# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 20:38:01 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]4OC)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
 726  726  6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one  ligand  63  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_726
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
 726  O    O  O     0  -0.477  -5.7915   2.4112  -0.7335
 726  C1   C  CR5   0   0.686  -3.1667  -3.4142  -0.2071
 726  C2   C  CR56  0   0.362  -3.9361  -1.3540  -0.3301
 726  C5   C  CR6   0   0.541  -4.6381   2.2658  -0.3546
 726  C8   C  CR6   0  -0.060  -1.9096  -0.2121   0.4134
 726  N1   N  NR15  0  -0.749  -4.2679  -2.6791  -0.5211
 726  C3   C  CR16  0  -0.374  -4.6366  -0.1915  -0.4903
 726  N2   N  NR16  0  -0.718  -3.8639   3.3630  -0.0480
 726  C4   C  CR66  0  -0.152  -3.9561   0.9978  -0.1907
 726  N4   N  N     0  -0.509  -1.9506   2.1633   0.5567
 726  C6   C  CR6   0   0.638  -2.5715   3.2826   0.3958
 726  N5   N  N     0  -0.535  -2.1427  -2.6768   0.1758
 726  C7   C  CR66  0   0.220  -2.6125   0.9978   0.2575
 726  C9   C  CH2   0  -0.489  -0.4754  -0.2308   0.8469
 726  C13  C  CH3   0  -0.408   3.0439  -0.8701   3.2995
 726  C10  C  CH2   0  -0.454   0.4702   0.1203  -0.3046
 726  C11  C  CH1   0   0.022   1.9222   0.1980   0.1269
 726  C12  C  CH1   0   0.257   3.6200  -1.2045   1.0446
 726  C20  C  CR56  0   0.133  -2.5888  -1.3846   0.1112
 726  N    N  NH1   0  -0.674  -3.1507  -4.7490  -0.3080
 726  C    C  CH3   0  -0.546  -4.3333  -5.5384  -0.5558
 726  C18  C  CH1   0   0.053   2.8509   0.6905  -0.9843
 726  O5   O  O2    0  -0.496   2.5191   2.0160  -1.3207
 726  C19  C  CH3   0  -0.407   2.1858   2.2217  -2.6719
 726  C16  C  CH1   0   0.010   4.3054   0.6385  -0.5275
 726  O4   O  O2    0  -0.494   5.1420   0.9513  -1.6158
 726  C17  C  CH3   0  -0.404   5.9993   2.0465  -1.4091
 726  C14  C  CH1   0   0.020   4.6438  -0.7531  -0.0055
 726  O3   O  O2    0  -0.485   5.9537  -0.7283   0.4863
 726  C15  C  CH3   0  -0.408   6.5257  -1.9976   0.6890
 726  O1   O  O2    0  -0.507   2.3230  -1.1054   0.5305
 726  O2   O  O2    0  -0.492   3.8128  -0.4495   2.1926
 726  H1   H  HNR5  0   0.423  -5.1566  -3.0291  -0.8400
 726  H2   H  HCR6  0   0.264  -5.6623  -0.1728  -0.8335
 726  H3   H  HNH2  0   0.401  -1.0763   4.4069   1.1224
 726  H4   H  HNH2  0   0.403  -2.4925   5.2850   0.8061
 726  H5   H  HNR6  0   0.419  -4.2902   4.2711  -0.1788
 726  H7   H  HCH2  0   0.228  -0.3263   0.4911   1.6535
 726  H8   H  HCH2  0   0.240  -0.2293  -1.2168   1.2425
 726  H9   H  HCH3  0   0.210   3.1376  -1.9484   3.4691
 726  H10  H  HCH3  0   0.237   3.4221  -0.3483   4.1769
 726  H11  H  HCH3  0   0.217   1.9824  -0.6330   3.1868
 726  H12  H  HCH2  0   0.225   0.3639  -0.6095  -1.1140
 726  H13  H  HCH2  0   0.250   0.1790   1.0923  -0.7062
 726  H14  H  HCH1  0   0.216   1.9950   0.8955   0.9745
 726  H15  H  HCH1  0   0.229   3.7433  -2.2748   1.2662
 726  H16  H  HNH1  0   0.405  -2.3409  -5.2076   0.0739
 726  H17  H  HCH3  0   0.245  -4.7986  -5.2678  -1.5048
 726  H18  H  HCH3  0   0.269  -4.0405  -6.5819  -0.6209
 726  H19  H  HCH3  0   0.242  -5.0790  -5.4410   0.2372
 726  H20  H  HCH1  0   0.217   2.7365   0.0225  -1.8515
 726  H21  H  HCH3  0   0.230   1.9310   3.2747  -2.7907
 726  H22  H  HCH3  0   0.213   3.0181   1.9906  -3.3433
 726  H23  H  HCH3  0   0.205   1.3199   1.6262  -2.9820
 726  H24  H  HCH1  0   0.224   4.4386   1.3691   0.2829
 726  H25  H  HCH3  0   0.227   6.5857   2.1800  -2.3182
 726  H26  H  HCH3  0   0.206   5.4484   2.9734  -1.2197
 726  H27  H  HCH3  0   0.207   6.6915   1.8825  -0.5772
 726  H28  H  HCH1  0   0.224   4.5634  -1.4636  -0.8447
 726  H29  H  HCH3  0   0.210   6.0838  -2.5351   1.5349
 726  H30  H  HCH3  0   0.208   6.4355  -2.6321  -0.2002
 726  H31  H  HCH3  0   0.238   7.5843  -1.8524   0.9009
 726  N3   N  NH2   0  -0.837  -1.9452   4.4612   0.6172

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
 726  C15  O3   single    1.407  0.020  1.407
 726  O3   C14  single    1.399  0.020  1.399
 726  C17  O4   single    1.406  0.020  1.406
 726  O4   C16  single    1.408  0.020  1.408
 726  C14  C16  single    1.524  0.020  1.524
 726  C14  C12  single    1.534  0.020  1.534
 726  C16  C18  single    1.525  0.020  1.525
 726  O2   C12  single    1.387  0.020  1.387
 726  O2   C13  single    1.412  0.020  1.412
 726  C12  O1   single    1.399  0.020  1.399
 726  C18  O5   single    1.407  0.020  1.407
 726  C18  C11  single    1.530  0.020  1.530
 726  O1   C11  single    1.422  0.020  1.422
 726  O5   C19  single    1.407  0.020  1.407
 726  C11  C10  single    1.517  0.020  1.517
 726  C10  C9   single    1.531  0.020  1.531
 726  C9   C8   single    1.498  0.020  1.498
 726  C    N    single    1.443  0.020  1.443
 726  N5   C20  aromatic  1.369  0.020  1.369
 726  N5   C1   aromatic  1.319  0.020  1.319
 726  C8   C20  aromatic  1.388  0.020  1.388
 726  C8   C7   aromatic  1.408  0.020  1.408
 726  N    C1   single    1.339  0.020  1.339
 726  C20  C2   aromatic  1.418  0.020  1.418
 726  N4   C7   single    1.373  0.020  1.373
 726  N4   C6   double    1.290  0.020  1.290
 726  C1   N1   aromatic  1.361  0.020  1.361
 726  C7   C4   aromatic  1.416  0.020  1.416
 726  N3   C6   single    1.353  0.020  1.353
 726  C6   N2   single    1.369  0.020  1.369
 726  C2   N1   aromatic  1.379  0.020  1.379
 726  C2   C3   aromatic  1.367  0.020  1.367
 726  C4   C3   aromatic  1.403  0.020  1.403
 726  C4   C5   single    1.449  0.020  1.449
 726  N2   C5   single    1.377  0.020  1.377
 726  C5   O    double    1.223  0.020  1.223
 726  N1   H1   single    0.860  0.020  1.020
 726  C3   H2   single    0.930  0.020  1.080
 726  N3   H3   single    0.890  0.020  1.040
 726  N3   H4   single    0.890  0.020  1.040
 726  N2   H5   single    0.860  0.020  1.020
 726  C9   H7   single    0.970  0.020  1.090
 726  C9   H8   single    0.970  0.020  1.090
 726  C13  H9   single    0.970  0.020  1.090
 726  C13  H10  single    0.970  0.020  1.090
 726  C13  H11  single    0.970  0.020  1.090
 726  C10  H12  single    0.970  0.020  1.090
 726  C10  H13  single    0.970  0.020  1.090
 726  C11  H14  single    0.970  0.020  1.090
 726  C12  H15  single    0.970  0.020  1.090
 726  N    H16  single    0.860  0.020  1.020
 726  C    H17  single    0.970  0.020  1.090
 726  C    H18  single    0.970  0.020  1.090
 726  C    H19  single    0.970  0.020  1.090
 726  C18  H20  single    0.970  0.020  1.090
 726  C19  H21  single    0.970  0.020  1.090
 726  C19  H22  single    0.970  0.020  1.090
 726  C19  H23  single    0.970  0.020  1.090
 726  C16  H24  single    0.970  0.020  1.090
 726  C17  H25  single    0.970  0.020  1.090
 726  C17  H26  single    0.970  0.020  1.090
 726  C17  H27  single    0.970  0.020  1.090
 726  C14  H28  single    0.970  0.020  1.090
 726  C15  H29  single    0.970  0.020  1.090
 726  C15  H30  single    0.970  0.020  1.090
 726  C15  H31  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
 726  N    C1   N5   124.76  3.000
 726  N    C1   N1   122.06  3.000
 726  N5   C1   N1   113.17  3.000
 726  C20  C2   C3   122.81  3.000
 726  C3   C2   N1   132.66  3.000
 726  C20  C2   N1   104.53  3.000
 726  C4   C5   N2   114.04  3.000
 726  N2   C5   O    120.30  3.000
 726  C4   C5   O    125.66  3.000
 726  C20  C8   C9   121.38  3.000
 726  C20  C8   C7   117.22  3.000
 726  C9   C8   C7   121.38  3.000
 726  H1   N1   C2   126.16  3.000
 726  H1   N1   C1   126.84  3.000
 726  C2   N1   C1   107.00  3.000
 726  H2   C3   C4   120.87  3.000
 726  H2   C3   C2   122.54  3.000
 726  C4   C3   C2   116.59  3.000
 726  H5   N2   C6   119.51  3.000
 726  H5   N2   C5   116.70  3.000
 726  C6   N2   C5   123.78  3.000
 726  C7   C4   C3   121.85  3.000
 726  C3   C4   C5   119.31  3.000
 726  C7   C4   C5   118.84  3.000
 726  C7   N4   C6   118.50  3.000
 726  N4   C6   N2   123.08  3.000
 726  N2   C6   N3   116.04  3.000
 726  N4   C6   N3   120.84  3.000
 726  C20  N5   C1   105.14  3.000
 726  N4   C7   C4   121.74  3.000
 726  C4   C7   C8   120.58  3.000
 726  N4   C7   C8   117.68  3.000
 726  H8   C9   H7   107.38  3.000
 726  H8   C9   C10  109.93  3.000
 726  H7   C9   C10  108.63  3.000
 726  H8   C9   C8   109.40  3.000
 726  H7   C9   C8   109.63  3.000
 726  C10  C9   C8   111.76  3.000
 726  H11  C13  H10  108.45  3.000
 726  H11  C13  H9   108.20  3.000
 726  H10  C13  H9   108.50  3.000
 726  H11  C13  O2   112.53  3.000
 726  H10  C13  O2   107.45  3.000
 726  H9   C13  O2   111.59  3.000
 726  H13  C10  H12  107.20  3.000
 726  H13  C10  C11  108.33  3.000
 726  H12  C10  C11  109.71  3.000
 726  H13  C10  C9   108.44  3.000
 726  H12  C10  C9   110.08  3.000
 726  C11  C10  C9   112.90  3.000
 726  H14  C11  O1   110.10  3.000
 726  H14  C11  C18  108.39  3.000
 726  O1   C11  C18  109.28  3.000
 726  H14  C11  C10  108.36  3.000
 726  O1   C11  C10  107.67  3.000
 726  C18  C11  C10  113.02  3.000
 726  H15  C12  O2   110.32  3.000
 726  H15  C12  O1   104.29  3.000
 726  O2   C12  O1   113.23  3.000
 726  H15  C12  C14  110.45  3.000
 726  O1   C12  C14  110.26  3.000
 726  O2   C12  C14  108.27  3.000
 726  N5   C20  C8   128.87  3.000
 726  C8   C20  C2   120.95  3.000
 726  N5   C20  C2   110.17  3.000
 726  H16  N    C    118.39  3.000
 726  H16  N    C1   115.82  3.000
 726  C    N    C1   123.26  3.000
 726  H19  C    H18  108.25  3.000
 726  H19  C    H17  108.54  3.000
 726  H18  C    H17  107.53  3.000
 726  H19  C    N    112.69  3.000
 726  H18  C    N    108.36  3.000
 726  H17  C    N    111.29  3.000
 726  H20  C18  C16  108.32  3.000
 726  H20  C18  O5   111.03  3.000
 726  C16  C18  O5   109.18  3.000
 726  H20  C18  C11  108.29  3.000
 726  O5   C18  C11  109.50  3.000
 726  C16  C18  C11  110.51  3.000
 726  C19  O5   C18  115.04  3.000
 726  H23  C19  H22  108.22  3.000
 726  H23  C19  H21  108.03  3.000
 726  H22  C19  H21  108.36  3.000
 726  H23  C19  O5   112.31  3.000
 726  H22  C19  O5   112.23  3.000
 726  H21  C19  O5   107.54  3.000
 726  H24  C16  C14  109.11  3.000
 726  H24  C16  O4   110.50  3.000
 726  C14  C16  O4   109.61  3.000
 726  H24  C16  C18  108.28  3.000
 726  C14  C16  C18  110.21  3.000
 726  O4   C16  C18  109.12  3.000
 726  C17  O4   C16  114.94  3.000
 726  H27  C17  H26  108.27  3.000
 726  H27  C17  H25  108.18  3.000
 726  H26  C17  H25  108.14  3.000
 726  H27  C17  O4   112.37  3.000
 726  H26  C17  O4   112.22  3.000
 726  H25  C17  O4   107.51  3.000
 726  H28  C14  O3   110.31  3.000
 726  H28  C14  C16  108.15  3.000
 726  O3   C14  C16  108.18  3.000
 726  H28  C14  C12  106.42  3.000
 726  C16  C14  C12  110.78  3.000
 726  O3   C14  C12  112.91  3.000
 726  C15  O3   C14  114.53  3.000
 726  H31  C15  H30  108.36  3.000
 726  H31  C15  H29  107.89  3.000
 726  H30  C15  H29  108.02  3.000
 726  H31  C15  O3   107.63  3.000
 726  H30  C15  O3   111.83  3.000
 726  H29  C15  O3   112.95  3.000
 726  C12  O1   C11  115.50  3.000
 726  C12  O2   C13  114.26  3.000
 726  H4   N3   H3   114.78  3.000
 726  H4   N3   C6   119.47  3.000
 726  H3   N3   C6   115.77  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
 726  CONST_01  C8   C20  N5   C1    180.00   0.0  0
 726  CONST_02  C2   C20  N5   C1      0.00   0.0  0
 726  CONST_03  C20  C2   N1   C1      0.00   0.0  0
 726  CONST_04  C3   C2   N1   C1    180.00   0.0  0
 726  CONST_05  C7   C8   C20  C2      0.00   0.0  0
 726  CONST_06  N5   C1   N1   C2      0.00   0.0  0
 726  CONST_07  C7   C4   C3   C2      0.00   0.0  0
 726  CONST_08  N1   C2   C20  C8    180.00   0.0  0
 726  CONST_09  C3   C2   C20  C8      0.00   0.0  0
 726  CONST_10  C3   C4   C7   C8      0.00   0.0  0
 726  CONST_11  C20  N5   C1   N1      0.00   0.0  0
 726  CONST_12  N5   C20  C2   N1      0.00   0.0  0
 726  CONST_13  C4   C3   C2   N1    180.00   0.0  0
 726  CONST_14  N5   C20  C2   C3    180.00   0.0  0
 726  CONST_15  C20  C8   C7   C4      0.00   0.0  0
 726  CONST_16  C20  C2   C3   C4      0.00   0.0  0
 726  CONST_17  C7   C8   C20  N5    180.00   0.0  0
 726  CONST_18  N4   C6   N2   C5      0.00   0.0  0
 726  CONST_19  C7   N4   C6   N2      0.00   0.0  0
 726  CONST_20  C6   N2   C5   C4      0.00   0.0  0
 726  CONST_21  C9   C8   C20  C2    180.00   0.0  0
 726  CONST_22  N    C1   N1   C2    180.00   0.0  0
 726  CONST_23  C9   C8   C7   C4    180.00   0.0  0
 726  CONST_24  C9   C8   C7   N4      0.00   0.0  0
 726  CONST_25  C9   C8   C20  N5      0.00   0.0  0
 726  CONST_26  N    C1   N5   C20   180.00   0.0  0
 726  CONST_27  C6   N2   C5   O     180.00   0.0  0
 726  CONST_28  N3   C6   N2   C5    180.00   0.0  0
 726  CONST_29  C7   N4   C6   N3    180.00   0.0  0
 726  CONST_30  H2   C3   C4   C5      0.00   0.0  0
 726  CONST_31  H1   N1   C2   C3      0.00   0.0  0
 726  CONST_32  H5   N2   C5   C4    180.00   0.0  0
 726  CONST_33  C    N    C1   N1      0.00   0.0  0
 726  CONST_34  C    N    C1   N5    180.00   0.0  0
 726  CONST_35  H16  N    C1   N1    180.00   0.0  0
 726  CONST_36  H3   N3   C6   N2    180.00   0.0  0
 726  Var_01    C11  C10  C9   C8    176.24  30.0  2
 726  Var_02    C10  C9   C8   C7    -77.99  30.0  2
 726  Var_03    H17  C    N    C1     60.30  30.0  3
 726  Var_04    H9   C13  O2   C12    49.83  30.0  3
 726  Var_05    H21  C19  O5   C18   178.76  30.0  3
 726  Var_06    H25  C17  O4   C16  -180.00  30.0  3
 726  Var_07    H29  C15  O3   C14   -70.70  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 726  chir_01  C11  C18  O1   C10  positiv
 726  chir_02  C12  O1   O2   C14  positiv
 726  chir_03  C18  O5   C16  C11  negativ
 726  chir_04  C16  O4   C18  C14  negativ
 726  chir_05  C14  O3   C16  C12  positiv

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
 726  plan-1  O    0.020
 726  plan-1  C1   0.020
 726  plan-1  C2   0.020
 726  plan-1  C5   0.020
 726  plan-1  C8   0.020
 726  plan-1  N1   0.020
 726  plan-1  C3   0.020
 726  plan-1  N2   0.020
 726  plan-1  C4   0.020
 726  plan-1  N4   0.020
 726  plan-1  C6   0.020
 726  plan-1  N5   0.020
 726  plan-1  C7   0.020
 726  plan-1  C9   0.020
 726  plan-1  C20  0.020
 726  plan-1  N    0.020
 726  plan-1  H1   0.020
 726  plan-1  H2   0.020
 726  plan-1  H3   0.020
 726  plan-1  H4   0.020
 726  plan-1  H5   0.020
 726  plan-1  N3   0.020
 726  plan-2  C1   0.020
 726  plan-2  N    0.020
 726  plan-2  C    0.020
 726  plan-2  H16  0.020

