# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:04:58 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 TQ4  TQ4  5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine  ligand  34  20  .  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_TQ4
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
 TQ4  C1    C  CR66  0   0.263  -1.2415  -0.0010  -2.4845
 TQ4  C2    C  CR66  0  -0.032  -0.0994  -0.2781  -1.6815
 TQ4  C3    C  CR6   0   0.464   1.1623  -0.0130  -2.3513
 TQ4  N4    N  N     0  -0.507   1.1993   0.3270  -3.6234
 TQ4  C5    C  CR6   0   0.522   0.0423   0.4826  -4.2872
 TQ4  N6    N  N     0  -0.530  -1.1651   0.3783  -3.7779
 TQ4  N7    N  NH2   0  -0.827   2.3510  -0.0943  -1.7444
 TQ4  C8    C  CR16  0  -0.334  -2.5303  -0.1208  -1.9237
 TQ4  C9    C  CR16  0  -0.235  -2.6895  -0.5388  -0.6311
 TQ4  C12   C  CR16  0  -0.234  -1.5791  -0.8741   0.1497
 TQ4  C13   C  CR6   0  -0.169  -0.3029  -0.7434  -0.3551
 TQ4  N14   N  NH2   0  -0.824   0.1562   0.7615  -5.6033
 TQ4  S20   S  S2    0   0.054   1.0433  -1.2868   0.6820
 TQ4  C22   C  CR6   0  -0.173   0.5548  -0.7054   2.2804
 TQ4  C23   C  CR16  0  -0.195   0.4160   0.6565   2.5380
 TQ4  C24   C  CR16  0  -0.283   0.0820   1.0844   3.8100
 TQ4  C25   C  CR6   0   0.099  -0.0990   0.1759   4.8562
 TQ4  C26   C  CR16  0  -0.296   0.0609  -1.1782   4.5843
 TQ4  C27   C  CR16  0  -0.226   0.3769  -1.6229   3.3059
 TQ4  C32   C  CH3   0  -0.723  -0.4730   0.6576   6.2261
 TQ4  HN71  H  HNH2  0   0.399   3.1582   0.1941  -2.2724
 TQ4  HN72  H  HNH2  0   0.414   2.4460  -0.1663  -0.7457
 TQ4  HC8   H  HCR6  0   0.255  -3.3828   0.1145  -2.5472
 TQ4  HC9   H  HCR6  0   0.266  -3.6812  -0.6395  -0.2096
 TQ4  H12   H  HCR6  0   0.271  -1.7311  -1.2445   1.1544
 TQ4  H141  H  HNH2  0   0.391   1.0481   1.0564  -5.9600
 TQ4  H142  H  HNH2  0   0.391  -0.6598   1.0745  -6.0998
 TQ4  H23   H  HCR6  0   0.269   0.5624   1.3785   1.7448
 TQ4  H24   H  HCR6  0   0.257  -0.0290   2.1458   3.9981
 TQ4  H26   H  HCR6  0   0.257  -0.0703  -1.9049   5.3765
 TQ4  H27   H  HCR6  0   0.270   0.4801  -2.6829   3.1129
 TQ4  H321  H  HCH3  0   0.252  -1.5065   1.0083   6.2457
 TQ4  H322  H  HCH3  0   0.247  -0.3785  -0.1326   6.9692
 TQ4  H323  H  HCH3  0   0.249   0.1537   1.4929   6.5394

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
 TQ4  C1   C2    aromatic  1.423  0.020  1.423
 TQ4  C1   N6    aromatic  1.350  0.020  1.350
 TQ4  C1   C8    aromatic  1.411  0.020  1.411
 TQ4  C2   C3    aromatic  1.453  0.020  1.453
 TQ4  C2   C13   aromatic  1.420  0.020  1.420
 TQ4  C3   N4    aromatic  1.317  0.020  1.317
 TQ4  C3   N7    single    1.337  0.020  1.337
 TQ4  N4   C5    aromatic  1.343  0.020  1.343
 TQ4  C5   N6    aromatic  1.315  0.020  1.315
 TQ4  C5   N14   single    1.350  0.020  1.350
 TQ4  N7   HN71  single    0.860  0.020  1.020
 TQ4  N7   HN72  single    0.860  0.020  1.020
 TQ4  C8   C9    aromatic  1.368  0.020  1.368
 TQ4  C8   HC8   single    0.930  0.020  1.080
 TQ4  C9   C12   aromatic  1.398  0.020  1.398
 TQ4  C9   HC9   single    0.930  0.020  1.080
 TQ4  C12  C13   aromatic  1.379  0.020  1.379
 TQ4  C12  H12   single    0.930  0.020  1.080
 TQ4  C13  S20   single    1.784  0.020  1.784
 TQ4  N14  H141  single    0.890  0.020  1.040
 TQ4  N14  H142  single    0.890  0.020  1.040
 TQ4  S20  C22   single    1.770  0.020  1.770
 TQ4  C22  C23   aromatic  1.393  0.020  1.393
 TQ4  C22  C27   aromatic  1.387  0.020  1.387
 TQ4  C23  C24   aromatic  1.383  0.020  1.383
 TQ4  C23  H23   single    0.930  0.020  1.080
 TQ4  C24  C25   aromatic  1.397  0.020  1.397
 TQ4  C24  H24   single    0.930  0.020  1.080
 TQ4  C25  C26   aromatic  1.390  0.020  1.390
 TQ4  C25  C32   single    1.500  0.020  1.500
 TQ4  C26  C27   aromatic  1.390  0.020  1.390
 TQ4  C26  H26   single    0.930  0.020  1.080
 TQ4  C27  H27   single    0.930  0.020  1.080
 TQ4  C32  H321  single    0.970  0.020  1.090
 TQ4  C32  H322  single    0.970  0.020  1.090
 TQ4  C32  H323  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
 TQ4  C8    C1   N6    117.16  3.000
 TQ4  C8    C1   C2    119.49  3.000
 TQ4  N6    C1   C2    123.35  3.000
 TQ4  C13   C2   C3    127.93  3.000
 TQ4  C13   C2   C1    118.40  3.000
 TQ4  C3    C2   C1    113.65  3.000
 TQ4  N7    C3   N4    115.41  3.000
 TQ4  N7    C3   C2    123.48  3.000
 TQ4  N4    C3   C2    121.11  3.000
 TQ4  C5    N4   C3    118.89  3.000
 TQ4  N14   C5   N6    118.13  3.000
 TQ4  N14   C5   N4    115.66  3.000
 TQ4  N6    C5   N4    126.20  3.000
 TQ4  C5    N6   C1    116.45  3.000
 TQ4  HN72  N7   HN71  117.75  3.000
 TQ4  HN72  N7   C3    122.61  3.000
 TQ4  HN71  N7   C3    117.21  3.000
 TQ4  HC8   C8   C9    121.28  3.000
 TQ4  HC8   C8   C1    118.18  3.000
 TQ4  C9    C8   C1    120.53  3.000
 TQ4  HC9   C9   C12   119.20  3.000
 TQ4  HC9   C9   C8    120.21  3.000
 TQ4  C12   C9   C8    120.57  3.000
 TQ4  H12   C12  C13   120.18  3.000
 TQ4  H12   C12  C9    119.29  3.000
 TQ4  C13   C12  C9    120.52  3.000
 TQ4  S20   C13  C12   117.18  3.000
 TQ4  S20   C13  C2    122.31  3.000
 TQ4  C12   C13  C2    120.37  3.000
 TQ4  H142  N14  H141  116.99  3.000
 TQ4  H142  N14  C5    118.51  3.000
 TQ4  H141  N14  C5    118.79  3.000
 TQ4  C22   S20  C13   102.51  3.000
 TQ4  C27   C22  C23   119.80  3.000
 TQ4  C27   C22  S20   119.06  3.000
 TQ4  C23   C22  S20   121.05  3.000
 TQ4  H23   C23  C24   120.01  3.000
 TQ4  H23   C23  C22   120.20  3.000
 TQ4  C24   C23  C22   119.78  3.000
 TQ4  H24   C24  C25   119.58  3.000
 TQ4  H24   C24  C23   119.17  3.000
 TQ4  C25   C24  C23   121.24  3.000
 TQ4  C32   C25  C26   121.35  3.000
 TQ4  C32   C25  C24   120.49  3.000
 TQ4  C26   C25  C24   118.16  3.000
 TQ4  H26   C26  C27   119.06  3.000
 TQ4  H26   C26  C25   119.77  3.000
 TQ4  C27   C26  C25   121.17  3.000
 TQ4  H27   C27  C26   119.93  3.000
 TQ4  H27   C27  C22   120.24  3.000
 TQ4  C26   C27  C22   119.83  3.000
 TQ4  H323  C32  H322  108.06  3.000
 TQ4  H323  C32  H321  107.03  3.000
 TQ4  H322  C32  H321  107.64  3.000
 TQ4  H323  C32  C25   111.43  3.000
 TQ4  H322  C32  C25   111.64  3.000
 TQ4  H321  C32  C25   110.84  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
 TQ4  CONST_01  N4    C3   C2   C1     0.00   0.0  0
 TQ4  CONST_02  C12   C13  C2   C1     0.00   0.0  0
 TQ4  CONST_03  N4    C5   N6   C1     0.00   0.0  0
 TQ4  CONST_04  C12   C9   C8   C1     0.00   0.0  0
 TQ4  CONST_05  C5    N6   C1   C2     0.00   0.0  0
 TQ4  CONST_06  C9    C8   C1   C2     0.00   0.0  0
 TQ4  CONST_07  C5    N4   C3   C2     0.00   0.0  0
 TQ4  CONST_08  C9    C12  C13  C2     0.00   0.0  0
 TQ4  CONST_09  N6    C1   C2   C3     0.00   0.0  0
 TQ4  CONST_10  C8    C1   C2   C3   180.00   0.0  0
 TQ4  CONST_11  C12   C13  C2   C3   180.00   0.0  0
 TQ4  CONST_12  N6    C5   N4   C3     0.00   0.0  0
 TQ4  CONST_13  C13   C2   C3   N4   180.00   0.0  0
 TQ4  CONST_14  C8    C1   N6   C5   180.00   0.0  0
 TQ4  CONST_15  C13   C2   C1   N6   180.00   0.0  0
 TQ4  CONST_16  C9    C8   C1   N6   180.00   0.0  0
 TQ4  CONST_17  C13   C2   C1   C8     0.00   0.0  0
 TQ4  CONST_18  C13   C12  C9   C8     0.00   0.0  0
 TQ4  CONST_19  C25   C24  C23  C22    0.00   0.0  0
 TQ4  CONST_20  C25   C26  C27  C22    0.00   0.0  0
 TQ4  CONST_21  C26   C27  C22  C23    0.00   0.0  0
 TQ4  CONST_22  C26   C25  C24  C23    0.00   0.0  0
 TQ4  CONST_23  C27   C22  C23  C24    0.00   0.0  0
 TQ4  CONST_24  C27   C26  C25  C24    0.00   0.0  0
 TQ4  CONST_25  N7    C3   C2   C1   180.00   0.0  0
 TQ4  CONST_26  S20   C13  C2   C1   180.00   0.0  0
 TQ4  CONST_27  N14   C5   N6   C1   180.00   0.0  0
 TQ4  CONST_28  S20   C13  C2   C3     0.00   0.0  0
 TQ4  CONST_29  N14   C5   N4   C3   180.00   0.0  0
 TQ4  CONST_30  N7    C3   N4   C5   180.00   0.0  0
 TQ4  CONST_31  C13   C2   C3   N7     0.00   0.0  0
 TQ4  CONST_32  S20   C13  C12  C9   180.00   0.0  0
 TQ4  CONST_33  C24   C23  C22  S20  180.00   0.0  0
 TQ4  CONST_34  C26   C27  C22  S20  180.00   0.0  0
 TQ4  CONST_35  C32   C25  C24  C23  180.00   0.0  0
 TQ4  CONST_36  C32   C25  C26  C27  180.00   0.0  0
 TQ4  CONST_37  HC9   C9   C8   C1   180.00   0.0  0
 TQ4  CONST_38  HC8   C8   C1   C2   180.00   0.0  0
 TQ4  CONST_39  H12   C12  C13  C2   180.00   0.0  0
 TQ4  CONST_40  H24   C24  C23  C22  180.00   0.0  0
 TQ4  CONST_41  H26   C26  C27  C22  180.00   0.0  0
 TQ4  CONST_42  H27   C27  C22  C23  180.00   0.0  0
 TQ4  CONST_43  H23   C23  C24  C25  180.00   0.0  0
 TQ4  CONST_44  HN71  N7   C3   C2   180.00   0.0  0
 TQ4  CONST_45  HN72  N7   C3   C2     0.00   0.0  0
 TQ4  CONST_46  H141  N14  C5   N4     0.00   0.0  0
 TQ4  CONST_47  H142  N14  C5   N4   180.00   0.0  0
 TQ4  Var_01    C23   C22  S20  C13  -63.19  30.0  2
 TQ4  Var_02    H321  C32  C25  C24   71.67  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
 TQ4  plan-1  S20   0.020
 TQ4  plan-1  C22   0.020
 TQ4  plan-1  C23   0.020
 TQ4  plan-1  C24   0.020
 TQ4  plan-1  C25   0.020
 TQ4  plan-1  C26   0.020
 TQ4  plan-1  C27   0.020
 TQ4  plan-1  C32   0.020
 TQ4  plan-1  H23   0.020
 TQ4  plan-1  H24   0.020
 TQ4  plan-1  H26   0.020
 TQ4  plan-1  H27   0.020
 TQ4  plan-2  C1    0.020
 TQ4  plan-2  C2    0.020
 TQ4  plan-2  C3    0.020
 TQ4  plan-2  N4    0.020
 TQ4  plan-2  C5    0.020
 TQ4  plan-2  N6    0.020
 TQ4  plan-2  N7    0.020
 TQ4  plan-2  C8    0.020
 TQ4  plan-2  C9    0.020
 TQ4  plan-2  C12   0.020
 TQ4  plan-2  C13   0.020
 TQ4  plan-2  N14   0.020
 TQ4  plan-2  S20   0.020
 TQ4  plan-2  HC8   0.020
 TQ4  plan-2  HC9   0.020
 TQ4  plan-2  H12   0.020
 TQ4  plan-3  C3    0.020
 TQ4  plan-3  N7    0.020
 TQ4  plan-3  HN71  0.020
 TQ4  plan-3  HN72  0.020
 TQ4  plan-4  C5    0.020
 TQ4  plan-4  N14   0.020
 TQ4  plan-4  H141  0.020
 TQ4  plan-4  H142  0.020

