# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:48:18 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-(phenylsulfanyl)quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
#
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
 TQ3  TQ3  5-(phenylsulfanyl)quinazoline-2,4-diamine  ligand  31  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TQ3
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
 TQ3  C1    C  CR66  0   0.262  -1.3250   0.0201   2.0233
 TQ3  C2    C  CR66  0  -0.003  -0.3108   0.4853   1.1424
 TQ3  C3    C  CR6   0   0.463   1.0343   0.1075   1.5471
 TQ3  N4    N  N     0  -0.506   1.2412  -0.5996   2.6396
 TQ3  C5    C  CR6   0   0.522   0.1876  -0.9775   3.3805
 TQ3  N6    N  N     0  -0.529  -1.0746  -0.7041   3.1340
 TQ3  N7    N  NH2   0  -0.827   2.1274   0.4282   0.8524
 TQ3  C8    C  CR16  0  -0.322  -2.6778   0.3177   1.7439
 TQ3  C9    C  CR16  0  -0.239  -3.0233   1.0448   0.6399
 TQ3  C12   C  CR16  0  -0.222  -2.0325   1.5123  -0.2325
 TQ3  C13   C  CR6   0  -0.185  -0.7045   1.2354   0.0033
 TQ3  N14   N  NH2   0  -0.824   0.4751  -1.7360   4.4606
 TQ3  S20   S  S2    0  -0.001   0.4256   1.9290  -1.1958
 TQ3  C22   C  CR6   0  -0.100   0.3448   0.7260  -2.5020
 TQ3  C23   C  CR16  0  -0.256   0.1749   1.1887  -3.8023
 TQ3  C24   C  CR16  0  -0.244   0.1568   0.2867  -4.8587
 TQ3  C25   C  CR16  0  -0.257   0.2881  -1.0735  -4.6181
 TQ3  C26   C  CR16  0  -0.243   0.4517  -1.5313  -3.3159
 TQ3  C27   C  CR16  0  -0.222   0.4947  -0.6361  -2.2579
 TQ3  HN71  H  HNH2  0   0.399   3.0213   0.1666   1.2331
 TQ3  HN72  H  HNH2  0   0.424   2.1014   1.0357   0.0505
 TQ3  HC8   H  HCR6  0   0.260  -3.4293  -0.0463   2.4324
 TQ3  HC9   H  HCR6  0   0.269  -4.0619   1.2688   0.4353
 TQ3  H12   H  HCR6  0   0.274  -2.3111   2.0947  -1.1001
 TQ3  H141  H  HNH2  0   0.391   1.4249  -1.7646   4.7875
 TQ3  H142  H  HNH2  0   0.390  -0.2446  -1.8816   5.1471
 TQ3  H23   H  HCR6  0   0.269   0.0469   2.2471  -3.9902
 TQ3  H24   H  HCR6  0   0.264   0.0243   0.6509  -5.8690
 TQ3  H25   H  HCR6  0   0.263   0.2621  -1.7764  -5.4400
 TQ3  H26   H  HCR6  0   0.265   0.5568  -2.5908  -3.1220
 TQ3  H27   H  HCR6  0   0.267   0.6425  -1.0026  -1.2504

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
 TQ3  C1   C2    aromatic  1.422  0.020  1.422
 TQ3  C1   N6    aromatic  1.349  0.020  1.349
 TQ3  C1   C8    aromatic  1.413  0.020  1.413
 TQ3  C2   C3    aromatic  1.455  0.020  1.455
 TQ3  C2   C13   aromatic  1.420  0.020  1.420
 TQ3  C3   N4    aromatic  1.318  0.020  1.318
 TQ3  C3   N7    single    1.334  0.020  1.334
 TQ3  N4   C5    aromatic  1.342  0.020  1.342
 TQ3  C5   N6    aromatic  1.315  0.020  1.315
 TQ3  C5   N14   single    1.351  0.020  1.351
 TQ3  N7   HN71  single    0.860  0.020  1.020
 TQ3  N7   HN72  single    0.860  0.020  1.020
 TQ3  C8   C9    aromatic  1.366  0.020  1.366
 TQ3  C8   HC8   single    0.930  0.020  1.080
 TQ3  C9   C12   aromatic  1.400  0.020  1.400
 TQ3  C9   HC9   single    0.930  0.020  1.080
 TQ3  C12  C13   aromatic  1.377  0.020  1.377
 TQ3  C12  H12   single    0.930  0.020  1.080
 TQ3  C13  S20   single    1.788  0.020  1.788
 TQ3  N14  H141  single    0.890  0.020  1.040
 TQ3  N14  H142  single    0.890  0.020  1.040
 TQ3  S20  C22   single    1.778  0.020  1.778
 TQ3  C22  C23   aromatic  1.391  0.020  1.391
 TQ3  C22  C27   aromatic  1.392  0.020  1.392
 TQ3  C23  C24   aromatic  1.389  0.020  1.389
 TQ3  C23  H23   single    0.930  0.020  1.080
 TQ3  C24  C25   aromatic  1.388  0.020  1.388
 TQ3  C24  H24   single    0.930  0.020  1.080
 TQ3  C25  C26   aromatic  1.390  0.020  1.390
 TQ3  C25  H25   single    0.930  0.020  1.080
 TQ3  C26  C27   aromatic  1.387  0.020  1.387
 TQ3  C26  H26   single    0.930  0.020  1.080
 TQ3  C27  H27   single    0.930  0.020  1.080

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
 TQ3  C8    C1   N6    116.97  3.000
 TQ3  C8    C1   C2    119.44  3.000
 TQ3  N6    C1   C2    123.59  3.000
 TQ3  C13   C2   C3    128.09  3.000
 TQ3  C13   C2   C1    118.18  3.000
 TQ3  C3    C2   C1    113.72  3.000
 TQ3  N7    C3   N4    115.60  3.000
 TQ3  N7    C3   C2    123.39  3.000
 TQ3  N4    C3   C2    121.01  3.000
 TQ3  C5    N4   C3    119.05  3.000
 TQ3  N14   C5   N6    118.10  3.000
 TQ3  N14   C5   N4    115.62  3.000
 TQ3  N6    C5   N4    126.26  3.000
 TQ3  C5    N6   C1    116.37  3.000
 TQ3  HN72  N7   HN71  118.78  3.000
 TQ3  HN72  N7   C3    122.60  3.000
 TQ3  HN71  N7   C3    117.93  3.000
 TQ3  HC8   C8   C9    121.16  3.000
 TQ3  HC8   C8   C1    117.91  3.000
 TQ3  C9    C8   C1    120.93  3.000
 TQ3  HC9   C9   C12   119.49  3.000
 TQ3  HC9   C9   C8    120.38  3.000
 TQ3  C12   C9   C8    120.14  3.000
 TQ3  H12   C12  C13   119.62  3.000
 TQ3  H12   C12  C9    119.81  3.000
 TQ3  C13   C12  C9    120.56  3.000
 TQ3  S20   C13  C12   114.63  3.000
 TQ3  S20   C13  C2    124.61  3.000
 TQ3  C12   C13  C2    120.74  3.000
 TQ3  H142  N14  H141  116.77  3.000
 TQ3  H142  N14  C5    118.36  3.000
 TQ3  H141  N14  C5    118.51  3.000
 TQ3  C22   S20  C13   101.63  3.000
 TQ3  C27   C22  C23   120.19  3.000
 TQ3  C27   C22  S20   121.90  3.000
 TQ3  C23   C22  S20   117.87  3.000
 TQ3  H23   C23  C24   120.08  3.000
 TQ3  H23   C23  C22   120.14  3.000
 TQ3  C24   C23  C22   119.77  3.000
 TQ3  H24   C24  C25   120.23  3.000
 TQ3  H24   C24  C23   119.54  3.000
 TQ3  C25   C24  C23   120.23  3.000
 TQ3  H25   C25  C26   120.04  3.000
 TQ3  H25   C25  C24   120.19  3.000
 TQ3  C26   C25  C24   119.77  3.000
 TQ3  H26   C26  C27   119.49  3.000
 TQ3  H26   C26  C25   120.12  3.000
 TQ3  C27   C26  C25   120.39  3.000
 TQ3  H27   C27  C26   119.73  3.000
 TQ3  H27   C27  C22   120.63  3.000
 TQ3  C26   C27  C22   119.65  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
 TQ3  CONST_01  N4    C3   C2   C1     0.00   0.0  0
 TQ3  CONST_02  C12   C13  C2   C1     0.00   0.0  0
 TQ3  CONST_03  N4    C5   N6   C1     0.00   0.0  0
 TQ3  CONST_04  C12   C9   C8   C1     0.00   0.0  0
 TQ3  CONST_05  C5    N6   C1   C2     0.00   0.0  0
 TQ3  CONST_06  C9    C8   C1   C2     0.00   0.0  0
 TQ3  CONST_07  C5    N4   C3   C2     0.00   0.0  0
 TQ3  CONST_08  C9    C12  C13  C2     0.00   0.0  0
 TQ3  CONST_09  N6    C1   C2   C3     0.00   0.0  0
 TQ3  CONST_10  C8    C1   C2   C3   180.00   0.0  0
 TQ3  CONST_11  C12   C13  C2   C3   180.00   0.0  0
 TQ3  CONST_12  N6    C5   N4   C3     0.00   0.0  0
 TQ3  CONST_13  C13   C2   C3   N4   180.00   0.0  0
 TQ3  CONST_14  C8    C1   N6   C5   180.00   0.0  0
 TQ3  CONST_15  C13   C2   C1   N6   180.00   0.0  0
 TQ3  CONST_16  C9    C8   C1   N6   180.00   0.0  0
 TQ3  CONST_17  C13   C2   C1   C8     0.00   0.0  0
 TQ3  CONST_18  C13   C12  C9   C8     0.00   0.0  0
 TQ3  CONST_19  C25   C24  C23  C22    0.00   0.0  0
 TQ3  CONST_20  C25   C26  C27  C22    0.00   0.0  0
 TQ3  CONST_21  C26   C27  C22  C23    0.00   0.0  0
 TQ3  CONST_22  C26   C25  C24  C23    0.00   0.0  0
 TQ3  CONST_23  C27   C22  C23  C24    0.00   0.0  0
 TQ3  CONST_24  C27   C26  C25  C24    0.00   0.0  0
 TQ3  CONST_25  N7    C3   C2   C1   180.00   0.0  0
 TQ3  CONST_26  S20   C13  C2   C1   180.00   0.0  0
 TQ3  CONST_27  N14   C5   N6   C1   180.00   0.0  0
 TQ3  CONST_28  S20   C13  C2   C3     0.00   0.0  0
 TQ3  CONST_29  N14   C5   N4   C3   180.00   0.0  0
 TQ3  CONST_30  N7    C3   N4   C5   180.00   0.0  0
 TQ3  CONST_31  C13   C2   C3   N7     0.00   0.0  0
 TQ3  CONST_32  S20   C13  C12  C9   180.00   0.0  0
 TQ3  CONST_33  C24   C23  C22  S20  180.00   0.0  0
 TQ3  CONST_34  C26   C27  C22  S20  180.00   0.0  0
 TQ3  CONST_35  HC9   C9   C8   C1   180.00   0.0  0
 TQ3  CONST_36  HC8   C8   C1   C2   180.00   0.0  0
 TQ3  CONST_37  H12   C12  C13  C2   180.00   0.0  0
 TQ3  CONST_38  H24   C24  C23  C22  180.00   0.0  0
 TQ3  CONST_39  H26   C26  C27  C22  180.00   0.0  0
 TQ3  CONST_40  H27   C27  C22  C23  180.00   0.0  0
 TQ3  CONST_41  H25   C25  C24  C23  180.00   0.0  0
 TQ3  CONST_42  H23   C23  C24  C25  180.00   0.0  0
 TQ3  CONST_43  HN71  N7   C3   C2   180.00   0.0  0
 TQ3  CONST_44  HN72  N7   C3   C2     0.00   0.0  0
 TQ3  CONST_46  H142  N14  C5   N4   180.00   0.0  0
 TQ3  Var_01    C23   C22  S20  C13  132.48  30.0  2

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
 TQ3  plan-1  S20   0.020
 TQ3  plan-1  C22   0.020
 TQ3  plan-1  C23   0.020
 TQ3  plan-1  C24   0.020
 TQ3  plan-1  C25   0.020
 TQ3  plan-1  C26   0.020
 TQ3  plan-1  C27   0.020
 TQ3  plan-1  H23   0.020
 TQ3  plan-1  H24   0.020
 TQ3  plan-1  H25   0.020
 TQ3  plan-1  H26   0.020
 TQ3  plan-1  H27   0.020
 TQ3  plan-2  C1    0.020
 TQ3  plan-2  C2    0.020
 TQ3  plan-2  C3    0.020
 TQ3  plan-2  N4    0.020
 TQ3  plan-2  C5    0.020
 TQ3  plan-2  N6    0.020
 TQ3  plan-2  N7    0.020
 TQ3  plan-2  C8    0.020
 TQ3  plan-2  C9    0.020
 TQ3  plan-2  C12   0.020
 TQ3  plan-2  C13   0.020
 TQ3  plan-2  N14   0.020
 TQ3  plan-2  S20   0.020
 TQ3  plan-2  HC8   0.020
 TQ3  plan-2  HC9   0.020
 TQ3  plan-2  H12   0.020
 TQ3  plan-3  C3    0.020
 TQ3  plan-3  N7    0.020
 TQ3  plan-3  HN71  0.020
 TQ3  plan-3  HN72  0.020
 TQ3  plan-4  C5    0.020
 TQ3  plan-4  N14   0.020
 TQ3  plan-4  H141  0.020
 TQ3  plan-4  H142  0.020

