# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:38:22 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
#
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
 TQ5  TQ5  5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine  ligand  43  23  .  2022-07-22  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_TQ5
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
 TQ5  C1    C  CR66  0   0.263  -1.2555   0.1684  -3.3767
 TQ5  C2    C  CR66  0  -0.034  -0.0800  -0.1099  -2.6244
 TQ5  C3    C  CR6   0   0.461   1.1487   0.0939  -3.3685
 TQ5  N4    N  N     0  -0.506   1.1288   0.3712  -4.6556
 TQ5  C5    C  CR6   0   0.521  -0.0572   0.5284  -5.2656
 TQ5  N6    N  N     0  -0.528  -1.2373   0.4844  -4.6892
 TQ5  N7    N  NH2   0  -0.826   2.3674   0.0104  -2.8174
 TQ5  C8    C  CR16  0  -0.337  -2.5147   0.1138  -2.7436
 TQ5  C9    C  CR16  0  -0.234  -2.6113  -0.2445  -1.4275
 TQ5  C12   C  CR16  0  -0.245  -1.4710  -0.5879  -0.6936
 TQ5  C13   C  CR6   0  -0.159  -0.2211  -0.5246  -1.2717
 TQ5  N14   N  NH2   0  -0.823  -0.0024   0.8135  -6.5859
 TQ5  S20   S  S2    0   0.060   1.1786  -1.0862  -0.3212
 TQ5  C22   C  CR6   0  -0.195   0.6971  -0.7407   1.3442
 TQ5  C23   C  CR16  0  -0.189   0.5825   0.5705   1.8004
 TQ5  C24   C  CR16  0  -0.302   0.2476   0.8115   3.1192
 TQ5  C25   C  CR6   0   0.201   0.0375  -0.2327   4.0284
 TQ5  C26   C  CR16  0  -0.332   0.1731  -1.5331   3.5533
 TQ5  C27   C  CR16  0  -0.209   0.4930  -1.7909   2.2244
 TQ5  C32   C  CT    0  -0.174  -0.3193   0.0868   5.4751
 TQ5  C33   C  CH3   0  -0.666  -0.5476  -1.1753   6.3077
 TQ5  C37   C  CH3   0  -0.633  -1.6038   0.9263   5.5047
 TQ5  C41   C  CH3   0  -0.632   0.8276   0.8814   6.1135
 TQ5  HN71  H  HNH2  0   0.399   3.1447   0.2818  -3.3976
 TQ5  HN72  H  HNH2  0   0.410   2.5076   0.0504  -1.8221
 TQ5  HC8   H  HCR6  0   0.255  -3.3934   0.3511  -3.3285
 TQ5  HC9   H  HCR6  0   0.265  -3.5799  -0.2937  -0.9469
 TQ5  H12   H  HCR6  0   0.271  -1.5847  -0.9120   0.3314
 TQ5  H141  H  HNH2  0   0.390   0.8556   0.6304  -7.0766
 TQ5  H142  H  HNH2  0   0.390  -0.8497   0.7374  -7.1213
 TQ5  H23   H  HCR6  0   0.271   0.7473   1.3992   1.1238
 TQ5  H24   H  HCR6  0   0.255   0.1578   1.8406   3.4440
 TQ5  H26   H  HCR6  0   0.259   0.0258  -2.3779   4.2115
 TQ5  H27   H  HCR6  0   0.270   0.5774  -2.8138   1.8807
 TQ5  H331  H  HCH3  0   0.240  -0.7940  -0.8976   7.3333
 TQ5  H332  H  HCH3  0   0.232  -1.3735  -1.7762   5.9227
 TQ5  H333  H  HCH3  0   0.231   0.3433  -1.8045   6.3462
 TQ5  H371  H  HCH3  0   0.231  -2.4349   0.3914   5.0423
 TQ5  H372  H  HCH3  0   0.230  -1.8824   1.1538   6.5355
 TQ5  H373  H  HCH3  0   0.229  -1.4869   1.8767   4.9822
 TQ5  H411  H  HCH3  0   0.230   1.7465   0.2928   6.1380
 TQ5  H412  H  HCH3  0   0.230   1.0396   1.8072   5.5772
 TQ5  H413  H  HCH3  0   0.230   0.5736   1.1489   7.1411

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
 TQ5  C1   C2    aromatic  1.423  0.020  1.423
 TQ5  C1   N6    aromatic  1.350  0.020  1.350
 TQ5  C1   C8    aromatic  1.410  0.020  1.410
 TQ5  C2   C3    aromatic  1.451  0.020  1.451
 TQ5  C2   C13   aromatic  1.422  0.020  1.422
 TQ5  C3   N4    aromatic  1.317  0.020  1.317
 TQ5  C3   N7    single    1.340  0.020  1.340
 TQ5  N4   C5    aromatic  1.343  0.020  1.343
 TQ5  C5   N6    aromatic  1.314  0.020  1.314
 TQ5  C5   N14   single    1.352  0.020  1.352
 TQ5  N7   HN71  single    0.890  0.020  1.040
 TQ5  N7   HN72  single    0.890  0.020  1.040
 TQ5  C8   C9    aromatic  1.367  0.020  1.367
 TQ5  C8   HC8   single    0.930  0.020  1.080
 TQ5  C9   C12   aromatic  1.399  0.020  1.399
 TQ5  C9   HC9   single    0.930  0.020  1.080
 TQ5  C12  C13   aromatic  1.379  0.020  1.379
 TQ5  C12  H12   single    0.930  0.020  1.080
 TQ5  C13  S20   single    1.783  0.020  1.783
 TQ5  N14  H141  single    0.890  0.020  1.040
 TQ5  N14  H142  single    0.890  0.020  1.040
 TQ5  S20  C22   single    1.768  0.020  1.768
 TQ5  C22  C23   aromatic  1.393  0.020  1.393
 TQ5  C22  C27   aromatic  1.385  0.020  1.385
 TQ5  C23  C24   aromatic  1.382  0.020  1.382
 TQ5  C23  H23   single    0.930  0.020  1.080
 TQ5  C24  C25   aromatic  1.400  0.020  1.400
 TQ5  C24  H24   single    0.930  0.020  1.080
 TQ5  C25  C26   aromatic  1.391  0.020  1.391
 TQ5  C25  C32   single    1.524  0.020  1.524
 TQ5  C26  C27   aromatic  1.391  0.020  1.391
 TQ5  C26  H26   single    0.930  0.020  1.080
 TQ5  C27  H27   single    0.930  0.020  1.080
 TQ5  C32  C33   single    1.529  0.020  1.529
 TQ5  C32  C37   single    1.535  0.020  1.535
 TQ5  C32  C41   single    1.534  0.020  1.534
 TQ5  C33  H331  single    0.970  0.020  1.090
 TQ5  C33  H332  single    0.970  0.020  1.090
 TQ5  C33  H333  single    0.970  0.020  1.090
 TQ5  C37  H371  single    0.970  0.020  1.090
 TQ5  C37  H372  single    0.970  0.020  1.090
 TQ5  C37  H373  single    0.970  0.020  1.090
 TQ5  C41  H411  single    0.970  0.020  1.090
 TQ5  C41  H412  single    0.970  0.020  1.090
 TQ5  C41  H413  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
 TQ5  C8    C1   N6    117.23  3.000
 TQ5  C8    C1   C2    119.51  3.000
 TQ5  N6    C1   C2    123.27  3.000
 TQ5  C13   C2   C3    127.81  3.000
 TQ5  C13   C2   C1    118.55  3.000
 TQ5  C3    C2   C1    113.64  3.000
 TQ5  N7    C3   N4    115.39  3.000
 TQ5  N7    C3   C2    123.40  3.000
 TQ5  N4    C3   C2    121.21  3.000
 TQ5  C5    N4   C3    118.82  3.000
 TQ5  N14   C5   N6    118.16  3.000
 TQ5  N14   C5   N4    115.63  3.000
 TQ5  N6    C5   N4    126.15  3.000
 TQ5  C5    N6   C1    116.51  3.000
 TQ5  HN72  N7   HN71  116.85  3.000
 TQ5  HN72  N7   C3    122.09  3.000
 TQ5  HN71  N7   C3    116.62  3.000
 TQ5  HC8   C8   C9    121.36  3.000
 TQ5  HC8   C8   C1    118.28  3.000
 TQ5  C9    C8   C1    120.35  3.000
 TQ5  HC9   C9   C12   119.03  3.000
 TQ5  HC9   C9   C8    120.17  3.000
 TQ5  C12   C9   C8    120.78  3.000
 TQ5  H12   C12  C13   120.45  3.000
 TQ5  H12   C12  C9    119.04  3.000
 TQ5  C13   C12  C9    120.51  3.000
 TQ5  S20   C13  C12   118.28  3.000
 TQ5  S20   C13  C2    121.41  3.000
 TQ5  C12   C13  C2    120.16  3.000
 TQ5  H142  N14  H141  116.47  3.000
 TQ5  H142  N14  C5    118.04  3.000
 TQ5  H141  N14  C5    118.23  3.000
 TQ5  C22   S20  C13   103.11  3.000
 TQ5  C27   C22  C23   119.56  3.000
 TQ5  C27   C22  S20   119.38  3.000
 TQ5  C23   C22  S20   121.00  3.000
 TQ5  H23   C23  C24   120.00  3.000
 TQ5  H23   C23  C22   120.22  3.000
 TQ5  C24   C23  C22   119.78  3.000
 TQ5  H24   C24  C25   120.09  3.000
 TQ5  H24   C24  C23   118.17  3.000
 TQ5  C25   C24  C23   121.73  3.000
 TQ5  C32   C25  C26   122.89  3.000
 TQ5  C32   C25  C24   119.68  3.000
 TQ5  C26   C25  C24   117.43  3.000
 TQ5  H26   C26  C27   117.91  3.000
 TQ5  H26   C26  C25   120.62  3.000
 TQ5  C27   C26  C25   121.47  3.000
 TQ5  H27   C27  C26   119.77  3.000
 TQ5  H27   C27  C22   120.21  3.000
 TQ5  C26   C27  C22   120.02  3.000
 TQ5  C41   C32  C37   109.53  3.000
 TQ5  C41   C32  C33   108.21  3.000
 TQ5  C37   C32  C33   108.42  3.000
 TQ5  C41   C32  C25   109.18  3.000
 TQ5  C37   C32  C25   109.21  3.000
 TQ5  C33   C32  C25   112.26  3.000
 TQ5  H333  C33  H332  108.22  3.000
 TQ5  H333  C33  H331  107.33  3.000
 TQ5  H332  C33  H331  107.51  3.000
 TQ5  H333  C33  C32   111.91  3.000
 TQ5  H332  C33  C32   112.05  3.000
 TQ5  H331  C33  C32   109.61  3.000
 TQ5  H373  C37  H372  107.34  3.000
 TQ5  H373  C37  H371  107.80  3.000
 TQ5  H372  C37  H371  107.94  3.000
 TQ5  H373  C37  C32   112.18  3.000
 TQ5  H372  C37  C32   110.23  3.000
 TQ5  H371  C37  C32   111.17  3.000
 TQ5  H413  C41  H412  107.46  3.000
 TQ5  H413  C41  H411  107.87  3.000
 TQ5  H412  C41  H411  107.77  3.000
 TQ5  H413  C41  C32   110.15  3.000
 TQ5  H412  C41  C32   112.35  3.000
 TQ5  H411  C41  C32   111.06  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
 TQ5  CONST_01  N4    C3   C2   C1     0.00   0.0  0
 TQ5  CONST_02  C12   C13  C2   C1     0.00   0.0  0
 TQ5  CONST_03  N4    C5   N6   C1     0.00   0.0  0
 TQ5  CONST_04  C12   C9   C8   C1     0.00   0.0  0
 TQ5  CONST_05  C5    N6   C1   C2     0.00   0.0  0
 TQ5  CONST_06  C9    C8   C1   C2     0.00   0.0  0
 TQ5  CONST_07  C5    N4   C3   C2     0.00   0.0  0
 TQ5  CONST_08  C9    C12  C13  C2     0.00   0.0  0
 TQ5  CONST_09  N6    C1   C2   C3     0.00   0.0  0
 TQ5  CONST_10  C8    C1   C2   C3   180.00   0.0  0
 TQ5  CONST_11  C12   C13  C2   C3   180.00   0.0  0
 TQ5  CONST_12  N6    C5   N4   C3     0.00   0.0  0
 TQ5  CONST_13  C13   C2   C3   N4   180.00   0.0  0
 TQ5  CONST_14  C8    C1   N6   C5   180.00   0.0  0
 TQ5  CONST_15  C13   C2   C1   N6   180.00   0.0  0
 TQ5  CONST_16  C9    C8   C1   N6   180.00   0.0  0
 TQ5  CONST_17  C13   C2   C1   C8     0.00   0.0  0
 TQ5  CONST_18  C13   C12  C9   C8     0.00   0.0  0
 TQ5  CONST_19  C25   C24  C23  C22    0.00   0.0  0
 TQ5  CONST_20  C25   C26  C27  C22    0.00   0.0  0
 TQ5  CONST_21  C26   C27  C22  C23    0.00   0.0  0
 TQ5  CONST_22  C26   C25  C24  C23    0.00   0.0  0
 TQ5  CONST_23  C27   C22  C23  C24    0.00   0.0  0
 TQ5  CONST_24  C27   C26  C25  C24    0.00   0.0  0
 TQ5  CONST_25  N7    C3   C2   C1   180.00   0.0  0
 TQ5  CONST_26  S20   C13  C2   C1   180.00   0.0  0
 TQ5  CONST_27  N14   C5   N6   C1   180.00   0.0  0
 TQ5  CONST_28  S20   C13  C2   C3     0.00   0.0  0
 TQ5  CONST_29  N14   C5   N4   C3   180.00   0.0  0
 TQ5  CONST_30  N7    C3   N4   C5   180.00   0.0  0
 TQ5  CONST_31  C13   C2   C3   N7     0.00   0.0  0
 TQ5  CONST_32  S20   C13  C12  C9   180.00   0.0  0
 TQ5  CONST_33  C24   C23  C22  S20  180.00   0.0  0
 TQ5  CONST_34  C26   C27  C22  S20  180.00   0.0  0
 TQ5  CONST_35  C32   C25  C24  C23  180.00   0.0  0
 TQ5  CONST_36  C32   C25  C26  C27  180.00   0.0  0
 TQ5  CONST_37  HC9   C9   C8   C1   180.00   0.0  0
 TQ5  CONST_38  HC8   C8   C1   C2   180.00   0.0  0
 TQ5  CONST_39  H12   C12  C13  C2   180.00   0.0  0
 TQ5  CONST_40  H24   C24  C23  C22  180.00   0.0  0
 TQ5  CONST_41  H26   C26  C27  C22  180.00   0.0  0
 TQ5  CONST_42  H27   C27  C22  C23  180.00   0.0  0
 TQ5  CONST_43  H23   C23  C24  C25  180.00   0.0  0
 TQ5  CONST_44  HN71  N7   C3   C2   180.00   0.0  0
 TQ5  CONST_47  H142  N14  C5   N4   180.00   0.0  0
 TQ5  Var_01    C23   C22  S20  C13  -68.70  30.0  2
 TQ5  Var_02    C33   C32  C25  C24  178.45  30.0  2
 TQ5  Var_03    H331  C33  C32  C25  179.69  30.0  3
 TQ5  Var_04    H371  C37  C32  C25   59.60  30.0  3
 TQ5  Var_05    H411  C41  C32  C25  -62.51  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
 TQ5  plan-1  S20   0.020
 TQ5  plan-1  C22   0.020
 TQ5  plan-1  C23   0.020
 TQ5  plan-1  C24   0.020
 TQ5  plan-1  C25   0.020
 TQ5  plan-1  C26   0.020
 TQ5  plan-1  C27   0.020
 TQ5  plan-1  C32   0.020
 TQ5  plan-1  H23   0.020
 TQ5  plan-1  H24   0.020
 TQ5  plan-1  H26   0.020
 TQ5  plan-1  H27   0.020
 TQ5  plan-2  C1    0.020
 TQ5  plan-2  C2    0.020
 TQ5  plan-2  C3    0.020
 TQ5  plan-2  N4    0.020
 TQ5  plan-2  C5    0.020
 TQ5  plan-2  N6    0.020
 TQ5  plan-2  N7    0.020
 TQ5  plan-2  C8    0.020
 TQ5  plan-2  C9    0.020
 TQ5  plan-2  C12   0.020
 TQ5  plan-2  C13   0.020
 TQ5  plan-2  N14   0.020
 TQ5  plan-2  S20   0.020
 TQ5  plan-2  HC8   0.020
 TQ5  plan-2  HC9   0.020
 TQ5  plan-2  H12   0.020
 TQ5  plan-3  C3    0.020
 TQ5  plan-3  N7    0.020
 TQ5  plan-3  HN71  0.020
 TQ5  plan-3  HN72  0.020
 TQ5  plan-4  C5    0.020
 TQ5  plan-4  N14   0.020
 TQ5  plan-4  H141  0.020
 TQ5  plan-4  H142  0.020

