# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 15:36:23 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-amino-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2cc3[nH]cnc3cc2C(=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
 344  344  6-amino-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  22  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_344
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
 344  N4    N  N     0  -0.458  -3.2998  -1.0455   0.0026
 344  C9    C  CR15  0   0.107  -4.0036   0.0453   0.0008
 344  N5    N  NR15  0  -0.672  -3.2527   1.1794  -0.0059
 344  C1    C  CR56  0   0.375  -1.9426   0.7980  -0.0075
 344  C2    C  CR16  0  -0.401  -0.7627   1.5170  -0.0148
 344  C3    C  CR66  0   0.272   0.4314   0.7922  -0.0155
 344  N3    N  N     0  -0.528   1.6113   1.4896  -0.0202
 344  C8    C  CR6   0   0.650   2.7167   0.8184  -0.0273
 344  N2    N  NH2   0  -0.833   3.9047   1.4482  -0.0846
 344  N1    N  NR16  0  -0.721   2.7627  -0.5515  -0.0192
 344  C7    C  CR6   0   0.555   1.6497  -1.3592  -0.0088
 344  O1    O  OC    0  -0.462   1.7636  -2.5734  -0.0017
 344  C4    C  CR66  0  -0.142   0.3902  -0.6292  -0.0090
 344  C5    C  CR16  0  -0.361  -0.8109  -1.3348  -0.0028
 344  C6    C  CR56  0   0.136  -1.9891  -0.6155  -0.0027
 344  H9    H  HCR5  0   0.289  -5.0824   0.0925   0.0047
 344  HN5   H  HNR5  0   0.424  -3.6093   2.1220  -0.0034
 344  H2    H  HCR6  0   0.266  -0.7415   2.5986  -0.0187
 344  HN21  H  HNH2  0   0.407   3.9026   2.4418   0.0723
 344  HN22  H  HNH2  0   0.409   4.7519   0.9653   0.1626
 344  HN1   H  HNR6  0   0.423   3.6609  -1.0174  -0.0303
 344  H5    H  HCR6  0   0.265  -0.8151  -2.4170   0.0013

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
 344  N4  C9    aromatic  1.298  0.020  1.298
 344  N4  C6    aromatic  1.379  0.020  1.379
 344  C9  N5    aromatic  1.360  0.020  1.360
 344  C9  H9    single    0.930  0.020  1.080
 344  N5  C1    aromatic  1.364  0.020  1.364
 344  N5  HN5   single    0.860  0.020  1.020
 344  C1  C2    aromatic  1.382  0.020  1.382
 344  C1  C6    aromatic  1.414  0.020  1.414
 344  C2  C3    aromatic  1.397  0.020  1.397
 344  C2  H2    single    0.930  0.020  1.080
 344  C3  N3    aromatic  1.371  0.020  1.371
 344  C3  C4    aromatic  1.422  0.020  1.422
 344  N3  C8    aromatic  1.293  0.020  1.293
 344  C8  N2    single    1.346  0.020  1.346
 344  C8  N1    aromatic  1.371  0.020  1.371
 344  N2  HN21  single    0.890  0.020  1.040
 344  N2  HN22  single    0.890  0.020  1.040
 344  N1  C7    aromatic  1.375  0.020  1.375
 344  N1  HN1   single    0.860  0.020  1.020
 344  C7  O1    double    1.220  0.020  1.220
 344  C7  C4    aromatic  1.456  0.020  1.456
 344  C4  C5    aromatic  1.393  0.020  1.393
 344  C5  C6    aromatic  1.380  0.020  1.380
 344  C5  H5    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
 344  C6    N4  C9    104.66  3.000
 344  H9    C9  N5    121.00  3.000
 344  H9    C9  N4    125.33  3.000
 344  N5    C9  N4    113.66  3.000
 344  HN5   N5  C1    126.96  3.000
 344  HN5   N5  C9    125.77  3.000
 344  C1    N5  C9    107.27  3.000
 344  C6    C1  C2    123.24  3.000
 344  C6    C1  N5    104.35  3.000
 344  C2    C1  N5    132.41  3.000
 344  H2    C2  C3    120.13  3.000
 344  H2    C2  C1    122.48  3.000
 344  C3    C2  C1    117.39  3.000
 344  C4    C3  N3    122.25  3.000
 344  C4    C3  C2    119.60  3.000
 344  N3    C3  C2    118.16  3.000
 344  C8    N3  C3    118.15  3.000
 344  N1    C8  N2    116.00  3.000
 344  N1    C8  N3    123.19  3.000
 344  N2    C8  N3    120.78  3.000
 344  HN22  N2  HN21  115.95  3.000
 344  HN22  N2  C8    120.54  3.000
 344  HN21  N2  C8    116.99  3.000
 344  HN1   N1  C7    116.61  3.000
 344  HN1   N1  C8    119.33  3.000
 344  C7    N1  C8    124.05  3.000
 344  C4    C7  O1    125.45  3.000
 344  C4    C7  N1    113.93  3.000
 344  O1    C7  N1    120.61  3.000
 344  C5    C4  C7    119.47  3.000
 344  C5    C4  C3    122.09  3.000
 344  C7    C4  C3    118.43  3.000
 344  H5    C5  C6    121.18  3.000
 344  H5    C5  C4    120.65  3.000
 344  C6    C5  C4    118.16  3.000
 344  C5    C6  C1    119.52  3.000
 344  C5    C6  N4    130.43  3.000
 344  C1    C6  N4    110.05  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
 344  CONST_01  C1    N5  C9  N4    0.00  0.0  0
 344  CONST_02  N5    C1  C6  N4    0.00  0.0  0
 344  CONST_03  C2    C1  C6  N4  180.00  0.0  0
 344  CONST_04  C4    C5  C6  N4  180.00  0.0  0
 344  CONST_05  C1    C6  N4  C9    0.00  0.0  0
 344  CONST_06  C5    C6  N4  C9  180.00  0.0  0
 344  CONST_07  C2    C1  N5  C9  180.00  0.0  0
 344  CONST_08  C6    C1  N5  C9    0.00  0.0  0
 344  CONST_09  C6    N4  C9  N5    0.00  0.0  0
 344  CONST_10  C3    C2  C1  N5  180.00  0.0  0
 344  CONST_11  C5    C6  C1  N5  180.00  0.0  0
 344  CONST_12  N3    C3  C2  C1  180.00  0.0  0
 344  CONST_13  C4    C3  C2  C1    0.00  0.0  0
 344  CONST_14  C4    C5  C6  C1    0.00  0.0  0
 344  CONST_15  C5    C6  C1  C2    0.00  0.0  0
 344  CONST_16  C8    N3  C3  C2  180.00  0.0  0
 344  CONST_17  C7    C4  C3  C2  180.00  0.0  0
 344  CONST_18  C5    C4  C3  C2    0.00  0.0  0
 344  CONST_19  C6    C1  C2  C3    0.00  0.0  0
 344  CONST_20  N1    C8  N3  C3    0.00  0.0  0
 344  CONST_21  N1    C7  C4  C3    0.00  0.0  0
 344  CONST_22  C6    C5  C4  C3    0.00  0.0  0
 344  CONST_23  C7    C4  C3  N3    0.00  0.0  0
 344  CONST_24  C5    C4  C3  N3  180.00  0.0  0
 344  CONST_25  C7    N1  C8  N3    0.00  0.0  0
 344  CONST_26  C4    C3  N3  C8    0.00  0.0  0
 344  CONST_27  C4    C7  N1  C8    0.00  0.0  0
 344  CONST_28  C5    C4  C7  N1  180.00  0.0  0
 344  CONST_29  C6    C5  C4  C7  180.00  0.0  0
 344  CONST_30  N2    C8  N3  C3  180.00  0.0  0
 344  CONST_31  O1    C7  C4  C3  180.00  0.0  0
 344  CONST_32  O1    C7  N1  C8  180.00  0.0  0
 344  CONST_33  C7    N1  C8  N2  180.00  0.0  0
 344  CONST_34  C5    C4  C7  O1    0.00  0.0  0
 344  CONST_35  HN5   N5  C9  N4  180.00  0.0  0
 344  CONST_36  H5    C5  C6  N4    0.00  0.0  0
 344  CONST_37  H2    C2  C1  N5    0.00  0.0  0
 344  CONST_38  H9    C9  N5  C1  180.00  0.0  0
 344  CONST_39  HN1   N1  C8  N3  180.00  0.0  0
 344  CONST_40  HN21  N2  C8  N3    0.00  0.0  0

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
 344  plan-1  N4    0.020
 344  plan-1  C9    0.020
 344  plan-1  N5    0.020
 344  plan-1  C1    0.020
 344  plan-1  C2    0.020
 344  plan-1  C3    0.020
 344  plan-1  N3    0.020
 344  plan-1  C8    0.020
 344  plan-1  N2    0.020
 344  plan-1  N1    0.020
 344  plan-1  C7    0.020
 344  plan-1  O1    0.020
 344  plan-1  C4    0.020
 344  plan-1  C5    0.020
 344  plan-1  C6    0.020
 344  plan-1  H9    0.020
 344  plan-1  HN5   0.020
 344  plan-1  H2    0.020
 344  plan-1  HN1   0.020
 344  plan-1  H5    0.020
 344  plan-2  C8    0.020
 344  plan-2  N2    0.020
 344  plan-2  HN21  0.020
 344  plan-2  HN22  0.020

