# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:27:26 2021
#   Inital geometry file: a 159 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45
#
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
 Q8T  Q8T  'None                     '  ligand  69  35  .  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_Q8T
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
 Q8T  C4   C  CH2   0  -0.315   -2.0377   0.8805  18.0190
 Q8T  C5   C  CH3   0  -0.560   -2.3496  -1.5884  17.6438
 Q8T  C6   C  C     0   0.507   -4.2326  -0.0945  18.1256
 Q8T  N1   N  NT    0  -0.448   -2.0955   1.7374  14.2934
 Q8T  C7   C  CH2   0  -0.334   -5.1434  -1.2738  17.7818
 Q8T  C8   C  CR6   0   0.387   -6.6472  -0.0704  16.4076
 Q8T  N2   N  NT    0  -0.448   -2.9103  -0.2856  17.9588
 Q8T  C9   C  CR16  0  -0.481   -5.6662   0.2272  15.4769
 Q8T  C10  C  CR6   0   0.365   -5.9547   0.9730  14.3258
 Q8T  C11  C  CR16  0  -0.325   -7.2599   1.3961  14.1123
 Q8T  C12  C  CR16  0  -0.318   -8.2328   1.1113  15.0664
 Q8T  N3   N  NT    0  -0.496   -8.9253   0.1084  17.2085
 Q8T  C13  C  CR6   0   0.213   -7.9637   0.3992  16.2268
 Q8T  C14  C  CH2   0  -0.305   -8.7717   0.8530  18.4527
 Q8T  C15  C  CH2   0  -0.283   -9.6343   0.2340  19.5344
 Q8T  N4   N  NT    0  -0.413  -11.0234   0.1944  19.1231
 Q8T  C1   C  CH3   0  -0.527   -1.7641   3.1507  14.2256
 Q8T  C24  C  CH2   0  -0.382   -1.5900   1.0123  13.1317
 Q8T  C23  C  CR5   0  -0.031   -2.1958   1.4744  11.8475
 Q8T  C25  C  CR56  0  -0.124   -3.5825   1.6376  11.5186
 Q8T  C21  C  CR56  0   0.482   -3.6506   1.9950  10.1663
 Q8T  N8   N  NR15  0  -0.664   -2.3861   2.0699   9.6935
 Q8T  C22  C  CR15  0  -0.061   -1.5100   1.7597  10.7021
 Q8T  N7   N  N     0  -0.452   -4.7701   2.2000   9.4655
 Q8T  C20  C  CR16  0   0.042   -5.8576   2.0223  10.1841
 Q8T  N6   N  N     0  -0.485   -5.9491   1.7088  11.4769
 Q8T  C19  C  CR6   0   0.461   -4.8294   1.5324  12.1748
 Q8T  N5   N  NH1   0  -0.800   -4.8655   1.2484  13.4954
 Q8T  C18  C  CH2   0  -0.309  -10.3111   0.0916  16.7895
 Q8T  C17  C  CH2   0  -0.278  -11.1603  -0.5371  17.8796
 Q8T  C16  C  CH3   0  -0.516  -11.8727  -0.3468  20.1584
 Q8T  O2   O  O2    0  -0.461   -6.4417  -0.8300  17.5068
 Q8T  O1   O  O     0  -0.475   -4.7164   0.9621  18.4978
 Q8T  C3   C  CH2   0  -0.476   -2.1573   1.7725  16.7853
 Q8T  C2   C  CH2   0  -0.260   -1.6171   1.1145  15.5221
 Q8T  H1   H  HCH2  0   0.251   -1.0134   0.5257  18.1333
 Q8T  H2   H  HCH2  0   0.263   -2.2676   1.4624  18.9116
 Q8T  H3   H  HCH3  0   0.267   -2.8176  -2.3771  18.2312
 Q8T  H4   H  HCH3  0   0.244   -2.4341  -1.8476  16.5857
 Q8T  H5   H  HCH3  0   0.272   -1.2932  -1.5879  17.8999
 Q8T  H7   H  HCH2  0   0.308   -5.2218  -1.9427  18.6424
 Q8T  H8   H  HCH2  0   0.257   -4.7460  -1.8683  16.9526
 Q8T  H9   H  HCR6  0   0.263   -4.6506  -0.1304  15.5973
 Q8T  H10  H  HCR6  0   0.266   -7.5233   1.9596  13.2327
 Q8T  H11  H  HCR6  0   0.262   -9.2354   1.4786  14.8891
 Q8T  H12  H  HCH2  0   0.255   -7.7302   0.8401  18.7708
 Q8T  H13  H  HCH2  0   0.204   -9.0606   1.9068  18.3127
 Q8T  H14  H  HCH2  0   0.190   -9.2475  -0.7744  19.7643
 Q8T  H15  H  HCH2  0   0.234   -9.5484   0.8314  20.4455
 Q8T  H17  H  HCH3  0   0.248   -2.2489   3.6962  15.0331
 Q8T  H18  H  HCH3  0   0.206   -0.6815   3.3290  14.2906
 Q8T  H19  H  HCH3  0   0.251   -2.1185   3.5741  13.2865
 Q8T  H20  H  HCH2  0   0.255   -1.8241  -0.0462  13.2857
 Q8T  H21  H  HCH2  0   0.234   -0.4936   1.0789  13.0567
 Q8T  H22  H  HNR5  0   0.412   -2.1305   2.3018   8.7474
 Q8T  H23  H  HCR5  0   0.291   -0.4464   1.7562  10.5252
 Q8T  H24  H  HCR6  0   0.245   -6.8036   2.1536   9.6687
 Q8T  H25  H  HNH1  0   0.429   -3.9488   1.3103  13.9575
 Q8T  H26  H  HCH2  0   0.202  -10.6993   1.1003  16.5763
 Q8T  H27  H  HCH2  0   0.246  -10.4063  -0.4984  15.8758
 Q8T  H28  H  HCH2  0   0.236  -12.2076  -0.5209  17.5678
 Q8T  H29  H  HCH2  0   0.189  -10.8697  -1.5962  17.9953
 Q8T  H30  H  HCH3  0   0.232  -11.7997   0.2627  21.0608
 Q8T  H31  H  HCH3  0   0.231  -12.9140  -0.3344  19.8326
 Q8T  H32  H  HCH3  0   0.190  -11.6191  -1.3834  20.4317
 Q8T  H33  H  HCH2  0   0.247   -1.6172   2.6983  16.9963
 Q8T  H34  H  HCH2  0   0.241   -3.2035   2.0517  16.6403
 Q8T  H35  H  HCH2  0   0.230   -1.9270   0.0663  15.4843
 Q8T  H36  H  HCH2  0   0.216   -0.5157   1.1063  15.5603

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
 Q8T  N7   C21  aromatic  1.337  0.020  1.337
 Q8T  N7   C20  aromatic  1.316  0.020  1.316
 Q8T  N8   C21  aromatic  1.352  0.020  1.352
 Q8T  N8   C22  aromatic  1.372  0.020  1.372
 Q8T  C21  C25  single    1.400  0.020  1.400
 Q8T  C20  N6   aromatic  1.333  0.020  1.333
 Q8T  C22  C23  single    1.365  0.020  1.365
 Q8T  C25  C23  aromatic  1.435  0.020  1.435
 Q8T  C25  C19  aromatic  1.413  0.020  1.413
 Q8T  N6   C19  single    1.331  0.020  1.331
 Q8T  C23  C24  single    1.493  0.020  1.493
 Q8T  C19  N5   single    1.351  0.020  1.351
 Q8T  C24  N1   single    1.460  0.020  1.460
 Q8T  N5   C10  single    1.397  0.020  1.397
 Q8T  C1   N1   single    1.453  0.020  1.453
 Q8T  C11  C10  single    1.389  0.020  1.389
 Q8T  C11  C12  aromatic  1.392  0.020  1.392
 Q8T  N1   C2   single    1.458  0.020  1.458
 Q8T  C10  C9   aromatic  1.402  0.020  1.402
 Q8T  C12  C13  aromatic  1.388  0.020  1.388
 Q8T  C9   C8   aromatic  1.385  0.020  1.385
 Q8T  C2   C3   single    1.523  0.020  1.523
 Q8T  C13  C8   single    1.409  0.020  1.409
 Q8T  C13  N3   single    1.405  0.020  1.405
 Q8T  C8   O2   single    1.352  0.020  1.352
 Q8T  C18  N3   single    1.448  0.020  1.448
 Q8T  C18  C17  single    1.518  0.020  1.518
 Q8T  C3   C4   single    1.527  0.020  1.527
 Q8T  N3   C14  single    1.458  0.020  1.458
 Q8T  O2   C7   single    1.399  0.020  1.399
 Q8T  C5   N2   single    1.453  0.020  1.453
 Q8T  C7   C6   single    1.529  0.020  1.529
 Q8T  C17  N4   single    1.449  0.020  1.449
 Q8T  N2   C4   single    1.458  0.020  1.458
 Q8T  N2   C6   single    1.346  0.020  1.346
 Q8T  C6   O1   double    1.220  0.020  1.220
 Q8T  C14  C15  single    1.516  0.020  1.516
 Q8T  N4   C15  single    1.449  0.020  1.449
 Q8T  N4   C16  single    1.444  0.020  1.444
 Q8T  C4   H1   single    0.970  0.020  1.090
 Q8T  C4   H2   single    0.970  0.020  1.090
 Q8T  C5   H3   single    0.970  0.020  1.090
 Q8T  C5   H4   single    0.970  0.020  1.090
 Q8T  C5   H5   single    0.970  0.020  1.090
 Q8T  C7   H7   single    0.970  0.020  1.090
 Q8T  C7   H8   single    0.970  0.020  1.090
 Q8T  C9   H9   single    0.930  0.020  1.080
 Q8T  C11  H10  single    0.930  0.020  1.080
 Q8T  C12  H11  single    0.930  0.020  1.080
 Q8T  C14  H12  single    0.970  0.020  1.090
 Q8T  C14  H13  single    0.970  0.020  1.090
 Q8T  C15  H14  single    0.970  0.020  1.090
 Q8T  C15  H15  single    0.970  0.020  1.090
 Q8T  C1   H17  single    0.970  0.020  1.090
 Q8T  C1   H18  single    0.970  0.020  1.090
 Q8T  C1   H19  single    0.970  0.020  1.090
 Q8T  C24  H20  single    0.970  0.020  1.090
 Q8T  C24  H21  single    0.970  0.020  1.090
 Q8T  N8   H22  single    0.860  0.020  1.020
 Q8T  C22  H23  single    0.930  0.020  1.080
 Q8T  C20  H24  single    0.930  0.020  1.080
 Q8T  N5   H25  single    0.860  0.020  1.020
 Q8T  C18  H26  single    0.970  0.020  1.090
 Q8T  C18  H27  single    0.970  0.020  1.090
 Q8T  C17  H28  single    0.970  0.020  1.090
 Q8T  C17  H29  single    0.970  0.020  1.090
 Q8T  C16  H30  single    0.970  0.020  1.090
 Q8T  C16  H31  single    0.970  0.020  1.090
 Q8T  C16  H32  single    0.970  0.020  1.090
 Q8T  C3   H33  single    0.970  0.020  1.090
 Q8T  C3   H34  single    0.970  0.020  1.090
 Q8T  C2   H35  single    0.970  0.020  1.090
 Q8T  C2   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
 Q8T  H2   C4   H1   106.62  3.000
 Q8T  H2   C4   C3   109.47  3.000
 Q8T  H1   C4   C3   110.39  3.000
 Q8T  H2   C4   N2   109.55  3.000
 Q8T  H1   C4   N2   107.84  3.000
 Q8T  C3   C4   N2   112.77  3.000
 Q8T  H5   C5   H4   107.66  3.000
 Q8T  H5   C5   H3   106.91  3.000
 Q8T  H4   C5   H3   108.50  3.000
 Q8T  H5   C5   N2   108.87  3.000
 Q8T  H4   C5   N2   113.13  3.000
 Q8T  H3   C5   N2   111.51  3.000
 Q8T  O1   C6   N2   123.37  3.000
 Q8T  O1   C6   C7   120.01  3.000
 Q8T  N2   C6   C7   116.59  3.000
 Q8T  C2   N1   C24  110.17  3.000
 Q8T  C2   N1   C1   112.33  3.000
 Q8T  C24  N1   C1   111.53  3.000
 Q8T  H8   C7   H7   106.87  3.000
 Q8T  H8   C7   O2   111.10  3.000
 Q8T  H7   C7   O2   106.40  3.000
 Q8T  H8   C7   C6   111.89  3.000
 Q8T  H7   C7   C6   109.74  3.000
 Q8T  O2   C7   C6   110.62  3.000
 Q8T  O2   C8   C13  115.69  3.000
 Q8T  O2   C8   C9   124.03  3.000
 Q8T  C13  C8   C9   120.26  3.000
 Q8T  C6   N2   C5   122.22  3.000
 Q8T  C6   N2   C4   117.98  3.000
 Q8T  C5   N2   C4   119.69  3.000
 Q8T  H9   C9   C10  117.38  3.000
 Q8T  H9   C9   C8   121.23  3.000
 Q8T  C10  C9   C8   121.37  3.000
 Q8T  N5   C10  C11  125.55  3.000
 Q8T  C11  C10  C9   118.81  3.000
 Q8T  N5   C10  C9   115.63  3.000
 Q8T  H10  C11  C12  119.72  3.000
 Q8T  H10  C11  C10  120.98  3.000
 Q8T  C12  C11  C10  119.29  3.000
 Q8T  H11  C12  C13  119.39  3.000
 Q8T  H11  C12  C11  117.75  3.000
 Q8T  C13  C12  C11  122.86  3.000
 Q8T  C18  N3   C14  110.72  3.000
 Q8T  C14  N3   C13  114.74  3.000
 Q8T  C18  N3   C13  117.09  3.000
 Q8T  N3   C13  C12  123.91  3.000
 Q8T  N3   C13  C8   118.74  3.000
 Q8T  C12  C13  C8   117.35  3.000
 Q8T  H13  C14  H12  107.41  3.000
 Q8T  H13  C14  C15  109.40  3.000
 Q8T  H12  C14  C15  109.33  3.000
 Q8T  H13  C14  N3   110.63  3.000
 Q8T  H12  C14  N3   110.12  3.000
 Q8T  C15  C14  N3   109.91  3.000
 Q8T  H15  C15  H14  107.34  3.000
 Q8T  H15  C15  N4   109.08  3.000
 Q8T  H14  C15  N4   111.71  3.000
 Q8T  H15  C15  C14  109.09  3.000
 Q8T  H14  C15  C14  108.80  3.000
 Q8T  N4   C15  C14  110.74  3.000
 Q8T  C16  N4   C17  111.74  3.000
 Q8T  C16  N4   C15  111.74  3.000
 Q8T  C17  N4   C15  110.36  3.000
 Q8T  H19  C1   H18  107.96  3.000
 Q8T  H19  C1   H17  107.45  3.000
 Q8T  H18  C1   H17  108.27  3.000
 Q8T  H19  C1   N1   110.12  3.000
 Q8T  H18  C1   N1   112.31  3.000
 Q8T  H17  C1   N1   110.56  3.000
 Q8T  H21  C24  H20  106.31  3.000
 Q8T  H21  C24  C23  109.07  3.000
 Q8T  H20  C24  C23  109.47  3.000
 Q8T  H21  C24  N1   111.66  3.000
 Q8T  H20  C24  N1   107.11  3.000
 Q8T  C23  C24  N1   112.97  3.000
 Q8T  C22  C23  C25  105.64  3.000
 Q8T  C25  C23  C24  128.65  3.000
 Q8T  C22  C23  C24  125.62  3.000
 Q8T  C19  C25  C21  115.12  3.000
 Q8T  C19  C25  C23  137.58  3.000
 Q8T  C21  C25  C23  107.30  3.000
 Q8T  N7   C21  N8   126.27  3.000
 Q8T  N8   C21  C25  107.84  3.000
 Q8T  N7   C21  C25  125.88  3.000
 Q8T  H22  N8   C22  125.51  3.000
 Q8T  H22  N8   C21  125.36  3.000
 Q8T  C22  N8   C21  109.13  3.000
 Q8T  H23  C22  N8   120.67  3.000
 Q8T  H23  C22  C23  129.24  3.000
 Q8T  N8   C22  C23  110.08  3.000
 Q8T  C20  N7   C21  112.66  3.000
 Q8T  H24  C20  N6   115.41  3.000
 Q8T  H24  C20  N7   116.41  3.000
 Q8T  N6   C20  N7   128.18  3.000
 Q8T  C19  N6   C20  118.80  3.000
 Q8T  N5   C19  N6   121.18  3.000
 Q8T  N5   C19  C25  119.54  3.000
 Q8T  N6   C19  C25  119.27  3.000
 Q8T  H25  N5   C19  113.75  3.000
 Q8T  H25  N5   C10  116.08  3.000
 Q8T  C19  N5   C10  130.03  3.000
 Q8T  H27  C18  H26  107.58  3.000
 Q8T  H27  C18  C17  109.18  3.000
 Q8T  H26  C18  C17  108.72  3.000
 Q8T  H27  C18  N3   109.39  3.000
 Q8T  H26  C18  N3   112.50  3.000
 Q8T  C17  C18  N3   109.41  3.000
 Q8T  H29  C17  H28  107.23  3.000
 Q8T  H29  C17  C18  108.97  3.000
 Q8T  H28  C17  C18  108.97  3.000
 Q8T  H29  C17  N4   111.68  3.000
 Q8T  H28  C17  N4   109.14  3.000
 Q8T  C18  C17  N4   110.75  3.000
 Q8T  H32  C16  H31  107.72  3.000
 Q8T  H32  C16  H30  107.76  3.000
 Q8T  H31  C16  H30  107.72  3.000
 Q8T  H32  C16  N4   113.27  3.000
 Q8T  H31  C16  N4   110.05  3.000
 Q8T  H30  C16  N4   110.13  3.000
 Q8T  C8   O2   C7   118.62  3.000
 Q8T  H34  C3   H33  106.40  3.000
 Q8T  H34  C3   C2   109.88  3.000
 Q8T  H33  C3   C2   110.54  3.000
 Q8T  H34  C3   C4   109.36  3.000
 Q8T  H33  C3   C4   107.47  3.000
 Q8T  C2   C3   C4   112.95  3.000
 Q8T  H36  C2   H35  106.09  3.000
 Q8T  H36  C2   C3   109.20  3.000
 Q8T  H35  C2   C3   110.01  3.000
 Q8T  H36  C2   N1   111.12  3.000
 Q8T  H35  C2   N1   106.70  3.000
 Q8T  C3   C2   N1   113.45  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
 Q8T  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 Q8T  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 Q8T  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 Q8T  CONST_04  C12  C13  C8   C9      0.00   0.0  0
 Q8T  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 Q8T  CONST_06  C13  C8   C9   C10     0.00   0.0  0
 Q8T  CONST_07  C21  N8   C22  C23     0.00   0.0  0
 Q8T  CONST_08  N7   C21  C25  C23   180.00   0.0  0
 Q8T  CONST_09  N8   C21  C25  C23     0.00   0.0  0
 Q8T  CONST_10  N6   C19  C25  C23   180.00   0.0  0
 Q8T  CONST_11  C20  N7   C21  C25     0.00   0.0  0
 Q8T  CONST_12  C22  N8   C21  C25     0.00   0.0  0
 Q8T  CONST_13  N8   C22  C23  C25     0.00   0.0  0
 Q8T  CONST_14  C20  N6   C19  C25     0.00   0.0  0
 Q8T  CONST_15  N6   C20  N7   C21     0.00   0.0  0
 Q8T  CONST_16  C22  C23  C25  C21     0.00   0.0  0
 Q8T  CONST_17  N6   C19  C25  C21     0.00   0.0  0
 Q8T  CONST_18  C20  N7   C21  N8    180.00   0.0  0
 Q8T  CONST_19  C19  C25  C21  N8    180.00   0.0  0
 Q8T  CONST_20  N7   C21  N8   C22   180.00   0.0  0
 Q8T  CONST_21  C19  C25  C23  C22   180.00   0.0  0
 Q8T  CONST_22  C19  C25  C21  N7      0.00   0.0  0
 Q8T  CONST_23  C19  N6   C20  N7      0.00   0.0  0
 Q8T  CONST_24  N3   C13  C8   C9    180.00   0.0  0
 Q8T  CONST_25  N3   C13  C12  C11   180.00   0.0  0
 Q8T  CONST_26  O2   C8   C13  N3      0.00   0.0  0
 Q8T  CONST_27  C7   C6   N2   C4    180.00   0.0  0
 Q8T  CONST_28  O1   C6   N2   C4      0.00   0.0  0
 Q8T  CONST_29  C7   C6   N2   C5      0.00   0.0  0
 Q8T  CONST_30  H11  C12  C13  C8    180.00   0.0  0
 Q8T  CONST_31  H10  C11  C10  C9    180.00   0.0  0
 Q8T  CONST_32  H9   C9   C10  C11   180.00   0.0  0
 Q8T  CONST_33  H23  C22  C23  C24     0.00   0.0  0
 Q8T  CONST_34  H22  N8   C22  C23   180.00   0.0  0
 Q8T  CONST_35  H24  C20  N7   C21   180.00   0.0  0
 Q8T  CONST_36  O1   C6   N2   C5    180.00   0.0  0
 Q8T  Var_01    N1   C2   C3   C4    161.41  30.0  1
 Q8T  Var_02    C3   C4   N2   C6    -72.76  30.0  1
 Q8T  Var_03    C22  C23  C24  N1    133.01  30.0  1
 Q8T  Var_04    C9   C8   O2   C7      4.55  30.0  1
 Q8T  Var_05    C18  N3   C13  C8   -155.14  30.0  2
 Q8T  Var_06    C2   C3   C4   N2    -67.98  30.0  1
 Q8T  Var_07    O2   C7   C6   N2   -157.68  30.0  1
 Q8T  Var_08    C19  N5   C10  C9    156.02  30.0  1
 Q8T  Var_09    C25  C19  N5   C10  -173.29  30.0  1
 Q8T  Var_10    N4   C17  C18  N3     58.38  30.0  1
 Q8T  Var_11    N4   C15  C14  N3    -57.10  30.0  1
 Q8T  Var_12    C17  C18  N3   C13   167.32  30.0  1
 Q8T  Var_13    C15  C14  N3   C13  -166.53  30.0  1
 Q8T  Var_14    C17  N4   C15  C14    57.15  30.0  1
 Q8T  Var_15    C18  C17  N4   C15   -57.82  30.0  1
 Q8T  Var_16    C3   C2   N1   C24  -177.16  30.0  1
 Q8T  Var_17    C2   N1   C24  C23   171.77  30.0  1
 Q8T  Var_18    H7   C7   O2   C8   -174.44  30.0  1
 Q8T  Var_19    H3   C5   N2   C4    141.52  30.0  3
 Q8T  Var_20    H30  C16  N4   C15    59.59  30.0  3
 Q8T  Var_21    H17  C1   N1   C24   173.15  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
 Q8T  plan-1  C24  0.020
 Q8T  plan-1  C23  0.020
 Q8T  plan-1  C25  0.020
 Q8T  plan-1  C21  0.020
 Q8T  plan-1  N8   0.020
 Q8T  plan-1  C22  0.020
 Q8T  plan-1  N7   0.020
 Q8T  plan-1  C20  0.020
 Q8T  plan-1  N6   0.020
 Q8T  plan-1  C19  0.020
 Q8T  plan-1  N5   0.020
 Q8T  plan-1  H22  0.020
 Q8T  plan-1  H23  0.020
 Q8T  plan-1  H24  0.020
 Q8T  plan-2  C8   0.020
 Q8T  plan-2  C9   0.020
 Q8T  plan-2  C10  0.020
 Q8T  plan-2  C11  0.020
 Q8T  plan-2  C12  0.020
 Q8T  plan-2  N3   0.020
 Q8T  plan-2  C13  0.020
 Q8T  plan-2  N5   0.020
 Q8T  plan-2  O2   0.020
 Q8T  plan-2  H9   0.020
 Q8T  plan-2  H10  0.020
 Q8T  plan-2  H11  0.020
 Q8T  plan-3  C4   0.020
 Q8T  plan-3  C5   0.020
 Q8T  plan-3  C6   0.020
 Q8T  plan-3  C7   0.020
 Q8T  plan-3  N2   0.020
 Q8T  plan-3  O1   0.020

