# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 11:26:21 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: ~{N}-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
#
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
 73K  73K  ~{N}-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine  ligand  41  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_73K
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
 73K  C1   C  CR16  0  -0.082  -0.5584   1.0817   0.4072
 73K  C2   C  CR6   0  -0.074   0.2260  -0.0197   0.2029
 73K  C3   C  CR56  0   0.468  -0.4868  -1.2441   0.0718
 73K  C12  C  CR15  0   0.054  -2.2529  -2.5124   0.0063
 73K  C13  C  CR5   0   0.331  -6.0743   0.8887   0.2535
 73K  C14  C  CR15  0  -0.368  -7.2706   0.7803   0.8790
 73K  C15  C  CR15  0  -0.331  -8.2521   0.6560  -0.1515
 73K  C16  C  CR15  0  -0.006  -7.5696   0.6943  -1.3188
 73K  C18  C  CR16  0  -0.292   2.4139  -0.7467  -0.7608
 73K  C19  C  CR16  0  -0.214   3.7903  -0.6320  -0.8562
 73K  C20  C  CR6   0  -0.221   4.4532   0.2911  -0.0602
 73K  C21  C  CR16  0  -0.212   3.7571   1.0911   0.8359
 73K  C22  C  CR16  0  -0.303   2.3825   0.9688   0.9226
 73K  C25  C  CH3   0  -0.790   6.4311   1.7855  -1.3476
 73K  N4   N  N     0  -0.594  -1.8608  -1.2120   0.1730
 73K  C5   C  CR6   0   0.803  -2.5518  -0.0421   0.4023
 73K  N6   N  N     0  -0.492  -1.9047   1.0799   0.5136
 73K  C7   C  CR6   0   0.110   1.6878   0.0585   0.1207
 73K  N8   N  NH1   0  -0.681  -3.8823  -0.1093   0.4776
 73K  C9   C  CH2   0  -0.359  -4.6959   1.0594   0.7706
 73K  N10  N  N     0  -0.346  -0.0991  -2.4774  -0.1338
 73K  N11  N  N     0  -0.292  -1.2073  -3.2532  -0.1734
 73K  O17  O  O     0  -0.405  -6.2489   0.8369  -1.0858
 73K  O24  O  OS    0  -0.670   6.7202   0.9013   1.1151
 73K  O26  O  OS    0  -0.669   6.7573  -0.7629  -0.7698
 73K  H1   H  HCR6  0   0.280  -0.0997   2.0607   0.4869
 73K  H2   H  HCR5  0   0.324  -3.2740  -2.8560   0.0218
 73K  H3   H  HCR5  0   0.267  -7.4336   0.7881   1.9448
 73K  H4   H  HCR5  0   0.266  -9.3182   0.5524  -0.0337
 73K  H5   H  HCR5  0   0.280  -7.8746   0.6325  -2.3506
 73K  H6   H  HCR6  0   0.268   1.9045  -1.4660  -1.3861
 73K  H7   H  HCR6  0   0.285   4.3316  -1.2604  -1.5507
 73K  H8   H  HCR6  0   0.286   4.2722   1.7959   1.4746
 73K  H9   H  HCR6  0   0.271   1.8492   1.5737   1.6441
 73K  H10  H  HCH3  0   0.296   5.9540   2.6850  -0.9660
 73K  H11  H  HCH3  0   0.311   7.5029   1.9477  -1.4588
 73K  H12  H  HCH3  0   0.296   5.9955   1.5014  -2.3026
 73K  H13  H  HNH1  0   0.423  -4.3237  -1.0070   0.6010
 73K  H14  H  HCH2  0   0.286  -4.2148   1.9282   0.3209
 73K  H15  H  HCH2  0   0.280  -4.7471   1.2398   1.8468
 73K  S23  S  S     0   1.215   6.2131   0.4596  -0.1826

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
 73K  C9   C13  single    1.482  0.020  1.482
 73K  C9   N8   single    1.454  0.020  1.454
 73K  O17  C13  aromatic  1.352  0.020  1.352
 73K  O17  C16  aromatic  1.349  0.020  1.349
 73K  N6   C1   aromatic  1.351  0.020  1.351
 73K  N6   C5   aromatic  1.300  0.020  1.300
 73K  C13  C14  aromatic  1.354  0.020  1.354
 73K  C1   C2   aromatic  1.367  0.020  1.367
 73K  C16  C15  aromatic  1.353  0.020  1.353
 73K  N8   C5   single    1.334  0.020  1.334
 73K  C5   N4   aromatic  1.378  0.020  1.378
 73K  C25  S23  single    1.778  0.020  1.778
 73K  C14  C15  aromatic  1.429  0.020  1.429
 73K  C2   C7   single    1.466  0.020  1.466
 73K  C2   C3   aromatic  1.423  0.020  1.423
 73K  C22  C7   aromatic  1.398  0.020  1.398
 73K  C22  C21  aromatic  1.383  0.020  1.383
 73K  C7   C18  aromatic  1.397  0.020  1.397
 73K  C21  C20  aromatic  1.388  0.020  1.388
 73K  N4   C3   aromatic  1.378  0.020  1.378
 73K  N4   C12  aromatic  1.368  0.020  1.368
 73K  C18  C19  aromatic  1.384  0.020  1.384
 73K  C20  C19  aromatic  1.388  0.020  1.388
 73K  C20  S23  single    1.772  0.020  1.772
 73K  O26  S23  double    1.461  0.020  1.461
 73K  C3   N10  aromatic  1.309  0.020  1.309
 73K  S23  O24  double    1.462  0.020  1.462
 73K  C12  N11  aromatic  1.294  0.020  1.294
 73K  N10  N11  aromatic  1.353  0.020  1.353
 73K  C1   H1   single    0.930  0.020  1.080
 73K  C12  H2   single    0.930  0.020  1.080
 73K  C14  H3   single    0.930  0.020  1.080
 73K  C15  H4   single    0.930  0.020  1.080
 73K  C16  H5   single    0.930  0.020  1.080
 73K  C18  H6   single    0.930  0.020  1.080
 73K  C19  H7   single    0.930  0.020  1.080
 73K  C21  H8   single    0.930  0.020  1.080
 73K  C22  H9   single    0.930  0.020  1.080
 73K  C25  H10  single    0.970  0.020  1.090
 73K  C25  H11  single    0.970  0.020  1.090
 73K  C25  H12  single    0.970  0.020  1.090
 73K  N8   H13  single    0.860  0.020  1.020
 73K  C9   H14  single    0.970  0.020  1.090
 73K  C9   H15  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
 73K  H1   C1   N6   114.66  3.000
 73K  H1   C1   C2   119.71  3.000
 73K  N6   C1   C2   125.63  3.000
 73K  C7   C2   C3   122.70  3.000
 73K  C3   C2   C1   114.80  3.000
 73K  C7   C2   C1   122.50  3.000
 73K  N10  C3   N4   109.20  3.000
 73K  N10  C3   C2   132.60  3.000
 73K  N4   C3   C2   118.21  3.000
 73K  H2   C12  N11  125.82  3.000
 73K  H2   C12  N4   124.94  3.000
 73K  N11  C12  N4   109.24  3.000
 73K  O17  C13  C9   118.05  3.000
 73K  O17  C13  C14  109.91  3.000
 73K  C9   C13  C14  132.04  3.000
 73K  H3   C14  C15  127.58  3.000
 73K  H3   C14  C13  126.12  3.000
 73K  C15  C14  C13  106.30  3.000
 73K  H4   C15  C16  126.60  3.000
 73K  H4   C15  C14  127.54  3.000
 73K  C16  C15  C14  105.86  3.000
 73K  H5   C16  O17  116.66  3.000
 73K  H5   C16  C15  132.98  3.000
 73K  O17  C16  C15  110.36  3.000
 73K  H6   C18  C7   120.24  3.000
 73K  H6   C18  C19  118.94  3.000
 73K  C7   C18  C19  120.82  3.000
 73K  H7   C19  C20  121.04  3.000
 73K  H7   C19  C18  119.58  3.000
 73K  C20  C19  C18  119.38  3.000
 73K  S23  C20  C21  119.19  3.000
 73K  S23  C20  C19  119.88  3.000
 73K  C21  C20  C19  120.93  3.000
 73K  H8   C21  C22  119.60  3.000
 73K  H8   C21  C20  121.18  3.000
 73K  C22  C21  C20  119.21  3.000
 73K  H9   C22  C7   120.11  3.000
 73K  H9   C22  C21  118.83  3.000
 73K  C7   C22  C21  121.04  3.000
 73K  H12  C25  H11  110.09  3.000
 73K  H12  C25  H10  110.40  3.000
 73K  H11  C25  H10  110.13  3.000
 73K  H12  C25  S23  109.35  3.000
 73K  H11  C25  S23  107.36  3.000
 73K  H10  C25  S23  109.45  3.000
 73K  C5   N4   C12  133.11  3.000
 73K  C12  N4   C3   104.75  3.000
 73K  C5   N4   C3   122.14  3.000
 73K  N8   C5   N6   122.34  3.000
 73K  N8   C5   N4   117.82  3.000
 73K  N6   C5   N4   119.83  3.000
 73K  C5   N6   C1   119.38  3.000
 73K  C22  C7   C18  118.61  3.000
 73K  C18  C7   C2   121.51  3.000
 73K  C22  C7   C2   119.87  3.000
 73K  H13  N8   C9   116.51  3.000
 73K  H13  N8   C5   119.23  3.000
 73K  C9   N8   C5   121.93  3.000
 73K  H15  C9   H14  107.19  3.000
 73K  H15  C9   N8   110.95  3.000
 73K  H14  C9   N8   108.09  3.000
 73K  H15  C9   C13  108.61  3.000
 73K  H14  C9   C13  110.99  3.000
 73K  N8   C9   C13  110.95  3.000
 73K  N11  N10  C3   107.59  3.000
 73K  N10  N11  C12  109.23  3.000
 73K  C16  O17  C13  107.56  3.000
 73K  O26  S23  O24  118.71  3.000
 73K  O24  S23  C25  108.29  3.000
 73K  O26  S23  C25  108.35  3.000
 73K  O24  S23  C20  108.18  3.000
 73K  O26  S23  C20  108.54  3.000
 73K  C25  S23  C20  103.76  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
 73K  CONST_01  N4   C5   N6   C1     0.00   0.0  0
 73K  CONST_04  N4   C3   C2   C1     0.00   0.0  0
 73K  CONST_05  N10  C3   C2   C1   180.00   0.0  0
 73K  CONST_06  C5   N6   C1   C2     0.00   0.0  0
 73K  CONST_07  C21  C22  C7   C2   180.00   0.0  0
 73K  CONST_08  C19  C18  C7   C2   180.00   0.0  0
 73K  CONST_09  C5   N4   C3   C2     0.00   0.0  0
 73K  CONST_10  C12  N4   C3   C2   180.00   0.0  0
 73K  CONST_11  N11  N10  C3   C2   180.00   0.0  0
 73K  CONST_12  N6   C1   C2   C3     0.00   0.0  0
 73K  CONST_15  N6   C5   N4   C3     0.00   0.0  0
 73K  CONST_16  N11  C12  N4   C3     0.00   0.0  0
 73K  CONST_17  C12  N11  N10  C3     0.00   0.0  0
 73K  CONST_18  N6   C5   N4   C12  180.00   0.0  0
 73K  CONST_19  N10  C3   N4   C12    0.00   0.0  0
 73K  CONST_20  C15  C16  O17  C13    0.00   0.0  0
 73K  CONST_21  C16  C15  C14  C13    0.00   0.0  0
 73K  CONST_22  C16  O17  C13  C14    0.00   0.0  0
 73K  CONST_23  O17  C16  C15  C14    0.00   0.0  0
 73K  CONST_24  O17  C13  C14  C15    0.00   0.0  0
 73K  CONST_25  C21  C22  C7   C18    0.00   0.0  0
 73K  CONST_26  C21  C20  C19  C18    0.00   0.0  0
 73K  CONST_27  C22  C7   C18  C19    0.00   0.0  0
 73K  CONST_28  C22  C21  C20  C19    0.00   0.0  0
 73K  CONST_29  C7   C22  C21  C20    0.00   0.0  0
 73K  CONST_30  C7   C18  C19  C20    0.00   0.0  0
 73K  CONST_31  C7   C2   C3   N4   180.00   0.0  0
 73K  CONST_32  N11  N10  C3   N4     0.00   0.0  0
 73K  CONST_33  N10  N11  C12  N4     0.00   0.0  0
 73K  CONST_34  N10  C3   N4   C5   180.00   0.0  0
 73K  CONST_35  N11  C12  N4   C5   180.00   0.0  0
 73K  CONST_36  C7   C2   C1   N6   180.00   0.0  0
 73K  CONST_37  N10  C3   C2   C7     0.00   0.0  0
 73K  CONST_38  N8   C5   N6   C1   180.00   0.0  0
 73K  CONST_39  N8   C5   N4   C3   180.00   0.0  0
 73K  CONST_40  N8   C5   N4   C12    0.00   0.0  0
 73K  CONST_41  C9   C13  C14  C15  180.00   0.0  0
 73K  CONST_42  C9   C13  O17  C16  180.00   0.0  0
 73K  CONST_43  S23  C20  C19  C18  180.00   0.0  0
 73K  CONST_44  S23  C20  C21  C22  180.00   0.0  0
 73K  CONST_45  H9   C22  C7   C2     0.00   0.0  0
 73K  CONST_46  H6   C18  C7   C2     0.00   0.0  0
 73K  CONST_47  H1   C1   C2   C3   180.00   0.0  0
 73K  CONST_48  H2   C12  N4   C3   180.00   0.0  0
 73K  CONST_49  H5   C16  O17  C13  180.00   0.0  0
 73K  CONST_50  H4   C15  C14  C13  180.00   0.0  0
 73K  CONST_51  H3   C14  C15  C16  180.00   0.0  0
 73K  CONST_52  H8   C21  C20  C19  180.00   0.0  0
 73K  CONST_53  H7   C19  C20  C21  180.00   0.0  0
 73K  CONST_54  C9   N8   C5   N4   180.00   0.0  0
 73K  CONST_55  C9   N8   C5   N6     0.00   0.0  0
 73K  Var_01    C5   N8   C9   C13  156.06  30.0  3
 73K  Var_02    N8   C9   C13  C14  114.14  30.0  2
 73K  Var_03    C25  S23  C20  C19   94.10  30.0  2
 73K  Var_04    H10  C25  S23  C20   59.81  30.0  3

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
 73K  plan-1  C13  0.020
 73K  plan-1  C14  0.020
 73K  plan-1  C15  0.020
 73K  plan-1  C16  0.020
 73K  plan-1  C9   0.020
 73K  plan-1  O17  0.020
 73K  plan-1  H3   0.020
 73K  plan-1  H4   0.020
 73K  plan-1  H5   0.020
 73K  plan-2  C2   0.020
 73K  plan-2  C18  0.020
 73K  plan-2  C19  0.020
 73K  plan-2  C20  0.020
 73K  plan-2  C21  0.020
 73K  plan-2  C22  0.020
 73K  plan-2  C7   0.020
 73K  plan-2  H6   0.020
 73K  plan-2  H7   0.020
 73K  plan-2  H8   0.020
 73K  plan-2  H9   0.020
 73K  plan-2  S23  0.020
 73K  plan-3  C1   0.020
 73K  plan-3  C2   0.020
 73K  plan-3  C3   0.020
 73K  plan-3  C12  0.020
 73K  plan-3  N4   0.020
 73K  plan-3  C5   0.020
 73K  plan-3  N6   0.020
 73K  plan-3  C7   0.020
 73K  plan-3  N8   0.020
 73K  plan-3  N10  0.020
 73K  plan-3  N11  0.020
 73K  plan-3  H1   0.020
 73K  plan-3  H2   0.020
 73K  plan-4  C5   0.020
 73K  plan-4  N8   0.020
 73K  plan-4  C9   0.020
 73K  plan-4  H13  0.020

