# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 16:30:36 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
#
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
 U6T  U6T  "4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide"
  ligand  51  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U6T
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
 U6T  C4   C  CR16  0   0.041   -1.5371  25.9006  50.6514
 U6T  C6   C  CR6   0   0.452   -1.1372  24.8131  52.6385
 U6T  C8   C  CR56  0  -0.009   -2.0652  25.6863  53.2349
 U6T  C9   C  CR56  0   0.476   -2.6566  26.6222  52.3981
 U6T  C11  C  CR15  0   0.102   -3.3809  26.8014  54.4455
 U6T  C13  C  CH1   0  -0.095   -4.3595  28.4413  52.7911
 U6T  C14  C  CH2   0  -0.434   -3.9053  29.7423  53.4454
 U6T  F32  F  F     0  -0.274   -9.9482  33.2245  60.3881
 U6T  C29  C  CT    0   0.859  -11.2052  32.8551  60.2038
 U6T  F30  F  F     0  -0.275  -11.9098  33.1287  61.2886
 U6T  F31  F  F     0  -0.275  -11.7088  33.5152  59.1732
 U6T  O2   O  OS    0  -0.623  -10.6116  30.3988  60.9871
 U6T  O28  O  OS    0  -0.624  -12.6795  30.7626  59.5765
 U6T  C25  C  CR6   0  -0.253  -10.3160  30.8978  58.4201
 U6T  C24  C  CR16  0  -0.198   -8.9457  30.6977  58.5304
 U6T  C23  C  CR16  0  -0.304   -8.1606  30.6331  57.3960
 U6T  C26  C  CR16  0  -0.200  -10.9176  31.0230  57.1710
 U6T  C27  C  CR16  0  -0.338  -10.1347  30.9558  56.0410
 U6T  C22  C  CR6   0   0.410   -8.7467  30.7725  56.1315
 U6T  N21  N  NH1   0  -0.748   -8.0428  30.7310  54.9414
 U6T  O20  O  O     0  -0.435   -5.8844  30.6761  55.6478
 U6T  C16  C  CH1   0  -0.422   -6.3002  30.6375  53.2699
 U6T  C15  C  CH2   0  -0.435   -4.8115  30.9056  53.0496
 U6T  C17  C  CH2   0  -0.447   -6.6999  29.3012  52.6209
 U6T  C18  C  CH2   0  -0.442   -5.8254  28.1458  53.0897
 U6T  N10  N  NR5   0  -0.506   -3.5046  27.3326  53.1936
 U6T  N7   N  N     0  -0.452   -2.5327  25.8156  54.5157
 U6T  N5   N  N     0  -0.455   -2.4246  26.7722  51.0945
 U6T  N3   N  N     0  -0.473   -0.8961  24.9513  51.3303
 U6T  N12  N  NH2   0  -0.817   -0.4891  23.8699  53.3267
 U6T  H1   H  HCR6  0   0.247   -1.2946  25.9603  49.5954
 U6T  H2   H  HCR5  0   0.294   -3.9486  27.1865  55.2800
 U6T  H3   H  HCH1  0   0.264   -4.2392  28.5279  51.7080
 U6T  H4   H  HCH2  0   0.241   -3.8972  29.6204  54.5295
 U6T  H5   H  HCH2  0   0.248   -2.8791  29.9598  53.1415
 U6T  H6   H  HCR6  0   0.295   -8.4746  30.5822  59.4972
 U6T  H7   H  HCR6  0   0.300   -7.1016  30.4772  57.5054
 U6T  H8   H  HCR6  0   0.296  -11.9851  31.1650  57.0706
 U6T  H9   H  HCR6  0   0.291  -10.6027  31.0513  55.0691
 U6T  H10  H  HNH1  0   0.427   -8.6110  30.8016  54.1091
 U6T  H11  H  HCH1  0   0.293   -6.8678  31.4303  52.7699
 U6T  H12  H  HCH2  0   0.243   -4.6756  31.1103  51.9838
 U6T  H13  H  HCH2  0   0.250   -4.5017  31.8101  53.5751
 U6T  H14  H  HCH2  0   0.256   -7.7513  29.0698  52.8009
 U6T  H15  H  HCH2  0   0.251   -6.5966  29.4150  51.5383
 U6T  H16  H  HCH2  0   0.238   -5.9648  27.9757  54.1619
 U6T  H17  H  HCH2  0   0.259   -6.1259  27.2267  52.5828
 U6T  H18  H  HNH2  0   0.401    0.1211  23.2268  52.8524
 U6T  H19  H  HNH2  0   0.408   -0.6977  23.7013  54.2950
 U6T  C19  C  C     0   0.579   -6.6872  30.6798  54.7381
 U6T  S1   S  S     0   1.116  -11.2832  31.0327  59.8673

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
 U6T  C4   N5   aromatic  1.321  0.020  1.321
 U6T  C4   N3   aromatic  1.332  0.020  1.332
 U6T  N5   C9   aromatic  1.333  0.020  1.333
 U6T  N3   C6   aromatic  1.337  0.020  1.337
 U6T  C17  C16  single    1.538  0.020  1.538
 U6T  C17  C18  single    1.523  0.020  1.523
 U6T  C9   N10  aromatic  1.363  0.020  1.363
 U6T  C9   C8   aromatic  1.388  0.020  1.388
 U6T  C13  C18  single    1.525  0.020  1.525
 U6T  C13  N10  single    1.457  0.020  1.457
 U6T  C13  C14  single    1.525  0.020  1.525
 U6T  C15  C16  single    1.529  0.020  1.529
 U6T  C15  C14  single    1.527  0.020  1.527
 U6T  C16  C19  single    1.519  0.020  1.519
 U6T  C6   C8   aromatic  1.407  0.020  1.407
 U6T  C6   N12  single    1.335  0.020  1.335
 U6T  N10  C11  aromatic  1.366  0.020  1.366
 U6T  C8   N7   aromatic  1.370  0.020  1.370
 U6T  C19  N21  single    1.372  0.020  1.372
 U6T  C19  O20  double    1.213  0.020  1.213
 U6T  C11  N7   aromatic  1.302  0.020  1.302
 U6T  N21  C22  single    1.383  0.020  1.383
 U6T  C27  C22  aromatic  1.403  0.020  1.403
 U6T  C27  C26  aromatic  1.376  0.020  1.376
 U6T  C22  C23  aromatic  1.401  0.020  1.401
 U6T  C26  C25  aromatic  1.392  0.020  1.392
 U6T  C23  C24  aromatic  1.381  0.020  1.381
 U6T  C25  C24  aromatic  1.389  0.020  1.389
 U6T  C25  S1   single    1.746  0.020  1.746
 U6T  O28  S1   double    1.452  0.020  1.452
 U6T  S1   O2   double    1.452  0.020  1.452
 U6T  S1   C29  single    1.855  0.020  1.855
 U6T  F31  C29  single    1.323  0.020  1.323
 U6T  C29  F32  single    1.323  0.020  1.323
 U6T  C29  F30  single    1.322  0.020  1.322
 U6T  C4   H1   single    0.930  0.020  1.080
 U6T  C11  H2   single    0.930  0.020  1.080
 U6T  C13  H3   single    0.970  0.020  1.090
 U6T  C14  H4   single    0.970  0.020  1.090
 U6T  C14  H5   single    0.970  0.020  1.090
 U6T  C24  H6   single    0.930  0.020  1.080
 U6T  C23  H7   single    0.930  0.020  1.080
 U6T  C26  H8   single    0.930  0.020  1.080
 U6T  C27  H9   single    0.930  0.020  1.080
 U6T  N21  H10  single    0.860  0.020  1.020
 U6T  C16  H11  single    0.970  0.020  1.090
 U6T  C15  H12  single    0.970  0.020  1.090
 U6T  C15  H13  single    0.970  0.020  1.090
 U6T  C17  H14  single    0.970  0.020  1.090
 U6T  C17  H15  single    0.970  0.020  1.090
 U6T  C18  H16  single    0.970  0.020  1.090
 U6T  C18  H17  single    0.970  0.020  1.090
 U6T  N12  H18  single    0.860  0.020  1.020
 U6T  N12  H19  single    0.860  0.020  1.020

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
 U6T  H1   C4   N3   115.33  3.000
 U6T  H1   C4   N5   116.13  3.000
 U6T  N3   C4   N5   128.54  3.000
 U6T  N12  C6   N3   119.31  3.000
 U6T  N12  C6   C8   122.69  3.000
 U6T  N3   C6   C8   118.00  3.000
 U6T  N7   C8   C9   110.77  3.000
 U6T  N7   C8   C6   132.86  3.000
 U6T  C9   C8   C6   116.36  3.000
 U6T  N5   C9   N10  128.37  3.000
 U6T  N10  C9   C8   105.36  3.000
 U6T  N5   C9   C8   126.27  3.000
 U6T  H2   C11  N7   124.78  3.000
 U6T  H2   C11  N10  121.46  3.000
 U6T  N7   C11  N10  113.75  3.000
 U6T  H3   C13  N10  105.63  3.000
 U6T  H3   C13  C18  108.37  3.000
 U6T  N10  C13  C18  111.26  3.000
 U6T  H3   C13  C14  108.95  3.000
 U6T  N10  C13  C14  110.84  3.000
 U6T  C18  C13  C14  111.56  3.000
 U6T  H5   C14  H4   106.97  3.000
 U6T  H5   C14  C15  109.50  3.000
 U6T  H4   C14  C15  110.31  3.000
 U6T  H5   C14  C13  109.28  3.000
 U6T  H4   C14  C13  109.46  3.000
 U6T  C15  C14  C13  111.21  3.000
 U6T  S1   C29  F31  109.44  3.000
 U6T  F31  C29  F30  109.44  3.000
 U6T  S1   C29  F30  109.25  3.000
 U6T  F30  C29  F32  109.53  3.000
 U6T  F31  C29  F32  109.31  3.000
 U6T  S1   C29  F32  109.85  3.000
 U6T  C26  C25  C24  120.70  3.000
 U6T  C24  C25  S1   119.46  3.000
 U6T  C26  C25  S1   119.83  3.000
 U6T  H6   C24  C23  118.78  3.000
 U6T  H6   C24  C25  121.07  3.000
 U6T  C23  C24  C25  120.15  3.000
 U6T  H7   C23  C22  121.20  3.000
 U6T  H7   C23  C24  118.87  3.000
 U6T  C22  C23  C24  119.93  3.000
 U6T  H8   C26  C27  119.45  3.000
 U6T  H8   C26  C25  121.44  3.000
 U6T  C27  C26  C25  119.11  3.000
 U6T  H9   C27  C22  119.80  3.000
 U6T  H9   C27  C26  119.12  3.000
 U6T  C22  C27  C26  121.07  3.000
 U6T  N21  C22  C27  116.86  3.000
 U6T  C27  C22  C23  119.03  3.000
 U6T  N21  C22  C23  124.12  3.000
 U6T  H10  N21  C19  115.87  3.000
 U6T  H10  N21  C22  114.87  3.000
 U6T  C19  N21  C22  129.16  3.000
 U6T  H11  C16  C17  107.54  3.000
 U6T  H11  C16  C15  108.17  3.000
 U6T  C17  C16  C15  110.15  3.000
 U6T  H11  C16  C19  106.80  3.000
 U6T  C15  C16  C19  112.49  3.000
 U6T  C17  C16  C19  111.46  3.000
 U6T  H13  C15  H12  106.19  3.000
 U6T  H13  C15  C16  110.64  3.000
 U6T  H12  C15  C16  107.11  3.000
 U6T  H13  C15  C14  109.77  3.000
 U6T  H12  C15  C14  108.76  3.000
 U6T  C16  C15  C14  114.02  3.000
 U6T  H15  C17  H14  106.04  3.000
 U6T  H15  C17  C18  109.24  3.000
 U6T  H14  C17  C18  109.97  3.000
 U6T  H15  C17  C16  107.62  3.000
 U6T  H14  C17  C16  111.40  3.000
 U6T  C18  C17  C16  112.33  3.000
 U6T  H17  C18  H16  106.79  3.000
 U6T  H17  C18  C17  109.74  3.000
 U6T  H16  C18  C17  110.26  3.000
 U6T  H17  C18  C13  109.68  3.000
 U6T  H16  C18  C13  110.15  3.000
 U6T  C17  C18  C13  110.16  3.000
 U6T  C13  N10  C11  127.05  3.000
 U6T  C11  N10  C9   106.02  3.000
 U6T  C13  N10  C9   126.92  3.000
 U6T  C11  N7   C8   104.09  3.000
 U6T  C9   N5   C4   111.78  3.000
 U6T  C6   N3   C4   119.05  3.000
 U6T  H19  N12  H18  118.24  3.000
 U6T  H19  N12  C6   120.96  3.000
 U6T  H18  N12  C6   120.22  3.000
 U6T  C16  C19  O20  123.78  3.000
 U6T  O20  C19  N21  122.88  3.000
 U6T  C16  C19  N21  113.33  3.000
 U6T  C25  S1   O28  110.64  3.000
 U6T  O28  S1   O2   121.22  3.000
 U6T  C25  S1   O2   110.45  3.000
 U6T  O2   S1   C29  105.64  3.000
 U6T  O28  S1   C29  105.05  3.000
 U6T  C25  S1   C29  101.71  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
 U6T  CONST_01  N10  C9   N5   C4    180.00   0.0  0
 U6T  CONST_02  C8   C9   N5   C4      0.00   0.0  0
 U6T  CONST_03  C8   C6   N3   C4      0.00   0.0  0
 U6T  CONST_04  N5   C4   N3   C6      0.00   0.0  0
 U6T  CONST_05  N5   C9   C8   C6      0.00   0.0  0
 U6T  CONST_06  N10  C9   C8   C6    180.00   0.0  0
 U6T  CONST_07  C11  N7   C8   C6    180.00   0.0  0
 U6T  CONST_08  C11  N10  C9   C8      0.00   0.0  0
 U6T  CONST_09  N10  C11  N7   C8      0.00   0.0  0
 U6T  CONST_10  N3   C4   N5   C9      0.00   0.0  0
 U6T  CONST_11  N7   C11  N10  C9      0.00   0.0  0
 U6T  CONST_12  N3   C6   C8   C9      0.00   0.0  0
 U6T  CONST_13  C11  N7   C8   C9      0.00   0.0  0
 U6T  CONST_14  N5   C9   N10  C11   180.00   0.0  0
 U6T  CONST_15  C22  C27  C26  C25     0.00   0.0  0
 U6T  CONST_16  C22  C23  C24  C25     0.00   0.0  0
 U6T  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 U6T  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 U6T  CONST_19  C26  C27  C22  C23     0.00   0.0  0
 U6T  CONST_20  C26  C25  C24  C23     0.00   0.0  0
 U6T  CONST_21  N7   C8   C9   N10     0.00   0.0  0
 U6T  CONST_22  N5   C9   C8   N7    180.00   0.0  0
 U6T  CONST_23  N3   C6   C8   N7    180.00   0.0  0
 U6T  CONST_24  C13  N10  C9   C8    180.00   0.0  0
 U6T  CONST_25  N5   C9   N10  C13     0.00   0.0  0
 U6T  CONST_26  N7   C11  N10  C13   180.00   0.0  0
 U6T  CONST_27  N12  C6   N3   C4    180.00   0.0  0
 U6T  CONST_28  N12  C6   C8   C9    180.00   0.0  0
 U6T  CONST_29  C27  C26  C25  S1    180.00   0.0  0
 U6T  CONST_30  C23  C24  C25  S1    180.00   0.0  0
 U6T  CONST_31  N21  C22  C23  C24   180.00   0.0  0
 U6T  CONST_32  N21  C22  C27  C26   180.00   0.0  0
 U6T  CONST_33  N12  C6   C8   N7      0.00   0.0  0
 U6T  CONST_34  H1   C4   N3   C6    180.00   0.0  0
 U6T  CONST_35  H2   C11  N7   C8    180.00   0.0  0
 U6T  CONST_36  H1   C4   N5   C9    180.00   0.0  0
 U6T  CONST_37  H2   C11  N10  C9    180.00   0.0  0
 U6T  CONST_38  H2   C11  N10  C13     0.00   0.0  0
 U6T  CONST_39  H9   C27  C26  C25   180.00   0.0  0
 U6T  CONST_40  H7   C23  C24  C25   180.00   0.0  0
 U6T  CONST_41  H8   C26  C25  C24   180.00   0.0  0
 U6T  CONST_42  H9   C27  C22  C23   180.00   0.0  0
 U6T  CONST_43  H6   C24  C25  C26   180.00   0.0  0
 U6T  CONST_44  H7   C23  C22  C27   180.00   0.0  0
 U6T  CONST_45  H8   C26  C27  C22   180.00   0.0  0
 U6T  CONST_46  H6   C24  C23  C22   180.00   0.0  0
 U6T  CONST_47  C16  C19  N21  C22   180.00   0.0  0
 U6T  CONST_48  C19  N21  C22  C23     0.00   0.0  0
 U6T  CONST_49  C19  N21  C22  C27   180.00   0.0  0
 U6T  CONST_50  H18  N12  C6   C8    180.00   0.0  0
 U6T  CONST_51  H19  N12  C6   C8      0.00   0.0  0
 U6T  CONST_52  H10  N21  C22  C23   180.00   0.0  0
 U6T  CONST_53  H10  N21  C22  C27     0.00   0.0  0
 U6T  CONST_54  H18  N12  C6   N3      0.00   0.0  0
 U6T  CONST_55  H19  N12  C6   N3    180.00   0.0  0
 U6T  CONST_56  O20  C19  N21  C22     0.00   0.0  0
 U6T  CONST_57  H10  N21  C19  C16     0.00   0.0  0
 U6T  CONST_58  H10  N21  C19  O20   180.00   0.0  0
 U6T  Var_01    C16  C17  C18  C13   -57.51  30.0  1
 U6T  Var_02    C16  C15  C14  C13    51.94  30.0  1
 U6T  Var_03    H14  C17  C18  C13   177.82  30.0  1
 U6T  Var_04    H15  C17  C18  C13    61.83  30.0  1
 U6T  Var_05    H12  C15  C14  C13   -67.51  30.0  1
 U6T  Var_06    H13  C15  C14  C13   176.70  30.0  1
 U6T  Var_07    H16  C18  C17  C16    64.27  30.0  1
 U6T  Var_08    H17  C18  C17  C16  -178.37  30.0  1
 U6T  Var_09    H4   C14  C15  C16   -69.72  30.0  1
 U6T  Var_10    H5   C14  C15  C16   172.82  30.0  1
 U6T  Var_11    C26  C25  S1   C29   -89.44  30.0  3
 U6T  Var_12    C24  C25  S1   C29    89.05  30.0  3
 U6T  Var_13    C26  C25  S1   O2    158.77  30.0  3
 U6T  Var_14    C24  C25  S1   O2    -22.75  30.0  3
 U6T  Var_15    C26  C25  S1   O28    21.75  30.0  3
 U6T  Var_16    C24  C25  S1   O28  -159.77  30.0  3
 U6T  Var_17    C25  S1   C29  F32   -60.16  30.0  3
 U6T  Var_18    C25  S1   C29  F30   179.67  30.0  3
 U6T  Var_19    C25  S1   C29  F31    59.85  30.0  3
 U6T  Var_20    O28  S1   C29  F32  -175.53  30.0  3
 U6T  Var_21    O2   S1   C29  F32    55.22  30.0  3
 U6T  Var_22    O28  S1   C29  F30    64.30  30.0  3
 U6T  Var_23    O2   S1   C29  F30   -64.95  30.0  3
 U6T  Var_24    O28  S1   C29  F31   -55.51  30.0  3
 U6T  Var_25    O2   S1   C29  F31   175.24  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
 U6T  chir_01  C13  C18  N10  C14  positiv
 U6T  chir_02  C16  C17  C15  C19  positiv

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
 U6T  plan-1  C25  0.020
 U6T  plan-1  C24  0.020
 U6T  plan-1  C23  0.020
 U6T  plan-1  C26  0.020
 U6T  plan-1  C27  0.020
 U6T  plan-1  C22  0.020
 U6T  plan-1  N21  0.020
 U6T  plan-1  H6   0.020
 U6T  plan-1  H7   0.020
 U6T  plan-1  H8   0.020
 U6T  plan-1  H9   0.020
 U6T  plan-1  S1   0.020
 U6T  plan-2  C4   0.020
 U6T  plan-2  C6   0.020
 U6T  plan-2  C8   0.020
 U6T  plan-2  C9   0.020
 U6T  plan-2  C11  0.020
 U6T  plan-2  C13  0.020
 U6T  plan-2  N10  0.020
 U6T  plan-2  N7   0.020
 U6T  plan-2  N5   0.020
 U6T  plan-2  N3   0.020
 U6T  plan-2  N12  0.020
 U6T  plan-2  H1   0.020
 U6T  plan-2  H2   0.020
 U6T  plan-3  C6   0.020
 U6T  plan-3  N12  0.020
 U6T  plan-3  H18  0.020
 U6T  plan-3  H19  0.020
 U6T  plan-4  C22  0.020
 U6T  plan-4  N21  0.020
 U6T  plan-4  O20  0.020
 U6T  plan-4  C16  0.020
 U6T  plan-4  H10  0.020
 U6T  plan-4  C19  0.020

