# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:03:24 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1
#
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
 ITE  ITE  2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  25  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ITE
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
 ITE  N1   N  N     0  -0.461  -2.6051  -1.7244  -0.0426
 ITE  N3   N  NH1   0  -0.673   4.3095  -0.2520   0.0555
 ITE  C4   C  CR56  0   0.368   0.9060   0.4671   0.0213
 ITE  C5   C  CR5   0   0.692   2.9765  -0.2830   0.0353
 ITE  C6   C  CH3   0  -0.546   5.0874   0.9609  -0.0071
 ITE  C7   C  CR56  0   0.198   0.9548  -0.9521   0.0083
 ITE  C8   C  CR16  0  -0.436  -0.2244  -1.6768  -0.0115
 ITE  C10  C  CR16  0   0.129  -3.7098  -1.0802  -0.0516
 ITE  C1   C  CR66  0   0.249  -1.4382  -0.9843  -0.0200
 ITE  C2   C  CR66  0  -0.142  -1.4568   0.4310  -0.0066
 ITE  C3   C  CR16  0  -0.351  -0.2667   1.1726   0.0148
 ITE  N2   N  NR15  0  -0.746   2.2261   0.8548   0.0395
 ITE  N4   N  N     0  -0.539   2.2484  -1.3846   0.0176
 ITE  C9   C  CR6   0   0.548  -2.7324   1.1253  -0.0160
 ITE  O1   O  O     0  -0.471  -2.8835   2.3374  -0.0055
 ITE  N5   N  NR16  0  -0.664  -3.8151   0.2741  -0.0388
 ITE  H6   H  HCH3  0   0.247   4.8878   1.6147   0.8439
 ITE  H6A  H  HCH3  0   0.272   6.1391   0.6938   0.0208
 ITE  H8   H  HCR6  0   0.254  -0.2231  -2.7589  -0.0232
 ITE  H10  H  HCR6  0   0.292  -4.6518  -1.6146  -0.0711
 ITE  H3   H  HCR6  0   0.272  -0.2889   2.2542   0.0246
 ITE  HN5  H  HNR6  0   0.427  -4.7387   0.6858  -0.0506
 ITE  HN2  H  HNR5  0   0.428   2.5664   1.8034   0.0427
 ITE  H81  H  HNH1  0   0.410   4.7794  -1.1389  -0.0058
 ITE  H9   H  HCH3  0   0.245   4.9059   1.5222  -0.9266

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
 ITE  N1   C10  double    1.279  0.020  1.279
 ITE  N3   C5   single    1.333  0.020  1.333
 ITE  C4   C3   aromatic  1.369  0.020  1.369
 ITE  C5   N4   aromatic  1.321  0.020  1.321
 ITE  C5   N2   aromatic  1.363  0.020  1.363
 ITE  C6   N3   single    1.442  0.020  1.442
 ITE  C6   H6   single    0.970  0.020  1.090
 ITE  C6   H6A  single    0.970  0.020  1.090
 ITE  C7   C4   aromatic  1.420  0.020  1.420
 ITE  C7   C8   aromatic  1.384  0.020  1.384
 ITE  C8   C1   aromatic  1.397  0.020  1.397
 ITE  C8   H8   single    0.930  0.020  1.080
 ITE  C10  N5   single    1.358  0.020  1.358
 ITE  C10  H10  single    0.930  0.020  1.080
 ITE  C1   N1   single    1.382  0.020  1.382
 ITE  C1   C2   aromatic  1.415  0.020  1.415
 ITE  C2   C9   single    1.452  0.020  1.452
 ITE  C3   C2   aromatic  1.402  0.020  1.402
 ITE  C3   H3   single    0.930  0.020  1.080
 ITE  N2   C4   aromatic  1.376  0.020  1.376
 ITE  N2   HN2  single    0.860  0.020  1.020
 ITE  N4   C7   aromatic  1.364  0.020  1.364
 ITE  C9   O1   double    1.222  0.020  1.222
 ITE  C9   N5   single    1.377  0.020  1.377
 ITE  N5   HN5  single    0.860  0.020  1.020
 ITE  N3   H81  single    0.860  0.020  1.020
 ITE  C6   H9   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
 ITE  C1   N1   C10  117.37  3.000
 ITE  H81  N3   C6   119.15  3.000
 ITE  H81  N3   C5   116.47  3.000
 ITE  C6   N3   C5   123.92  3.000
 ITE  N2   C4   C3   132.60  3.000
 ITE  N2   C4   C7   104.40  3.000
 ITE  C3   C4   C7   123.00  3.000
 ITE  N4   C5   N2   113.13  3.000
 ITE  N2   C5   N3   122.07  3.000
 ITE  N4   C5   N3   124.80  3.000
 ITE  H9   C6   H6A  108.01  3.000
 ITE  H9   C6   H6   108.55  3.000
 ITE  H6A  C6   H6   107.73  3.000
 ITE  H9   C6   N3   112.27  3.000
 ITE  H6A  C6   N3   108.33  3.000
 ITE  H6   C6   N3   111.79  3.000
 ITE  N4   C7   C8   129.94  3.000
 ITE  N4   C7   C4   110.45  3.000
 ITE  C8   C7   C4   119.61  3.000
 ITE  H8   C8   C1   119.77  3.000
 ITE  H8   C8   C7   121.51  3.000
 ITE  C1   C8   C7   118.72  3.000
 ITE  H10  C10  N5   115.12  3.000
 ITE  H10  C10  N1   120.19  3.000
 ITE  N5   C10  N1   124.69  3.000
 ITE  C2   C1   C8   120.46  3.000
 ITE  C2   C1   N1   121.64  3.000
 ITE  C8   C1   N1   117.91  3.000
 ITE  C9   C2   C3   119.51  3.000
 ITE  C3   C2   C1   121.18  3.000
 ITE  C9   C2   C1   119.31  3.000
 ITE  H3   C3   C2   120.76  3.000
 ITE  H3   C3   C4   122.20  3.000
 ITE  C2   C3   C4   117.04  3.000
 ITE  HN2  N2   C5   126.86  3.000
 ITE  HN2  N2   C4   126.10  3.000
 ITE  C5   N2   C4   107.04  3.000
 ITE  C7   N4   C5   104.98  3.000
 ITE  N5   C9   O1   121.07  3.000
 ITE  N5   C9   C2   113.27  3.000
 ITE  O1   C9   C2   125.66  3.000
 ITE  HN5  N5   C9   117.81  3.000
 ITE  HN5  N5   C10  118.46  3.000
 ITE  C9   N5   C10  123.73  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
 ITE  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 ITE  CONST_02  C1   C8   C7   C4     0.00   0.0  0
 ITE  CONST_03  C5   N4   C7   C4     0.00   0.0  0
 ITE  CONST_04  N4   C5   N2   C4     0.00   0.0  0
 ITE  CONST_05  C8   C7   N4   C5   180.00   0.0  0
 ITE  CONST_06  C3   C4   N2   C5   180.00   0.0  0
 ITE  CONST_07  C7   C4   N2   C5     0.00   0.0  0
 ITE  CONST_08  C2   C3   C4   C7     0.00   0.0  0
 ITE  CONST_09  C2   C1   C8   C7     0.00   0.0  0
 ITE  CONST_10  N2   C5   N4   C7     0.00   0.0  0
 ITE  CONST_11  C3   C4   C7   C8     0.00   0.0  0
 ITE  CONST_12  N2   C4   C7   C8   180.00   0.0  0
 ITE  CONST_13  C3   C2   C1   C8     0.00   0.0  0
 ITE  CONST_14  N4   C7   C8   C1   180.00   0.0  0
 ITE  CONST_15  N2   C4   C3   C2   180.00   0.0  0
 ITE  CONST_16  N4   C7   C4   C3   180.00   0.0  0
 ITE  CONST_17  N4   C7   C4   N2     0.00   0.0  0
 ITE  CONST_18  C9   N5   C10  N1     0.00   0.0  0
 ITE  CONST_19  C2   C9   N5   C10    0.00   0.0  0
 ITE  CONST_20  N5   C10  N1   C1     0.00   0.0  0
 ITE  CONST_21  C7   N4   C5   N3   180.00   0.0  0
 ITE  CONST_22  C4   N2   C5   N3   180.00   0.0  0
 ITE  CONST_23  O1   C9   N5   C10  180.00   0.0  0
 ITE  CONST_24  H8   C8   C1   N1     0.00   0.0  0
 ITE  CONST_25  H3   C3   C4   C7   180.00   0.0  0
 ITE  CONST_26  HN2  N2   C4   C7   180.00   0.0  0
 ITE  CONST_27  HN5  N5   C10  N1   180.00   0.0  0
 ITE  CONST_28  H10  C10  N1   C1   180.00   0.0  0
 ITE  CONST_29  N4   C5   N3   C6   180.00   0.0  0
 ITE  CONST_30  N2   C5   N3   C6     0.00   0.0  0
 ITE  CONST_31  H81  N3   C5   N2   180.00   0.0  0
 ITE  Var_01    H6   C6   N3   C5    61.80  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
 ITE  plan-1  N1   0.020
 ITE  plan-1  N3   0.020
 ITE  plan-1  C4   0.020
 ITE  plan-1  C5   0.020
 ITE  plan-1  C7   0.020
 ITE  plan-1  C8   0.020
 ITE  plan-1  C10  0.020
 ITE  plan-1  C1   0.020
 ITE  plan-1  C2   0.020
 ITE  plan-1  C3   0.020
 ITE  plan-1  N2   0.020
 ITE  plan-1  N4   0.020
 ITE  plan-1  C9   0.020
 ITE  plan-1  O1   0.020
 ITE  plan-1  N5   0.020
 ITE  plan-1  H8   0.020
 ITE  plan-1  H10  0.020
 ITE  plan-1  H3   0.020
 ITE  plan-1  HN5  0.020
 ITE  plan-1  HN2  0.020
 ITE  plan-2  N3   0.020
 ITE  plan-2  C5   0.020
 ITE  plan-2  C6   0.020
 ITE  plan-2  H81  0.020

