# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:47:48 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 6-amino-4-(2-aminoethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2c(CCN)c3N=C(N)NC(=O)c3cc2n1
#
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
 2MQ  2MQ  6-amino-4-(2-aminoethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  35  20  .  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_2MQ
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
 2MQ  C2    C  CR6   0   0.546   2.5870  -1.8491  -0.2059
 2MQ  O19   O  O     0  -0.473   2.8076  -3.0312  -0.4231
 2MQ  N3    N  NR16  0  -0.718   3.6301  -0.9616  -0.0686
 2MQ  C4    C  CR6   0   0.638   3.4675   0.3739   0.1848
 2MQ  N20   N  NH2   0  -0.836   4.6013   1.1090   0.2481
 2MQ  N5    N  N     0  -0.513   2.3098   0.9293   0.3120
 2MQ  C6    C  CR66  0   0.206   1.1918   0.1454   0.1803
 2MQ  C10   C  CR6   0  -0.021  -0.0680   0.7660   0.3108
 2MQ  C16   C  CH2   0  -0.513  -0.2177   2.2387   0.5474
 2MQ  C17   C  CH2   0  -0.271  -0.3889   3.0138  -0.7584
 2MQ  N18   N  NH2   0  -0.800  -0.5811   4.4299  -0.4895
 2MQ  C9    C  CR56  0   0.345  -1.1627  -0.0595   0.1613
 2MQ  N11   N  NR15  0  -0.759  -2.5082   0.2142   0.2116
 2MQ  C12   C  CR5   0   0.677  -3.1718  -0.9663  -0.0019
 2MQ  N14   N  NH1   0  -0.680  -4.5085  -1.0225  -0.0216
 2MQ  C15   C  CH3   0  -0.545  -5.3659   0.1118   0.2155
 2MQ  N13   N  N     0  -0.538  -2.3646  -1.9825  -0.1889
 2MQ  C8    C  CR56  0   0.170  -1.0988  -1.4506  -0.0949
 2MQ  C7    C  CR16  0  -0.420   0.1346  -2.0494  -0.2110
 2MQ  C1    C  CR66  0  -0.136   1.2726  -1.2447  -0.0743
 2MQ  HN3   H  HNR6  0   0.420   4.5634  -1.3375  -0.1761
 2MQ  HN20  H  HNH2  0   0.404   5.4726   0.6557   0.4691
 2MQ  HN2A  H  HNH2  0   0.401   4.5016   2.0365   0.6266
 2MQ  H16   H  HCH2  0   0.229  -1.0784   2.4367   1.1934
 2MQ  H16A  H  HCH2  0   0.248   0.6595   2.6142   1.0765
 2MQ  H17   H  HCH2  0   0.204   0.4690   2.7965  -1.4095
 2MQ  H17A  H  HCH2  0   0.216  -1.2739   2.6430  -1.2822
 2MQ  HN18  H  HNH2  0   0.339   0.2849   4.8269  -0.1457
 2MQ  HN1A  H  HNH2  0   0.348  -0.7757   4.9154  -1.3558
 2MQ  HN11  H  HNR5  0   0.420  -2.9299   1.1071   0.4102
 2MQ  HN14  H  HNH1  0   0.406  -4.9190  -1.9321  -0.1426
 2MQ  H15   H  HCH3  0   0.242  -5.1968   0.9079  -0.5129
 2MQ  H15A  H  HCH3  0   0.271  -6.3972  -0.2124   0.1151
 2MQ  H15B  H  HCH3  0   0.242  -5.2412   0.5270   1.2186
 2MQ  H7    H  HCR6  0   0.251   0.2322  -3.1095  -0.4043

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
 2MQ  C2   O19   double    1.222  0.020  1.222
 2MQ  C2   N3    single    1.377  0.020  1.377
 2MQ  C2   C1    single    1.453  0.020  1.453
 2MQ  N3   C4    single    1.369  0.020  1.369
 2MQ  C4   N20   single    1.353  0.020  1.353
 2MQ  C4   N5    double    1.290  0.020  1.290
 2MQ  N5   C6    single    1.372  0.020  1.372
 2MQ  C6   C10   aromatic  1.410  0.020  1.410
 2MQ  C6   C1    aromatic  1.416  0.020  1.416
 2MQ  C10  C16   single    1.499  0.020  1.499
 2MQ  C10  C9    aromatic  1.379  0.020  1.379
 2MQ  C16  C17   single    1.528  0.020  1.528
 2MQ  C17  N18   single    1.454  0.020  1.454
 2MQ  C9   N11   aromatic  1.374  0.020  1.374
 2MQ  C9   C8    aromatic  1.416  0.020  1.416
 2MQ  N11  C12   aromatic  1.371  0.020  1.371
 2MQ  C12  N14   single    1.338  0.020  1.338
 2MQ  C12  N13   aromatic  1.311  0.020  1.311
 2MQ  N14  C15   single    1.442  0.020  1.442
 2MQ  N13  C8    aromatic  1.376  0.020  1.376
 2MQ  C8   C7    aromatic  1.376  0.020  1.376
 2MQ  C7   C1    aromatic  1.400  0.020  1.400
 2MQ  N3   HN3   single    0.860  0.020  1.020
 2MQ  N20  HN20  single    0.890  0.020  1.040
 2MQ  N20  HN2A  single    0.890  0.020  1.040
 2MQ  C16  H16   single    0.970  0.020  1.090
 2MQ  C16  H16A  single    0.970  0.020  1.090
 2MQ  C17  H17   single    0.970  0.020  1.090
 2MQ  C17  H17A  single    0.970  0.020  1.090
 2MQ  N18  HN18  single    0.890  0.020  1.040
 2MQ  N18  HN1A  single    0.890  0.020  1.040
 2MQ  N11  HN11  single    0.860  0.020  1.020
 2MQ  N14  HN14  single    0.860  0.020  1.020
 2MQ  C15  H15   single    0.970  0.020  1.090
 2MQ  C15  H15A  single    0.970  0.020  1.090
 2MQ  C15  H15B  single    0.970  0.020  1.090
 2MQ  C7   H7    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
 2MQ  C1    C2   N3    114.10  3.000
 2MQ  C1    C2   O19   125.59  3.000
 2MQ  N3    C2   O19   120.31  3.000
 2MQ  HN3   N3   C4    119.45  3.000
 2MQ  HN3   N3   C2    116.67  3.000
 2MQ  C4    N3   C2    123.88  3.000
 2MQ  N5    C4   N20   120.89  3.000
 2MQ  N5    C4   N3    123.00  3.000
 2MQ  N20   C4   N3    116.06  3.000
 2MQ  HN2A  N20  HN20  114.71  3.000
 2MQ  HN2A  N20  C4    115.81  3.000
 2MQ  HN20  N20  C4    119.40  3.000
 2MQ  C6    N5   C4    118.41  3.000
 2MQ  C1    C6   C10   119.99  3.000
 2MQ  C1    C6   N5    122.13  3.000
 2MQ  C10   C6   N5    117.88  3.000
 2MQ  C9    C10  C16   121.73  3.000
 2MQ  C9    C10  C6    115.82  3.000
 2MQ  C16   C10  C6    122.42  3.000
 2MQ  H16A  C16  H16   106.49  3.000
 2MQ  H16A  C16  C17   109.26  3.000
 2MQ  H16   C16  C17   108.94  3.000
 2MQ  H16A  C16  C10   109.54  3.000
 2MQ  H16   C16  C10   110.46  3.000
 2MQ  C17   C16  C10   112.00  3.000
 2MQ  H17A  C17  H17   106.32  3.000
 2MQ  H17A  C17  N18   108.17  3.000
 2MQ  H17   C17  N18   113.92  3.000
 2MQ  H17A  C17  C16   109.15  3.000
 2MQ  H17   C17  C16   108.58  3.000
 2MQ  N18   C17  C16   110.54  3.000
 2MQ  HN1A  N18  HN18  105.48  3.000
 2MQ  HN1A  N18  C17   109.53  3.000
 2MQ  HN18  N18  C17   109.36  3.000
 2MQ  C8    C9   N11   104.27  3.000
 2MQ  C8    C9   C10   124.88  3.000
 2MQ  N11   C9   C10   130.85  3.000
 2MQ  HN11  N11  C12   126.25  3.000
 2MQ  HN11  N11  C9    126.43  3.000
 2MQ  C12   N11  C9    107.26  3.000
 2MQ  N13   C12  N14   125.48  3.000
 2MQ  N13   C12  N11   113.05  3.000
 2MQ  N14   C12  N11   121.47  3.000
 2MQ  HN14  N14  C15   119.27  3.000
 2MQ  HN14  N14  C12   116.60  3.000
 2MQ  C15   N14  C12   123.97  3.000
 2MQ  H15B  C15  H15A  107.87  3.000
 2MQ  H15B  C15  H15   108.52  3.000
 2MQ  H15A  C15  H15   107.64  3.000
 2MQ  H15B  C15  N14   112.46  3.000
 2MQ  H15A  C15  N14   108.35  3.000
 2MQ  H15   C15  N14   111.82  3.000
 2MQ  C8    N13  C12   104.89  3.000
 2MQ  C7    C8   N13   130.58  3.000
 2MQ  C7    C8   C9    118.89  3.000
 2MQ  N13   C8   C9    110.52  3.000
 2MQ  H7    C7   C1    120.47  3.000
 2MQ  H7    C7   C8    121.49  3.000
 2MQ  C1    C7   C8    118.04  3.000
 2MQ  C7    C1   C6    122.37  3.000
 2MQ  C7    C1   C2    119.16  3.000
 2MQ  C6    C1   C2    118.46  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
 2MQ  CONST_01  N11   C9   C10  C6   180.00   0.0  0
 2MQ  CONST_02  C8    C9   C10  C6     0.00   0.0  0
 2MQ  CONST_03  C8    C7   C1   C6     0.00   0.0  0
 2MQ  CONST_04  C7    C1   C6   C10    0.00   0.0  0
 2MQ  CONST_05  C12   N11  C9   C10  180.00   0.0  0
 2MQ  CONST_06  N13   C8   C9   C10  180.00   0.0  0
 2MQ  CONST_07  C7    C8   C9   C10    0.00   0.0  0
 2MQ  CONST_08  C1    C6   C10  C9     0.00   0.0  0
 2MQ  CONST_09  N13   C12  N11  C9     0.00   0.0  0
 2MQ  CONST_10  C12   N13  C8   C9     0.00   0.0  0
 2MQ  CONST_11  C1    C7   C8   C9     0.00   0.0  0
 2MQ  CONST_12  N13   C8   C9   N11    0.00   0.0  0
 2MQ  CONST_13  C7    C8   C9   N11  180.00   0.0  0
 2MQ  CONST_14  C8    N13  C12  N11    0.00   0.0  0
 2MQ  CONST_15  C8    C9   N11  C12    0.00   0.0  0
 2MQ  CONST_16  C7    C8   N13  C12  180.00   0.0  0
 2MQ  CONST_17  C1    C7   C8   N13  180.00   0.0  0
 2MQ  CONST_18  N5    C4   N3   C2     0.00   0.0  0
 2MQ  CONST_19  C6    N5   C4   N3     0.00   0.0  0
 2MQ  CONST_20  C1    C2   N3   C4     0.00   0.0  0
 2MQ  CONST_21  C16   C10  C6   N5     0.00   0.0  0
 2MQ  CONST_22  C1    C6   C10  C16  180.00   0.0  0
 2MQ  CONST_23  N11   C9   C10  C16    0.00   0.0  0
 2MQ  CONST_24  C8    C9   C10  C16  180.00   0.0  0
 2MQ  CONST_25  N14   C12  N11  C9   180.00   0.0  0
 2MQ  CONST_26  C8    N13  C12  N14  180.00   0.0  0
 2MQ  CONST_27  N20   C4   N3   C2   180.00   0.0  0
 2MQ  CONST_28  C4    N3   C2   O19  180.00   0.0  0
 2MQ  CONST_29  C6    N5   C4   N20  180.00   0.0  0
 2MQ  CONST_30  H7    C7   C1   C2     0.00   0.0  0
 2MQ  CONST_31  HN11  N11  C9   C10    0.00   0.0  0
 2MQ  CONST_32  HN3   N3   C4   N5   180.00   0.0  0
 2MQ  CONST_33  C15   N14  C12  N11    0.00   0.0  0
 2MQ  CONST_34  N13   C12  N14  C15  180.00   0.0  0
 2MQ  CONST_35  HN14  N14  C12  N11  180.00   0.0  0
 2MQ  CONST_37  HN2A  N20  C4   N3   180.00   0.0  0
 2MQ  Var_01    C17   C16  C10  C6    93.18  30.0  2
 2MQ  Var_02    N18   C17  C16  C10  177.87  30.0  3
 2MQ  Var_03    H15   C15  N14  C12   60.16  30.0  3
 2MQ  Var_04    HN18  N18  C17  C16   69.93  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
 2MQ  plan-1  C2    0.020
 2MQ  plan-1  O19   0.020
 2MQ  plan-1  N3    0.020
 2MQ  plan-1  C4    0.020
 2MQ  plan-1  N20   0.020
 2MQ  plan-1  N5    0.020
 2MQ  plan-1  C6    0.020
 2MQ  plan-1  C10   0.020
 2MQ  plan-1  C16   0.020
 2MQ  plan-1  C9    0.020
 2MQ  plan-1  N11   0.020
 2MQ  plan-1  C12   0.020
 2MQ  plan-1  N14   0.020
 2MQ  plan-1  N13   0.020
 2MQ  plan-1  C8    0.020
 2MQ  plan-1  C7    0.020
 2MQ  plan-1  C1    0.020
 2MQ  plan-1  HN3   0.020
 2MQ  plan-1  HN20  0.020
 2MQ  plan-1  HN2A  0.020
 2MQ  plan-1  HN11  0.020
 2MQ  plan-1  H7    0.020
 2MQ  plan-2  C12   0.020
 2MQ  plan-2  N14   0.020
 2MQ  plan-2  C15   0.020
 2MQ  plan-2  HN14  0.020

