# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 04:42:17 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-quinolin-4-yl-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4ccnc5ccccc45
#
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
 A8B  A8B  N-quinolin-4-yl-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine  ligand  70  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8B
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
 A8B  C1    C  CR66  0   0.157    8.2347   1.1094   0.3068
 A8B  C2    C  CR66  0   0.053    6.9845   1.3883  -0.2964
 A8B  C3    C  CR16  0  -0.341    6.7251   2.7057  -0.7427
 A8B  C4    C  CR16  0  -0.256    7.6706   3.6884  -0.6215
 A8B  C5    C  CR16  0  -0.266    8.9222   3.4029  -0.0408
 A8B  C6    C  CR16  0  -0.296    9.1949   2.1434   0.4167
 A8B  N7    N  N     0  -0.480    8.5486  -0.1057   0.7985
 A8B  C8    C  CR6   0   0.166    7.6739  -1.0789   0.6972
 A8B  C9    C  CR6   0  -0.003    6.4004  -0.9313   0.0929
 A8B  C10   C  CR6   0   0.346    6.0461   0.3175  -0.3969
 A8B  N11   N  NH1   0  -0.680    4.8118   0.5053  -1.0061
 A8B  C14   C  CH2   0  -0.512    5.4891  -2.1186  -0.0789
 A8B  C15   C  CH2   0  -0.442    6.2193  -3.4496   0.0278
 A8B  C16   C  CH2   0  -0.447    7.0506  -3.4737   1.3000
 A8B  C17   C  CH2   0  -0.500    8.1384  -2.4145   1.2226
 A8B  C19   C  CH2   0  -0.413   -1.4335   0.1074  -0.1207
 A8B  C20   C  CH2   0  -0.413   -0.1756   0.0589  -0.9787
 A8B  C21   C  CH2   0  -0.421    1.0978   0.2654  -0.1689
 A8B  C22   C  CH2   0  -0.416   -2.7148  -0.1023  -0.9171
 A8B  C24   C  CH2   0  -0.441    2.3633   0.2447  -1.0167
 A8B  N24   N  NH1   0  -0.697   -6.3965  -0.1173   0.0052
 A8B  C25   C  CH2   0  -0.286    3.6090   0.4657  -0.1777
 A8B  C26   C  CR16  0  -0.091   -9.2885  -0.8915  -2.0846
 A8B  C27   C  CR16  0  -0.453   -7.9573  -0.6885  -1.7143
 A8B  C29   C  CH2   0  -0.473   -3.9631  -0.0136  -0.0497
 A8B  C30   C  CH2   0  -0.247   -5.2350  -0.2617  -0.8427
 A8B  N32   N  N     0  -0.470  -10.3269  -0.7600  -1.2961
 A8B  C33   C  CR66  0   0.181  -10.0745  -0.3882  -0.0163
 A8B  C34   C  CR66  0   0.011   -8.7714  -0.1500   0.4895
 A8B  C35   C  CR6   0   0.465   -7.6582  -0.3174  -0.4084
 A8B  C39   C  CR16  0  -0.317   -8.6246   0.2445   1.8365
 A8B  C40   C  CR16  0  -0.254   -9.7146   0.3933   2.6544
 A8B  C41   C  CR16  0  -0.260  -11.0068   0.1526   2.1551
 A8B  C42   C  CR16  0  -0.298  -11.1793  -0.2285   0.8518
 A8B  H3    H  HCR6  0   0.244    5.7684   2.9647  -1.1778
 A8B  H4    H  HCR6  0   0.260    7.4524   4.6909  -0.9651
 A8B  H5    H  HCR6  0   0.259    9.6628   4.1867   0.0494
 A8B  H6    H  HCR6  0   0.254   10.1473   1.9076   0.8751
 A8B  HN11  H  HNH1  0   0.372    4.7937   1.3180  -1.6046
 A8B  H14   H  HCH2  0   0.241    4.7009  -2.1037   0.6819
 A8B  H14A  H  HCH2  0   0.250    4.9723  -2.0326  -1.0390
 A8B  H15   H  HCH2  0   0.239    5.4923  -4.2635   0.0183
 A8B  H15A  H  HCH2  0   0.223    6.8699  -3.5935  -0.8406
 A8B  H16   H  HCH2  0   0.223    6.3991  -3.2883   2.1599
 A8B  H16A  H  HCH2  0   0.239    7.5044  -4.4538   1.4574
 A8B  H17   H  HCH2  0   0.249    8.9370  -2.7668   0.5608
 A8B  H17A  H  HCH2  0   0.254    8.6083  -2.2605   2.1965
 A8B  H19   H  HCH2  0   0.211   -1.3669  -0.6534   0.6646
 A8B  H19A  H  HCH2  0   0.211   -1.4803   1.0729   0.3953
 A8B  H20   H  HCH2  0   0.210   -0.1261  -0.9033  -1.5001
 A8B  H20A  H  HCH2  0   0.210   -0.2388   0.8251  -1.7592
 A8B  H21   H  HCH2  0   0.212    1.0357   1.2203   0.3646
 A8B  H21A  H  HCH2  0   0.213    1.1654  -0.5091   0.6030
 A8B  H22   H  HCH2  0   0.217   -2.7733   0.6440  -1.7165
 A8B  H22A  H  HCH2  0   0.216   -2.6810  -1.0788  -1.4119
 A8B  H24   H  HCH2  0   0.222    2.4489  -0.7119  -1.5417
 A8B  H24A  H  HCH2  0   0.220    2.2981   1.0199  -1.7880
 A8B  HN24  H  HNH1  0   0.404   -6.2255   0.1069   0.9698
 A8B  H25   H  HCH2  0   0.241    3.7029  -0.3375   0.5521
 A8B  H25A  H  HCH2  0   0.227    3.5094   1.3930   0.4017
 A8B  H27   H  HCR6  0   0.273   -7.1824  -0.8264  -2.4547
 A8B  H29   H  HCH2  0   0.232   -3.8983  -0.7431   0.7639
 A8B  H29A  H  HCH2  0   0.231   -4.0136   0.9755   0.4170
 A8B  H30   H  HCH2  0   0.230   -5.2079  -1.2674  -1.2772
 A8B  H30A  H  HCH2  0   0.231   -5.2939   0.4417  -1.6812
 A8B  H39   H  HCR6  0   0.250   -7.6463   0.4458   2.2540
 A8B  H40   H  HCR6  0   0.261   -9.5794   0.6977   3.6837
 A8B  H41   H  HCR6  0   0.260  -11.8650   0.2722   2.8037
 A8B  H42   H  HCR6  0   0.254  -12.1681  -0.4150   0.4522
 A8B  H26   H  HCR6  0   0.252   -9.4963  -1.1852  -3.1094

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
 A8B  C1   C2    aromatic  1.416  0.020  1.416
 A8B  C1   C6    aromatic  1.415  0.020  1.415
 A8B  C1   N7    aromatic  1.348  0.020  1.348
 A8B  C2   C3    aromatic  1.415  0.020  1.415
 A8B  C2   C10   aromatic  1.427  0.020  1.427
 A8B  C3   C4    aromatic  1.369  0.020  1.369
 A8B  C4   C5    aromatic  1.409  0.020  1.409
 A8B  C5   C6    aromatic  1.368  0.020  1.368
 A8B  N7   C8    aromatic  1.312  0.020  1.312
 A8B  C8   C9    aromatic  1.417  0.020  1.417
 A8B  C8   C17   single    1.509  0.020  1.509
 A8B  C9   C10   aromatic  1.387  0.020  1.387
 A8B  C9   C14   single    1.506  0.020  1.506
 A8B  C10  N11   single    1.389  0.020  1.389
 A8B  N11  C25   single    1.461  0.020  1.461
 A8B  C14  C15   single    1.522  0.020  1.522
 A8B  C15  C16   single    1.520  0.020  1.520
 A8B  C16  C17   single    1.520  0.020  1.520
 A8B  C19  C20   single    1.523  0.020  1.523
 A8B  C19  C22   single    1.523  0.020  1.523
 A8B  C20  C21   single    1.523  0.020  1.523
 A8B  C21  C24   single    1.523  0.020  1.523
 A8B  C22  C29   single    1.523  0.020  1.523
 A8B  C24  C25   single    1.518  0.020  1.518
 A8B  N24  C30   single    1.445  0.020  1.445
 A8B  N24  C35   single    1.343  0.020  1.343
 A8B  C26  C27   aromatic  1.397  0.020  1.397
 A8B  C26  N32   aromatic  1.310  0.020  1.310
 A8B  C27  C35   aromatic  1.390  0.020  1.390
 A8B  C29  C30   single    1.519  0.020  1.519
 A8B  N32  C33   aromatic  1.356  0.020  1.356
 A8B  C33  C34   aromatic  1.418  0.020  1.418
 A8B  C33  C42   aromatic  1.414  0.020  1.414
 A8B  C34  C35   aromatic  1.440  0.020  1.440
 A8B  C34  C39   aromatic  1.411  0.020  1.411
 A8B  C39  C40   aromatic  1.371  0.020  1.371
 A8B  C40  C41   aromatic  1.406  0.020  1.406
 A8B  C41  C42   aromatic  1.369  0.020  1.369
 A8B  C3   H3    single    0.930  0.020  1.080
 A8B  C4   H4    single    0.930  0.020  1.080
 A8B  C5   H5    single    0.930  0.020  1.080
 A8B  C6   H6    single    0.930  0.020  1.080
 A8B  N11  HN11  single    0.890  0.020  1.040
 A8B  C14  H14   single    0.970  0.020  1.090
 A8B  C14  H14A  single    0.970  0.020  1.090
 A8B  C15  H15   single    0.970  0.020  1.090
 A8B  C15  H15A  single    0.970  0.020  1.090
 A8B  C16  H16   single    0.970  0.020  1.090
 A8B  C16  H16A  single    0.970  0.020  1.090
 A8B  C17  H17   single    0.970  0.020  1.090
 A8B  C17  H17A  single    0.970  0.020  1.090
 A8B  C19  H19   single    0.970  0.020  1.090
 A8B  C19  H19A  single    0.970  0.020  1.090
 A8B  C20  H20   single    0.970  0.020  1.090
 A8B  C20  H20A  single    0.970  0.020  1.090
 A8B  C21  H21   single    0.970  0.020  1.090
 A8B  C21  H21A  single    0.970  0.020  1.090
 A8B  C22  H22   single    0.970  0.020  1.090
 A8B  C22  H22A  single    0.970  0.020  1.090
 A8B  C24  H24   single    0.970  0.020  1.090
 A8B  C24  H24A  single    0.970  0.020  1.090
 A8B  N24  HN24  single    0.860  0.020  1.020
 A8B  C25  H25   single    0.970  0.020  1.090
 A8B  C25  H25A  single    0.970  0.020  1.090
 A8B  C26  H26   single    0.930  0.020  1.080
 A8B  C27  H27   single    0.930  0.020  1.080
 A8B  C29  H29   single    0.970  0.020  1.090
 A8B  C29  H29A  single    0.970  0.020  1.090
 A8B  C30  H30   single    0.970  0.020  1.090
 A8B  C30  H30A  single    0.970  0.020  1.090
 A8B  C39  H39   single    0.930  0.020  1.080
 A8B  C40  H40   single    0.930  0.020  1.080
 A8B  C41  H41   single    0.930  0.020  1.080
 A8B  C42  H42   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
 A8B  N7    C1   C6   118.18  3.000
 A8B  N7    C1   C2   122.59  3.000
 A8B  C6    C1   C2   119.22  3.000
 A8B  C10   C2   C3   123.76  3.000
 A8B  C10   C2   C1   117.57  3.000
 A8B  C3    C2   C1   118.66  3.000
 A8B  H3    C3   C4   118.31  3.000
 A8B  H3    C3   C2   120.77  3.000
 A8B  C4    C3   C2   120.92  3.000
 A8B  H4    C4   C5   119.85  3.000
 A8B  H4    C4   C3   119.85  3.000
 A8B  C5    C4   C3   120.30  3.000
 A8B  H5    C5   C6   120.18  3.000
 A8B  H5    C5   C4   119.71  3.000
 A8B  C6    C5   C4   120.11  3.000
 A8B  H6    C6   C5   121.17  3.000
 A8B  H6    C6   C1   118.06  3.000
 A8B  C5    C6   C1   120.77  3.000
 A8B  C8    N7   C1   119.02  3.000
 A8B  C17   C8   C9   121.15  3.000
 A8B  C17   C8   N7   115.11  3.000
 A8B  C9    C8   N7   123.69  3.000
 A8B  C14   C9   C10  120.97  3.000
 A8B  C14   C9   C8   120.67  3.000
 A8B  C10   C9   C8   118.27  3.000
 A8B  N11   C10  C9   120.23  3.000
 A8B  N11   C10  C2   120.90  3.000
 A8B  C9    C10  C2   118.85  3.000
 A8B  HN11  N11  C25  110.08  3.000
 A8B  HN11  N11  C10  112.63  3.000
 A8B  C25   N11  C10  118.63  3.000
 A8B  H14A  C14  H14  105.58  3.000
 A8B  H14A  C14  C15  110.92  3.000
 A8B  H14   C14  C15  107.96  3.000
 A8B  H14A  C14  C9   108.90  3.000
 A8B  H14   C14  C9   110.20  3.000
 A8B  C15   C14  C9   113.02  3.000
 A8B  H15A  C15  H15  106.92  3.000
 A8B  H15A  C15  C16  109.69  3.000
 A8B  H15   C15  C16  111.09  3.000
 A8B  H15A  C15  C14  110.15  3.000
 A8B  H15   C15  C14  109.40  3.000
 A8B  C16   C15  C14  109.57  3.000
 A8B  H16A  C16  H16  106.63  3.000
 A8B  H16A  C16  C17  109.60  3.000
 A8B  H16   C16  C17  110.36  3.000
 A8B  H16A  C16  C15  111.25  3.000
 A8B  H16   C16  C15  109.23  3.000
 A8B  C17   C16  C15  109.74  3.000
 A8B  H17A  C17  H17  105.69  3.000
 A8B  H17A  C17  C16  111.14  3.000
 A8B  H17   C17  C16  109.17  3.000
 A8B  H17A  C17  C8   108.55  3.000
 A8B  H17   C17  C8   107.39  3.000
 A8B  C16   C17  C8   114.47  3.000
 A8B  H19A  C19  H19  106.08  3.000
 A8B  H19A  C19  C22  109.37  3.000
 A8B  H19   C19  C22  109.29  3.000
 A8B  H19A  C19  C20  109.18  3.000
 A8B  H19   C19  C20  109.35  3.000
 A8B  C22   C19  C20  113.31  3.000
 A8B  H20A  C20  H20  106.13  3.000
 A8B  H20A  C20  C21  109.40  3.000
 A8B  H20   C20  C21  109.53  3.000
 A8B  H20A  C20  C19  109.35  3.000
 A8B  H20   C20  C19  109.47  3.000
 A8B  C21   C20  C19  112.74  3.000
 A8B  H21A  C21  H21  106.05  3.000
 A8B  H21A  C21  C24  109.35  3.000
 A8B  H21   C21  C24  109.26  3.000
 A8B  H21A  C21  C20  109.29  3.000
 A8B  H21   C21  C20  109.25  3.000
 A8B  C24   C21  C20  113.38  3.000
 A8B  H22A  C22  H22  106.23  3.000
 A8B  H22A  C22  C29  109.55  3.000
 A8B  H22   C22  C29  109.41  3.000
 A8B  H22A  C22  C19  109.45  3.000
 A8B  H22   C22  C19  109.43  3.000
 A8B  C29   C22  C19  112.57  3.000
 A8B  H24A  C24  H24  106.59  3.000
 A8B  H24A  C24  C25  109.56  3.000
 A8B  H24   C24  C25  109.16  3.000
 A8B  H24A  C24  C21  109.44  3.000
 A8B  H24   C24  C21  110.11  3.000
 A8B  C25   C24  C21  111.84  3.000
 A8B  HN24  N24  C35  119.26  3.000
 A8B  HN24  N24  C30  116.66  3.000
 A8B  C35   N24  C30  124.02  3.000
 A8B  H25A  C25  H25  106.08  3.000
 A8B  H25A  C25  C24  109.89  3.000
 A8B  H25   C25  C24  109.49  3.000
 A8B  H25A  C25  N11  110.55  3.000
 A8B  H25   C25  N11  109.20  3.000
 A8B  C24   C25  N11  111.48  3.000
 A8B  H26   C26  N32  116.31  3.000
 A8B  H26   C26  C27  118.16  3.000
 A8B  N32   C26  C27  125.53  3.000
 A8B  H27   C27  C35  121.57  3.000
 A8B  H27   C27  C26  118.89  3.000
 A8B  C35   C27  C26  119.54  3.000
 A8B  H29A  C29  H29  106.73  3.000
 A8B  H29A  C29  C30  109.36  3.000
 A8B  H29   C29  C30  109.19  3.000
 A8B  H29A  C29  C22  109.47  3.000
 A8B  H29   C29  C22  109.64  3.000
 A8B  C30   C29  C22  112.30  3.000
 A8B  H30A  C30  H30  106.67  3.000
 A8B  H30A  C30  C29  109.85  3.000
 A8B  H30   C30  C29  109.64  3.000
 A8B  H30A  C30  N24  109.97  3.000
 A8B  H30   C30  N24  110.13  3.000
 A8B  C29   C30  N24  110.50  3.000
 A8B  C33   N32  C26  116.60  3.000
 A8B  C42   C33  C34  118.69  3.000
 A8B  C42   C33  N32  117.70  3.000
 A8B  C34   C33  N32  123.62  3.000
 A8B  C39   C34  C35  123.18  3.000
 A8B  C39   C34  C33  118.88  3.000
 A8B  C35   C34  C33  117.94  3.000
 A8B  C34   C35  C27  116.78  3.000
 A8B  C34   C35  N24  121.13  3.000
 A8B  C27   C35  N24  122.09  3.000
 A8B  H39   C39  C40  117.92  3.000
 A8B  H39   C39  C34  120.94  3.000
 A8B  C40   C39  C34  121.14  3.000
 A8B  H40   C40  C41  120.06  3.000
 A8B  H40   C40  C39  119.92  3.000
 A8B  C41   C40  C39  120.02  3.000
 A8B  H41   C41  C42  120.10  3.000
 A8B  H41   C41  C40  119.80  3.000
 A8B  C42   C41  C40  120.10  3.000
 A8B  H42   C42  C41  120.96  3.000
 A8B  H42   C42  C33  117.87  3.000
 A8B  C41   C42  C33  121.17  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
 A8B  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 A8B  CONST_02  C9    C10  C2   C1      0.00   0.0  0
 A8B  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 A8B  CONST_04  C9    C8   N7   C1      0.00   0.0  0
 A8B  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 A8B  CONST_06  C8    N7   C1   C2      0.00   0.0  0
 A8B  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 A8B  CONST_08  C8    C9   C10  C2      0.00   0.0  0
 A8B  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 A8B  CONST_10  N7    C1   C2   C3    180.00   0.0  0
 A8B  CONST_11  C9    C10  C2   C3    180.00   0.0  0
 A8B  CONST_12  C6    C5   C4   C3      0.00   0.0  0
 A8B  CONST_13  C10   C2   C3   C4    180.00   0.0  0
 A8B  CONST_14  N7    C1   C6   C5    180.00   0.0  0
 A8B  CONST_15  C10   C2   C1   C6    180.00   0.0  0
 A8B  CONST_16  C8    N7   C1   C6    180.00   0.0  0
 A8B  CONST_17  C10   C2   C1   N7      0.00   0.0  0
 A8B  CONST_18  C10   C9   C8   N7      0.00   0.0  0
 A8B  CONST_19  C34   C35  C27  C26     0.00   0.0  0
 A8B  CONST_20  C34   C33  N32  C26     0.00   0.0  0
 A8B  CONST_21  C42   C33  N32  C26   180.00   0.0  0
 A8B  CONST_22  C33   N32  C26  C27     0.00   0.0  0
 A8B  CONST_23  C33   C34  C35  C27     0.00   0.0  0
 A8B  CONST_24  C39   C34  C35  C27   180.00   0.0  0
 A8B  CONST_25  C35   C27  C26  N32     0.00   0.0  0
 A8B  CONST_26  C35   C34  C33  N32     0.00   0.0  0
 A8B  CONST_27  C39   C34  C33  N32   180.00   0.0  0
 A8B  CONST_28  C41   C42  C33  N32   180.00   0.0  0
 A8B  CONST_29  C40   C39  C34  C33     0.00   0.0  0
 A8B  CONST_30  C40   C41  C42  C33     0.00   0.0  0
 A8B  CONST_31  C41   C42  C33  C34     0.00   0.0  0
 A8B  CONST_32  C41   C40  C39  C34     0.00   0.0  0
 A8B  CONST_33  C42   C33  C34  C35   180.00   0.0  0
 A8B  CONST_34  C40   C39  C34  C35   180.00   0.0  0
 A8B  CONST_35  C42   C33  C34  C39     0.00   0.0  0
 A8B  CONST_36  C42   C41  C40  C39     0.00   0.0  0
 A8B  CONST_37  N11   C10  C2   C1    180.00   0.0  0
 A8B  CONST_38  N11   C10  C2   C3      0.00   0.0  0
 A8B  CONST_39  N11   C10  C9   C8    180.00   0.0  0
 A8B  CONST_40  C14   C9   C10  N11     0.00   0.0  0
 A8B  CONST_41  C26   C27  C35  N24   180.00   0.0  0
 A8B  CONST_42  C33   C34  C35  N24   180.00   0.0  0
 A8B  CONST_43  C39   C34  C35  N24     0.00   0.0  0
 A8B  CONST_44  H3    C3   C2   C1    180.00   0.0  0
 A8B  CONST_45  H5    C5   C6   C1    180.00   0.0  0
 A8B  CONST_46  H6    C6   C1   C2    180.00   0.0  0
 A8B  CONST_47  H4    C4   C3   C2    180.00   0.0  0
 A8B  CONST_48  H27   C27  C26  N32   180.00   0.0  0
 A8B  CONST_49  H42   C42  C33  N32     0.00   0.0  0
 A8B  CONST_50  H26   C26  N32  C33   180.00   0.0  0
 A8B  CONST_51  H39   C39  C34  C33   180.00   0.0  0
 A8B  CONST_52  H41   C41  C42  C33   180.00   0.0  0
 A8B  CONST_53  H40   C40  C39  C34   180.00   0.0  0
 A8B  CONST_56  C30   N24  C35  C27     0.00   0.0  0
 A8B  CONST_57  C34   C35  N24  C30   180.00   0.0  0
 A8B  CONST_59  HN24  N24  C35  C27   180.00   0.0  0
 A8B  Var_01    C16   C17  C8   N7    170.91  30.0  1
 A8B  Var_02    C15   C14  C9   C8    -18.32  30.0  1
 A8B  Var_03    C15   C16  C17  C8     44.23  30.0  1
 A8B  Var_04    C16   C15  C14  C9     51.08  30.0  1
 A8B  Var_05    C17   C16  C15  C14   -64.44  30.0  1
 A8B  Var_06    C24   C25  N11  C10  -161.89  30.0  3
 A8B  Var_07    C35   N24  C30  C29  -177.90  30.0  1
 A8B  Var_08    C21   C24  C25  N11  -177.40  30.0  1
 A8B  Var_09    C24   C21  C20  C19  -178.96  30.0  3
 A8B  Var_10    C30   C29  C22  C19  -178.41  30.0  3
 A8B  Var_11    C29   C22  C19  C20  -178.47  30.0  3
 A8B  Var_12    C25   C24  C21  C20   179.49  30.0  3
 A8B  Var_13    C22   C19  C20  C21  -179.81  30.0  1
 A8B  Var_14    N24   C30  C29  C22  -177.78  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
 A8B  plan-1  N24   0.020
 A8B  plan-1  C26   0.020
 A8B  plan-1  C27   0.020
 A8B  plan-1  N32   0.020
 A8B  plan-1  C33   0.020
 A8B  plan-1  C34   0.020
 A8B  plan-1  C35   0.020
 A8B  plan-1  C39   0.020
 A8B  plan-1  C40   0.020
 A8B  plan-1  C41   0.020
 A8B  plan-1  C42   0.020
 A8B  plan-1  H27   0.020
 A8B  plan-1  H39   0.020
 A8B  plan-1  H40   0.020
 A8B  plan-1  H41   0.020
 A8B  plan-1  H42   0.020
 A8B  plan-1  H26   0.020
 A8B  plan-2  C1    0.020
 A8B  plan-2  C2    0.020
 A8B  plan-2  C3    0.020
 A8B  plan-2  C4    0.020
 A8B  plan-2  C5    0.020
 A8B  plan-2  C6    0.020
 A8B  plan-2  N7    0.020
 A8B  plan-2  C8    0.020
 A8B  plan-2  C9    0.020
 A8B  plan-2  C10   0.020
 A8B  plan-2  N11   0.020
 A8B  plan-2  C14   0.020
 A8B  plan-2  C17   0.020
 A8B  plan-2  H3    0.020
 A8B  plan-2  H4    0.020
 A8B  plan-2  H5    0.020
 A8B  plan-2  H6    0.020
 A8B  plan-3  C10   0.020
 A8B  plan-3  N11   0.020
 A8B  plan-3  C25   0.020
 A8B  plan-3  HN11  0.020
 A8B  plan-4  N24   0.020
 A8B  plan-4  C30   0.020
 A8B  plan-4  C35   0.020
 A8B  plan-4  HN24  0.020

