# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 16:05:26 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC1=Nc2cc3[nH]c(NC)nc3cc2C(=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
 62D  62D  6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  33  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_62D
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
 62D  N1    N  NR15  0  -0.746  -3.0131   1.1748  -0.1087
 62D  N3    N  N     0  -0.537  -3.3550  -1.0360  -0.0737
 62D  C4    C  CR5   0   0.671  -3.9192   0.1463  -0.1089
 62D  C5    C  CH3   0  -0.547  -5.8253   1.6784   0.0398
 62D  C6    C  CR56  0   0.172  -2.0022  -0.7818  -0.0535
 62D  C7    C  CR16  0  -0.398  -0.9273  -1.6412  -0.0129
 62D  C8    C  CR66  0  -0.142   0.3637  -1.0962   0.0047
 62D  C10   C  CR6   0   0.718   2.8601   0.0433   0.0384
 62D  C1    C  CR66  0   0.258   0.5903   0.3003  -0.0175
 62D  C2    C  CR16  0  -0.409  -0.5067   1.1736  -0.0598
 62D  C3    C  CR56  0   0.383  -1.7634   0.6152  -0.0755
 62D  N2    N  NH1   0  -0.675  -5.2410   0.3738  -0.1656
 62D  C9    C  CR6   0   0.537   1.5163  -1.9792   0.0484
 62D  O1    O  O     0  -0.472   1.4761  -3.2003   0.0711
 62D  N4    N  NR16  0  -0.738   2.7248  -1.3224   0.0606
 62D  N5    N  NH1   0  -0.677   4.1210   0.5107   0.0276
 62D  C11   C  CH2   0  -0.259   4.4156   1.9271   0.1047
 62D  N6    N  N     0  -0.536   1.8475   0.8477   0.0071
 62D  C12   C  CH3   0  -0.695   5.8920   2.1701  -0.1429
 62D  HN1   H  HNR5  0   0.425  -3.2203   2.1603  -0.1400
 62D  H5    H  HCH3  0   0.240  -5.5997   2.0954   1.0250
 62D  H5A   H  HCH3  0   0.245  -5.4915   2.3851  -0.7212
 62D  H5B   H  HCH3  0   0.269  -6.9035   1.5881  -0.0521
 62D  H7    H  HCR6  0   0.253  -1.0673  -2.7142   0.0050
 62D  H2    H  HCR6  0   0.260  -0.3463   2.2438  -0.0779
 62D  HN2   H  HNH1  0   0.403  -5.8216  -0.4314  -0.0007
 62D  HN4   H  HNR6  0   0.418   3.5525  -1.9040   0.0757
 62D  HN5   H  HNH1  0   0.401   4.8677  -0.1288   0.2488
 62D  H11   H  HCH2  0   0.238   3.8188   2.4485  -0.6438
 62D  H11A  H  HCH2  0   0.229   4.1243   2.3326   1.0790
 62D  H12   H  HCH3  0   0.232   6.5111   1.6750   0.6071
 62D  H12A  H  HCH3  0   0.234   6.1928   1.8103  -1.1269
 62D  H12B  H  HCH3  0   0.244   6.1056   3.2369  -0.0935

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
 62D  N1   C4    aromatic  1.371  0.020  1.371
 62D  N1   C3    aromatic  1.370  0.020  1.370
 62D  N3   C4    aromatic  1.310  0.020  1.310
 62D  N3   C6    aromatic  1.377  0.020  1.377
 62D  C4   N2    single    1.342  0.020  1.342
 62D  C5   N2    single    1.444  0.020  1.444
 62D  C6   C7    aromatic  1.377  0.020  1.377
 62D  C6   C3    aromatic  1.417  0.020  1.417
 62D  C7   C8    aromatic  1.401  0.020  1.401
 62D  C8   C1    aromatic  1.415  0.020  1.415
 62D  C8   C9    single    1.453  0.020  1.453
 62D  C10  N4    single    1.373  0.020  1.373
 62D  C10  N5    single    1.345  0.020  1.345
 62D  C10  N6    double    1.294  0.020  1.294
 62D  C1   C2    aromatic  1.403  0.020  1.403
 62D  C1   N6    single    1.371  0.020  1.371
 62D  C2   C3    aromatic  1.375  0.020  1.375
 62D  C9   O1    double    1.222  0.020  1.222
 62D  C9   N4    single    1.376  0.020  1.376
 62D  N5   C11   single    1.449  0.020  1.449
 62D  C11  C12   single    1.517  0.020  1.517
 62D  N1   HN1   single    0.860  0.020  1.020
 62D  C5   H5    single    0.970  0.020  1.090
 62D  C5   H5A   single    0.970  0.020  1.090
 62D  C5   H5B   single    0.970  0.020  1.090
 62D  C7   H7    single    0.930  0.020  1.080
 62D  C2   H2    single    0.930  0.020  1.080
 62D  N2   HN2   single    0.890  0.020  1.040
 62D  N4   HN4   single    0.860  0.020  1.020
 62D  N5   HN5   single    0.860  0.020  1.020
 62D  C11  H11   single    0.970  0.020  1.090
 62D  C11  H11A  single    0.970  0.020  1.090
 62D  C12  H12   single    0.970  0.020  1.090
 62D  C12  H12A  single    0.970  0.020  1.090
 62D  C12  H12B  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
 62D  HN1   N1   C3    126.02  3.000
 62D  HN1   N1   C4    126.73  3.000
 62D  C3    N1   C4    107.25  3.000
 62D  C6    N3   C4    104.89  3.000
 62D  N2    C4   N3    125.31  3.000
 62D  N2    C4   N1    121.58  3.000
 62D  N3    C4   N1    113.10  3.000
 62D  H5B   C5   H5A   107.38  3.000
 62D  H5B   C5   H5    108.24  3.000
 62D  H5A   C5   H5    108.56  3.000
 62D  H5B   C5   N2    108.33  3.000
 62D  H5A   C5   N2    111.23  3.000
 62D  H5    C5   N2    112.91  3.000
 62D  C3    C6   C7    118.96  3.000
 62D  C3    C6   N3    110.32  3.000
 62D  C7    C6   N3    130.72  3.000
 62D  H7    C7   C8    120.30  3.000
 62D  H7    C7   C6    121.22  3.000
 62D  C8    C7   C6    118.48  3.000
 62D  C9    C8   C1    118.25  3.000
 62D  C9    C8   C7    119.67  3.000
 62D  C1    C8   C7    122.08  3.000
 62D  N6    C10  N5    121.18  3.000
 62D  N6    C10  N4    122.81  3.000
 62D  N5    C10  N4    116.00  3.000
 62D  N6    C1   C2    117.97  3.000
 62D  N6    C1   C8    122.71  3.000
 62D  C2    C1   C8    119.32  3.000
 62D  H2    C2   C3    122.46  3.000
 62D  H2    C2   C1    120.01  3.000
 62D  C3    C2   C1    117.52  3.000
 62D  C2    C3   C6    123.64  3.000
 62D  C2    C3   N1    131.92  3.000
 62D  C6    C3   N1    104.44  3.000
 62D  HN2   N2   C5    117.78  3.000
 62D  HN2   N2   C4    115.19  3.000
 62D  C5    N2   C4    123.05  3.000
 62D  N4    C9   O1    120.39  3.000
 62D  N4    C9   C8    114.03  3.000
 62D  O1    C9   C8    125.59  3.000
 62D  HN4   N4   C9    116.39  3.000
 62D  HN4   N4   C10   119.44  3.000
 62D  C9    N4   C10   124.17  3.000
 62D  HN5   N5   C11   117.26  3.000
 62D  HN5   N5   C10   118.19  3.000
 62D  C11   N5   C10   122.01  3.000
 62D  H11A  C11  H11   106.76  3.000
 62D  H11A  C11  C12   110.18  3.000
 62D  H11   C11  C12   110.14  3.000
 62D  H11A  C11  N5    110.81  3.000
 62D  H11   C11  N5    108.65  3.000
 62D  C12   C11  N5    110.24  3.000
 62D  C1    N6   C10   118.03  3.000
 62D  H12B  C12  H12A  108.07  3.000
 62D  H12B  C12  H12   107.58  3.000
 62D  H12A  C12  H12   108.30  3.000
 62D  H12B  C12  C11   109.90  3.000
 62D  H12A  C12  C11   111.29  3.000
 62D  H12   C12  C11   111.56  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
 62D  CONST_01  C6   N3   C4   N1      0.00   0.0  0
 62D  CONST_02  N3   C6   C3   N1      0.00   0.0  0
 62D  CONST_03  C7   C6   C3   N1    180.00   0.0  0
 62D  CONST_04  C1   C2   C3   N1    180.00   0.0  0
 62D  CONST_05  C3   N1   C4   N3      0.00   0.0  0
 62D  CONST_06  C8   C7   C6   N3    180.00   0.0  0
 62D  CONST_07  C2   C3   C6   N3    180.00   0.0  0
 62D  CONST_08  C6   C3   N1   C4      0.00   0.0  0
 62D  CONST_09  C2   C3   N1   C4    180.00   0.0  0
 62D  CONST_10  C7   C6   N3   C4    180.00   0.0  0
 62D  CONST_11  C3   C6   N3   C4      0.00   0.0  0
 62D  CONST_12  C1   C8   C7   C6      0.00   0.0  0
 62D  CONST_13  C1   C2   C3   C6      0.00   0.0  0
 62D  CONST_14  C2   C3   C6   C7      0.00   0.0  0
 62D  CONST_15  C2   C1   C8   C7      0.00   0.0  0
 62D  CONST_16  C3   C6   C7   C8      0.00   0.0  0
 62D  CONST_17  C3   C2   C1   C8      0.00   0.0  0
 62D  CONST_18  C10  N4   C9   C8      0.00   0.0  0
 62D  CONST_19  N4   C10  N6   C1      0.00   0.0  0
 62D  CONST_20  N6   C10  N4   C9      0.00   0.0  0
 62D  CONST_21  N2   C4   N3   C6    180.00   0.0  0
 62D  CONST_22  N2   C4   N1   C3    180.00   0.0  0
 62D  CONST_23  O1   C9   N4   C10   180.00   0.0  0
 62D  CONST_24  N5   C10  N6   C1    180.00   0.0  0
 62D  CONST_25  N5   C10  N4   C9    180.00   0.0  0
 62D  CONST_26  H2   C2   C3   N1      0.00   0.0  0
 62D  CONST_27  HN1  N1   C4   N3    180.00   0.0  0
 62D  CONST_28  H7   C7   C6   N3      0.00   0.0  0
 62D  CONST_29  HN4  N4   C9   C8    180.00   0.0  0
 62D  CONST_30  C5   N2   C4   N1      0.00   0.0  0
 62D  CONST_31  C5   N2   C4   N3    180.00   0.0  0
 62D  CONST_32  C11  N5   C10  N4    180.00   0.0  0
 62D  CONST_33  N6   C10  N5   C11     0.00   0.0  0
 62D  CONST_34  HN2  N2   C4   N1    180.00   0.0  0
 62D  CONST_35  HN5  N5   C10  N4      0.00   0.0  0
 62D  Var_01    C12  C11  N5   C10  -171.27  30.0  3
 62D  Var_02    H5   C5   N2   C4    -59.75  30.0  3
 62D  Var_03    H12  C12  C11  N5    -61.32  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
 62D  plan-1  N1   0.020
 62D  plan-1  N3   0.020
 62D  plan-1  C4   0.020
 62D  plan-1  C6   0.020
 62D  plan-1  C7   0.020
 62D  plan-1  C8   0.020
 62D  plan-1  C10  0.020
 62D  plan-1  C1   0.020
 62D  plan-1  C2   0.020
 62D  plan-1  C3   0.020
 62D  plan-1  N2   0.020
 62D  plan-1  C9   0.020
 62D  plan-1  O1   0.020
 62D  plan-1  N4   0.020
 62D  plan-1  N5   0.020
 62D  plan-1  C11  0.020
 62D  plan-1  N6   0.020
 62D  plan-1  HN1  0.020
 62D  plan-1  H7   0.020
 62D  plan-1  H2   0.020
 62D  plan-1  HN4  0.020
 62D  plan-1  HN5  0.020
 62D  plan-2  C4   0.020
 62D  plan-2  C5   0.020
 62D  plan-2  N2   0.020
 62D  plan-2  HN2  0.020

