# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:38:51 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 8-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
#
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
 88A  88A  8-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine  ligand  55  32  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_88A
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
 88A  O2    O  OS    0  -0.668   8.4445  -1.2102   0.3110
 88A  S     S  S     0   1.216   7.2533  -1.8623  -0.2287
 88A  O1    O  OS    0  -0.668   7.3067  -2.4224  -1.5773
 88A  C1    C  CH3   0  -0.791   6.7635  -3.1482   0.8972
 88A  C21   C  CR6   0  -0.217   5.9068  -0.7099  -0.1587
 88A  C20   C  CR16  0  -0.216   5.9561   0.3444   0.7413
 88A  C19   C  CR16  0  -0.295   4.8903   1.2254   0.8034
 88A  C22   C  CR16  0  -0.215   4.8143  -0.8868  -0.9969
 88A  C23   C  CR16  0  -0.280   3.7519  -0.0032  -0.9216
 88A  C18   C  CR6   0   0.102   3.7772   1.0659  -0.0236
 88A  C2    C  CR6   0  -0.107   2.6653   2.0262   0.0541
 88A  C6    C  CR56  0   0.574   1.3237   1.5890  -0.0338
 88A  N3    N  N     0  -0.535   0.7882   0.3887  -0.1849
 88A  C7    C  CR5   0   0.575  -0.5362   0.6359  -0.1622
 88A  N2    N  N     0  -0.360  -0.8792   1.9064  -0.0050
 88A  N1    N  N     0  -0.355   0.3185   2.5130   0.0764
 88A  C5    C  CR16  0   0.048   0.5186   3.8346   0.2494
 88A  C4    C  CR16  0  -0.397   1.8034   4.2839   0.3285
 88A  C3    C  CR16  0  -0.183   2.8731   3.3755   0.2348
 88A  N4    N  NH1   0  -0.792  -1.4086  -0.3904  -0.3001
 88A  C8    C  CR6   0   0.336  -2.7998  -0.3955  -0.2543
 88A  C13   C  CR16  0  -0.346  -3.4458  -1.6072  -0.5240
 88A  C12   C  CR16  0  -0.310  -4.8199  -1.7110  -0.4867
 88A  C11   C  CR6   0   0.340  -5.6280  -0.6120  -0.1639
 88A  C10   C  CR16  0  -0.343  -4.9761   0.5912   0.1026
 88A  C9    C  CR16  0  -0.315  -3.5903   0.7076   0.0503
 88A  N5    N  NT    0  -0.518  -7.0228  -0.7471  -0.1531
 88A  C17   C  CH2   0  -0.329  -7.8046   0.4573   0.0447
 88A  C16   C  CH2   0  -0.184  -9.2670   0.1779  -0.2487
 88A  O3    O  O2    0  -0.483  -9.7699  -0.8754   0.5407
 88A  C15   C  CH2   0  -0.188  -9.0267  -2.0525   0.3210
 88A  C14   C  CH2   0  -0.323  -7.5567  -1.8536   0.6321
 88A  H11C  H  HCH3  0   0.297   6.6388  -2.7258   1.8915
 88A  H12C  H  HCH3  0   0.296   5.8323  -3.5941   0.5557
 88A  H13C  H  HCH3  0   0.312   7.5564  -3.8955   0.9044
 88A  H20   H  HCR6  0   0.286   6.8052   0.4827   1.3967
 88A  H22   H  HCR6  0   0.287   4.7826  -1.7007  -1.7086
 88A  H19   H  HCR6  0   0.273   4.9201   2.0347   1.5208
 88A  H23   H  HCR6  0   0.269   2.9051  -0.1442  -1.5779
 88A  H3    H  HCR6  0   0.281   3.8847   3.7559   0.2895
 88A  H4    H  HNH1  0   0.410  -0.9663  -1.2815  -0.4620
 88A  H5    H  HCR6  0   0.324  -0.3589   4.4592   0.3142
 88A  HB    H  HCR6  0   0.289   1.9873   5.3395   0.4575
 88A  H13   H  HCR6  0   0.264  -2.8605  -2.4830  -0.7800
 88A  H9    H  HCR6  0   0.279  -3.1432   1.6657   0.2652
 88A  H12   H  HCR6  0   0.262  -5.2678  -2.6651  -0.7327
 88A  H10   H  HCR6  0   0.267  -5.5371   1.4771   0.3666
 88A  H171  H  HCH2  0   0.214  -7.7029   0.8512   1.0685
 88A  H172  H  HCH2  0   0.254  -7.4664   1.2364  -0.6412
 88A  H141  H  HCH2  0   0.256  -7.0343  -2.7789   0.3936
 88A  H142  H  HCH2  0   0.218  -7.4234  -1.6712   1.7096
 88A  H161  H  HCH2  0   0.241  -9.8612   1.0659  -0.0291
 88A  H162  H  HCH2  0   0.204  -9.3846  -0.0536  -1.3169
 88A  H151  H  HCH2  0   0.241  -9.4384  -2.8287   0.9676
 88A  H152  H  HCH2  0   0.204  -9.1343  -2.3864  -0.7208

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
 88A  O2   S     double    1.461  0.020  1.461
 88A  S    O1    double    1.461  0.020  1.461
 88A  S    C1    single    1.778  0.020  1.778
 88A  S    C21   single    1.774  0.020  1.774
 88A  C21  C20   aromatic  1.387  0.020  1.387
 88A  C21  C22   aromatic  1.388  0.020  1.388
 88A  C20  C19   aromatic  1.384  0.020  1.384
 88A  C19  C18   aromatic  1.396  0.020  1.396
 88A  C22  C23   aromatic  1.384  0.020  1.384
 88A  C23  C18   aromatic  1.396  0.020  1.396
 88A  C18  C2    single    1.471  0.020  1.471
 88A  C2   C6    aromatic  1.414  0.020  1.414
 88A  C2   C3    aromatic  1.377  0.020  1.377
 88A  C6   N3    aromatic  1.323  0.020  1.323
 88A  C6   N1    aromatic  1.370  0.020  1.370
 88A  N3   C7    aromatic  1.347  0.020  1.347
 88A  C7   N2    aromatic  1.325  0.020  1.325
 88A  C7   N4    single    1.354  0.020  1.354
 88A  N2   N1    aromatic  1.345  0.020  1.345
 88A  N1   C5    aromatic  1.348  0.020  1.348
 88A  C5   C4    aromatic  1.363  0.020  1.363
 88A  C4   C3    aromatic  1.406  0.020  1.406
 88A  N4   C8    single    1.392  0.020  1.392
 88A  C8   C13   aromatic  1.399  0.020  1.399
 88A  C8   C9    aromatic  1.391  0.020  1.391
 88A  C13  C12   aromatic  1.379  0.020  1.379
 88A  C12  C11   aromatic  1.402  0.020  1.402
 88A  C11  C10   aromatic  1.394  0.020  1.394
 88A  C11  N5    single    1.401  0.020  1.401
 88A  C10  C9    aromatic  1.392  0.020  1.392
 88A  N5   C17   single    1.449  0.020  1.449
 88A  N5   C14   single    1.458  0.020  1.458
 88A  C17  C16   single    1.518  0.020  1.518
 88A  C16  O3    single    1.409  0.020  1.409
 88A  O3   C15   single    1.409  0.020  1.409
 88A  C15  C14   single    1.516  0.020  1.516
 88A  C1   H11C  single    0.970  0.020  1.090
 88A  C1   H12C  single    0.970  0.020  1.090
 88A  C1   H13C  single    0.970  0.020  1.090
 88A  C20  H20   single    0.930  0.020  1.080
 88A  C22  H22   single    0.930  0.020  1.080
 88A  C19  H19   single    0.930  0.020  1.080
 88A  C23  H23   single    0.930  0.020  1.080
 88A  C3   H3    single    0.930  0.020  1.080
 88A  N4   H4    single    0.860  0.020  1.020
 88A  C5   H5    single    0.930  0.020  1.080
 88A  C4   HB    single    0.930  0.020  1.080
 88A  C13  H13   single    0.930  0.020  1.080
 88A  C9   H9    single    0.930  0.020  1.080
 88A  C12  H12   single    0.930  0.020  1.080
 88A  C10  H10   single    0.930  0.020  1.080
 88A  C17  H171  single    0.970  0.020  1.090
 88A  C17  H172  single    0.970  0.020  1.090
 88A  C14  H141  single    0.970  0.020  1.090
 88A  C14  H142  single    0.970  0.020  1.090
 88A  C16  H161  single    0.970  0.020  1.090
 88A  C16  H162  single    0.970  0.020  1.090
 88A  C15  H151  single    0.970  0.020  1.090
 88A  C15  H152  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
 88A  C21   S    C1    103.64  3.000
 88A  C21   S    O1    108.26  3.000
 88A  C1    S    O1    108.50  3.000
 88A  C21   S    O2    108.32  3.000
 88A  C1    S    O2    108.26  3.000
 88A  O1    S    O2    118.82  3.000
 88A  H13C  C1   H12C  110.12  3.000
 88A  H13C  C1   H11C  110.11  3.000
 88A  H12C  C1   H11C  110.37  3.000
 88A  H13C  C1   S     107.45  3.000
 88A  H12C  C1   S     109.48  3.000
 88A  H11C  C1   S     109.24  3.000
 88A  C22   C21  C20   121.10  3.000
 88A  C22   C21  S     119.39  3.000
 88A  C20   C21  S     119.50  3.000
 88A  H20   C20  C19   119.73  3.000
 88A  H20   C20  C21   121.22  3.000
 88A  C19   C20  C21   119.05  3.000
 88A  H19   C19  C18   120.02  3.000
 88A  H19   C19  C20   118.99  3.000
 88A  C18   C19  C20   120.98  3.000
 88A  H22   C22  C23   119.59  3.000
 88A  H22   C22  C21   121.08  3.000
 88A  C23   C22  C21   119.34  3.000
 88A  H23   C23  C18   120.31  3.000
 88A  H23   C23  C22   119.03  3.000
 88A  C18   C23  C22   120.66  3.000
 88A  C2    C18  C23   121.33  3.000
 88A  C2    C18  C19   119.79  3.000
 88A  C23   C18  C19   118.87  3.000
 88A  C3    C2   C6    117.02  3.000
 88A  C3    C2   C18   122.17  3.000
 88A  C6    C2   C18   120.80  3.000
 88A  N1    C6   N3    108.92  3.000
 88A  N1    C6   C2    118.87  3.000
 88A  N3    C6   C2    132.20  3.000
 88A  C7    N3   C6    103.27  3.000
 88A  N4    C7   N2    124.89  3.000
 88A  N4    C7   N3    119.51  3.000
 88A  N2    C7   N3    115.61  3.000
 88A  N1    N2   C7    102.07  3.000
 88A  C5    N1   N2    125.61  3.000
 88A  C5    N1   C6    124.25  3.000
 88A  N2    N1   C6    110.14  3.000
 88A  H5    C5   C4    124.89  3.000
 88A  H5    C5   N1    117.04  3.000
 88A  C4    C5   N1    118.07  3.000
 88A  HB    C4   C3    120.67  3.000
 88A  HB    C4   C5    119.33  3.000
 88A  C3    C4   C5    119.99  3.000
 88A  H3    C3   C4    118.72  3.000
 88A  H3    C3   C2    119.48  3.000
 88A  C4    C3   C2    121.79  3.000
 88A  H4    N4   C8    116.14  3.000
 88A  H4    N4   C7    113.81  3.000
 88A  C8    N4   C7    130.04  3.000
 88A  C9    C8   C13   117.81  3.000
 88A  C9    C8   N4    124.91  3.000
 88A  C13   C8   N4    117.27  3.000
 88A  H13   C13  C12   118.93  3.000
 88A  H13   C13  C8    119.72  3.000
 88A  C12   C13  C8    121.35  3.000
 88A  H12   C12  C11   120.33  3.000
 88A  H12   C12  C13   118.21  3.000
 88A  C11   C12  C13   121.45  3.000
 88A  N5    C11  C10   123.17  3.000
 88A  N5    C11  C12   119.99  3.000
 88A  C10   C11  C12   116.81  3.000
 88A  H10   C10  C9    117.21  3.000
 88A  H10   C10  C11   120.73  3.000
 88A  C9    C10  C11   122.05  3.000
 88A  H9    C9   C10   118.65  3.000
 88A  H9    C9   C8    120.83  3.000
 88A  C10   C9   C8    120.52  3.000
 88A  C14   N5   C17   111.08  3.000
 88A  C14   N5   C11   116.22  3.000
 88A  C17   N5   C11   117.24  3.000
 88A  H172  C17  H171  107.46  3.000
 88A  H172  C17  C16   107.97  3.000
 88A  H171  C17  C16   109.54  3.000
 88A  H172  C17  N5    109.89  3.000
 88A  H171  C17  N5    111.97  3.000
 88A  C16   C17  N5    109.90  3.000
 88A  H162  C16  H161  107.99  3.000
 88A  H162  C16  O3    110.42  3.000
 88A  H161  C16  O3    107.54  3.000
 88A  H162  C16  C17   109.25  3.000
 88A  H161  C16  C17   109.64  3.000
 88A  O3    C16  C17   111.92  3.000
 88A  C15   O3   C16   110.41  3.000
 88A  H152  C15  H151  107.97  3.000
 88A  H152  C15  C14   109.23  3.000
 88A  H151  C15  C14   109.74  3.000
 88A  H152  C15  O3    110.47  3.000
 88A  H151  C15  O3    107.63  3.000
 88A  C14   C15  O3    111.71  3.000
 88A  H142  C14  H141  107.28  3.000
 88A  H142  C14  C15   109.88  3.000
 88A  H141  C14  C15   107.99  3.000
 88A  H142  C14  N5    110.91  3.000
 88A  H141  C14  N5    110.56  3.000
 88A  C15   C14  N5    110.13  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
 88A  CONST_01  C18   C19  C20  C21     0.00   0.0  0
 88A  CONST_02  C18   C23  C22  C21     0.00   0.0  0
 88A  CONST_03  C23   C22  C21  C20     0.00   0.0  0
 88A  CONST_04  C23   C18  C19  C20     0.00   0.0  0
 88A  CONST_05  C2    C18  C19  C20   180.00   0.0  0
 88A  CONST_06  C22   C21  C20  C19     0.00   0.0  0
 88A  CONST_07  C22   C23  C18  C19     0.00   0.0  0
 88A  CONST_10  C2    C18  C23  C22   180.00   0.0  0
 88A  CONST_13  N3    C6   C2   C18     0.00   0.0  0
 88A  CONST_14  N1    C6   C2   C18   180.00   0.0  0
 88A  CONST_15  C4    C3   C2   C18   180.00   0.0  0
 88A  CONST_16  C7    N3   C6   C2    180.00   0.0  0
 88A  CONST_17  N2    N1   C6   C2    180.00   0.0  0
 88A  CONST_18  C5    N1   C6   C2      0.00   0.0  0
 88A  CONST_19  C5    C4   C3   C2      0.00   0.0  0
 88A  CONST_20  C4    C3   C2   C6      0.00   0.0  0
 88A  CONST_21  N2    C7   N3   C6      0.00   0.0  0
 88A  CONST_22  C7    N2   N1   C6      0.00   0.0  0
 88A  CONST_23  C4    C5   N1   C6      0.00   0.0  0
 88A  CONST_24  C3    C2   C6   N3    180.00   0.0  0
 88A  CONST_25  N2    N1   C6   N3      0.00   0.0  0
 88A  CONST_26  C5    N1   C6   N3    180.00   0.0  0
 88A  CONST_27  N1    N2   C7   N3      0.00   0.0  0
 88A  CONST_28  N1    C6   N3   C7      0.00   0.0  0
 88A  CONST_29  C5    N1   N2   C7    180.00   0.0  0
 88A  CONST_30  C4    C5   N1   N2    180.00   0.0  0
 88A  CONST_31  C3    C2   C6   N1      0.00   0.0  0
 88A  CONST_32  C3    C4   C5   N1      0.00   0.0  0
 88A  CONST_33  C11   C12  C13  C8      0.00   0.0  0
 88A  CONST_34  C11   C10  C9   C8      0.00   0.0  0
 88A  CONST_35  C10   C9   C8   C13     0.00   0.0  0
 88A  CONST_36  C10   C11  C12  C13     0.00   0.0  0
 88A  CONST_37  C9    C8   C13  C12     0.00   0.0  0
 88A  CONST_38  C9    C10  C11  C12     0.00   0.0  0
 88A  CONST_39  N5    C11  C12  C13   180.00   0.0  0
 88A  CONST_40  N5    C11  C10  C9    180.00   0.0  0
 88A  CONST_41  C19   C20  C21  S     180.00   0.0  0
 88A  CONST_42  C23   C22  C21  S     180.00   0.0  0
 88A  CONST_43  N4    C7   N3   C6    180.00   0.0  0
 88A  CONST_44  N4    C7   N2   N1    180.00   0.0  0
 88A  CONST_45  C12   C13  C8   N4    180.00   0.0  0
 88A  CONST_46  C10   C9   C8   N4    180.00   0.0  0
 88A  CONST_47  H19   C19  C20  C21   180.00   0.0  0
 88A  CONST_48  H23   C23  C22  C21   180.00   0.0  0
 88A  CONST_49  H22   C22  C21  C20   180.00   0.0  0
 88A  CONST_50  H20   C20  C21  C22   180.00   0.0  0
 88A  CONST_51  H3    C3   C2   C18     0.00   0.0  0
 88A  CONST_52  HB    C4   C3   C2    180.00   0.0  0
 88A  CONST_53  H5    C5   N1   C6    180.00   0.0  0
 88A  CONST_54  H12   C12  C13  C8    180.00   0.0  0
 88A  CONST_55  H10   C10  C9   C8    180.00   0.0  0
 88A  CONST_56  H9    C9   C8   C13   180.00   0.0  0
 88A  CONST_57  H13   C13  C12  C11   180.00   0.0  0
 88A  Var_01    C17   N5   C11  C12  -173.44  30.0  2
 88A  Var_02    C16   C17  N5   C11   168.65  30.0  1
 88A  Var_03    C15   C14  N5   C11  -168.14  30.0  1
 88A  Var_04    O3    C16  C17  N5     56.68  30.0  1
 88A  Var_05    O3    C15  C14  N5    -56.29  30.0  1
 88A  Var_06    C14   C15  O3   C16    58.25  30.0  1
 88A  Var_07    C8    N4   C7   N3    177.01  30.0  2
 88A  Var_08    C13   C8   N4   C7    175.73  30.0  2
 88A  Var_09    C20   C21  S    O2    -22.63  30.0  2
 88A  Var_10    H11C  C1   S    C21   -60.39  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
 88A  plan-1  S    0.020
 88A  plan-1  C21  0.020
 88A  plan-1  C20  0.020
 88A  plan-1  C19  0.020
 88A  plan-1  C22  0.020
 88A  plan-1  C23  0.020
 88A  plan-1  C18  0.020
 88A  plan-1  C2   0.020
 88A  plan-1  H20  0.020
 88A  plan-1  H22  0.020
 88A  plan-1  H19  0.020
 88A  plan-1  H23  0.020
 88A  plan-2  N4   0.020
 88A  plan-2  C8   0.020
 88A  plan-2  C13  0.020
 88A  plan-2  C12  0.020
 88A  plan-2  C11  0.020
 88A  plan-2  C10  0.020
 88A  plan-2  C9   0.020
 88A  plan-2  N5   0.020
 88A  plan-2  H13  0.020
 88A  plan-2  H9   0.020
 88A  plan-2  H12  0.020
 88A  plan-2  H10  0.020
 88A  plan-3  C18  0.020
 88A  plan-3  C2   0.020
 88A  plan-3  C6   0.020
 88A  plan-3  N3   0.020
 88A  plan-3  C7   0.020
 88A  plan-3  N2   0.020
 88A  plan-3  N1   0.020
 88A  plan-3  C5   0.020
 88A  plan-3  C4   0.020
 88A  plan-3  C3   0.020
 88A  plan-3  N4   0.020
 88A  plan-3  H3   0.020
 88A  plan-3  H5   0.020
 88A  plan-3  HB   0.020

