# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:56:31 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1
#
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
 AIQ  AIQ  2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]quinazolin-4(3H)-one  ligand  32  20  .  2022-07-24  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_AIQ
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
 AIQ  C1    C  CR16  0  -0.340  -2.2932  -0.3621  -0.8247
 AIQ  C2    C  CR6   0   0.020  -0.9919  -0.4505  -0.3784
 AIQ  C9    C  CH2   0  -0.611  -0.7089  -0.7711   1.0555
 AIQ  C3    C  CR66  0   0.229   0.0761  -0.2186  -1.2713
 AIQ  N3    N  N     0  -0.505   1.3614  -0.3088  -0.8105
 AIQ  C8    C  CR6   0   0.647   2.3183  -0.0895  -1.6507
 AIQ  N2    N  NH2   0  -0.836   3.6085  -0.1082  -1.2547
 AIQ  N1    N  NR16  0  -0.715   2.0954   0.2198  -2.9670
 AIQ  C7    C  CR6   0   0.548   0.8481   0.3222  -3.5370
 AIQ  O1    O  OC    0  -0.462   0.7225   0.5948  -4.7190
 AIQ  C4    C  CR66  0  -0.101  -0.2444   0.0833  -2.6024
 AIQ  C5    C  CR16  0  -0.375  -1.5668   0.1592  -3.0433
 AIQ  C6    C  CR6   0   0.312  -2.6131  -0.0594  -2.1619
 AIQ  N4    N  NH2   0  -0.865  -3.9340   0.0664  -2.5516
 AIQ  S1    S  S2    0   0.047  -0.4650   0.8111   1.9273
 AIQ  C10   C  CR5   0   0.305  -0.0149   0.2237   3.5103
 AIQ  N5    N  N     0  -0.448   0.0811  -1.0247   3.8857
 AIQ  N6    N  NR15  0  -0.605   0.2836   1.0719   4.5175
 AIQ  C11   C  CR15  0  -0.215   0.4620  -0.9794   5.2023
 AIQ  C12   C  CR15  0  -0.102   0.5928   0.3115   5.6145
 AIQ  H11   H  HCR6  0   0.265  -3.1005  -0.5345  -0.1204
 AIQ  H91   H  HCH2  0   0.295  -1.5411  -1.3008   1.5160
 AIQ  H92   H  HCH2  0   0.295   0.1948  -1.3670   1.1617
 AIQ  HN21  H  HNH2  0   0.404   3.7894  -0.5083  -0.3492
 AIQ  HN22  H  HNH2  0   0.406   4.3384  -0.2459  -1.9339
 AIQ  HN11  H  HNR6  0   0.423   2.8852   0.3948  -3.5754
 AIQ  H51   H  HCR6  0   0.263  -1.7681   0.3929  -4.0816
 AIQ  HN41  H  HNH2  0   0.378  -4.1007  -0.0659  -3.5367
 AIQ  HN42  H  HNH2  0   0.378  -4.5941  -0.4586  -2.0002
 AIQ  HN61  H  HNR5  0   0.421   0.2837   2.0791   4.4806
 AIQ  H111  H  HCR5  0   0.253   0.6201  -1.8794   5.7758
 AIQ  H121  H  HCR5  0   0.288   0.8697   0.7504   6.5573

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
 AIQ  C1   C2    aromatic  1.379  0.020  1.379
 AIQ  C1   C6    aromatic  1.408  0.020  1.408
 AIQ  C1   H11   single    0.930  0.020  1.080
 AIQ  C2   C9    single    1.496  0.020  1.496
 AIQ  C2   C3    aromatic  1.411  0.020  1.411
 AIQ  C9   S1    single    1.823  0.020  1.823
 AIQ  C9   H91   single    0.970  0.020  1.090
 AIQ  C9   H92   single    0.970  0.020  1.090
 AIQ  C3   N3    aromatic  1.368  0.020  1.368
 AIQ  C3   C4    aromatic  1.402  0.020  1.402
 AIQ  N3   C8    aromatic  1.292  0.020  1.292
 AIQ  C8   N2    single    1.350  0.020  1.350
 AIQ  C8   N1    aromatic  1.370  0.020  1.370
 AIQ  N2   HN21  single    0.890  0.020  1.040
 AIQ  N2   HN22  single    0.890  0.020  1.040
 AIQ  N1   C7    aromatic  1.375  0.020  1.375
 AIQ  N1   HN11  single    0.860  0.020  1.020
 AIQ  C7   O1    double    1.219  0.020  1.219
 AIQ  C7   C4    aromatic  1.457  0.020  1.457
 AIQ  C4   C5    aromatic  1.396  0.020  1.396
 AIQ  C5   C6    aromatic  1.385  0.020  1.385
 AIQ  C5   H51   single    0.930  0.020  1.080
 AIQ  C6   N4    single    1.383  0.020  1.383
 AIQ  N4   HN41  single    0.890  0.020  1.040
 AIQ  N4   HN42  single    0.890  0.020  1.040
 AIQ  S1   C10   single    1.747  0.020  1.747
 AIQ  C10  N5    aromatic  1.307  0.020  1.307
 AIQ  C10  N6    aromatic  1.350  0.020  1.350
 AIQ  N5   C11   aromatic  1.371  0.020  1.371
 AIQ  N6   C12   aromatic  1.370  0.020  1.370
 AIQ  N6   HN61  single    0.860  0.020  1.020
 AIQ  C11  C12   aromatic  1.361  0.020  1.361
 AIQ  C11  H111  single    0.930  0.020  1.080
 AIQ  C12  H121  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
 AIQ  H11   C1   C6    118.79  3.000
 AIQ  H11   C1   C2    118.81  3.000
 AIQ  C6    C1   C2    122.40  3.000
 AIQ  C3    C2   C9    119.90  3.000
 AIQ  C3    C2   C1    119.93  3.000
 AIQ  C9    C2   C1    120.17  3.000
 AIQ  H92   C9   H91   109.10  3.000
 AIQ  H92   C9   S1    108.52  3.000
 AIQ  H91   C9   S1    108.80  3.000
 AIQ  H92   C9   C2    111.60  3.000
 AIQ  H91   C9   C2    111.41  3.000
 AIQ  S1    C9   C2    107.31  3.000
 AIQ  C4    C3   N3    123.28  3.000
 AIQ  C4    C3   C2    117.59  3.000
 AIQ  N3    C3   C2    119.14  3.000
 AIQ  C8    N3   C3    117.74  3.000
 AIQ  N1    C8   N2    116.13  3.000
 AIQ  N1    C8   N3    122.85  3.000
 AIQ  N2    C8   N3    120.98  3.000
 AIQ  HN22  N2   HN21  114.99  3.000
 AIQ  HN22  N2   C8    119.81  3.000
 AIQ  HN21  N2   C8    116.18  3.000
 AIQ  HN11  N1   C7    116.47  3.000
 AIQ  HN11  N1   C8    119.30  3.000
 AIQ  C7    N1   C8    124.23  3.000
 AIQ  C4    C7   O1    125.52  3.000
 AIQ  C4    C7   N1    113.69  3.000
 AIQ  O1    C7   N1    120.78  3.000
 AIQ  C5    C4   C7    119.91  3.000
 AIQ  C5    C4   C3    121.88  3.000
 AIQ  C7    C4   C3    118.21  3.000
 AIQ  H51   C5   C6    120.24  3.000
 AIQ  H51   C5   C4    119.37  3.000
 AIQ  C6    C5   C4    120.39  3.000
 AIQ  N4    C6   C5    121.85  3.000
 AIQ  N4    C6   C1    120.28  3.000
 AIQ  C5    C6   C1    117.82  3.000
 AIQ  HN42  N4   HN41  110.98  3.000
 AIQ  HN42  N4   C6    115.09  3.000
 AIQ  HN41  N4   C6    114.93  3.000
 AIQ  C10   S1   C9    100.13  3.000
 AIQ  N6    C10  N5    111.68  3.000
 AIQ  N6    C10  S1    121.44  3.000
 AIQ  N5    C10  S1    126.88  3.000
 AIQ  C11   N5   C10   105.34  3.000
 AIQ  HN61  N6   C12   125.72  3.000
 AIQ  HN61  N6   C10   126.91  3.000
 AIQ  C12   N6   C10   107.37  3.000
 AIQ  H111  C11  C12   128.03  3.000
 AIQ  H111  C11  N5    121.56  3.000
 AIQ  C12   C11  N5    110.41  3.000
 AIQ  H121  C12  C11   132.58  3.000
 AIQ  H121  C12  N6    122.22  3.000
 AIQ  C11   C12  N6    105.20  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
 AIQ  CONST_01  N3    C3   C2   C1   180.00   0.0  0
 AIQ  CONST_02  C4    C3   C2   C1     0.00   0.0  0
 AIQ  CONST_03  C4    C5   C6   C1     0.00   0.0  0
 AIQ  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 AIQ  CONST_05  C8    N3   C3   C2   180.00   0.0  0
 AIQ  CONST_06  C7    C4   C3   C2   180.00   0.0  0
 AIQ  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 AIQ  CONST_08  C6    C1   C2   C3     0.00   0.0  0
 AIQ  CONST_09  N1    C8   N3   C3     0.00   0.0  0
 AIQ  CONST_10  N1    C7   C4   C3     0.00   0.0  0
 AIQ  CONST_11  C6    C5   C4   C3     0.00   0.0  0
 AIQ  CONST_12  C7    C4   C3   N3     0.00   0.0  0
 AIQ  CONST_13  C5    C4   C3   N3   180.00   0.0  0
 AIQ  CONST_14  C7    N1   C8   N3     0.00   0.0  0
 AIQ  CONST_15  C4    C3   N3   C8     0.00   0.0  0
 AIQ  CONST_16  C4    C7   N1   C8     0.00   0.0  0
 AIQ  CONST_17  C5    C4   C7   N1   180.00   0.0  0
 AIQ  CONST_18  C6    C5   C4   C7   180.00   0.0  0
 AIQ  CONST_19  C12   C11  N5   C10    0.00   0.0  0
 AIQ  CONST_20  C11   C12  N6   C10    0.00   0.0  0
 AIQ  CONST_21  C12   N6   C10  N5     0.00   0.0  0
 AIQ  CONST_22  N6    C12  C11  N5     0.00   0.0  0
 AIQ  CONST_23  C11   N5   C10  N6     0.00   0.0  0
 AIQ  CONST_24  N4    C6   C1   C2   180.00   0.0  0
 AIQ  CONST_25  C6    C1   C2   C9   180.00   0.0  0
 AIQ  CONST_26  N3    C3   C2   C9     0.00   0.0  0
 AIQ  CONST_27  C4    C3   C2   C9   180.00   0.0  0
 AIQ  CONST_28  N2    C8   N3   C3   180.00   0.0  0
 AIQ  CONST_29  O1    C7   C4   C3   180.00   0.0  0
 AIQ  CONST_30  O1    C7   N1   C8   180.00   0.0  0
 AIQ  CONST_31  C7    N1   C8   N2   180.00   0.0  0
 AIQ  CONST_32  C5    C4   C7   O1     0.00   0.0  0
 AIQ  CONST_33  N4    C6   C5   C4   180.00   0.0  0
 AIQ  CONST_34  C11   N5   C10  S1   180.00   0.0  0
 AIQ  CONST_35  C12   N6   C10  S1   180.00   0.0  0
 AIQ  CONST_36  H51   C5   C6   C1   180.00   0.0  0
 AIQ  CONST_37  H11   C1   C2   C3   180.00   0.0  0
 AIQ  CONST_38  HN11  N1   C8   N3   180.00   0.0  0
 AIQ  CONST_39  H111  C11  N5   C10  180.00   0.0  0
 AIQ  CONST_40  H121  C12  N6   C10  180.00   0.0  0
 AIQ  CONST_41  HN61  N6   C10  N5   180.00   0.0  0
 AIQ  CONST_44  HN21  N2   C8   N3     0.00   0.0  0
 AIQ  Var_01    S1    C9   C2   C1   -95.27  30.0  2
 AIQ  Var_02    N5    C10  S1   C9    -0.69  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
 AIQ  plan-1  S1    0.020
 AIQ  plan-1  C10   0.020
 AIQ  plan-1  N5    0.020
 AIQ  plan-1  N6    0.020
 AIQ  plan-1  C11   0.020
 AIQ  plan-1  C12   0.020
 AIQ  plan-1  HN61  0.020
 AIQ  plan-1  H111  0.020
 AIQ  plan-1  H121  0.020
 AIQ  plan-2  C1    0.020
 AIQ  plan-2  C2    0.020
 AIQ  plan-2  C9    0.020
 AIQ  plan-2  C3    0.020
 AIQ  plan-2  N3    0.020
 AIQ  plan-2  C8    0.020
 AIQ  plan-2  N2    0.020
 AIQ  plan-2  N1    0.020
 AIQ  plan-2  C7    0.020
 AIQ  plan-2  O1    0.020
 AIQ  plan-2  C4    0.020
 AIQ  plan-2  C5    0.020
 AIQ  plan-2  C6    0.020
 AIQ  plan-2  N4    0.020
 AIQ  plan-2  H11   0.020
 AIQ  plan-2  HN11  0.020
 AIQ  plan-2  H51   0.020
 AIQ  plan-3  C8    0.020
 AIQ  plan-3  N2    0.020
 AIQ  plan-3  HN21  0.020
 AIQ  plan-3  HN22  0.020
 AIQ  plan-4  C6    0.020
 AIQ  plan-4  N4    0.020
 AIQ  plan-4  HN41  0.020
 AIQ  plan-4  HN42  0.020

