  H8    H  HCR6  0   0.307  -1.4853   0.9080  -1.5868
 DT1  H201  H  HCH2  0   0.241  -4.8438  -1.5003   0.1140
 DT1  H202  H  HCH2  0   0.227  -4.5534  -0.3186   1.3952
 DT1  H1    H  HCH1  0   0.227  -6.0482   0.2208  -1.2102
 DT1  H2C1  H  HCH2  0   0.232  -7.2662  -1.3122   0.2926
 DT1  H2C2  H  HCH2  0   0.213  -7.0671  -0.1934   1.6307
 DT1  H3C1  H  HCH2  0   0.211  -8.6184   0.3482  -0.9417
 DT1  H3C2  H  HCH2  0   0.229  -9.3122   0.0597   0.6420
 DT1  H4C1  H  HCH2  0   0.227  -9.2395   2.5022   0.0928
 DT1  H4C2  H  HCH2  0   0.209  -8.2868   2.1275   1.5169
 DT1  H5C1  H  HCH2  0   0.210  -7.2098   2.5391  -1.3098
 DT1  H5C2  H  HCH2  0   0.228  -7.0107   3.6419   0.0374
 DT1  H6C1  H  HCH2  0   0.207  -5.6639   1.9658   1.2621
 DT1  H6C2  H  HCH2  0   0.233  -4.9697   2.2766  -0.3192

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
 DT1  O3   S1    double    1.453  0.020  1.453
 DT1  S1   O2    double    1.454  0.020  1.454
 DT1  S1   N6    single    1.645  0.020  1.645
 DT1  S1   C16   single    1.768  0.020  1.768
 DT1  N6   H6N1  single    0.890  0.020  1.040
 DT1  N6   H6N2  single    0.890  0.020  1.040
 DT1  C16  C15   aromatic  1.389  0.020  1.389
 DT1  C16  C17   aromatic  1.389  0.020  1.389
 DT1  C15  C14   aromatic  1.383  0.020  1.383
 DT1  C15  H15   single    0.930  0.020  1.080
 DT1  C17  C18   aromatic  1.381  0.020  1.381
 DT1  C17  H17   single    0.930  0.020  1.080
 DT1  C18  C13   aromatic  1.395  0.020  1.395
 DT1  C18  H18   single    0.930  0.020  1.080
 DT1  C14  C13   aromatic  1.394  0.020  1.394
 DT1  C14  H14   single    0.930  0.020  1.080
 DT1  C13  N5    single    1.394  0.020  1.394
 DT1  N5   C9    single    1.360  0.020  1.360
 DT1  N5   H5    single    0.890  0.020  1.040
 DT1  C9   N2    aromatic  1.363  0.020  1.363
 DT1  C9   C8    aromatic  1.368  0.020  1.368
 DT1  N2   C10   aromatic  1.375  0.020  1.375
 DT1  N2   N3    aromatic  1.345  0.020  1.345
 DT1  C10  N1    aromatic  1.331  0.020  1.331
 DT1  C10  N4    aromatic  1.320  0.020  1.320
 DT1  N1   C7    aromatic  1.309  0.020  1.309
 DT1  N4   C11   aromatic  1.344  0.020  1.344
 DT1  C11  N3    aromatic  1.313  0.020  1.313
 DT1  C11  H11   single    0.930  0.020  1.080
 DT1  C8   C7    aromatic  1.416  0.020  1.416
 DT1  C8   H8    single    0.930  0.020  1.080
 DT1  C7   O1    single    1.319  0.020  1.319
 DT1  C20  O1    single    1.432  0.020  1.432
 DT1  C20  C1    single    1.515  0.020  1.515
 DT1  C20  H201  single    0.970  0.020  1.090
 DT1  C20  H202  single    0.970  0.020  1.090
 DT1  C1   C2    single    1.530  0.020  1.530
 DT1  C1   C6    single    1.529  0.020  1.529
 DT1  C1   H1    single    0.970  0.020  1.090
 DT1  C2   C3    single    1.525  0.020  1.525
 DT1  C2   H2C1  single    0.970  0.020  1.090
 DT1  C2   H2C2  single    0.970  0.020  1.090
 DT1  C3   C4    single    1.525  0.020  1.525
 DT1  C3   H3C1  single    0.970  0.020  1.090
 DT1  C3   H3C2  single    0.970  0.020  1.090
 DT1  C4   C5    single    1.525  0.020  1.525
 DT1  C4   H4C1  single    0.970  0.020  1.090
 DT1  C4   H4C2  single    0.970  0.020  1.090
 DT1  C5   C6    single    1.526  0.020  1.526
 DT1  C5   H5C1  single    0.970  0.020  1.090
 DT1  C5   H5C2  single    0.970  0.020  1.090
 DT1  C6   H6C1  single    0.970  0.020  1.090
 DT1  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
 DT1  C16   S1   N6    107.76  3.000
 DT1  C16   S1   O2    107.77  3.000
 DT1  N6    S1   O2    106.18  3.000
 DT1  C16   S1   O3    108.11  3.000
 DT1  N6    S1   O3    106.20  3.000
 DT1  O2    S1   O3    120.25  3.000
 DT1  H6N2  N6   H6N1  111.02  3.000
 DT1  H6N2  N6   S1    113.72  3.000
 DT1  H6N1  N6   S1    113.75  3.000
 DT1  C17   C16  C15   120.51  3.000
 DT1  C17   C16  S1    119.49  3.000
 DT1  C15   C16  S1    120.01  3.000
 DT1  H15   C15  C14   119.08  3.000
 DT1  H15   C15  C16   121.02  3.000
 DT1  C14   C15  C16   119.89  3.000
 DT1  H17   C17  C18   119.24  3.000
 DT1  H17   C17  C16   121.23  3.000
 DT1  C18   C17  C16   119.53  3.000
 DT1  H18   C18  C13   119.94  3.000
 DT1  H18   C18  C17   119.63  3.000
 DT1  C13   C18  C17   120.43  3.000
 DT1  H14   C14  C13   121.16  3.000
 DT1  H14   C14  C15   118.80  3.000
 DT1  C13   C14  C15   120.03  3.000
 DT1  N5    C13  C14   122.59  3.000
 DT1  N5    C13  C18   117.76  3.000
 DT1  C14   C13  C18   119.59  3.000
 DT1  H5    N5   C9    114.18  3.000
 DT1  H5    N5   C13   115.52  3.000
 DT1  C9    N5   C13   127.17  3.000
 DT1  C8    C9   N2    116.14  3.000
 DT1  C8    C9   N5    123.84  3.000
 DT1  N2    C9   N5    119.91  3.000
 DT1  N3    N2   C10   110.23  3.000
 DT1  N3    N2   C9    127.87  3.000
 DT1  C10   N2   C9    121.84  3.000
 DT1  N4    C10  N1    128.70  3.000
 DT1  N4    C10  N2    108.47  3.000
 DT1  N1    C10  N2    122.78  3.000
 DT1  C7    N1   C10   116.14  3.000
 DT1  C11   N4   C10   103.16  3.000
 DT1  H11   C11  N3    120.75  3.000
 DT1  H11   C11  N4    122.85  3.000
 DT1  N3    C11  N4    116.40  3.000
 DT1  C11   N3   N2    101.71  3.000
 DT1  H8    C8   C7    120.91  3.000
 DT1  H8    C8   C9    120.20  3.000
 DT1  C7    C8   C9    118.87  3.000
 DT1  O1    C7   C8    115.55  3.000
 DT1  O1    C7   N1    120.24  3.000
 DT1  C8    C7   N1    124.20  3.000
 DT1  H202  C20  H201  107.72  3.000
 DT1  H202  C20  C1    110.74  3.000
 DT1  H201  C20  C1    110.67  3.000
 DT1  H202  C20  O1    109.75  3.000
 DT1  H201  C20  O1    109.58  3.000
 DT1  C1    C20  O1    108.37  3.000
 DT1  C20   O1   C7    119.12  3.000
 DT1  H1    C1   C6    108.58  3.000
 DT1  H1    C1   C2    107.75  3.000
 DT1  C6    C1   C2    110.34  3.000
 DT1  H1    C1   C20   108.17  3.000
 DT1  C6    C1   C20   112.81  3.000
 DT1  C2    C1   C20   109.04  3.000
 DT1  H2C2  C2   H2C1  106.54  3.000
 DT1  H2C2  C2   C3    109.13  3.000
 DT1  H2C1  C2   C3    110.17  3.000
 DT1  H2C2  C2   C1    109.18  3.000
 DT1  H2C1  C2   C1    110.06  3.000
 DT1  C3    C2   C1    111.61  3.000
 DT1  H3C2  C3   H3C1  106.50  3.000
 DT1  H3C2  C3   C4    110.40  3.000
 DT1  H3C1  C3   C4    109.37  3.000
 DT1  H3C2  C3   C2    109.88  3.000
 DT1  H3C1  C3   C2    109.27  3.000
 DT1  C4    C3   C2    111.30  3.000
 DT1  H4C2  C4   H4C1  106.54  3.000
 DT1  H4C2  C4   C5    109.34  3.000
 DT1  H4C1  C4   C5    110.30  3.000
 DT1  H4C2  C4   C3    109.24  3.000
 DT1  H4C1  C4   C3    110.27  3.000
 DT1  C5    C4   C3    111.03  3.000
 DT1  H5C2  C5   H5C1  106.42  3.000
 DT1  H5C2  C5   C6    109.92  3.000
 DT1  H5C1  C5   C6    109.08  3.000
 DT1  H5C2  C5   C4    110.43  3.000
 DT1  H5C1  C5   C4    109.22  3.000
 DT1  C6    C5   C4    111.62  3.000
 DT1  H6C2  C6   H6C1  106.58  3.000
 DT1  H6C2  C6   C5    109.79  3.000
 DT1  H6C1  C6   C5    109.48  3.000
 DT1  H6C2  C6   C1    110.57  3.000
 DT1  H6C1  C6   C1    108.83  3.000
 DT1  C5    C6   C1    111.46  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
 DT1  CONST_01  C13   C14  C15  C16     0.00   0.0  0
 DT1  CONST_02  C13   C18  C17  C16     0.00   0.0  0
 DT1  CONST_03  C18   C17  C16  C15     0.00   0.0  0
 DT1  CONST_04  C18   C13  C14  C15     0.00   0.0  0
 DT1  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 DT1  CONST_06  C14   C13  C18  C17     0.00   0.0  0
 DT1  CONST_07  N1    C10  N2   C9      0.00   0.0  0
 DT1  CONST_08  N4    C10  N2   C9    180.00   0.0  0
 DT1  CONST_09  C11   N3   N2   C9    180.00   0.0  0
 DT1  CONST_10  N1    C7   C8   C9      0.00   0.0  0
 DT1  CONST_11  C7    C8   C9   N2      0.00   0.0  0
 DT1  CONST_12  C7    N1   C10  N2      0.00   0.0  0
 DT1  CONST_13  C11   N4   C10  N2      0.00   0.0  0
 DT1  CONST_14  N4    C11  N3   N2      0.00   0.0  0
 DT1  CONST_15  C8    C9   N2   C10     0.00   0.0  0
 DT1  CONST_16  C11   N3   N2   C10     0.00   0.0  0
 DT1  CONST_17  C8    C7   N1   C10     0.00   0.0  0
 DT1  CONST_18  N3    C11  N4   C10     0.00   0.0  0
 DT1  CONST_19  N3    N2   C10  N1    180.00   0.0  0
 DT1  CONST_20  C11   N4   C10  N1    180.00   0.0  0
 DT1  CONST_21  N3    N2   C10  N4      0.00   0.0  0
 DT1  CONST_22  C7    N1   C10  N4    180.00   0.0  0
 DT1  CONST_23  C8    C9   N2   N3    180.00   0.0  0
 DT1  CONST_24  C14   C15  C16  S1    180.00   0.0  0
 DT1  CONST_25  C18   C17  C16  S1    180.00   0.0  0
 DT1  CONST_26  N5    C13  C14  C15   180.00   0.0  0
 DT1  CONST_27  N5    C13  C18  C17   180.00   0.0  0
 DT1  CONST_28  C10   N2   C9   N5    180.00   0.0  0
 DT1  CONST_29  N3    N2   C9   N5      0.00   0.0  0
 DT1  CONST_30  C7    C8   C9   N5    180.00   0.0  0
 DT1  CONST_31  O1    C7   C8   C9    180.00   0.0  0
 DT1  CONST_32  O1    C7   N1   C10   180.00   0.0  0
 DT1  CONST_33  H14   C14  C15  C16   180.00   0.0  0
 DT1  CONST_34  H18   C18  C17  C16   180.00   0.0  0
 DT1  CONST_35  H17   C17  C16  C15   180.00   0.0  0
 DT1  CONST_36  H15   C15  C16  C17   180.00   0.0  0
 DT1  CONST_37  H8    C8   C9   N2    180.00   0.0  0
 DT1  CONST_38  H11   C11  N3   N2    180.00   0.0  0
 DT1  Var_01    C4    C3   C2   C1    -55.90  30.0  1
 DT1  Var_02    C4    C5   C6   C1     55.55  30.0  1
 DT1  Var_03    C5    C4   C3   C2     55.00  30.0  1
 DT1  Var_04    C6    C5   C4   C3    -54.95  30.0  1
 DT1  Var_05    C9    N5   C13  C18   164.81  30.0  2
 DT1  Var_06    N2    C9   N5   C13   -46.21  30.0  2
 DT1  Var_07    C15   C16  S1   O3    -21.48  30.0  2
 DT1  Var_08    C1    C20  O1   C7   -178.26  30.0  2
 DT1  Var_09    H6N1  N6   S1   C16   -64.27  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
 DT1  chir_01  C1  C20  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
 DT1  plan-1  S1   0.020
 DT1  plan-1  C16  0.020
 DT1  plan-1  C15  0.020
 DT1  plan-1  C17  0.020
 DT1  plan-1  C18  0.020
 DT1  plan-1  C14  0.020
 DT1  plan-1  C13  0.020
 DT1  plan-1  N5   0.020
 DT1  plan-1  H15  0.020
 DT1  plan-1  H17  0.020
 DT1  plan-1  H18  0.020
 DT1  plan-1  H14  0.020
 DT1  plan-2  N5   0.020
 DT1  plan-2  C9   0.020
 DT1  plan-2  N2   0.020
 DT1  plan-2  C10  0.020
 DT1  plan-2  N1   0.020
 DT1  plan-2  N4   0.020
 DT1  plan-2  C11  0.020
 DT1  plan-2  N3   0.020
 DT1  plan-2  C8   0.020
 DT1  plan-2  C7   0.020
 DT1  plan-2  O1   0.020
 DT1  plan-2  H11  0.020
 DT1  plan-2  H8   0.020

