# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:19:40 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N
#
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
 S60  S60  6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  25  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S60
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
 S60  C2    C  CR6   0   0.642  -3.0670   0.8240  -0.0526
 S60  N11   N  NH2   0  -0.834  -4.2537   1.4617  -0.1307
 S60  N3    N  N     0  -0.525  -1.9577   1.4850  -0.0504
 S60  C4    C  CR66  0   0.277  -0.7813   0.7769  -0.0307
 S60  C10   C  CR16  0  -0.438   0.4202   1.4896  -0.0381
 S60  C9    C  CR56  0   0.170   1.6119   0.7841  -0.0146
 S60  N14   N  N     0  -0.485   2.9051   1.2445  -0.0164
 S60  C13   C  CR5   0   0.430   3.6566   0.1730   0.0128
 S60  C15   C  CH3   0  -0.752   5.1394   0.1659   0.0282
 S60  N12   N  NR15  0  -0.693   2.9350  -0.9751   0.0334
 S60  C8    C  CR56  0   0.353   1.6071  -0.6294   0.0161
 S60  C7    C  CR16  0  -0.345   0.4434  -1.3603   0.0240
 S60  C5    C  CR66  0  -0.149  -0.7537  -0.6419   0.0001
 S60  C6    C  CR6   0   0.552  -2.0179  -1.3621   0.0049
 S60  O16   O  O     0  -0.464  -2.1405  -2.5757   0.0296
 S60  N1    N  NR16  0  -0.720  -3.1240  -0.5458  -0.0248
 S60  HN11  H  HNH2  0   0.404  -4.2368   2.4554   0.0270
 S60  HN1A  H  HNH2  0   0.406  -5.0934   0.9949   0.1689
 S60  H10   H  HCR6  0   0.252   0.4052   2.5715  -0.0609
 S60  H15   H  HCH3  0   0.269   5.5162  -0.2735   0.9527
 S60  H15A  H  HCH3  0   0.267   5.5360  -0.4222  -0.7999
 S60  H15B  H  HCH3  0   0.266   5.5162   1.1818  -0.0529
 S60  HN12  H  HNR5  0   0.421   3.3117  -1.9096   0.0562
 S60  H7    H  HCR6  0   0.273   0.4405  -2.4420   0.0460
 S60  HN1   H  HNR6  0   0.422  -4.0259  -1.0046  -0.0425

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
 S60  C2   N11   single    1.350  0.020  1.350
 S60  C2   N3    double    1.291  0.020  1.291
 S60  C2   N1    single    1.371  0.020  1.371
 S60  N3   C4    single    1.373  0.020  1.373
 S60  C4   C10   aromatic  1.397  0.020  1.397
 S60  C4   C5    aromatic  1.419  0.020  1.419
 S60  C10  C9    aromatic  1.385  0.020  1.385
 S60  C9   N14   aromatic  1.373  0.020  1.373
 S60  C9   C8    aromatic  1.414  0.020  1.414
 S60  N14  C13   aromatic  1.309  0.020  1.309
 S60  C13  C15   single    1.483  0.020  1.483
 S60  C13  N12   aromatic  1.356  0.020  1.356
 S60  N12  C8    aromatic  1.372  0.020  1.372
 S60  C8   C7    aromatic  1.374  0.020  1.374
 S60  C7   C5    aromatic  1.396  0.020  1.396
 S60  C5   C6    single    1.455  0.020  1.455
 S60  C6   O16   double    1.220  0.020  1.220
 S60  C6   N1    single    1.375  0.020  1.375
 S60  N11  HN11  single    0.890  0.020  1.040
 S60  N11  HN1A  single    0.890  0.020  1.040
 S60  C10  H10   single    0.930  0.020  1.080
 S60  C15  H15   single    0.970  0.020  1.090
 S60  C15  H15A  single    0.970  0.020  1.090
 S60  C15  H15B  single    0.970  0.020  1.090
 S60  N12  HN12  single    0.860  0.020  1.020
 S60  C7   H7    single    0.930  0.020  1.080
 S60  N1   HN1   single    0.860  0.020  1.020

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
 S60  N1    C2   N3    123.17  3.000
 S60  N1    C2   N11   115.89  3.000
 S60  N3    C2   N11   120.90  3.000
 S60  HN1A  N11  HN11  115.18  3.000
 S60  HN1A  N11  C2    119.82  3.000
 S60  HN11  N11  C2    116.28  3.000
 S60  C4    N3   C2    118.16  3.000
 S60  C5    C4   C10   119.56  3.000
 S60  C5    C4   N3    122.17  3.000
 S60  C10   C4   N3    118.27  3.000
 S60  H10   C10  C9    121.43  3.000
 S60  H10   C10  C4    119.89  3.000
 S60  C9    C10  C4    118.68  3.000
 S60  C8    C9   N14   109.79  3.000
 S60  C8    C9   C10   120.45  3.000
 S60  N14   C9   C10   129.77  3.000
 S60  C13   N14  C9    105.44  3.000
 S60  N12   C13  C15   121.86  3.000
 S60  N12   C13  N14   112.82  3.000
 S60  C15   C13  N14   125.32  3.000
 S60  H15B  C15  H15A  108.75  3.000
 S60  H15B  C15  H15   108.67  3.000
 S60  H15A  C15  H15   107.51  3.000
 S60  H15B  C15  C13   109.97  3.000
 S60  H15A  C15  C13   111.00  3.000
 S60  H15   C15  C13   110.86  3.000
 S60  HN12  N12  C8    126.55  3.000
 S60  HN12  N12  C13   125.90  3.000
 S60  C8    N12  C13   107.55  3.000
 S60  C7    C8   N12   133.27  3.000
 S60  C7    C8   C9    122.32  3.000
 S60  N12   C8   C9    104.41  3.000
 S60  H7    C7   C5    120.82  3.000
 S60  H7    C7   C8    122.29  3.000
 S60  C5    C7   C8    116.89  3.000
 S60  C6    C5   C7    119.35  3.000
 S60  C6    C5   C4    118.55  3.000
 S60  C7    C5   C4    122.09  3.000
 S60  N1    C6   O16   120.67  3.000
 S60  N1    C6   C5    113.89  3.000
 S60  O16   C6   C5    125.43  3.000
 S60  HN1   N1   C6    116.62  3.000
 S60  HN1   N1   C2    119.31  3.000
 S60  C6    N1   C2    124.06  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
 S60  CONST_01  N14   C9   C10  C4   180.00   0.0  0
 S60  CONST_02  C8    C9   C10  C4     0.00   0.0  0
 S60  CONST_03  C8    C7   C5   C4     0.00   0.0  0
 S60  CONST_04  C7    C5   C4   C10    0.00   0.0  0
 S60  CONST_05  C13   N14  C9   C10  180.00   0.0  0
 S60  CONST_06  N12   C8   C9   C10  180.00   0.0  0
 S60  CONST_07  C7    C8   C9   C10    0.00   0.0  0
 S60  CONST_08  C5    C4   C10  C9     0.00   0.0  0
 S60  CONST_09  N12   C13  N14  C9     0.00   0.0  0
 S60  CONST_10  C13   N12  C8   C9     0.00   0.0  0
 S60  CONST_11  C5    C7   C8   C9     0.00   0.0  0
 S60  CONST_12  N12   C8   C9   N14    0.00   0.0  0
 S60  CONST_13  C7    C8   C9   N14  180.00   0.0  0
 S60  CONST_14  C8    N12  C13  N14    0.00   0.0  0
 S60  CONST_15  C8    C9   N14  C13    0.00   0.0  0
 S60  CONST_16  C7    C8   N12  C13  180.00   0.0  0
 S60  CONST_17  C5    C7   C8   N12  180.00   0.0  0
 S60  CONST_18  C5    C6   N1   C2     0.00   0.0  0
 S60  CONST_19  C6    N1   C2   N3     0.00   0.0  0
 S60  CONST_20  N1    C2   N3   C4     0.00   0.0  0
 S60  CONST_21  C15   C13  N14  C9   180.00   0.0  0
 S60  CONST_22  C8    N12  C13  C15  180.00   0.0  0
 S60  CONST_23  O16   C6   N1   C2   180.00   0.0  0
 S60  CONST_24  C4    N3   C2   N11  180.00   0.0  0
 S60  CONST_25  C6    N1   C2   N11  180.00   0.0  0
 S60  CONST_26  H10   C10  C4   N3     0.00   0.0  0
 S60  CONST_27  H7    C7   C5   C4   180.00   0.0  0
 S60  CONST_28  HN12  N12  C8   C9   180.00   0.0  0
 S60  CONST_29  HN1   N1   C2   N3   180.00   0.0  0
 S60  CONST_30  HN11  N11  C2   N3     0.00   0.0  0
 S60  Var_01    H15   C15  C13  N14  116.57  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
 S60  plan-1  C2    0.020
 S60  plan-1  N11   0.020
 S60  plan-1  N3    0.020
 S60  plan-1  C4    0.020
 S60  plan-1  C10   0.020
 S60  plan-1  C9    0.020
 S60  plan-1  N14   0.020
 S60  plan-1  C13   0.020
 S60  plan-1  C15   0.020
 S60  plan-1  N12   0.020
 S60  plan-1  C8    0.020
 S60  plan-1  C7    0.020
 S60  plan-1  C5    0.020
 S60  plan-1  C6    0.020
 S60  plan-1  O16   0.020
 S60  plan-1  N1    0.020
 S60  plan-1  HN11  0.020
 S60  plan-1  HN1A  0.020
 S60  plan-1  H10   0.020
 S60  plan-1  HN12  0.020
 S60  plan-1  H7    0.020
 S60  plan-1  HN1   0.020

