# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:44:15 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=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
 HRD  HRD  2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  30  18  .  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_HRD
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
 HRD  N1    N  N     0  -0.544   2.6441  -1.5059   0.0144
 HRD  N3    N  NR15  0  -0.748   2.9849   0.7074   0.0224
 HRD  C4    C  CR5   0   0.687   3.5403  -0.5352   0.0128
 HRD  C5    C  CH3   0  -0.545   5.8277   0.3481   0.0010
 HRD  C6    C  CR56  0   0.353   1.6152   0.5364   0.0239
 HRD  C7    C  CR16  0  -0.354   0.5670   1.4134   0.0257
 HRD  C8    C  CR66  0  -0.162  -0.7264   0.8662   0.0239
 HRD  C10   C  CR6   0   0.712  -3.2141  -0.2789   0.0139
 HRD  C1    C  CR66  0   0.276  -0.9413  -0.5336   0.0225
 HRD  C2    C  CR16  0  -0.455   0.1568  -1.4033   0.0215
 HRD  C3    C  CR56  0   0.199   1.4350  -0.8715   0.0205
 HRD  N2    N  NH1   0  -0.674   4.8615  -0.7221   0.0026
 HRD  C9    C  CR6   0   0.534  -1.8770   1.7465   0.0178
 HRD  O1    O  O     0  -0.477  -1.8403   2.9689   0.0179
 HRD  N4    N  NR16  0  -0.737  -3.0856   1.0875   0.0080
 HRD  N5    N  NH1   0  -0.670  -4.4673  -0.7565   0.0050
 HRD  C11   C  CH3   0  -0.507  -4.7497  -2.1695   0.0227
 HRD  N6    N  N     0  -0.537  -2.1991  -1.0820   0.0227
 HRD  H5    H  HCH3  0   0.245   5.7503   0.9711   0.8946
 HRD  H5A   H  HCH3  0   0.271   6.8212  -0.0890  -0.0156
 HRD  H7    H  HCR6  0   0.266   0.7104   2.4860   0.0271
 HRD  H2    H  HCR6  0   0.243  -0.0069  -2.4733   0.0197
 HRD  H11   H  HCH3  0   0.237  -4.3167  -2.6777  -0.8395
 HRD  H11A  H  HCH3  0   0.235  -4.3718  -2.6509   0.9262
 HRD  H9    H  HCH3  0   0.244   5.7287   0.9881  -0.8783
 HRD  H10   H  HNH1  0   0.408   5.1815  -1.6753  -0.0053
 HRD  H111  H  HNH1  0   0.408  -5.2404  -0.1151   0.0343
 HRD  H12   H  HCH3  0   0.252  -5.8279  -2.2968  -0.0096
 HRD  H13   H  HNR6  0   0.417  -3.9147   1.6670  -0.0064
 HRD  H121  H  HNR5  0   0.425   3.4747   1.5876   0.0088

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
 HRD  N1   C3    aromatic  1.365  0.020  1.365
 HRD  N3   C6    aromatic  1.380  0.020  1.380
 HRD  C4   N1    aromatic  1.321  0.020  1.321
 HRD  C4   N3    aromatic  1.361  0.020  1.361
 HRD  C5   N2    single    1.442  0.020  1.442
 HRD  C5   H5    single    0.970  0.020  1.090
 HRD  C5   H5A   single    0.970  0.020  1.090
 HRD  C5   H9    single    0.970  0.020  1.090
 HRD  C6   C7    aromatic  1.367  0.020  1.367
 HRD  C7   C8    aromatic  1.404  0.020  1.404
 HRD  C7   H7    single    0.930  0.020  1.080
 HRD  C8   C9    single    1.449  0.020  1.449
 HRD  C10  N4    single    1.372  0.020  1.372
 HRD  C10  N5    single    1.341  0.020  1.341
 HRD  C1   C8    aromatic  1.416  0.020  1.416
 HRD  C1   N6    single    1.372  0.020  1.372
 HRD  C2   C1    aromatic  1.401  0.020  1.401
 HRD  C2   H2    single    0.930  0.020  1.080
 HRD  C3   C6    aromatic  1.419  0.020  1.419
 HRD  C3   C2    aromatic  1.384  0.020  1.384
 HRD  N2   C4    single    1.334  0.020  1.334
 HRD  N2   H10   single    0.860  0.020  1.020
 HRD  C9   O1    double    1.223  0.020  1.223
 HRD  C9   N4    single    1.377  0.020  1.377
 HRD  N4   H13   single    0.860  0.020  1.020
 HRD  N5   H111  single    0.860  0.020  1.020
 HRD  C11  N5    single    1.441  0.020  1.441
 HRD  C11  H11   single    0.970  0.020  1.090
 HRD  C11  H11A  single    0.970  0.020  1.090
 HRD  C11  H12   single    0.970  0.020  1.090
 HRD  N6   C10   double    1.294  0.020  1.294
 HRD  N3   H121  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
 HRD  C3    N1   C4    105.03  3.000
 HRD  H121  N3   C6    126.21  3.000
 HRD  H121  N3   C4    126.81  3.000
 HRD  C6    N3   C4    106.96  3.000
 HRD  N2    C4   N3    122.14  3.000
 HRD  N2    C4   N1    124.66  3.000
 HRD  N3    C4   N1    113.20  3.000
 HRD  H9    C5   H5A   107.86  3.000
 HRD  H9    C5   H5    108.55  3.000
 HRD  H5A   C5   H5    107.88  3.000
 HRD  H9    C5   N2    112.03  3.000
 HRD  H5A   C5   N2    108.33  3.000
 HRD  H5    C5   N2    112.03  3.000
 HRD  C3    C6   C7    122.63  3.000
 HRD  C3    C6   N3    104.41  3.000
 HRD  C7    C6   N3    132.96  3.000
 HRD  H7    C7   C8    120.55  3.000
 HRD  H7    C7   C6    122.30  3.000
 HRD  C8    C7   C6    117.15  3.000
 HRD  C9    C8   C1    118.69  3.000
 HRD  C1    C8   C7    121.66  3.000
 HRD  C9    C8   C7    119.65  3.000
 HRD  N6    C10  N5    120.79  3.000
 HRD  N6    C10  N4    122.98  3.000
 HRD  N5    C10  N4    116.23  3.000
 HRD  N6    C1   C2    118.06  3.000
 HRD  C2    C1   C8    119.65  3.000
 HRD  N6    C1   C8    122.29  3.000
 HRD  H2    C2   C3    121.28  3.000
 HRD  C3    C2   C1    119.03  3.000
 HRD  H2    C2   C1    119.69  3.000
 HRD  C2    C3   C6    119.88  3.000
 HRD  C2    C3   N1    129.73  3.000
 HRD  C6    C3   N1    110.39  3.000
 HRD  H10   N2   C5    119.36  3.000
 HRD  H10   N2   C4    116.61  3.000
 HRD  C5    N2   C4    124.02  3.000
 HRD  N4    C9   O1    120.32  3.000
 HRD  N4    C9   C8    113.98  3.000
 HRD  O1    C9   C8    125.70  3.000
 HRD  H13   N4   C9    116.45  3.000
 HRD  H13   N4   C10   119.58  3.000
 HRD  C9    N4   C10   123.97  3.000
 HRD  H111  N5   C11   118.34  3.000
 HRD  C11   N5   C10   122.15  3.000
 HRD  H111  N5   C10   119.43  3.000
 HRD  H12   C11  H11A  108.46  3.000
 HRD  H12   C11  H11   108.42  3.000
 HRD  H11A  C11  H11   108.15  3.000
 HRD  H12   C11  N5    108.01  3.000
 HRD  H11A  C11  N5    112.02  3.000
 HRD  H11   C11  N5    111.68  3.000
 HRD  C1    N6   C10   118.09  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
 HRD  CONST_01  N3    C6   C3   N1     0.00   0.0  0
 HRD  CONST_02  C7    C6   C3   N1   180.00   0.0  0
 HRD  CONST_03  C1    C2   C3   N1   180.00   0.0  0
 HRD  CONST_04  C6    N3   C4   N1     0.00   0.0  0
 HRD  CONST_05  C8    C7   C6   N3   180.00   0.0  0
 HRD  CONST_06  C2    C3   C6   N3   180.00   0.0  0
 HRD  CONST_07  C3    N1   C4   N3     0.00   0.0  0
 HRD  CONST_08  C6    C3   N1   C4     0.00   0.0  0
 HRD  CONST_09  C2    C3   N1   C4   180.00   0.0  0
 HRD  CONST_10  C7    C6   N3   C4   180.00   0.0  0
 HRD  CONST_11  C3    C6   N3   C4     0.00   0.0  0
 HRD  CONST_12  C1    C8   C7   C6     0.00   0.0  0
 HRD  CONST_13  C1    C2   C3   C6     0.00   0.0  0
 HRD  CONST_14  C2    C3   C6   C7     0.00   0.0  0
 HRD  CONST_15  C2    C1   C8   C7     0.00   0.0  0
 HRD  CONST_16  C3    C6   C7   C8     0.00   0.0  0
 HRD  CONST_17  C3    C2   C1   C8     0.00   0.0  0
 HRD  CONST_18  C10   N4   C9   C8     0.00   0.0  0
 HRD  CONST_19  N4    C10  N6   C1     0.00   0.0  0
 HRD  CONST_20  N6    C10  N4   C9     0.00   0.0  0
 HRD  CONST_21  N2    C4   N3   C6   180.00   0.0  0
 HRD  CONST_22  N2    C4   N1   C3   180.00   0.0  0
 HRD  CONST_23  O1    C9   N4   C10  180.00   0.0  0
 HRD  CONST_24  N5    C10  N6   C1   180.00   0.0  0
 HRD  CONST_25  N5    C10  N4   C9   180.00   0.0  0
 HRD  CONST_26  H2    C2   C3   N1     0.00   0.0  0
 HRD  CONST_27  H121  N3   C4   N1   180.00   0.0  0
 HRD  CONST_28  H7    C7   C6   N3     0.00   0.0  0
 HRD  CONST_29  H13   N4   C9   C8   180.00   0.0  0
 HRD  CONST_30  C5    N2   C4   N1   180.00   0.0  0
 HRD  CONST_31  C5    N2   C4   N3     0.00   0.0  0
 HRD  CONST_32  C11   N5   C10  N4   180.00   0.0  0
 HRD  CONST_33  N6    C10  N5   C11    0.00   0.0  0
 HRD  CONST_34  H10   N2   C4   N1     0.00   0.0  0
 HRD  CONST_35  H111  N5   C10  N4     0.00   0.0  0
 HRD  Var_01    H5    C5   N2   C4    61.54  30.0  3
 HRD  Var_02    H11   C11  N5   C10  -59.75  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
 HRD  plan-1  N1    0.020
 HRD  plan-1  N3    0.020
 HRD  plan-1  C4    0.020
 HRD  plan-1  C6    0.020
 HRD  plan-1  C7    0.020
 HRD  plan-1  C8    0.020
 HRD  plan-1  C10   0.020
 HRD  plan-1  C1    0.020
 HRD  plan-1  C2    0.020
 HRD  plan-1  C3    0.020
 HRD  plan-1  N2    0.020
 HRD  plan-1  C9    0.020
 HRD  plan-1  O1    0.020
 HRD  plan-1  N4    0.020
 HRD  plan-1  N5    0.020
 HRD  plan-1  C11   0.020
 HRD  plan-1  N6    0.020
 HRD  plan-1  H7    0.020
 HRD  plan-1  H2    0.020
 HRD  plan-1  H111  0.020
 HRD  plan-1  H13   0.020
 HRD  plan-1  H121  0.020
 HRD  plan-2  C4    0.020
 HRD  plan-2  C5    0.020
 HRD  plan-2  N2    0.020
 HRD  plan-2  H10   0.020

