# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:11:19 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1
#
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
 CQ7  CQ7  4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide  ligand  66  38  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQ7
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
 CQ7  C1   C  CH3   0  -0.764    9.6052   1.9698  -0.7957
 CQ7  C2   C  CR5   0   0.469    8.2543   1.6255  -0.3070
 CQ7  C3   C  CR56  0   0.131    6.5486   0.8530   0.6792
 CQ7  C4   C  CR16  0  -0.307    5.6226   0.1887   1.4736
 CQ7  C5   C  CR16  0  -0.307    4.2837   0.4798   1.2756
 CQ7  C6   C  CR56  0   0.359    6.1067   1.7672  -0.2674
 CQ7  N1   N  N     0  -0.447    7.9309   0.7946   0.6189
 CQ7  N2   N  NR15  0  -0.669    0.5439   2.9232  -0.0706
 CQ7  N3   N  N     0  -0.531   -0.2148  -0.9879   0.0951
 CQ7  O1   O  O     0  -0.441    7.2059   2.2552  -0.8946
 CQ7  C7   C  CR16  0  -0.407    4.7806   2.0681  -0.4927
 CQ7  C8   C  CR6   0   0.015    3.8481   1.4047   0.3081
 CQ7  C9   C  CR5   0  -0.009    2.4235   1.7176   0.1592
 CQ7  C10  C  CR15  0  -0.059    1.9112   2.9794   0.0245
 CQ7  C11  C  CR56  0   0.545    0.1434   1.6361  -0.0018
 CQ7  C12  C  CR56  0  -0.149    1.2868   0.8396   0.1413
 CQ7  C13  C  CR6   0   0.477    1.0162  -0.5393   0.1545
 CQ7  C14  C  CH1   0   0.035    1.7999  -2.7869   0.2809
 CQ7  C15  C  CH2   0  -0.460    3.0870  -3.4823   0.6974
 CQ7  O2   O  O2    0  -0.461    2.0318  -1.3776   0.2234
 CQ7  C28  C  CH3   0  -0.435   -5.4065  -3.4134  -0.1345
 CQ7  C21  C  CR6   0   0.344   -4.7872  -1.1152  -0.1772
 CQ7  C22  C  CR16  0  -0.416   -6.0946  -0.6867  -0.2689
 CQ7  C23  C  CR6   0  -0.033   -6.4010   0.6771  -0.3080
 CQ7  C26  C  C     0   0.530   -7.8379   1.0608  -0.4142
 CQ7  O3   O  O     0  -0.499   -8.6849   0.2612  -0.7995
 CQ7  N5   N  NH1   0  -0.645   -8.1547   2.3177  -0.0680
 CQ7  C27  C  CH3   0  -0.513   -9.5080   2.8142  -0.1420
 CQ7  C24  C  CR16  0  -0.312   -5.3615   1.5933  -0.2810
 CQ7  C25  C  CR16  0  -0.305   -4.0395   1.1740  -0.2014
 CQ7  C20  C  CR6   0   0.281   -3.7233  -0.1798  -0.1423
 CQ7  C19  C  CR6   0   0.598   -1.2252  -0.1037  -0.0072
 CQ7  N6   N  N     0  -0.512   -1.1169   1.2061  -0.0744
 CQ7  C16  C  CH2   0  -0.456    2.8508  -4.9435   0.2943
 CQ7  C17  C  CH2   0  -0.457    1.7801  -4.9077  -0.8262
 CQ7  C18  C  CH2   0  -0.471    1.4679  -3.4253  -1.0615
 CQ7  H1   H  HCH3  0   0.274    9.6987   1.7595  -1.8616
 CQ7  H2   H  HCH3  0   0.274    9.8120   3.0306  -0.6492
 CQ7  H3   H  HCH3  0   0.271   10.3490   1.3896  -0.2576
 CQ7  H4   H  HCR6  0   0.263    5.9322  -0.5239   2.2264
 CQ7  H5   H  HCR6  0   0.246    3.5501  -0.0115   1.8989
 CQ7  H6   H  HNR5  0   0.415   -0.0660   3.7186  -0.1705
 CQ7  H7   H  HCR6  0   0.269    4.4733   2.7664  -1.2602
 CQ7  H8   H  HCR5  0   0.293    2.4231   3.9280   0.0156
 CQ7  H9   H  HCH1  0   0.236    1.0046  -2.9924   1.0039
 CQ7  H10  H  HCH2  0   0.232    3.9208  -3.0561   0.1331
 CQ7  H11  H  HCH2  0   0.243    3.3111  -3.3600   1.7577
 CQ7  H12  H  HCH3  0   0.265   -4.8855  -4.3640  -0.0578
 CQ7  H13  H  HCH3  0   0.233   -6.0940  -3.3163   0.7092
 CQ7  H14  H  HCH3  0   0.233   -5.9802  -3.4000  -1.0643
 CQ7  H15  H  HCR6  0   0.281   -6.9044  -1.4017  -0.3055
 CQ7  H16  H  HNH1  0   0.409   -7.4636   2.9065   0.3633
 CQ7  H17  H  HCH3  0   0.239   -9.9170   2.6979  -1.1452
 CQ7  H18  H  HCH3  0   0.235  -10.1725   2.3051   0.5585
 CQ7  H19  H  HCH3  0   0.250   -9.4988   3.8724   0.1026
 CQ7  H20  H  HCR6  0   0.250   -5.5445   2.6583  -0.3469
 CQ7  H21  H  HCR6  0   0.292   -3.2505   1.9066  -0.1919
 CQ7  H22  H  HNH1  0   0.410   -2.3956  -1.7142  -0.0147
 CQ7  H23  H  HCH2  0   0.237    3.7755  -5.4162  -0.0362
 CQ7  H24  H  HCH2  0   0.234    2.4916  -5.5226   1.1460
 CQ7  H25  H  HCH2  0   0.237    2.1206  -5.3937  -1.7403
 CQ7  H26  H  HCH2  0   0.233    0.8808  -5.4371  -0.5075
 CQ7  H27  H  HCH2  0   0.248    0.4408  -3.2470  -1.3779
 CQ7  H28  H  HCH2  0   0.230    2.1295  -3.0066  -1.8254
 CQ7  N4   N  NH1   0  -0.764   -2.4508  -0.7078  -0.0531
 CQ7  O4   O  O2    0  -0.486   -4.4111  -2.4089  -0.1177

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
 CQ7  C28  O4   single    1.414  0.020  1.414
 CQ7  O3   C26  double    1.227  0.020  1.227
 CQ7  O4   C21  single    1.349  0.020  1.349
 CQ7  C22  C21  aromatic  1.379  0.020  1.379
 CQ7  C22  C23  aromatic  1.398  0.020  1.398
 CQ7  C26  C23  single    1.491  0.020  1.491
 CQ7  C26  N5   single    1.342  0.020  1.342
 CQ7  C21  C20  aromatic  1.417  0.020  1.417
 CQ7  C27  N5   single    1.443  0.020  1.443
 CQ7  C23  C24  aromatic  1.386  0.020  1.386
 CQ7  C20  N4   single    1.381  0.020  1.381
 CQ7  C20  C25  aromatic  1.392  0.020  1.392
 CQ7  C24  C25  aromatic  1.389  0.020  1.389
 CQ7  N4   C19  single    1.367  0.020  1.367
 CQ7  C19  N6   aromatic  1.316  0.020  1.316
 CQ7  C19  N3   aromatic  1.347  0.020  1.347
 CQ7  N6   C11  aromatic  1.334  0.020  1.334
 CQ7  N3   C13  aromatic  1.311  0.020  1.311
 CQ7  C11  N2   aromatic  1.350  0.020  1.350
 CQ7  C11  C12  aromatic  1.401  0.020  1.401
 CQ7  C13  C12  aromatic  1.405  0.020  1.405
 CQ7  C13  O2   single    1.319  0.020  1.319
 CQ7  N2   C10  aromatic  1.372  0.020  1.372
 CQ7  C12  C9   aromatic  1.436  0.020  1.436
 CQ7  C14  C15  single    1.521  0.020  1.521
 CQ7  C14  O2   single    1.429  0.020  1.429
 CQ7  C14  C18  single    1.523  0.020  1.523
 CQ7  C15  C16  single    1.534  0.020  1.534
 CQ7  C18  C17  single    1.533  0.020  1.533
 CQ7  C10  C9   aromatic  1.368  0.020  1.368
 CQ7  C9   C8   single    1.466  0.020  1.466
 CQ7  C16  C17  single    1.550  0.020  1.550
 CQ7  C5   C8   aromatic  1.408  0.020  1.408
 CQ7  C5   C4   aromatic  1.384  0.020  1.384
 CQ7  C8   C7   aromatic  1.397  0.020  1.397
 CQ7  C4   C3   aromatic  1.389  0.020  1.389
 CQ7  C7   C6   aromatic  1.378  0.020  1.378
 CQ7  C3   C6   aromatic  1.388  0.020  1.388
 CQ7  C3   N1   aromatic  1.385  0.020  1.385
 CQ7  C6   O1   aromatic  1.356  0.020  1.356
 CQ7  N1   C2   aromatic  1.285  0.020  1.285
 CQ7  O1   C2   aromatic  1.357  0.020  1.357
 CQ7  C2   C1   single    1.477  0.020  1.477
 CQ7  C1   H1   single    0.970  0.020  1.090
 CQ7  C1   H2   single    0.970  0.020  1.090
 CQ7  C1   H3   single    0.970  0.020  1.090
 CQ7  C4   H4   single    0.930  0.020  1.080
 CQ7  C5   H5   single    0.930  0.020  1.080
 CQ7  N2   H6   single    0.860  0.020  1.020
 CQ7  C7   H7   single    0.930  0.020  1.080
 CQ7  C10  H8   single    0.930  0.020  1.080
 CQ7  C14  H9   single    0.970  0.020  1.090
 CQ7  C15  H10  single    0.970  0.020  1.090
 CQ7  C15  H11  single    0.970  0.020  1.090
 CQ7  C28  H12  single    0.970  0.020  1.090
 CQ7  C28  H13  single    0.970  0.020  1.090
 CQ7  C28  H14  single    0.970  0.020  1.090
 CQ7  C22  H15  single    0.930  0.020  1.080
 CQ7  N5   H16  single    0.860  0.020  1.020
 CQ7  C27  H17  single    0.970  0.020  1.090
 CQ7  C27  H18  single    0.970  0.020  1.090
 CQ7  C27  H19  single    0.970  0.020  1.090
 CQ7  C24  H20  single    0.930  0.020  1.080
 CQ7  C25  H21  single    0.930  0.020  1.080
 CQ7  N4   H22  single    0.860  0.020  1.020
 CQ7  C16  H23  single    0.970  0.020  1.090
 CQ7  C16  H24  single    0.970  0.020  1.090
 CQ7  C17  H25  single    0.970  0.020  1.090
 CQ7  C17  H26  single    0.970  0.020  1.090
 CQ7  C18  H27  single    0.970  0.020  1.090
 CQ7  C18  H28  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
 CQ7  H3   C1   H2   108.85  3.000
 CQ7  H3   C1   H1   108.81  3.000
 CQ7  H2   C1   H1   107.62  3.000
 CQ7  H3   C1   C2   109.75  3.000
 CQ7  H2   C1   C2   110.84  3.000
 CQ7  H1   C1   C2   110.91  3.000
 CQ7  O1   C2   N1   114.68  3.000
 CQ7  O1   C2   C1   117.07  3.000
 CQ7  N1   C2   C1   128.25  3.000
 CQ7  N1   C3   C6   108.41  3.000
 CQ7  N1   C3   C4   132.07  3.000
 CQ7  C6   C3   C4   119.51  3.000
 CQ7  H4   C4   C5   120.99  3.000
 CQ7  H4   C4   C3   121.47  3.000
 CQ7  C5   C4   C3   117.54  3.000
 CQ7  H5   C5   C8   119.01  3.000
 CQ7  H5   C5   C4   118.58  3.000
 CQ7  C8   C5   C4   122.40  3.000
 CQ7  C7   C6   O1   128.72  3.000
 CQ7  O1   C6   C3   107.11  3.000
 CQ7  C7   C6   C3   124.16  3.000
 CQ7  C3   N1   C2   104.79  3.000
 CQ7  H6   N2   C11  125.34  3.000
 CQ7  H6   N2   C10  125.32  3.000
 CQ7  C11  N2   C10  109.35  3.000
 CQ7  C19  N3   C13  118.89  3.000
 CQ7  C6   O1   C2   105.01  3.000
 CQ7  H7   C7   C8   121.57  3.000
 CQ7  H7   C7   C6   122.00  3.000
 CQ7  C8   C7   C6   116.42  3.000
 CQ7  C9   C8   C7   119.28  3.000
 CQ7  C7   C8   C5   119.97  3.000
 CQ7  C9   C8   C5   120.71  3.000
 CQ7  C12  C9   C10  105.43  3.000
 CQ7  C10  C9   C8   124.79  3.000
 CQ7  C12  C9   C8   129.77  3.000
 CQ7  H8   C10  C9   129.38  3.000
 CQ7  H8   C10  N2   120.58  3.000
 CQ7  C9   C10  N2   110.01  3.000
 CQ7  N6   C11  C12  126.41  3.000
 CQ7  C12  C11  N2   107.77  3.000
 CQ7  N6   C11  N2   125.81  3.000
 CQ7  C13  C12  C11  113.69  3.000
 CQ7  C13  C12  C9   138.77  3.000
 CQ7  C11  C12  C9   107.43  3.000
 CQ7  O2   C13  C12  118.42  3.000
 CQ7  O2   C13  N3   120.52  3.000
 CQ7  C12  C13  N3   121.06  3.000
 CQ7  H9   C14  C18  110.19  3.000
 CQ7  H9   C14  O2   109.25  3.000
 CQ7  C18  C14  O2   114.40  3.000
 CQ7  H9   C14  C15  110.38  3.000
 CQ7  C18  C14  C15  103.54  3.000
 CQ7  O2   C14  C15  108.93  3.000
 CQ7  H11  C15  H10  107.54  3.000
 CQ7  H11  C15  C16  113.19  3.000
 CQ7  H10  C15  C16  110.67  3.000
 CQ7  H11  C15  C14  112.88  3.000
 CQ7  H10  C15  C14  109.02  3.000
 CQ7  C16  C15  C14  103.49  3.000
 CQ7  C14  O2   C13  120.25  3.000
 CQ7  H14  C28  H13  109.01  3.000
 CQ7  H14  C28  H12  108.82  3.000
 CQ7  H13  C28  H12  108.96  3.000
 CQ7  H14  C28  O4   111.77  3.000
 CQ7  H13  C28  O4   111.75  3.000
 CQ7  H12  C28  O4   106.44  3.000
 CQ7  C20  C21  C22  120.55  3.000
 CQ7  C20  C21  O4   115.01  3.000
 CQ7  C22  C21  O4   124.44  3.000
 CQ7  H15  C22  C23  118.69  3.000
 CQ7  H15  C22  C21  120.46  3.000
 CQ7  C23  C22  C21  120.85  3.000
 CQ7  C24  C23  C26  123.65  3.000
 CQ7  C24  C23  C22  118.68  3.000
 CQ7  C26  C23  C22  117.65  3.000
 CQ7  N5   C26  O3   121.91  3.000
 CQ7  N5   C26  C23  116.76  3.000
 CQ7  O3   C26  C23  121.33  3.000
 CQ7  H16  N5   C27  117.72  3.000
 CQ7  H16  N5   C26  119.81  3.000
 CQ7  C27  N5   C26  122.03  3.000
 CQ7  H19  C27  H18  108.36  3.000
 CQ7  H19  C27  H17  108.33  3.000
 CQ7  H18  C27  H17  108.22  3.000
 CQ7  H19  C27  N5   108.40  3.000
 CQ7  H18  C27  N5   112.18  3.000
 CQ7  H17  C27  N5   111.25  3.000
 CQ7  H20  C24  C25  117.47  3.000
 CQ7  H20  C24  C23  121.49  3.000
 CQ7  C25  C24  C23  121.02  3.000
 CQ7  H21  C25  C20  119.68  3.000
 CQ7  H21  C25  C24  119.50  3.000
 CQ7  C20  C25  C24  120.82  3.000
 CQ7  N4   C20  C25  125.75  3.000
 CQ7  C25  C20  C21  118.07  3.000
 CQ7  N4   C20  C21  116.18  3.000
 CQ7  N6   C19  N4   120.79  3.000
 CQ7  N6   C19  N3   126.56  3.000
 CQ7  N4   C19  N3   112.65  3.000
 CQ7  C19  N6   C11  113.32  3.000
 CQ7  H24  C16  H23  106.62  3.000
 CQ7  H24  C16  C17  110.44  3.000
 CQ7  H23  C16  C17  112.14  3.000
 CQ7  H24  C16  C15  110.56  3.000
 CQ7  H23  C16  C15  111.24  3.000
 CQ7  C17  C16  C15  105.92  3.000
 CQ7  H26  C17  H25  106.63  3.000
 CQ7  H26  C17  C18  110.25  3.000
 CQ7  H25  C17  C18  111.48  3.000
 CQ7  H26  C17  C16  110.30  3.000
 CQ7  H25  C17  C16  112.34  3.000
 CQ7  C18  C17  C16  105.89  3.000
 CQ7  H28  C18  H27  107.74  3.000
 CQ7  H28  C18  C17  110.74  3.000
 CQ7  H27  C18  C17  113.25  3.000
 CQ7  H28  C18  C14  108.86  3.000
 CQ7  H27  C18  C14  113.14  3.000
 CQ7  C17  C18  C14  103.04  3.000
 CQ7  H22  N4   C19  112.99  3.000
 CQ7  H22  N4   C20  115.75  3.000
 CQ7  C19  N4   C20  131.26  3.000
 CQ7  C21  O4   C28  118.98  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
 CQ7  CONST_01  C4   C3   N1   C2    180.00   0.0  0
 CQ7  CONST_02  C6   C3   N1   C2      0.00   0.0  0
 CQ7  CONST_03  C7   C6   O1   C2    180.00   0.0  0
 CQ7  CONST_04  C3   C6   O1   C2      0.00   0.0  0
 CQ7  CONST_05  C8   C5   C4   C3      0.00   0.0  0
 CQ7  CONST_06  C8   C7   C6   C3      0.00   0.0  0
 CQ7  CONST_07  O1   C2   N1   C3      0.00   0.0  0
 CQ7  CONST_08  C9   C8   C5   C4    180.00   0.0  0
 CQ7  CONST_09  C7   C8   C5   C4      0.00   0.0  0
 CQ7  CONST_10  C7   C6   C3   C4      0.00   0.0  0
 CQ7  CONST_11  O1   C6   C3   C4    180.00   0.0  0
 CQ7  CONST_14  C6   C7   C8   C5      0.00   0.0  0
 CQ7  CONST_15  C6   C3   C4   C5      0.00   0.0  0
 CQ7  CONST_16  N1   C3   C4   C5    180.00   0.0  0
 CQ7  CONST_17  C9   C8   C7   C6    180.00   0.0  0
 CQ7  CONST_18  N1   C2   O1   C6      0.00   0.0  0
 CQ7  CONST_19  C7   C6   C3   N1    180.00   0.0  0
 CQ7  CONST_20  O1   C6   C3   N1      0.00   0.0  0
 CQ7  CONST_21  C19  N6   C11  N2    180.00   0.0  0
 CQ7  CONST_22  C13  C12  C11  N2    180.00   0.0  0
 CQ7  CONST_23  C9   C12  C11  N2      0.00   0.0  0
 CQ7  CONST_24  C12  C9   C10  N2      0.00   0.0  0
 CQ7  CONST_25  C8   C9   C10  N2    180.00   0.0  0
 CQ7  CONST_26  C11  N6   C19  N3      0.00   0.0  0
 CQ7  CONST_27  C11  C12  C13  N3      0.00   0.0  0
 CQ7  CONST_28  C9   C12  C13  N3    180.00   0.0  0
 CQ7  CONST_29  C8   C7   C6   O1    180.00   0.0  0
 CQ7  CONST_32  C11  C12  C9   C8    180.00   0.0  0
 CQ7  CONST_33  C13  C12  C9   C8      0.00   0.0  0
 CQ7  CONST_34  N6   C11  C12  C9    180.00   0.0  0
 CQ7  CONST_35  C11  N2   C10  C9      0.00   0.0  0
 CQ7  CONST_36  N6   C11  N2   C10   180.00   0.0  0
 CQ7  CONST_37  C12  C11  N2   C10     0.00   0.0  0
 CQ7  CONST_38  C11  C12  C9   C10     0.00   0.0  0
 CQ7  CONST_39  C13  C12  C9   C10   180.00   0.0  0
 CQ7  CONST_40  C19  N6   C11  C12     0.00   0.0  0
 CQ7  CONST_41  C19  N3   C13  C12     0.00   0.0  0
 CQ7  CONST_42  N6   C19  N3   C13     0.00   0.0  0
 CQ7  CONST_43  N6   C11  C12  C13     0.00   0.0  0
 CQ7  CONST_44  C24  C23  C22  C21     0.00   0.0  0
 CQ7  CONST_45  C24  C25  C20  C21     0.00   0.0  0
 CQ7  CONST_46  C25  C20  C21  C22     0.00   0.0  0
 CQ7  CONST_47  C25  C24  C23  C22     0.00   0.0  0
 CQ7  CONST_48  C20  C21  C22  C23     0.00   0.0  0
 CQ7  CONST_49  C20  C25  C24  C23     0.00   0.0  0
 CQ7  CONST_50  C3   N1   C2   C1    180.00   0.0  0
 CQ7  CONST_51  C6   O1   C2   C1    180.00   0.0  0
 CQ7  CONST_52  O2   C13  C12  C9      0.00   0.0  0
 CQ7  CONST_53  N4   C19  N6   C11   180.00   0.0  0
 CQ7  CONST_54  O2   C13  C12  C11   180.00   0.0  0
 CQ7  CONST_55  N4   C19  N3   C13   180.00   0.0  0
 CQ7  CONST_56  C19  N3   C13  O2    180.00   0.0  0
 CQ7  CONST_57  C23  C22  C21  O4    180.00   0.0  0
 CQ7  CONST_58  C25  C20  C21  O4    180.00   0.0  0
 CQ7  CONST_59  C26  C23  C22  C21   180.00   0.0  0
 CQ7  CONST_60  N4   C20  C21  C22   180.00   0.0  0
 CQ7  CONST_61  C25  C24  C23  C26   180.00   0.0  0
 CQ7  CONST_62  N4   C20  C25  C24   180.00   0.0  0
 CQ7  CONST_63  H5   C5   C4   C3    180.00   0.0  0
 CQ7  CONST_64  H7   C7   C6   C3    180.00   0.0  0
 CQ7  CONST_65  H4   C4   C3   C6    180.00   0.0  0
 CQ7  CONST_66  H8   C10  C9   C8      0.00   0.0  0
 CQ7  CONST_67  H6   N2   C10  C9    180.00   0.0  0
 CQ7  CONST_68  H21  C25  C20  C21   180.00   0.0  0
 CQ7  CONST_69  H20  C24  C23  C22   180.00   0.0  0
 CQ7  CONST_70  H15  C22  C23  C24   180.00   0.0  0
 CQ7  CONST_71  C27  N5   C26  C23   180.00   0.0  0
 CQ7  CONST_72  H16  N5   C26  C23     0.00   0.0  0
 CQ7  CONST_73  C27  N5   C26  O3      0.00   0.0  0
 CQ7  Var_01    C17  C16  C15  C14    23.61  30.0  1
 CQ7  Var_02    C16  C17  C18  C14   -26.33  30.0  1
 CQ7  Var_03    C18  C17  C16  C15     1.73  30.0  1
 CQ7  Var_04    C20  N4   C19  N3    179.32  30.0  1
 CQ7  Var_05    C19  N4   C20  C21   179.57  30.0  2
 CQ7  Var_06    C22  C21  O4   C28    -0.72  30.0  2
 CQ7  Var_07    O3   C26  C23  C22   -18.64  30.0  2
 CQ7  Var_08    H1   C1   C2   N1    121.20  30.0  2
 CQ7  Var_09    H12  C28  O4   C21  -178.84  30.0  3
 CQ7  Var_10    H17  C27  N5   C26   -56.06  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
 CQ7  chir_01  C14  C15  O2  C18  negativ

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
 CQ7  plan-1  C21  0.020
 CQ7  plan-1  C22  0.020
 CQ7  plan-1  C23  0.020
 CQ7  plan-1  C26  0.020
 CQ7  plan-1  C24  0.020
 CQ7  plan-1  C25  0.020
 CQ7  plan-1  C20  0.020
 CQ7  plan-1  H15  0.020
 CQ7  plan-1  H20  0.020
 CQ7  plan-1  H21  0.020
 CQ7  plan-1  N4   0.020
 CQ7  plan-1  O4   0.020
 CQ7  plan-2  C1   0.020
 CQ7  plan-2  C2   0.020
 CQ7  plan-2  C3   0.020
 CQ7  plan-2  C4   0.020
 CQ7  plan-2  C5   0.020
 CQ7  plan-2  C6   0.020
 CQ7  plan-2  N1   0.020
 CQ7  plan-2  O1   0.020
 CQ7  plan-2  C7   0.020
 CQ7  plan-2  C8   0.020
 CQ7  plan-2  C9   0.020
 CQ7  plan-2  H4   0.020
 CQ7  plan-2  H5   0.020
 CQ7  plan-2  H7   0.020
 CQ7  plan-3  N2   0.020
 CQ7  plan-3  N3   0.020
 CQ7  plan-3  C8   0.020
 CQ7  plan-3  C9   0.020
 CQ7  plan-3  C10  0.020
 CQ7  plan-3  C11  0.020
 CQ7  plan-3  C12  0.020
 CQ7  plan-3  C13  0.020
 CQ7  plan-3  O2   0.020
 CQ7  plan-3  C19  0.020
 CQ7  plan-3  N6   0.020
 CQ7  plan-3  H6   0.020
 CQ7  plan-3  H8   0.020
 CQ7  plan-3  N4   0.020
 CQ7  plan-4  C23  0.020
 CQ7  plan-4  C26  0.020
 CQ7  plan-4  O3   0.020
 CQ7  plan-4  N5   0.020
 CQ7  plan-4  C27  0.020
 CQ7  plan-4  H16  0.020

