# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:56:55 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 6-amino-4-[2-(benzylamino)ethyl]-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(=Nc3c(CCNCc4ccccc4)c2n1)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
 AAQ  AAQ  6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  48  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AAQ
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
 AAQ  N1    N  NR15  0  -0.750  -3.6262   2.4592  -0.0918
 AAQ  C3    C  CR56  0   0.362  -3.2278   1.1381  -0.0821
 AAQ  C2    C  CR16  0  -0.372  -3.8732  -0.0279  -0.3839
 AAQ  C4    C  CR66  0  -0.157  -3.1278  -1.2098  -0.2599
 AAQ  C5    C  CR66  0   0.223  -1.7742  -1.2009   0.1588
 AAQ  C6    C  CR6   0  -0.078  -1.1327   0.0118   0.4727
 AAQ  C7    C  CH2   0  -0.508   0.3020   0.0591   0.9007
 AAQ  C8    C  CH2   0  -0.250   1.2533   0.1172  -0.2899
 AAQ  N2    N  NH1   0  -0.599   2.6334   0.1657   0.1537
 AAQ  C9    C  CH2   0  -0.302   3.5773   0.1814  -0.9430
 AAQ  C10   C  CR6   0   0.077   5.0071   0.1657  -0.4672
 AAQ  C11   C  CR16  0  -0.295   5.3859  -0.5724   0.6527
 AAQ  C12   C  CR16  0  -0.240   6.7117  -0.6068   1.0626
 AAQ  C13   C  CR16  0  -0.272   7.6823   0.0953   0.3581
 AAQ  C14   C  CR16  0  -0.241   7.3146   0.8350  -0.7575
 AAQ  C15   C  CR16  0  -0.310   5.9860   0.8710  -1.1618
 AAQ  C16   C  CR56  0   0.146  -1.8754   1.1777   0.3404
 AAQ  N3    N  N     0  -0.537  -1.4886   2.4689   0.5702
 AAQ  C17   C  CR5   0   0.690  -2.5542   3.2002   0.3019
 AAQ  N4    N  NH1   0  -0.676  -2.6079   4.5311   0.3965
 AAQ  C1    C  CH3   0  -0.543  -3.7799   5.3144   0.0944
 AAQ  N5    N  N     0  -0.513  -1.0478  -2.3605   0.2772
 AAQ  C18   C  CR6   0   0.638  -1.6211  -3.4792  -0.0147
 AAQ  N6    N  NH2   0  -0.836  -0.9319  -4.6423   0.0281
 AAQ  N7    N  NR16  0  -0.718  -2.9229  -3.5662  -0.4280
 AAQ  C19   C  CR6   0   0.542  -3.7546  -2.4778  -0.5733
 AAQ  O1    O  O     0  -0.477  -4.9106  -2.6301  -0.9412
 AAQ  HN1   H  HNR5  0   0.424  -4.5359   2.8027  -0.3543
 AAQ  H2    H  HCR6  0   0.264  -4.9052  -0.0548  -0.7070
 AAQ  H7    H  HCH2  0   0.233   0.4593   0.9403   1.5286
 AAQ  H7A   H  HCH2  0   0.234   0.5464  -0.8160   1.5038
 AAQ  H8    H  HCH2  0   0.223   1.1220  -0.7807  -0.9009
 AAQ  H8A   H  HCH2  0   0.194   0.9841   0.9712  -0.9310
 AAQ  HN2   H  HNH1  0   0.341   2.7690   0.9978   0.7171
 AAQ  H9    H  HCH2  0   0.239   3.3977  -0.7129  -1.5506
 AAQ  H9A   H  HCH2  0   0.210   3.4372   1.0345  -1.6253
 AAQ  H11   H  HCR6  0   0.245   4.6343  -1.1191   1.2078
 AAQ  H12   H  HCR6  0   0.251   6.9888  -1.1830   1.9365
 AAQ  H13   H  HCR6  0   0.252   8.7155   0.0691   0.6796
 AAQ  H14   H  HCR6  0   0.253   8.0597   1.3928  -1.3102
 AAQ  H15   H  HCR6  0   0.246   5.7063   1.4572  -2.0298
 AAQ  HN4   H  HNH1  0   0.407  -1.7697   4.9957   0.6999
 AAQ  H1    H  HCH3  0   0.270  -3.5425   6.3612   0.2570
 AAQ  H1A   H  HCH3  0   0.243  -4.0926   5.2002  -0.9459
 AAQ  H1B   H  HCH3  0   0.243  -4.6223   5.0578   0.7405
 AAQ  HN6   H  HNH2  0   0.401  -0.0544  -4.6135   0.5206
 AAQ  HN6A  H  HNH2  0   0.404  -1.4331  -5.5116   0.1112
 AAQ  HN7   H  HNR6  0   0.419  -3.3147  -4.4712  -0.6543

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
 AAQ  N1   C3    aromatic  1.380  0.020  1.380
 AAQ  N1   C17   aromatic  1.361  0.020  1.361
 AAQ  C3   C2    aromatic  1.366  0.020  1.366
 AAQ  C3   C16   aromatic  1.417  0.020  1.417
 AAQ  C2   C4    aromatic  1.403  0.020  1.403
 AAQ  C4   C5    aromatic  1.417  0.020  1.417
 AAQ  C4   C19   single    1.449  0.020  1.449
 AAQ  C5   C6    aromatic  1.407  0.020  1.407
 AAQ  C5   N5    single    1.373  0.020  1.373
 AAQ  C6   C7    single    1.498  0.020  1.498
 AAQ  C6   C16   aromatic  1.389  0.020  1.389
 AAQ  C7   C8    single    1.525  0.020  1.525
 AAQ  C8   N2    single    1.450  0.020  1.450
 AAQ  N2   C9    single    1.447  0.020  1.447
 AAQ  C9   C10   single    1.507  0.020  1.507
 AAQ  C10  C11   aromatic  1.394  0.020  1.394
 AAQ  C10  C15   aromatic  1.392  0.020  1.392
 AAQ  C11  C12   aromatic  1.388  0.020  1.388
 AAQ  C12  C13   aromatic  1.390  0.020  1.390
 AAQ  C13  C14   aromatic  1.388  0.020  1.388
 AAQ  C14  C15   aromatic  1.389  0.020  1.389
 AAQ  C16  N3    aromatic  1.367  0.020  1.367
 AAQ  N3   C17   aromatic  1.320  0.020  1.320
 AAQ  C17  N4    single    1.335  0.020  1.335
 AAQ  N4   C1    single    1.442  0.020  1.442
 AAQ  N5   C18   double    1.290  0.020  1.290
 AAQ  C18  N6    single    1.353  0.020  1.353
 AAQ  C18  N7    single    1.369  0.020  1.369
 AAQ  N7   C19   single    1.377  0.020  1.377
 AAQ  C19  O1    double    1.223  0.020  1.223
 AAQ  N1   HN1   single    0.860  0.020  1.020
 AAQ  C2   H2    single    0.930  0.020  1.080
 AAQ  C7   H7    single    0.970  0.020  1.090
 AAQ  C7   H7A   single    0.970  0.020  1.090
 AAQ  C8   H8    single    0.970  0.020  1.090
 AAQ  C8   H8A   single    0.970  0.020  1.090
 AAQ  N2   HN2   single    0.890  0.020  1.040
 AAQ  C9   H9    single    0.970  0.020  1.090
 AAQ  C9   H9A   single    0.970  0.020  1.090
 AAQ  C11  H11   single    0.930  0.020  1.080
 AAQ  C12  H12   single    0.930  0.020  1.080
 AAQ  C13  H13   single    0.930  0.020  1.080
 AAQ  C14  H14   single    0.930  0.020  1.080
 AAQ  C15  H15   single    0.930  0.020  1.080
 AAQ  N4   HN4   single    0.860  0.020  1.020
 AAQ  C1   H1    single    0.970  0.020  1.090
 AAQ  C1   H1A   single    0.970  0.020  1.090
 AAQ  C1   H1B   single    0.970  0.020  1.090
 AAQ  N6   HN6   single    0.890  0.020  1.040
 AAQ  N6   HN6A  single    0.890  0.020  1.040
 AAQ  N7   HN7   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
 AAQ  HN1   N1   C17  126.94  3.000
 AAQ  HN1   N1   C3   126.09  3.000
 AAQ  C17   N1   C3   106.96  3.000
 AAQ  C16   C3   C2   122.71  3.000
 AAQ  C16   C3   N1   104.52  3.000
 AAQ  C2    C3   N1   132.77  3.000
 AAQ  H2    C2   C4   120.82  3.000
 AAQ  H2    C2   C3   122.54  3.000
 AAQ  C4    C2   C3   116.64  3.000
 AAQ  C19   C4   C5   118.86  3.000
 AAQ  C19   C4   C2   119.24  3.000
 AAQ  C5    C4   C2   121.90  3.000
 AAQ  N5    C5   C6   117.86  3.000
 AAQ  N5    C5   C4   121.69  3.000
 AAQ  C6    C5   C4   120.45  3.000
 AAQ  C16   C6   C7   120.86  3.000
 AAQ  C16   C6   C5   117.29  3.000
 AAQ  C7    C6   C5   121.84  3.000
 AAQ  H7A   C7   H7   107.27  3.000
 AAQ  H7A   C7   C8   108.81  3.000
 AAQ  H7    C7   C8   109.14  3.000
 AAQ  H7A   C7   C6   110.32  3.000
 AAQ  H7    C7   C6   109.11  3.000
 AAQ  C8    C7   C6   112.06  3.000
 AAQ  H8A   C8   H8   106.38  3.000
 AAQ  H8A   C8   N2   112.63  3.000
 AAQ  H8    C8   N2   108.21  3.000
 AAQ  H8A   C8   C7   109.36  3.000
 AAQ  H8    C8   C7   109.27  3.000
 AAQ  N2    C8   C7   110.86  3.000
 AAQ  HN2   N2   C9   108.96  3.000
 AAQ  HN2   N2   C8   108.94  3.000
 AAQ  C9    N2   C8   112.90  3.000
 AAQ  H9A   C9   H9   105.54  3.000
 AAQ  H9A   C9   C10  108.93  3.000
 AAQ  H9    C9   C10  108.78  3.000
 AAQ  H9A   C9   N2   113.26  3.000
 AAQ  H9    C9   N2   107.72  3.000
 AAQ  C10   C9   N2   112.30  3.000
 AAQ  C15   C10  C11  118.57  3.000
 AAQ  C15   C10  C9   120.28  3.000
 AAQ  C11   C10  C9   121.14  3.000
 AAQ  H11   C11  C12  119.95  3.000
 AAQ  H11   C11  C10  119.39  3.000
 AAQ  C12   C11  C10  120.66  3.000
 AAQ  H12   C12  C13  119.95  3.000
 AAQ  H12   C12  C11  119.73  3.000
 AAQ  C13   C12  C11  120.32  3.000
 AAQ  H13   C13  C14  120.30  3.000
 AAQ  H13   C13  C12  120.26  3.000
 AAQ  C14   C13  C12  119.45  3.000
 AAQ  H14   C14  C15  119.75  3.000
 AAQ  H14   C14  C13  120.17  3.000
 AAQ  C15   C14  C13  120.07  3.000
 AAQ  H15   C15  C14  119.59  3.000
 AAQ  H15   C15  C10  119.48  3.000
 AAQ  C14   C15  C10  120.93  3.000
 AAQ  N3    C16  C6   128.72  3.000
 AAQ  N3    C16  C3   110.27  3.000
 AAQ  C6    C16  C3   121.01  3.000
 AAQ  C17   N3   C16  105.11  3.000
 AAQ  N4    C17  N3   124.77  3.000
 AAQ  N4    C17  N1   122.10  3.000
 AAQ  N3    C17  N1   113.13  3.000
 AAQ  HN4   N4   C1   119.34  3.000
 AAQ  HN4   N4   C17  116.65  3.000
 AAQ  C1    N4   C17  124.01  3.000
 AAQ  H1B   C1   H1A  108.54  3.000
 AAQ  H1B   C1   H1   107.85  3.000
 AAQ  H1A   C1   H1   107.83  3.000
 AAQ  H1B   C1   N4   112.05  3.000
 AAQ  H1A   C1   N4   112.06  3.000
 AAQ  H1    C1   N4   108.35  3.000
 AAQ  C18   N5   C5   118.52  3.000
 AAQ  N7    C18  N6   116.07  3.000
 AAQ  N7    C18  N5   123.10  3.000
 AAQ  N6    C18  N5   120.79  3.000
 AAQ  HN6A  N6   HN6  114.73  3.000
 AAQ  HN6A  N6   C18  119.43  3.000
 AAQ  HN6   N6   C18  115.79  3.000
 AAQ  HN7   N7   C19  116.70  3.000
 AAQ  HN7   N7   C18  119.53  3.000
 AAQ  C19   N7   C18  123.77  3.000
 AAQ  O1    C19  N7   120.28  3.000
 AAQ  O1    C19  C4   125.67  3.000
 AAQ  N7    C19  C4   114.05  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
 AAQ  CONST_01  C4   C2   C3   N1    180.00   0.0  0
 AAQ  CONST_02  C6   C16  C3   N1    180.00   0.0  0
 AAQ  CONST_03  N3   C16  C3   N1      0.00   0.0  0
 AAQ  CONST_04  C16  N3   C17  N1      0.00   0.0  0
 AAQ  CONST_05  N3   C17  N1   C3      0.00   0.0  0
 AAQ  CONST_06  C5   C4   C2   C3      0.00   0.0  0
 AAQ  CONST_07  C5   C6   C16  C3      0.00   0.0  0
 AAQ  CONST_08  C17  N3   C16  C3      0.00   0.0  0
 AAQ  CONST_09  C17  N1   C3   C2    180.00   0.0  0
 AAQ  CONST_10  C6   C16  C3   C2      0.00   0.0  0
 AAQ  CONST_11  N3   C16  C3   C2    180.00   0.0  0
 AAQ  CONST_12  C6   C5   C4   C2      0.00   0.0  0
 AAQ  CONST_13  C16  C3   C2   C4      0.00   0.0  0
 AAQ  CONST_14  C16  C6   C5   C4      0.00   0.0  0
 AAQ  CONST_15  N3   C16  C6   C5    180.00   0.0  0
 AAQ  CONST_16  C17  N3   C16  C6    180.00   0.0  0
 AAQ  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 AAQ  CONST_18  C13  C14  C15  C10     0.00   0.0  0
 AAQ  CONST_19  C14  C15  C10  C11     0.00   0.0  0
 AAQ  CONST_20  C14  C13  C12  C11     0.00   0.0  0
 AAQ  CONST_21  C15  C10  C11  C12     0.00   0.0  0
 AAQ  CONST_22  C15  C14  C13  C12     0.00   0.0  0
 AAQ  CONST_23  C17  N1   C3   C16     0.00   0.0  0
 AAQ  CONST_24  C18  N7   C19  C4      0.00   0.0  0
 AAQ  CONST_25  N7   C18  N5   C5      0.00   0.0  0
 AAQ  CONST_26  C19  N7   C18  N5      0.00   0.0  0
 AAQ  CONST_27  N4   C17  N1   C3    180.00   0.0  0
 AAQ  CONST_28  C7   C6   C16  C3    180.00   0.0  0
 AAQ  CONST_29  C7   C6   C5   C4    180.00   0.0  0
 AAQ  CONST_30  N5   C5   C6   C7      0.00   0.0  0
 AAQ  CONST_31  N3   C16  C6   C7      0.00   0.0  0
 AAQ  CONST_32  C12  C11  C10  C9    180.00   0.0  0
 AAQ  CONST_33  C14  C15  C10  C9    180.00   0.0  0
 AAQ  CONST_34  N4   C17  N3   C16   180.00   0.0  0
 AAQ  CONST_35  N6   C18  N5   C5    180.00   0.0  0
 AAQ  CONST_36  O1   C19  N7   C18   180.00   0.0  0
 AAQ  CONST_37  C19  N7   C18  N6    180.00   0.0  0
 AAQ  CONST_38  H2   C2   C3   N1      0.00   0.0  0
 AAQ  CONST_39  HN1  N1   C3   C2      0.00   0.0  0
 AAQ  CONST_40  H12  C12  C11  C10   180.00   0.0  0
 AAQ  CONST_41  H14  C14  C15  C10   180.00   0.0  0
 AAQ  CONST_42  H15  C15  C10  C11   180.00   0.0  0
 AAQ  CONST_43  H13  C13  C12  C11   180.00   0.0  0
 AAQ  CONST_44  H11  C11  C12  C13   180.00   0.0  0
 AAQ  CONST_45  HN7  N7   C19  C4    180.00   0.0  0
 AAQ  CONST_46  C1   N4   C17  N1      0.00   0.0  0
 AAQ  CONST_47  C1   N4   C17  N3    180.00   0.0  0
 AAQ  CONST_48  HN4  N4   C17  N1    180.00   0.0  0
 AAQ  Var_01    C8   C7   C6   C5     85.98  30.0  2
 AAQ  Var_02    C11  C10  C9   N2     36.85  30.0  2
 AAQ  Var_03    N2   C8   C7   C6    179.85  30.0  3
 AAQ  Var_04    C10  C9   N2   C8   -177.28  30.0  3
 AAQ  Var_05    H1   C1   N4   C17   179.97  30.0  3
 AAQ  Var_06    C9   N2   C8   C7    178.26  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
 AAQ  plan-1  C9    0.020
 AAQ  plan-1  C10   0.020
 AAQ  plan-1  C11   0.020
 AAQ  plan-1  C12   0.020
 AAQ  plan-1  C13   0.020
 AAQ  plan-1  C14   0.020
 AAQ  plan-1  C15   0.020
 AAQ  plan-1  H11   0.020
 AAQ  plan-1  H12   0.020
 AAQ  plan-1  H13   0.020
 AAQ  plan-1  H14   0.020
 AAQ  plan-1  H15   0.020
 AAQ  plan-2  N1    0.020
 AAQ  plan-2  C3    0.020
 AAQ  plan-2  C2    0.020
 AAQ  plan-2  C4    0.020
 AAQ  plan-2  C5    0.020
 AAQ  plan-2  C6    0.020
 AAQ  plan-2  C7    0.020
 AAQ  plan-2  C16   0.020
 AAQ  plan-2  N3    0.020
 AAQ  plan-2  C17   0.020
 AAQ  plan-2  N4    0.020
 AAQ  plan-2  N5    0.020
 AAQ  plan-2  C18   0.020
 AAQ  plan-2  N6    0.020
 AAQ  plan-2  N7    0.020
 AAQ  plan-2  C19   0.020
 AAQ  plan-2  O1    0.020
 AAQ  plan-2  HN1   0.020
 AAQ  plan-2  H2    0.020
 AAQ  plan-2  HN6   0.020
 AAQ  plan-2  HN6A  0.020
 AAQ  plan-2  HN7   0.020
 AAQ  plan-3  C17   0.020
 AAQ  plan-3  N4    0.020
 AAQ  plan-3  C1    0.020
 AAQ  plan-3  HN4   0.020

