# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 01:12:25 2021
#   Inital geometry file: a 170 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OCC(=O)NC5CCCC5
#
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
 Q8B  Q8B  'None                     '  ligand  73  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q8B
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
 Q8B  O3   O  O2    0  -0.455  34.5173  34.8796  20.3185
 Q8B  C4   C  CH2   0  -0.292  36.2806  28.1407  20.5487
 Q8B  C5   C  CH3   0  -0.513  33.8081  28.0888  20.3390
 Q8B  O4   O  O     0  -0.460  36.9360  35.8083  21.2188
 Q8B  C6   C  C     0   0.496  35.0444  30.1795  20.8426
 Q8B  N1   N  NT    0  -0.446  37.2088  28.7159  16.8811
 Q8B  C7   C  CH2   0  -0.315  33.7713  30.9922  20.5795
 Q8B  C8   C  CR6   0   0.351  34.7844  32.7547  19.3866
 Q8B  N2   N  NT    0  -0.456  35.0157  28.8615  20.5341
 Q8B  C9   C  CR16  0  -0.472  35.2451  31.9253  18.3810
 Q8B  C10  C  CR6   0   0.365  35.9682  32.4268  17.2888
 Q8B  C11  C  CR16  0  -0.318  36.2024  33.7911  17.2130
 Q8B  C12  C  CR16  0  -0.345  35.7251  34.6286  18.2199
 Q8B  N3   N  NH1   0  -0.632  36.6015  37.7983  20.1846
 Q8B  C13  C  CR6   0   0.300  35.0275  34.1367  19.3064
 Q8B  C14  C  CH2   0  -0.307  34.7590  36.2516  20.3114
 Q8B  C15  C  C     0   0.506  36.2190  36.5828  20.6161
 Q8B  N4   N  NH1   0  -0.805  36.4179  31.4768  16.3702
 Q8B  C26  C  CH2   0  -0.366  36.5867  28.2638  15.6406
 Q8B  C25  C  CR5   0  -0.034  37.0178  29.0559  14.4512
 Q8B  C27  C  CR56  0  -0.125  37.0269  30.4809  14.2851
 Q8B  C23  C  CR56  0   0.485  37.4223  30.7450  12.9682
 Q8B  N7   N  NR15  0  -0.651  37.6637  29.5578  12.3656
 Q8B  C24  C  CR15  0  -0.019  37.4238  28.5428  13.2536
 Q8B  N6   N  N     0  -0.432  37.5188  31.9515  12.4056
 Q8B  C22  C  CR16  0   0.063  37.1860  32.9204  13.2306
 Q8B  N5   N  N     0  -0.470  36.8170  32.8277  14.5073
 Q8B  C21  C  CR6   0   0.470  36.7498  31.6244  15.0667
 Q8B  O2   O  O2    0  -0.448  34.0709  32.3526  20.4580
 Q8B  O1   O  O     0  -0.424  36.0415  30.7376  21.2522
 Q8B  C3   C  CH2   0  -0.474  37.1715  28.5085  19.3652
 Q8B  C2   C  CH2   0  -0.249  36.6009  28.0550  18.0283
 Q8B  C16  C  CH1   0  -0.067  37.8814  38.4003  20.4690
 Q8B  C20  C  CH2   0  -0.423  37.8720  39.4404  21.5890
 Q8B  C19  C  CH2   0  -0.448  39.2234  40.1288  21.4193
 Q8B  C18  C  CH2   0  -0.438  39.4811  40.1442  19.8943
 Q8B  C17  C  CH2   0  -0.440  38.4575  39.1719  19.2794
 Q8B  H1   H  HCH2  0   0.232  36.0553  27.0729  20.5388
 Q8B  H2   H  HCH2  0   0.265  36.8135  28.3376  21.4793
 Q8B  H3   H  HCH3  0   0.252  32.9168  28.7072  20.3805
 Q8B  H4   H  HCH3  0   0.229  33.8095  27.5788  19.3747
 Q8B  H5   H  HCH3  0   0.246  33.7085  27.3322  21.1188
 Q8B  H7   H  HCH2  0   0.289  33.0885  30.9032  21.4272
 Q8B  H8   H  HCH2  0   0.232  33.2331  30.6326  19.6955
 Q8B  H9   H  HCR6  0   0.254  35.0550  30.8594  18.4085
 Q8B  H10  H  HCR6  0   0.275  36.7452  34.2129  16.3840
 Q8B  H11  H  HCR6  0   0.247  35.9345  35.6856  18.1217
 Q8B  H12  H  HNH1  0   0.364  35.9188  38.3718  19.7152
 Q8B  H13  H  HCH2  0   0.220  34.4246  36.7251  19.3794
 Q8B  H14  H  HCH2  0   0.291  34.1469  36.6741  21.1117
 Q8B  H15  H  HNH1  0   0.428  36.5855  30.5318  16.7369
 Q8B  H16  H  HCH3  0   0.238  39.1075  29.0216  17.7173
 Q8B  H17  H  HCH3  0   0.193  38.9656  27.5131  16.7960
 Q8B  H18  H  HCH3  0   0.254  39.0500  29.0718  15.9624
 Q8B  H19  H  HCH2  0   0.239  35.5029  28.3533  15.7706
 Q8B  H20  H  HCH2  0   0.217  36.7825  27.1957  15.4562
 Q8B  H21  H  HNR5  0   0.386  37.9521  29.4381  11.4111
 Q8B  H22  H  HCR5  0   0.261  37.5594  27.5163  12.9571
 Q8B  H23  H  HCR6  0   0.219  37.2227  33.9280  12.8301
 Q8B  H24  H  HCH2  0   0.233  38.1507  28.0554  19.5373
 Q8B  H25  H  HCH2  0   0.256  37.3271  29.5896  19.3595
 Q8B  H26  H  HCH2  0   0.218  35.5302  28.2809  17.9880
 Q8B  H27  H  HCH2  0   0.199  36.6868  26.9580  17.9475
 Q8B  H28  H  HCH1  0   0.251  38.5618  37.5916  20.7427
 Q8B  H29  H  HCH2  0   0.206  37.0541  40.1486  21.4218
 Q8B  H30  H  HCH2  0   0.240  37.7267  38.9990  22.5754
 Q8B  H31  H  HCH2  0   0.224  39.9974  39.5479  21.9250
 Q8B  H32  H  HCH2  0   0.232  39.2449  41.1259  21.8579
 Q8B  H33  H  HCH2  0   0.231  40.5032  39.8405  19.6691
 Q8B  H34  H  HCH2  0   0.227  39.3597  41.1456  19.4815
 Q8B  H35  H  HCH2  0   0.207  37.6544  39.7290  18.7869
 Q8B  H36  H  HCH2  0   0.243  38.8892  38.5113  18.5273
 Q8B  C1   C  CH3   0  -0.512  38.6516  28.5662  16.8403

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
 Q8B  N6   C23  aromatic  1.335  0.020  1.335
 Q8B  N6   C22  aromatic  1.315  0.020  1.315
 Q8B  N7   C23  aromatic  1.353  0.020  1.353
 Q8B  N7   C24  aromatic  1.370  0.020  1.370
 Q8B  C23  C27  single    1.400  0.020  1.400
 Q8B  C22  N5   aromatic  1.332  0.020  1.332
 Q8B  C24  C25  single    1.365  0.020  1.365
 Q8B  C27  C25  aromatic  1.435  0.020  1.435
 Q8B  C27  C21  aromatic  1.413  0.020  1.413
 Q8B  N5   C21  single    1.329  0.020  1.329
 Q8B  C25  C26  single    1.493  0.020  1.493
 Q8B  C21  N4   single    1.353  0.020  1.353
 Q8B  C26  N1   single    1.460  0.020  1.460
 Q8B  N4   C10  single    1.396  0.020  1.396
 Q8B  C1   N1   single    1.451  0.020  1.451
 Q8B  N1   C2   single    1.457  0.020  1.457
 Q8B  C11  C10  single    1.386  0.020  1.386
 Q8B  C11  C12  aromatic  1.394  0.020  1.394
 Q8B  C10  C9   aromatic  1.403  0.020  1.403
 Q8B  C12  C13  aromatic  1.382  0.020  1.382
 Q8B  C2   C3   single    1.523  0.020  1.523
 Q8B  C9   C8   aromatic  1.383  0.020  1.383
 Q8B  C13  C8   single    1.406  0.020  1.406
 Q8B  C13  O3   single    1.355  0.020  1.355
 Q8B  C8   O2   single    1.349  0.020  1.349
 Q8B  C3   C4   single    1.526  0.020  1.526
 Q8B  C14  O3   single    1.393  0.020  1.393
 Q8B  C14  C15  single    1.528  0.020  1.528
 Q8B  C17  C18  single    1.540  0.020  1.540
 Q8B  C17  C16  single    1.530  0.020  1.530
 Q8B  O2   C7   single    1.398  0.020  1.398
 Q8B  C5   N2   single    1.447  0.020  1.447
 Q8B  C18  C19  single    1.547  0.020  1.547
 Q8B  C7   C6   single    1.533  0.020  1.533
 Q8B  N2   C4   single    1.456  0.020  1.456
 Q8B  N2   C6   single    1.354  0.020  1.354
 Q8B  N3   C15  single    1.345  0.020  1.345
 Q8B  N3   C16  single    1.443  0.020  1.443
 Q8B  C15  O4   double    1.215  0.020  1.215
 Q8B  C6   O1   double    1.214  0.020  1.214
 Q8B  C16  C20  single    1.528  0.020  1.528
 Q8B  C19  C20  single    1.526  0.020  1.526
 Q8B  C4   H1   single    0.970  0.020  1.090
 Q8B  C4   H2   single    0.970  0.020  1.090
 Q8B  C5   H3   single    0.970  0.020  1.090
 Q8B  C5   H4   single    0.970  0.020  1.090
 Q8B  C5   H5   single    0.970  0.020  1.090
 Q8B  C7   H7   single    0.970  0.020  1.090
 Q8B  C7   H8   single    0.970  0.020  1.090
 Q8B  C9   H9   single    0.930  0.020  1.080
 Q8B  C11  H10  single    0.930  0.020  1.080
 Q8B  C12  H11  single    0.930  0.020  1.080
 Q8B  N3   H12  single    0.860  0.020  1.020
 Q8B  C14  H13  single    0.970  0.020  1.090
 Q8B  C14  H14  single    0.970  0.020  1.090
 Q8B  N4   H15  single    0.860  0.020  1.020
 Q8B  C1   H16  single    0.970  0.020  1.090
 Q8B  C1   H17  single    0.970  0.020  1.090
 Q8B  C1   H18  single    0.970  0.020  1.090
 Q8B  C26  H19  single    0.970  0.020  1.090
 Q8B  C26  H20  single    0.970  0.020  1.090
 Q8B  N7   H21  single    0.860  0.020  1.020
 Q8B  C24  H22  single    0.930  0.020  1.080
 Q8B  C22  H23  single    0.930  0.020  1.080
 Q8B  C3   H24  single    0.970  0.020  1.090
 Q8B  C3   H25  single    0.970  0.020  1.090
 Q8B  C2   H26  single    0.970  0.020  1.090
 Q8B  C2   H27  single    0.970  0.020  1.090
 Q8B  C16  H28  single    0.970  0.020  1.090
 Q8B  C20  H29  single    0.970  0.020  1.090
 Q8B  C20  H30  single    0.970  0.020  1.090
 Q8B  C19  H31  single    0.970  0.020  1.090
 Q8B  C19  H32  single    0.970  0.020  1.090
 Q8B  C18  H33  single    0.970  0.020  1.090
 Q8B  C18  H34  single    0.970  0.020  1.090
 Q8B  C17  H35  single    0.970  0.020  1.090
 Q8B  C17  H36  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
 Q8B  C14  O3   C13  118.08  3.000
 Q8B  H2   C4   H1   106.58  3.000
 Q8B  H2   C4   C3   109.45  3.000
 Q8B  H1   C4   C3   110.44  3.000
 Q8B  H2   C4   N2   110.11  3.000
 Q8B  H1   C4   N2   107.76  3.000
 Q8B  C3   C4   N2   112.33  3.000
 Q8B  H5   C5   H4   107.92  3.000
 Q8B  H5   C5   H3   107.02  3.000
 Q8B  H4   C5   H3   107.53  3.000
 Q8B  H5   C5   N2   110.50  3.000
 Q8B  H4   C5   N2   111.58  3.000
 Q8B  H3   C5   N2   112.08  3.000
 Q8B  O1   C6   N2   122.81  3.000
 Q8B  O1   C6   C7   119.75  3.000
 Q8B  N2   C6   C7   117.34  3.000
 Q8B  C2   N1   C26  110.54  3.000
 Q8B  C2   N1   C1   112.97  3.000
 Q8B  C26  N1   C1   111.59  3.000
 Q8B  H8   C7   H7   107.00  3.000
 Q8B  H8   C7   O2   110.76  3.000
 Q8B  H7   C7   O2   106.30  3.000
 Q8B  H8   C7   C6   111.86  3.000
 Q8B  H7   C7   C6   110.04  3.000
 Q8B  O2   C7   C6   110.66  3.000
 Q8B  O2   C8   C13  115.47  3.000
 Q8B  O2   C8   C9   125.12  3.000
 Q8B  C13  C8   C9   119.38  3.000
 Q8B  C6   N2   C5   124.63  3.000
 Q8B  C6   N2   C4   117.47  3.000
 Q8B  C5   N2   C4   117.51  3.000
 Q8B  H9   C9   C10  117.52  3.000
 Q8B  H9   C9   C8   120.89  3.000
 Q8B  C10  C9   C8   121.58  3.000
 Q8B  N4   C10  C11  125.41  3.000
 Q8B  C11  C10  C9   118.78  3.000
 Q8B  N4   C10  C9   115.80  3.000
 Q8B  H10  C11  C12  119.56  3.000
 Q8B  H10  C11  C10  120.84  3.000
 Q8B  C12  C11  C10  119.60  3.000
 Q8B  H11  C12  C13  121.12  3.000
 Q8B  H11  C12  C11  117.07  3.000
 Q8B  C13  C12  C11  121.81  3.000
 Q8B  H12  N3   C16  117.09  3.000
 Q8B  H12  N3   C15  118.10  3.000
 Q8B  C16  N3   C15  124.47  3.000
 Q8B  C12  C13  C8   118.83  3.000
 Q8B  C8   C13  O3   115.55  3.000
 Q8B  C12  C13  O3   125.61  3.000
 Q8B  H14  C14  H13  106.53  3.000
 Q8B  H14  C14  C15  107.79  3.000
 Q8B  H13  C14  C15  111.53  3.000
 Q8B  H14  C14  O3   106.25  3.000
 Q8B  H13  C14  O3   112.11  3.000
 Q8B  C15  C14  O3   112.23  3.000
 Q8B  C14  C15  N3   113.80  3.000
 Q8B  N3   C15  O4   124.54  3.000
 Q8B  C14  C15  O4   121.64  3.000
 Q8B  H15  N4   C21  113.83  3.000
 Q8B  H15  N4   C10  116.34  3.000
 Q8B  C21  N4   C10  129.69  3.000
 Q8B  H20  C26  H19  105.97  3.000
 Q8B  H20  C26  C25  109.26  3.000
 Q8B  H19  C26  C25  109.70  3.000
 Q8B  H20  C26  N1   111.52  3.000
 Q8B  H19  C26  N1   107.19  3.000
 Q8B  C25  C26  N1   112.94  3.000
 Q8B  C24  C25  C27  105.66  3.000
 Q8B  C27  C25  C26  128.41  3.000
 Q8B  C24  C25  C26  125.85  3.000
 Q8B  C21  C27  C23  115.03  3.000
 Q8B  C21  C27  C25  137.62  3.000
 Q8B  C23  C27  C25  107.34  3.000
 Q8B  N6   C23  N7   126.34  3.000
 Q8B  N7   C23  C27  107.68  3.000
 Q8B  N6   C23  C27  125.97  3.000
 Q8B  H21  N7   C24  125.32  3.000
 Q8B  H21  N7   C23  125.39  3.000
 Q8B  C24  N7   C23  109.28  3.000
 Q8B  H22  C24  N7   120.37  3.000
 Q8B  H22  C24  C25  129.60  3.000
 Q8B  N7   C24  C25  110.02  3.000
 Q8B  C22  N6   C23  112.53  3.000
 Q8B  H23  C22  N5   115.33  3.000
 Q8B  H23  C22  N6   116.36  3.000
 Q8B  N5   C22  N6   128.31  3.000
 Q8B  C21  N5   C22  118.72  3.000
 Q8B  N5   C21  C27  119.36  3.000
 Q8B  N5   C21  N4   121.11  3.000
 Q8B  C27  C21  N4   119.53  3.000
 Q8B  C8   O2   C7   118.19  3.000
 Q8B  H25  C3   H24  106.48  3.000
 Q8B  H25  C3   C2   110.10  3.000
 Q8B  H24  C3   C2   110.52  3.000
 Q8B  H25  C3   C4   109.01  3.000
 Q8B  H24  C3   C4   107.53  3.000
 Q8B  C2   C3   C4   112.97  3.000
 Q8B  H27  C2   H26  106.17  3.000
 Q8B  H27  C2   C3   109.34  3.000
 Q8B  H26  C2   C3   109.71  3.000
 Q8B  H27  C2   N1   111.16  3.000
 Q8B  H26  C2   N1   106.58  3.000
 Q8B  C3   C2   N1   113.57  3.000
 Q8B  H28  C16  C17  109.50  3.000
 Q8B  H28  C16  C20  108.92  3.000
 Q8B  C17  C16  C20  103.22  3.000
 Q8B  H28  C16  N3   107.05  3.000
 Q8B  C20  C16  N3   115.02  3.000
 Q8B  C17  C16  N3   113.02  3.000
 Q8B  H30  C20  H29  107.48  3.000
 Q8B  H30  C20  C19  113.65  3.000
 Q8B  H29  C20  C19  110.66  3.000
 Q8B  H30  C20  C16  112.84  3.000
 Q8B  H29  C20  C16  109.45  3.000
 Q8B  C19  C20  C16  102.71  3.000
 Q8B  H32  C19  H31  106.65  3.000
 Q8B  H32  C19  C18  112.61  3.000
 Q8B  H31  C19  C18  110.11  3.000
 Q8B  H32  C19  C20  112.68  3.000
 Q8B  H31  C19  C20  109.65  3.000
 Q8B  C18  C19  C20  105.17  3.000
 Q8B  H34  C18  H33  106.40  3.000
 Q8B  H34  C18  C17  110.78  3.000
 Q8B  H33  C18  C17  111.40  3.000
 Q8B  H34  C18  C19  111.35  3.000
 Q8B  H33  C18  C19  110.93  3.000
 Q8B  C17  C18  C19  106.06  3.000
 Q8B  H36  C17  H35  106.77  3.000
 Q8B  H36  C17  C18  113.26  3.000
 Q8B  H35  C17  C18  110.25  3.000
 Q8B  H36  C17  C16  112.32  3.000
 Q8B  H35  C17  C16  109.28  3.000
 Q8B  C18  C17  C16  104.96  3.000
 Q8B  H18  C1   H17  107.92  3.000
 Q8B  H18  C1   H16  107.60  3.000
 Q8B  H17  C1   H16  108.27  3.000
 Q8B  H18  C1   N1   109.79  3.000
 Q8B  H17  C1   N1   112.57  3.000
 Q8B  H16  C1   N1   110.53  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
 Q8B  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 Q8B  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 Q8B  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 Q8B  CONST_04  C12  C13  C8   C9      0.00   0.0  0
 Q8B  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 Q8B  CONST_06  C13  C8   C9   C10     0.00   0.0  0
 Q8B  CONST_07  C23  N7   C24  C25     0.00   0.0  0
 Q8B  CONST_08  N6   C23  C27  C25   180.00   0.0  0
 Q8B  CONST_09  N7   C23  C27  C25     0.00   0.0  0
 Q8B  CONST_10  N5   C21  C27  C25   180.00   0.0  0
 Q8B  CONST_11  C22  N6   C23  C27     0.00   0.0  0
 Q8B  CONST_12  C24  N7   C23  C27     0.00   0.0  0
 Q8B  CONST_13  N7   C24  C25  C27     0.00   0.0  0
 Q8B  CONST_14  C22  N5   C21  C27     0.00   0.0  0
 Q8B  CONST_15  N5   C22  N6   C23     0.00   0.0  0
 Q8B  CONST_16  C24  C25  C27  C23     0.00   0.0  0
 Q8B  CONST_17  N5   C21  C27  C23     0.00   0.0  0
 Q8B  CONST_18  C22  N6   C23  N7    180.00   0.0  0
 Q8B  CONST_19  C21  C27  C23  N7    180.00   0.0  0
 Q8B  CONST_20  N6   C23  N7   C24   180.00   0.0  0
 Q8B  CONST_21  C21  C27  C25  C24   180.00   0.0  0
 Q8B  CONST_22  C21  C27  C23  N6      0.00   0.0  0
 Q8B  CONST_23  C21  N5   C22  N6      0.00   0.0  0
 Q8B  CONST_24  C7   C6   N2   C4    180.00   0.0  0
 Q8B  CONST_25  C11  C12  C13  O3    180.00   0.0  0
 Q8B  CONST_26  C9   C8   C13  O3    180.00   0.0  0
 Q8B  CONST_27  O2   C8   C13  O3      0.00   0.0  0
 Q8B  CONST_28  O1   C6   N2   C4      0.00   0.0  0
 Q8B  CONST_30  H11  C12  C13  C8    180.00   0.0  0
 Q8B  CONST_31  H10  C11  C10  C9    180.00   0.0  0
 Q8B  CONST_32  H9   C9   C10  C11   180.00   0.0  0
 Q8B  CONST_33  H22  C24  C25  C26     0.00   0.0  0
 Q8B  CONST_34  H21  N7   C24  C25   180.00   0.0  0
 Q8B  CONST_35  H23  C22  N6   C23   180.00   0.0  0
 Q8B  CONST_36  O1   C6   N2   C5    180.00   0.0  0
 Q8B  CONST_37  C16  N3   C15  O4      0.00   0.0  0
 Q8B  CONST_38  C16  N3   C15  C14   180.00   0.0  0
 Q8B  CONST_39  H12  N3   C15  O4    180.00   0.0  0
 Q8B  Var_01    N1   C2   C3   C4    163.09  30.0  1
 Q8B  Var_02    C3   C4   N2   C6    -72.59  30.0  1
 Q8B  Var_03    C24  C25  C26  N1    132.81  30.0  1
 Q8B  Var_04    C9   C8   O2   C7      0.36  30.0  1
 Q8B  Var_05    C2   C3   C4   N2    -66.82  30.0  1
 Q8B  Var_06    O2   C7   C6   N2   -157.84  30.0  1
 Q8B  Var_07    C21  N4   C10  C9    156.98  30.0  1
 Q8B  Var_08    C27  C21  N4   C10  -172.31  30.0  1
 Q8B  Var_09    C3   C2   N1   C26  -178.27  30.0  1
 Q8B  Var_10    C2   N1   C26  C25   171.10  30.0  1
 Q8B  Var_11    C19  C18  C17  C16   -12.74  30.0  1
 Q8B  Var_12    C18  C19  C20  C16    34.67  30.0  1
 Q8B  Var_13    C17  C18  C19  C20   -13.61  30.0  1
 Q8B  Var_14    H7   C7   O2   C8   -172.74  30.0  1
 Q8B  Var_15    H3   C5   N2   C4    177.85  30.0  3
 Q8B  Var_16    H16  C1   N1   C26   172.87  30.0  3
 Q8B  Var_17    C15  C14  O3   C13   -70.69  30.0  1
 Q8B  Var_18    N3   C15  C14  O3    158.51  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
 Q8B  chir_01  C16  C17  N3  C20  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
 Q8B  plan-1  N4   0.020
 Q8B  plan-1  C26  0.020
 Q8B  plan-1  C25  0.020
 Q8B  plan-1  C27  0.020
 Q8B  plan-1  C23  0.020
 Q8B  plan-1  N7   0.020
 Q8B  plan-1  C24  0.020
 Q8B  plan-1  N6   0.020
 Q8B  plan-1  C22  0.020
 Q8B  plan-1  N5   0.020
 Q8B  plan-1  C21  0.020
 Q8B  plan-1  H21  0.020
 Q8B  plan-1  H22  0.020
 Q8B  plan-1  H23  0.020
 Q8B  plan-2  O3   0.020
 Q8B  plan-2  C8   0.020
 Q8B  plan-2  C9   0.020
 Q8B  plan-2  C10  0.020
 Q8B  plan-2  C11  0.020
 Q8B  plan-2  C12  0.020
 Q8B  plan-2  C13  0.020
 Q8B  plan-2  N4   0.020
 Q8B  plan-2  O2   0.020
 Q8B  plan-2  H9   0.020
 Q8B  plan-2  H10  0.020
 Q8B  plan-2  H11  0.020
 Q8B  plan-3  C4   0.020
 Q8B  plan-3  C5   0.020
 Q8B  plan-3  C6   0.020
 Q8B  plan-3  C7   0.020
 Q8B  plan-3  N2   0.020
 Q8B  plan-3  O1   0.020
 Q8B  plan-4  O4   0.020
 Q8B  plan-4  N3   0.020
 Q8B  plan-4  C14  0.020
 Q8B  plan-4  C15  0.020
 Q8B  plan-4  C16  0.020
 Q8B  plan-4  H12  0.020

