# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 01:33:55 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](C)(=O)=O)cc4C
#
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
 YQD  YQD  "N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide"
  ligand  44  28  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YQD
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
 YQD  N1   N   NR16  0  -0.776  16.4744  21.7291  -2.4607
 YQD  N3   N   N     0  -0.258  18.0420  23.2507   0.3516
 YQD  C4   C   CR16  0  -0.261  15.3895  19.5903  -2.6668
 YQD  C5   C   CR66  0   0.400  16.0622  20.5369  -1.8995
 YQD  C6   C   CR66  0  -0.039  16.3248  20.2755  -0.5525
 YQD  C7   C   CR6   0   0.687  17.1371  22.7349  -1.8250
 YQD  C8   C   CR56  0   0.583  17.0330  21.2924   0.1655
 YQD  C13  C   CR16  0  -0.308  13.0931  15.4748   0.8872
 YQD  C15  C   CR16  0  -0.271  15.3468  14.6566   0.7214
 YQD  C17  C   CH3   0  -0.744  12.4260  17.7537   0.0880
 YQD  C1   C   CR16  0  -0.356  15.9033  19.0785   0.0202
 YQD  C11  C   CR6   0   0.028  14.7856  16.8604  -0.0920
 YQD  C12  C   CR6   0   0.088  13.4495  16.6757   0.2876
 YQD  C14  C   CR6   0   0.279  14.0270  14.4668   1.0995
 YQD  C16  C   CR16  0  -0.269  15.7193  15.8573   0.1351
 YQD  C18  C   CH3   0  -0.789  15.3486  12.7962   3.7391
 YQD  C2   C   CR6   0   0.124  15.2244  18.1292  -0.7197
 YQD  C3   C   CR6   0  -0.103  14.9884  18.4118  -2.0721
 YQD  C9   C   CR5   0   0.330  18.0528  22.5727   1.4726
 YQD  N2   N   N     0  -0.454  17.3881  22.4298  -0.4860
 YQD  N4   N   N     0  -0.463  17.4405  21.3578   1.4038
 YQD  N5   N   NC1   0  -0.826  13.6463  13.2345   1.7016
 YQD  O1   O   O     0  -0.427  17.4762  23.7710  -2.3358
 YQD  O2   O   OS    0  -0.649  13.3292  14.4502   3.9595
 YQD  O3   O   OS    0  -0.663  12.8295  12.0036   3.7128
 YQD  S1   S   S     0   1.311  13.6507  13.1561   3.3759
 YQD  CL1  CL  CL    0  -0.092  14.1766  17.2429  -3.0481
 YQD  H1   H   HNR6  0   0.442  16.2673  21.8957  -3.4371
 YQD  H2   H   HCR6  0   0.308  15.1904  19.7764  -3.7142
 YQD  H3   H   HCH3  0   0.259  19.1182  24.0619   2.5584
 YQD  H4   H   HCH3  0   0.262  17.9405  23.1529   3.5147
 YQD  H5   H   HCH3  0   0.262  19.4606  22.3999   3.0564
 YQD  H6   H   HCR6  0   0.263  12.0662  15.3202   1.1969
 YQD  H7   H   HCR6  0   0.269  16.0751  13.8701   0.8706
 YQD  H8   H   HCH3  0   0.246  12.2453  17.9455  -0.9707
 YQD  H9   H   HCH3  0   0.257  11.4747  17.4763   0.5388
 YQD  H10  H   HCH3  0   0.251  12.7471  18.6951   0.5360
 YQD  H11  H   HCR6  0   0.273  16.1074  18.8944   1.0672
 YQD  H12  H   HCR6  0   0.258  16.7486  16.0086  -0.1645
 YQD  H13  H   HCH3  0   0.307  15.4363  12.7014   4.8206
 YQD  H14  H   HCH3  0   0.295  15.6284  11.8649   3.2542
 YQD  H15  H   HCH3  0   0.294  15.9800  13.6111   3.3925
 YQD  H16  H   HNC1  0   0.420  12.7710  12.8527   1.3525
 YQD  C10  C   CH3   0  -0.745  18.6794  23.0800   2.7166

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
 YQD  CL1  C3   single    1.726  0.020  1.726
 YQD  C4   C3   aromatic  1.380  0.020  1.380
 YQD  C4   C5   aromatic  1.392  0.020  1.392
 YQD  N1   C5   single    1.381  0.020  1.381
 YQD  N1   C7   single    1.362  0.020  1.362
 YQD  O1   C7   double    1.204  0.020  1.204
 YQD  C3   C2   aromatic  1.402  0.020  1.402
 YQD  C5   C6   aromatic  1.397  0.020  1.397
 YQD  C7   N2   single    1.396  0.020  1.396
 YQD  C2   C11  single    1.482  0.020  1.482
 YQD  C2   C1   aromatic  1.382  0.020  1.382
 YQD  C6   C1   aromatic  1.392  0.020  1.392
 YQD  C6   C8   aromatic  1.432  0.020  1.432
 YQD  N2   C8   aromatic  1.358  0.020  1.358
 YQD  N2   N3   aromatic  1.343  0.020  1.343
 YQD  C11  C16  aromatic  1.389  0.020  1.389
 YQD  C11  C12  aromatic  1.401  0.020  1.401
 YQD  C17  C12  single    1.500  0.020  1.500
 YQD  C8   N4   aromatic  1.305  0.020  1.305
 YQD  C16  C15  aromatic  1.387  0.020  1.387
 YQD  N3   C9   aromatic  1.310  0.020  1.310
 YQD  C12  C13  aromatic  1.389  0.020  1.389
 YQD  C15  C14  aromatic  1.386  0.020  1.386
 YQD  C13  C14  aromatic  1.390  0.020  1.390
 YQD  C14  N5   single    1.423  0.020  1.423
 YQD  N4   C9   aromatic  1.362  0.020  1.362
 YQD  C9   C10  single    1.482  0.020  1.482
 YQD  N5   S1   single    1.676  0.020  1.676
 YQD  S1   O3   double    1.455  0.020  1.455
 YQD  S1   O2   double    1.456  0.020  1.456
 YQD  S1   C18  single    1.773  0.020  1.773
 YQD  N1   H1   single    0.860  0.020  1.020
 YQD  C4   H2   single    0.930  0.020  1.080
 YQD  C10  H3   single    0.970  0.020  1.090
 YQD  C10  H4   single    0.970  0.020  1.090
 YQD  C10  H5   single    0.970  0.020  1.090
 YQD  C13  H6   single    0.930  0.020  1.080
 YQD  C15  H7   single    0.930  0.020  1.080
 YQD  C17  H8   single    0.970  0.020  1.090
 YQD  C17  H9   single    0.970  0.020  1.090
 YQD  C17  H10  single    0.970  0.020  1.090
 YQD  C1   H11  single    0.930  0.020  1.080
 YQD  C16  H12  single    0.930  0.020  1.080
 YQD  C18  H13  single    0.970  0.020  1.090
 YQD  C18  H14  single    0.970  0.020  1.090
 YQD  C18  H15  single    0.970  0.020  1.090
 YQD  N5   H16  single    0.890  0.020  1.040

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
 YQD  H1   N1   C7   115.36  3.000
 YQD  H1   N1   C5   118.25  3.000
 YQD  C7   N1   C5   126.39  3.000
 YQD  N2   N3   C9   102.79  3.000
 YQD  H2   C4   C3   120.70  3.000
 YQD  H2   C4   C5   120.36  3.000
 YQD  C3   C4   C5   118.94  3.000
 YQD  C6   C5   C4   119.67  3.000
 YQD  C6   C5   N1   119.83  3.000
 YQD  C4   C5   N1   120.49  3.000
 YQD  C1   C6   C8   123.63  3.000
 YQD  C8   C6   C5   116.32  3.000
 YQD  C1   C6   C5   120.04  3.000
 YQD  O1   C7   N2   122.98  3.000
 YQD  N2   C7   N1   111.95  3.000
 YQD  O1   C7   N1   125.07  3.000
 YQD  N4   C8   N2   109.36  3.000
 YQD  N4   C8   C6   131.72  3.000
 YQD  N2   C8   C6   118.91  3.000
 YQD  H6   C13  C14  119.30  3.000
 YQD  H6   C13  C12  119.34  3.000
 YQD  C14  C13  C12  121.36  3.000
 YQD  H7   C15  C16  120.44  3.000
 YQD  H7   C15  C14  120.25  3.000
 YQD  C16  C15  C14  119.31  3.000
 YQD  H10  C17  H9   107.88  3.000
 YQD  H10  C17  H8   107.19  3.000
 YQD  H9   C17  H8   107.56  3.000
 YQD  H10  C17  C12  111.40  3.000
 YQD  H9   C17  C12  110.99  3.000
 YQD  H8   C17  C12  111.63  3.000
 YQD  H11  C1   C2   119.59  3.000
 YQD  H11  C1   C6   119.14  3.000
 YQD  C2   C1   C6   121.27  3.000
 YQD  C2   C11  C16  119.24  3.000
 YQD  C16  C11  C12  120.09  3.000
 YQD  C2   C11  C12  120.66  3.000
 YQD  C11  C12  C17  121.33  3.000
 YQD  C17  C12  C13  120.25  3.000
 YQD  C11  C12  C13  118.40  3.000
 YQD  N5   C14  C15  119.25  3.000
 YQD  N5   C14  C13  120.84  3.000
 YQD  C15  C14  C13  119.92  3.000
 YQD  H12  C16  C11  119.52  3.000
 YQD  H12  C16  C15  119.56  3.000
 YQD  C11  C16  C15  120.91  3.000
 YQD  H15  C18  H14  110.52  3.000
 YQD  H15  C18  H13  109.57  3.000
 YQD  H14  C18  H13  110.35  3.000
 YQD  H15  C18  S1   109.79  3.000
 YQD  H14  C18  S1   109.21  3.000
 YQD  H13  C18  S1   107.34  3.000
 YQD  C3   C2   C11  122.10  3.000
 YQD  C11  C2   C1   120.45  3.000
 YQD  C3   C2   C1   117.44  3.000
 YQD  CL1  C3   C2   119.23  3.000
 YQD  C2   C3   C4   122.63  3.000
 YQD  CL1  C3   C4   118.14  3.000
 YQD  N4   C9   C10  122.52  3.000
 YQD  C10  C9   N3   122.98  3.000
 YQD  N4   C9   N3   114.50  3.000
 YQD  C8   N2   C7   126.59  3.000
 YQD  C8   N2   N3   109.88  3.000
 YQD  C7   N2   N3   123.52  3.000
 YQD  C9   N4   C8   103.47  3.000
 YQD  H16  N5   S1   109.12  3.000
 YQD  H16  N5   C14  114.21  3.000
 YQD  S1   N5   C14  117.54  3.000
 YQD  O3   S1   O2   119.13  3.000
 YQD  O2   S1   N5   111.00  3.000
 YQD  O3   S1   N5   105.48  3.000
 YQD  O2   S1   C18  108.05  3.000
 YQD  O3   S1   C18  109.41  3.000
 YQD  N5   S1   C18  102.51  3.000
 YQD  H5   C10  H4   107.42  3.000
 YQD  H5   C10  H3   108.64  3.000
 YQD  H4   C10  H3   108.65  3.000
 YQD  H5   C10  C9   110.55  3.000
 YQD  H4   C10  C9   110.53  3.000
 YQD  H3   C10  C9   110.95  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
 YQD  CONST_01  C6   C8   N2   N3    180.00   0.0  0
 YQD  CONST_02  N4   C8   N2   N3      0.00   0.0  0
 YQD  CONST_03  C8   N4   C9   N3      0.00   0.0  0
 YQD  CONST_04  C11  C2   C3   C4    180.00   0.0  0
 YQD  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 YQD  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 YQD  CONST_07  C8   C6   C5   C4    180.00   0.0  0
 YQD  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 YQD  CONST_09  N2   C7   N1   C5      0.00   0.0  0
 YQD  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 YQD  CONST_11  N2   C8   C6   C5      0.00   0.0  0
 YQD  CONST_12  N4   C8   C6   C5    180.00   0.0  0
 YQD  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 YQD  CONST_14  C3   C2   C1   C6      0.00   0.0  0
 YQD  CONST_15  C11  C2   C1   C6    180.00   0.0  0
 YQD  CONST_16  C9   N4   C8   C6    180.00   0.0  0
 YQD  CONST_17  C2   C1   C6   C8    180.00   0.0  0
 YQD  CONST_18  C9   N3   N2   C8      0.00   0.0  0
 YQD  CONST_19  C2   C11  C12  C13   180.00   0.0  0
 YQD  CONST_20  C16  C11  C12  C13     0.00   0.0  0
 YQD  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 YQD  CONST_22  C2   C11  C16  C15   180.00   0.0  0
 YQD  CONST_23  C12  C11  C16  C15     0.00   0.0  0
 YQD  CONST_24  C12  C13  C14  C15     0.00   0.0  0
 YQD  CONST_27  N2   C8   C6   C1    180.00   0.0  0
 YQD  CONST_28  N4   C8   C6   C1      0.00   0.0  0
 YQD  CONST_29  C14  C15  C16  C11     0.00   0.0  0
 YQD  CONST_30  C14  C13  C12  C11     0.00   0.0  0
 YQD  CONST_33  N2   C8   N4   C9      0.00   0.0  0
 YQD  CONST_34  N4   C9   N3   N2      0.00   0.0  0
 YQD  CONST_35  C8   N2   C7   N1      0.00   0.0  0
 YQD  CONST_36  N3   N2   C7   N1    180.00   0.0  0
 YQD  CONST_37  CL1  C3   C4   C5    180.00   0.0  0
 YQD  CONST_38  O1   C7   N1   C5    180.00   0.0  0
 YQD  CONST_39  C10  C9   N4   C8    180.00   0.0  0
 YQD  CONST_40  N2   N3   C9   C10   180.00   0.0  0
 YQD  CONST_41  C2   C11  C12  C17     0.00   0.0  0
 YQD  CONST_42  C16  C11  C12  C17   180.00   0.0  0
 YQD  CONST_43  C14  C13  C12  C17   180.00   0.0  0
 YQD  CONST_44  CL1  C3   C2   C1    180.00   0.0  0
 YQD  CONST_45  CL1  C3   C2   C11     0.00   0.0  0
 YQD  CONST_46  N5   C14  C13  C12   180.00   0.0  0
 YQD  CONST_47  N5   C14  C15  C16   180.00   0.0  0
 YQD  CONST_48  O1   C7   N2   N3      0.00   0.0  0
 YQD  CONST_49  O1   C7   N2   C8    180.00   0.0  0
 YQD  CONST_50  H2   C4   C5   N1      0.00   0.0  0
 YQD  CONST_51  H11  C1   C6   C5    180.00   0.0  0
 YQD  CONST_52  H2   C4   C5   C6    180.00   0.0  0
 YQD  CONST_53  H11  C1   C6   C8      0.00   0.0  0
 YQD  CONST_54  H7   C15  C14  C13   180.00   0.0  0
 YQD  CONST_55  H6   C13  C14  C15   180.00   0.0  0
 YQD  CONST_56  H11  C1   C2   C11     0.00   0.0  0
 YQD  CONST_57  H7   C15  C16  C11   180.00   0.0  0
 YQD  CONST_58  H6   C13  C12  C11   180.00   0.0  0
 YQD  CONST_59  H12  C16  C11  C12   180.00   0.0  0
 YQD  CONST_60  H12  C16  C15  C14   180.00   0.0  0
 YQD  CONST_61  H2   C4   C3   C2    180.00   0.0  0
 YQD  CONST_62  H12  C16  C11  C2      0.00   0.0  0
 YQD  CONST_63  H11  C1   C2   C3    180.00   0.0  0
 YQD  CONST_64  H1   N1   C7   N2    180.00   0.0  0
 YQD  CONST_69  H1   N1   C7   O1      0.00   0.0  0
 YQD  Var_01    H3   C10  C9   N3     -0.39  30.0  2
 YQD  Var_02    H4   C10  C9   N3    120.21  30.0  2
 YQD  Var_03    H5   C10  C9   N3   -120.99  30.0  2
 YQD  Var_04    H8   C17  C12  C13  -115.27  30.0  2
 YQD  Var_05    H9   C17  C12  C13     4.72  30.0  2
 YQD  Var_06    H10  C17  C12  C13   124.94  30.0  2
 YQD  Var_07    H8   C17  C12  C11    66.26  30.0  2
 YQD  Var_08    H9   C17  C12  C11  -173.75  30.0  2
 YQD  Var_09    H10  C17  C12  C11   -53.53  30.0  2
 YQD  Var_10    H3   C10  C9   N4    179.55  30.0  2
 YQD  Var_11    H4   C10  C9   N4    -59.85  30.0  2
 YQD  Var_12    H5   C10  C9   N4     58.95  30.0  2
 YQD  Var_13    O3   S1   N5   C14   161.72  30.0  3
 YQD  Var_14    O2   S1   N5   C14    31.38  30.0  3
 YQD  Var_15    C18  S1   N5   C14   -83.78  30.0  3
 YQD  Var_16    H16  N5   S1   C18   144.14  30.0  2
 YQD  Var_17    H13  C18  S1   N5   -178.54  30.0  3
 YQD  Var_18    H14  C18  S1   N5    -58.90  30.0  3
 YQD  Var_19    H15  C18  S1   N5     62.43  30.0  3
 YQD  Var_20    H16  N5   S1   O2   -100.71  30.0  2
 YQD  Var_21    H13  C18  S1   O2     64.18  30.0  3
 YQD  Var_22    H14  C18  S1   O2   -176.18  30.0  3
 YQD  Var_23    H15  C18  S1   O2    -54.85  30.0  3
 YQD  Var_24    H16  N5   S1   O3     29.64  30.0  2
 YQD  Var_25    H13  C18  S1   O3    -66.94  30.0  3
 YQD  Var_26    H14  C18  S1   O3     52.70  30.0  3
 YQD  Var_27    H15  C18  S1   O3    174.02  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
 YQD  plan-1  C13  0.020
 YQD  plan-1  C15  0.020
 YQD  plan-1  C17  0.020
 YQD  plan-1  C11  0.020
 YQD  plan-1  C12  0.020
 YQD  plan-1  C14  0.020
 YQD  plan-1  C16  0.020
 YQD  plan-1  C2   0.020
 YQD  plan-1  N5   0.020
 YQD  plan-1  H6   0.020
 YQD  plan-1  H7   0.020
 YQD  plan-1  H12  0.020
 YQD  plan-2  C14  0.020
 YQD  plan-2  N5   0.020
 YQD  plan-2  S1   0.020
 YQD  plan-2  H16  0.020
 YQD  plan-3  N1   0.020
 YQD  plan-3  N3   0.020
 YQD  plan-3  C4   0.020
 YQD  plan-3  C5   0.020
 YQD  plan-3  C6   0.020
 YQD  plan-3  C7   0.020
 YQD  plan-3  C8   0.020
 YQD  plan-3  C1   0.020
 YQD  plan-3  C11  0.020
 YQD  plan-3  C2   0.020
 YQD  plan-3  C3   0.020
 YQD  plan-3  C9   0.020
 YQD  plan-3  N2   0.020
 YQD  plan-3  N4   0.020
 YQD  plan-3  O1   0.020
 YQD  plan-3  CL1  0.020
 YQD  plan-3  H1   0.020
 YQD  plan-3  H2   0.020
 YQD  plan-3  H11  0.020
 YQD  plan-3  C10  0.020

