# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:30:49 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-({5-[(trans-4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4ncnc4n2
#
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
 DT4  DT4  4-({5-[(trans-4-aminocyclohexyl)amino][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_DT4
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
 DT4  O2    O  OS    0  -0.654  -7.4581  -0.0293   0.4812
 DT4  S1    S  S     0   1.359  -6.5198   0.4717  -0.5150
 DT4  O3    O  OS    0  -0.669  -6.5510  -0.1102  -1.8496
 DT4  N6    N  NC2   0  -0.887  -6.6448   2.1058  -0.7401
 DT4  C16   C  CR6   0  -0.227  -4.8940   0.3328   0.1496
 DT4  C15   C  CR16  0  -0.227  -4.7066   0.1603   1.5135
 DT4  C14   C  CR16  0  -0.318  -3.4230   0.0448   2.0145
 DT4  C13   C  CR6   0   0.364  -2.3222   0.1038   1.1599
 DT4  C18   C  CR16  0  -0.275  -2.5239   0.2962  -0.2090
 DT4  C17   C  CR16  0  -0.220  -3.8049   0.4034  -0.7109
 DT4  N5    N  NH1   0  -0.766  -1.0508   0.0072   1.7167
 DT4  C9    C  CR6   0   0.663   0.1090  -0.1982   1.0218
 DT4  N2    N  N     0  -0.437   0.1766  -1.2402   0.1443
 DT4  N3    N  N     0  -0.280  -0.7794  -2.1479  -0.1384
 DT4  C11   C  CR15  0   0.034  -0.1637  -2.9157  -1.0064
 DT4  C10   C  CR56  0   0.600   1.3286  -1.5231  -0.5484
 DT4  N4    N  N     0  -0.513   1.1089  -2.5923  -1.2977
 DT4  N1    N  N     0  -0.532   2.4491  -0.8279  -0.4088
 DT4  C7    C  CR6   0   0.576   2.4214   0.1815   0.4497
 DT4  C8    C  CR16  0  -0.529   1.2463   0.5319   1.1853
 DT4  N7    N  NH1   0  -0.683   3.5223   0.9276   0.6058
 DT4  C1    C  CH1   0  -0.051   4.7885   0.6700  -0.0511
 DT4  C2    C  CH2   0  -0.449   5.5504   1.9781  -0.2383
 DT4  C3    C  CH2   0  -0.434   6.8858   1.7393  -0.9334
 DT4  C4    C  CH1   0  -0.073   7.7504   0.7244  -0.1925
 DT4  N8    N  NH2   0  -0.794   9.0193   0.5614  -0.8880
 DT4  C5    C  CH2   0  -0.448   6.9706  -0.5770   0.0122
 DT4  C6    C  CH2   0  -0.436   5.6388  -0.3416   0.7161
 DT4  H6N1  H  HNC2  0   0.418  -7.3864   2.3323  -1.3966
 DT4  H6N2  H  HNC2  0   0.414  -6.7861   2.6086   0.1302
 DT4  H15   H  HCR6  0   0.285  -5.5472   0.1046   2.1911
 DT4  H14   H  HCR6  0   0.284  -3.2743  -0.1006   3.0767
 DT4  H18   H  HCR6  0   0.285  -1.6893   0.3843  -0.8903
 DT4  H17   H  HCR6  0   0.287  -3.9437   0.5522  -1.7732
 DT4  H5    H  HNH1  0   0.424  -0.9315   0.4470   2.6173
 DT4  H11   H  HCR5  0   0.273  -0.6680  -3.7618  -1.4494
 DT4  H8    H  HCR6  0   0.301   1.2448   1.3849   1.8491
 DT4  H7    H  HNH1  0   0.400   3.5073   1.6342   1.3241
 DT4  H1    H  HCH1  0   0.241   4.5649   0.2569  -1.0378
 DT4  H2C1  H  HCH2  0   0.221   5.7247   2.4393   0.7412
 DT4  H2C2  H  HCH2  0   0.244   4.9454   2.6801  -0.8169
 DT4  H3C1  H  HCH2  0   0.236   7.4281   2.6823  -1.0327
 DT4  H3C2  H  HCH2  0   0.213   6.7028   1.3743  -1.9517
 DT4  H4    H  HCH1  0   0.211   7.9776   1.1391   0.7976
 DT4  H8N1  H  HNH2  0   0.341   9.5970  -0.1025  -0.3859
 DT4  H8N2  H  HNH2  0   0.332   8.8510   0.1401  -1.7956
 DT4  H5C1  H  HCH2  0   0.210   6.7927  -1.0382  -0.9672
 DT4  H5C2  H  HCH2  0   0.231   7.5754  -1.2847   0.5861
 DT4  H6C1  H  HCH2  0   0.215   5.8158   0.0387   1.7285
 DT4  H6C2  H  HCH2  0   0.239   5.0914  -1.2807   0.8205

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
 DT4  O2   S1    double    1.457  0.020  1.457
 DT4  S1   O3    double    1.456  0.020  1.456
 DT4  S1   N6    single    1.654  0.020  1.654
 DT4  S1   C16   single    1.762  0.020  1.762
 DT4  N6   H6N1  single    0.890  0.020  1.040
 DT4  N6   H6N2  single    0.890  0.020  1.040
 DT4  C16  C15   aromatic  1.388  0.020  1.388
 DT4  C16  C17   aromatic  1.390  0.020  1.390
 DT4  C15  C14   aromatic  1.383  0.020  1.383
 DT4  C15  H15   single    0.930  0.020  1.080
 DT4  C14  C13   aromatic  1.395  0.020  1.395
 DT4  C14  H14   single    0.930  0.020  1.080
 DT4  C13  C18   aromatic  1.397  0.020  1.397
 DT4  C13  N5    single    1.391  0.020  1.391
 DT4  C18  C17   aromatic  1.380  0.020  1.380
 DT4  C18  H18   single    0.930  0.020  1.080
 DT4  C17  H17   single    0.930  0.020  1.080
 DT4  N5   C9    single    1.368  0.020  1.368
 DT4  N5   H5    single    0.890  0.020  1.040
 DT4  C9   N2    aromatic  1.364  0.020  1.364
 DT4  C9   C8    aromatic  1.361  0.020  1.361
 DT4  N2   N3    aromatic  1.348  0.020  1.348
 DT4  N2   C10   aromatic  1.374  0.020  1.374
 DT4  N3   C11   aromatic  1.312  0.020  1.312
 DT4  C11  N4    aromatic  1.345  0.020  1.345
 DT4  C11  H11   single    0.930  0.020  1.080
 DT4  C10  N4    aromatic  1.324  0.020  1.324
 DT4  C10  N1    aromatic  1.326  0.020  1.326
 DT4  N1   C7    aromatic  1.325  0.020  1.325
 DT4  C7   C8    aromatic  1.430  0.020  1.430
 DT4  C7   N7    single    1.339  0.020  1.339
 DT4  C8   H8    single    0.930  0.020  1.080
 DT4  N7   C1    single    1.449  0.020  1.449
 DT4  N7   H7    single    0.860  0.020  1.020
 DT4  C1   C2    single    1.525  0.020  1.525
 DT4  C1   C6    single    1.528  0.020  1.528
 DT4  C1   H1    single    0.970  0.020  1.090
 DT4  C2   C3    single    1.524  0.020  1.524
 DT4  C2   H2C1  single    0.970  0.020  1.090
 DT4  C2   H2C2  single    0.970  0.020  1.090
 DT4  C3   C4    single    1.525  0.020  1.525
 DT4  C3   H3C1  single    0.970  0.020  1.090
 DT4  C3   H3C2  single    0.970  0.020  1.090
 DT4  C4   N8    single    1.456  0.020  1.456
 DT4  C4   C5    single    1.531  0.020  1.531
 DT4  C4   H4    single    0.970  0.020  1.090
 DT4  N8   H8N1  single    0.890  0.020  1.040
 DT4  N8   H8N2  single    0.890  0.020  1.040
 DT4  C5   C6    single    1.525  0.020  1.525
 DT4  C5   H5C1  single    0.970  0.020  1.090
 DT4  C5   H5C2  single    0.970  0.020  1.090
 DT4  C6   H6C1  single    0.970  0.020  1.090
 DT4  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
 DT4  C16   S1   N6    101.47  3.000
 DT4  C16   S1   O3    109.51  3.000
 DT4  N6    S1   O3    105.57  3.000
 DT4  C16   S1   O2    108.01  3.000
 DT4  N6    S1   O2    112.58  3.000
 DT4  O3    S1   O2    118.38  3.000
 DT4  H6N2  N6   H6N1  110.00  3.000
 DT4  H6N2  N6   S1    112.53  3.000
 DT4  H6N1  N6   S1    111.30  3.000
 DT4  C17   C16  C15   120.60  3.000
 DT4  C17   C16  S1    119.05  3.000
 DT4  C15   C16  S1    120.35  3.000
 DT4  H15   C15  C14   119.37  3.000
 DT4  H15   C15  C16   121.16  3.000
 DT4  C14   C15  C16   119.47  3.000
 DT4  H14   C14  C13   119.90  3.000
 DT4  H14   C14  C15   119.62  3.000
 DT4  C13   C14  C15   120.47  3.000
 DT4  N5    C13  C18   122.25  3.000
 DT4  N5    C13  C14   118.24  3.000
 DT4  C18   C13  C14   119.49  3.000
 DT4  H18   C18  C17   118.76  3.000
 DT4  H18   C18  C13   121.16  3.000
 DT4  C17   C18  C13   120.07  3.000
 DT4  H17   C17  C18   119.15  3.000
 DT4  H17   C17  C16   120.96  3.000
 DT4  C18   C17  C16   119.89  3.000
 DT4  H5    N5   C9    114.75  3.000
 DT4  H5    N5   C13   115.77  3.000
 DT4  C9    N5   C13   125.60  3.000
 DT4  C8    C9   N2    116.46  3.000
 DT4  C8    C9   N5    124.54  3.000
 DT4  N2    C9   N5    118.92  3.000
 DT4  C10   N2   N3    110.50  3.000
 DT4  C10   N2   C9    121.55  3.000
 DT4  N3    N2   C9    127.89  3.000
 DT4  C11   N3   N2    101.53  3.000
 DT4  H11   C11  N4    122.77  3.000
 DT4  H11   C11  N3    120.70  3.000
 DT4  N4    C11  N3    116.52  3.000
 DT4  N1    C10  N4    128.55  3.000
 DT4  N1    C10  N2    123.20  3.000
 DT4  N4    C10  N2    108.21  3.000
 DT4  C10   N4   C11   103.21  3.000
 DT4  C7    N1   C10   116.73  3.000
 DT4  N7    C7   C8    118.63  3.000
 DT4  N7    C7   N1    118.86  3.000
 DT4  C8    C7   N1    122.48  3.000
 DT4  H8    C8   C7    120.70  3.000
 DT4  H8    C8   C9    119.72  3.000
 DT4  C7    C8   C9    119.56  3.000
 DT4  H7    N7   C1    117.43  3.000
 DT4  H7    N7   C7    117.48  3.000
 DT4  C1    N7   C7    124.50  3.000
 DT4  H1    C1   C6    108.47  3.000
 DT4  H1    C1   C2    108.40  3.000
 DT4  C6    C1   C2    110.58  3.000
 DT4  H1    C1   N7    107.31  3.000
 DT4  C6    C1   N7    112.10  3.000
 DT4  C2    C1   N7    109.85  3.000
 DT4  H2C2  C2   H2C1  106.91  3.000
 DT4  H2C2  C2   C3    110.14  3.000
 DT4  H2C1  C2   C3    109.50  3.000
 DT4  H2C2  C2   C1    109.85  3.000
 DT4  H2C1  C2   C1    109.30  3.000
 DT4  C3    C2   C1    111.05  3.000
 DT4  H3C2  C3   H3C1  106.61  3.000
 DT4  H3C2  C3   C4    108.90  3.000
 DT4  H3C1  C3   C4    109.71  3.000
 DT4  H3C2  C3   C2    109.22  3.000
 DT4  H3C1  C3   C2    109.95  3.000
 DT4  C4    C3   C2    112.29  3.000
 DT4  H4    C4   C5    107.83  3.000
 DT4  H4    C4   N8    107.03  3.000
 DT4  C5    C4   N8    114.37  3.000
 DT4  H4    C4   C3    107.71  3.000
 DT4  C5    C4   C3    109.99  3.000
 DT4  N8    C4   C3    109.65  3.000
 DT4  H8N2  N8   H8N1  105.42  3.000
 DT4  H8N2  N8   C4    109.22  3.000
 DT4  H8N1  N8   C4    109.48  3.000
 DT4  H5C2  C5   H5C1  106.62  3.000
 DT4  H5C2  C5   C6    109.92  3.000
 DT4  H5C1  C5   C6    109.60  3.000
 DT4  H5C2  C5   C4    109.79  3.000
 DT4  H5C1  C5   C4    108.70  3.000
 DT4  C6    C5   C4    112.05  3.000
 DT4  H6C2  C6   H6C1  106.93  3.000
 DT4  H6C2  C6   C5    110.44  3.000
 DT4  H6C1  C6   C5    109.82  3.000
 DT4  H6C2  C6   C1    109.78  3.000
 DT4  H6C1  C6   C1    108.90  3.000
 DT4  C5    C6   C1    110.88  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
 DT4  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 DT4  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 DT4  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 DT4  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 DT4  CONST_05  C17   C16  C15  C14    0.00   0.0  0
 DT4  CONST_06  C17   C18  C13  C14    0.00   0.0  0
 DT4  CONST_07  C11   N3   N2   C9   180.00   0.0  0
 DT4  CONST_08  N4    C10  N2   C9   180.00   0.0  0
 DT4  CONST_09  N1    C10  N2   C9     0.00   0.0  0
 DT4  CONST_10  N1    C7   C8   C9     0.00   0.0  0
 DT4  CONST_11  C7    C8   C9   N2     0.00   0.0  0
 DT4  CONST_12  N4    C11  N3   N2     0.00   0.0  0
 DT4  CONST_13  C11   N4   C10  N2     0.00   0.0  0
 DT4  CONST_14  C7    N1   C10  N2     0.00   0.0  0
 DT4  CONST_15  C8    C9   N2   N3   180.00   0.0  0
 DT4  CONST_16  N4    C10  N2   N3     0.00   0.0  0
 DT4  CONST_17  N1    C10  N2   N3   180.00   0.0  0
 DT4  CONST_18  C10   N4   C11  N3     0.00   0.0  0
 DT4  CONST_19  C10   N2   N3   C11    0.00   0.0  0
 DT4  CONST_20  N1    C10  N4   C11  180.00   0.0  0
 DT4  CONST_21  C8    C9   N2   C10    0.00   0.0  0
 DT4  CONST_22  C8    C7   N1   C10    0.00   0.0  0
 DT4  CONST_23  C7    N1   C10  N4   180.00   0.0  0
 DT4  CONST_24  C14   C15  C16  S1   180.00   0.0  0
 DT4  CONST_25  C18   C17  C16  S1   180.00   0.0  0
 DT4  CONST_26  N5    C13  C14  C15  180.00   0.0  0
 DT4  CONST_27  N5    C13  C18  C17  180.00   0.0  0
 DT4  CONST_28  N3    N2   C9   N5     0.00   0.0  0
 DT4  CONST_29  C10   N2   C9   N5   180.00   0.0  0
 DT4  CONST_30  C7    C8   C9   N5   180.00   0.0  0
 DT4  CONST_31  N7    C7   C8   C9   180.00   0.0  0
 DT4  CONST_32  N7    C7   N1   C10  180.00   0.0  0
 DT4  CONST_33  C1    N7   C7   N1     0.00   0.0  0
 DT4  CONST_34  C1    N7   C7   C8   180.00   0.0  0
 DT4  CONST_35  H14   C14  C15  C16  180.00   0.0  0
 DT4  CONST_36  H18   C18  C17  C16  180.00   0.0  0
 DT4  CONST_37  H17   C17  C16  C15  180.00   0.0  0
 DT4  CONST_38  H15   C15  C14  C13  180.00   0.0  0
 DT4  CONST_39  H8    C8   C9   N2   180.00   0.0  0
 DT4  CONST_40  H11   C11  N3   N2   180.00   0.0  0
 DT4  CONST_41  H7    N7   C7   N1   180.00   0.0  0
 DT4  Var_01    C4    C3   C2   C1   -55.96  30.0  1
 DT4  Var_02    C4    C5   C6   C1    56.31  30.0  1
 DT4  Var_03    C9    N5   C13  C14  167.32  30.0  2
 DT4  Var_04    N2    C9   N5   C13  -51.75  30.0  2
 DT4  Var_05    C15   C16  S1   O2   -17.22  30.0  2
 DT4  Var_06    H6N1  N6   S1   C16  160.86  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
 DT4  chir_01  C1  N7  C2  C6  negativ
 DT4  chir_02  C4  N8  C3  C5  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
 DT4  plan-1  S1   0.020
 DT4  plan-1  C16  0.020
 DT4  plan-1  C15  0.020
 DT4  plan-1  C14  0.020
 DT4  plan-1  C13  0.020
 DT4  plan-1  C18  0.020
 DT4  plan-1  C17  0.020
 DT4  plan-1  N5   0.020
 DT4  plan-1  H15  0.020
 DT4  plan-1  H14  0.020
 DT4  plan-1  H18  0.020
 DT4  plan-1  H17  0.020
 DT4  plan-2  N5   0.020
 DT4  plan-2  C9   0.020
 DT4  plan-2  N2   0.020
 DT4  plan-2  N3   0.020
 DT4  plan-2  C11  0.020
 DT4  plan-2  C10  0.020
 DT4  plan-2  N4   0.020
 DT4  plan-2  N1   0.020
 DT4  plan-2  C7   0.020
 DT4  plan-2  C8   0.020
 DT4  plan-2  N7   0.020
 DT4  plan-2  H11  0.020
 DT4  plan-2  H8   0.020
 DT4  plan-3  C7   0.020
 DT4  plan-3  N7   0.020
 DT4  plan-3  C1   0.020
 DT4  plan-3  H7   0.020

