# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:52:23 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35
#
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
 A2E  A2E  (5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1H)-one  ligand  81  37  .  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_A2E
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
 A2E  O11   O  OC    0  -0.518   12.6461  -1.7726   2.4757
 A2E  C9    C  CR6   0   0.516   11.7041  -1.4351   1.7608
 A2E  C8    C  CR16  0  -0.469   10.4441  -2.1124   1.6427
 A2E  N10   N  NR16  0  -0.716   11.7983  -0.3196   0.9541
 A2E  C5    C  CR6   0   0.384   10.8349   0.1729   0.1320
 A2E  C6    C  CH2   0  -0.525   11.2001   1.3827  -0.6687
 A2E  C4    C  CR6   0  -0.050    9.6210  -0.4487   0.0580
 A2E  C7    C  CR16  0  -0.141    9.4689  -1.6332   0.8267
 A2E  C3    C  CH1   0  -0.102    8.5024   0.0533  -0.8328
 A2E  C2    C  CH2   0  -0.457    8.8213   1.4331  -1.4062
 A2E  C1    C  CH2   0  -0.450   10.2677   1.5417  -1.8586
 A2E  N12   N  NH1   0  -0.611    7.2531   0.1058  -0.0784
 A2E  C13   C  CH2   0  -0.257    6.0782   0.3156  -0.9095
 A2E  C14   C  CH2   0  -0.445    4.8034   0.1850  -0.0917
 A2E  C15   C  CH2   0  -0.415    3.5449   0.3821  -0.9263
 A2E  C16   C  CH2   0  -0.412    2.2648   0.2533  -0.1107
 A2E  C17   C  CH2   0  -0.412    1.0002   0.4387  -0.9394
 A2E  C18   C  CH2   0  -0.412   -0.2768   0.3061  -0.1197
 A2E  C19   C  CH2   0  -0.412   -1.5456   0.4877  -0.9429
 A2E  C20   C  CH2   0  -0.419   -2.8167   0.3514  -0.1147
 A2E  C21   C  CH2   0  -0.441   -4.0886   0.5310  -0.9329
 A2E  C22   C  CH2   0  -0.291   -5.3385   0.3874  -0.0833
 A2E  N23   N  NH1   0  -0.669   -6.5482   0.5951  -0.8811
 A2E  C24   C  CR6   0   0.317   -7.7563   0.2699  -0.2477
 A2E  C25   C  CR6   0  -0.014   -8.1920  -1.0413  -0.2396
 A2E  C30   C  CH2   0  -0.495   -7.4200  -2.1129  -0.9702
 A2E  C26   C  CR6   0   0.175   -9.4331  -1.3301   0.3878
 A2E  C33   C  CH2   0  -0.506   -9.9540  -2.7426   0.4426
 A2E  C32   C  CH2   0  -0.448   -9.3765  -3.6411  -0.6396
 A2E  C31   C  CH2   0  -0.443   -7.8614  -3.5308  -0.6324
 A2E  N27   N  N     0  -0.476  -10.1911  -0.4187   0.9484
 A2E  C28   C  CR66  0   0.158   -9.7791   0.8656   0.9559
 A2E  C34   C  CR16  0  -0.296  -10.6059   1.8340   1.5727
 A2E  C29   C  CR66  0   0.077   -8.5513   1.2705   0.3806
 A2E  C37   C  CR16  0  -0.347   -8.1700   2.6299   0.4716
 A2E  C36   C  CR16  0  -0.255   -8.9841   3.5453   1.0830
 A2E  C35   C  CR16  0  -0.265  -10.2186   3.1445   1.6328
 A2E  H8    H  HCR6  0   0.269   10.2984  -3.0193   2.2133
 A2E  H10   H  HNR6  0   0.413   12.6869   0.1650   0.9759
 A2E  H61   H  HCH2  0   0.271   11.1441   2.2666  -0.0247
 A2E  H62   H  HCH2  0   0.269   12.2404   1.3049  -0.9949
 A2E  H7    H  HCR6  0   0.263    8.5450  -2.1975   0.7625
 A2E  H3    H  HCH1  0   0.210    8.4158  -0.6522  -1.6792
 A2E  H21   H  HCH2  0   0.247    8.1529   1.6524  -2.2400
 A2E  H22   H  HCH2  0   0.226    8.6234   2.1823  -0.6324
 A2E  H11   H  HCH2  0   0.234   10.4871   0.7731  -2.6052
 A2E  H12A  H  HCH2  0   0.248   10.4442   2.5061  -2.3360
 A2E  H12   H  HNH1  0   0.345    7.1198  -0.7750   0.4035
 A2E  H131  H  HCH2  0   0.219    6.1171   1.3179  -1.3443
 A2E  H132  H  HCH2  0   0.186    6.0423  -0.3866  -1.7596
 A2E  H141  H  HCH2  0   0.213    4.7735  -0.8049   0.3786
 A2E  H142  H  HCH2  0   0.217    4.8244   0.9139   0.7246
 A2E  H151  H  HCH2  0   0.210    3.5730   1.3681  -1.4032
 A2E  H152  H  HCH2  0   0.210    3.5300  -0.3491  -1.7420
 A2E  H161  H  HCH2  0   0.207    2.2412  -0.7299   0.3726
 A2E  H162  H  HCH2  0   0.208    2.2771   0.9887   0.7015
 A2E  H171  H  HCH2  0   0.207    1.0218   1.4226  -1.4214
 A2E  H172  H  HCH2  0   0.207    0.9879  -0.2960  -1.7523
 A2E  H181  H  HCH2  0   0.207   -0.2959  -0.6771   0.3640
 A2E  H182  H  HCH2  0   0.207   -0.2642   1.0416   0.6925
 A2E  H191  H  HCH2  0   0.208   -1.5297   1.4715  -1.4250
 A2E  H192  H  HCH2  0   0.209   -1.5605  -0.2476  -1.7551
 A2E  H201  H  HCH2  0   0.212   -2.8305  -0.6329   0.3665
 A2E  H202  H  HCH2  0   0.212   -2.7992   1.0858   0.6979
 A2E  H211  H  HCH2  0   0.218   -4.0811   1.5184  -1.4080
 A2E  H212  H  HCH2  0   0.222   -4.1194  -0.2039  -1.7431
 A2E  H221  H  HCH2  0   0.238   -5.3705  -0.6131   0.3520
 A2E  H222  H  HCH2  0   0.222   -5.2964   1.0871   0.7634
 A2E  H23   H  HNH1  0   0.365   -6.5619   1.5445  -1.2301
 A2E  H301  H  HCH2  0   0.244   -7.5424  -1.9405  -2.0452
 A2E  H302  H  HCH2  0   0.253   -6.3510  -2.0162  -0.7826
 A2E  H331  H  HCH2  0   0.251  -11.0442  -2.7154   0.4024
 A2E  H332  H  HCH2  0   0.249   -9.6957  -3.1586   1.4234
 A2E  H321  H  HCH2  0   0.224   -9.7658  -3.3479  -1.6203
 A2E  H322  H  HCH2  0   0.239   -9.6939  -4.6716  -0.4704
 A2E  H311  H  HCH2  0   0.238   -7.4142  -4.2252  -1.3461
 A2E  H312  H  HCH2  0   0.223   -7.4846  -3.8112   0.3564
 A2E  H34   H  HCR6  0   0.255  -11.5468   1.5078   1.9977
 A2E  H37   H  HCR6  0   0.246   -7.2210   2.9601   0.0691
 A2E  H36   H  HCR6  0   0.260   -8.6778   4.5809   1.1496
 A2E  H35   H  HCR6  0   0.259  -10.8563   3.8778   2.1093

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
 A2E  O11  C9    double    1.230  0.020  1.230
 A2E  C9   C8    aromatic  1.435  0.020  1.435
 A2E  C9   N10   aromatic  1.380  0.020  1.380
 A2E  C8   C7    aromatic  1.359  0.020  1.359
 A2E  C8   H8    single    0.930  0.020  1.080
 A2E  N10  C5    aromatic  1.359  0.020  1.359
 A2E  N10  H10   single    0.860  0.020  1.020
 A2E  C5   C6    single    1.496  0.020  1.496
 A2E  C5   C4    aromatic  1.366  0.020  1.366
 A2E  C6   C1    single    1.520  0.020  1.520
 A2E  C6   H61   single    0.970  0.020  1.090
 A2E  C6   H62   single    0.970  0.020  1.090
 A2E  C4   C7    aromatic  1.420  0.020  1.420
 A2E  C4   C3    single    1.516  0.020  1.516
 A2E  C7   H7    single    0.930  0.020  1.080
 A2E  C3   C2    single    1.528  0.020  1.528
 A2E  C3   N12   single    1.460  0.020  1.460
 A2E  C3   H3    single    0.970  0.020  1.090
 A2E  C2   C1    single    1.519  0.020  1.519
 A2E  C2   H21   single    0.970  0.020  1.090
 A2E  C2   H22   single    0.970  0.020  1.090
 A2E  C1   H11   single    0.970  0.020  1.090
 A2E  C1   H12A  single    0.970  0.020  1.090
 A2E  N12  C13   single    1.454  0.020  1.454
 A2E  N12  H12   single    0.890  0.020  1.040
 A2E  C13  C14   single    1.520  0.020  1.520
 A2E  C13  H131  single    0.970  0.020  1.090
 A2E  C13  H132  single    0.970  0.020  1.090
 A2E  C14  C15   single    1.523  0.020  1.523
 A2E  C14  H141  single    0.970  0.020  1.090
 A2E  C14  H142  single    0.970  0.020  1.090
 A2E  C15  C16   single    1.523  0.020  1.523
 A2E  C15  H151  single    0.970  0.020  1.090
 A2E  C15  H152  single    0.970  0.020  1.090
 A2E  C16  C17   single    1.523  0.020  1.523
 A2E  C16  H161  single    0.970  0.020  1.090
 A2E  C16  H162  single    0.970  0.020  1.090
 A2E  C17  C18   single    1.523  0.020  1.523
 A2E  C17  H171  single    0.970  0.020  1.090
 A2E  C17  H172  single    0.970  0.020  1.090
 A2E  C18  C19   single    1.523  0.020  1.523
 A2E  C18  H181  single    0.970  0.020  1.090
 A2E  C18  H182  single    0.970  0.020  1.090
 A2E  C19  C20   single    1.523  0.020  1.523
 A2E  C19  H191  single    0.970  0.020  1.090
 A2E  C19  H192  single    0.970  0.020  1.090
 A2E  C20  C21   single    1.523  0.020  1.523
 A2E  C20  H201  single    0.970  0.020  1.090
 A2E  C20  H202  single    0.970  0.020  1.090
 A2E  C21  C22   single    1.518  0.020  1.518
 A2E  C21  H211  single    0.970  0.020  1.090
 A2E  C21  H212  single    0.970  0.020  1.090
 A2E  C22  N23   single    1.464  0.020  1.464
 A2E  C22  H221  single    0.970  0.020  1.090
 A2E  C22  H222  single    0.970  0.020  1.090
 A2E  N23  C24   single    1.402  0.020  1.402
 A2E  N23  H23   single    0.890  0.020  1.040
 A2E  C24  C25   aromatic  1.382  0.020  1.382
 A2E  C24  C29   aromatic  1.424  0.020  1.424
 A2E  C25  C30   single    1.509  0.020  1.509
 A2E  C25  C26   aromatic  1.420  0.020  1.420
 A2E  C30  C31   single    1.523  0.020  1.523
 A2E  C30  H301  single    0.970  0.020  1.090
 A2E  C30  H302  single    0.970  0.020  1.090
 A2E  C26  C33   single    1.506  0.020  1.506
 A2E  C26  N27   aromatic  1.311  0.020  1.311
 A2E  C33  C32   single    1.521  0.020  1.521
 A2E  C33  H331  single    0.970  0.020  1.090
 A2E  C33  H332  single    0.970  0.020  1.090
 A2E  C32  C31   single    1.519  0.020  1.519
 A2E  C32  H321  single    0.970  0.020  1.090
 A2E  C32  H322  single    0.970  0.020  1.090
 A2E  C31  H311  single    0.970  0.020  1.090
 A2E  C31  H312  single    0.970  0.020  1.090
 A2E  N27  C28   aromatic  1.349  0.020  1.349
 A2E  C28  C34   aromatic  1.415  0.020  1.415
 A2E  C28  C29   aromatic  1.415  0.020  1.415
 A2E  C34  C35   aromatic  1.368  0.020  1.368
 A2E  C34  H34   single    0.930  0.020  1.080
 A2E  C29  C37   aromatic  1.415  0.020  1.415
 A2E  C37  C36   aromatic  1.369  0.020  1.369
 A2E  C37  H37   single    0.930  0.020  1.080
 A2E  C36  C35   aromatic  1.410  0.020  1.410
 A2E  C36  H36   single    0.930  0.020  1.080
 A2E  C35  H35   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
 A2E  N10   C9   C8    113.16  3.000
 A2E  N10   C9   O11   120.63  3.000
 A2E  C8    C9   O11   126.21  3.000
 A2E  H8    C8   C7    121.06  3.000
 A2E  H8    C8   C9    118.08  3.000
 A2E  C7    C8   C9    120.86  3.000
 A2E  H10   N10  C5    117.51  3.000
 A2E  H10   N10  C9    115.74  3.000
 A2E  C5    N10  C9    126.75  3.000
 A2E  C4    C5   C6    123.78  3.000
 A2E  C4    C5   N10   119.87  3.000
 A2E  C6    C5   N10   116.35  3.000
 A2E  H62   C6   H61   106.35  3.000
 A2E  H62   C6   C1    110.96  3.000
 A2E  H61   C6   C1    110.15  3.000
 A2E  H62   C6   C5    109.54  3.000
 A2E  H61   C6   C5    109.00  3.000
 A2E  C1    C6   C5    110.72  3.000
 A2E  C3    C4   C7    121.02  3.000
 A2E  C3    C4   C5    122.49  3.000
 A2E  C7    C4   C5    116.45  3.000
 A2E  H7    C7   C4    119.55  3.000
 A2E  H7    C7   C8    117.61  3.000
 A2E  C4    C7   C8    122.84  3.000
 A2E  H3    C3   N12   110.58  3.000
 A2E  H3    C3   C2    107.78  3.000
 A2E  N12   C3   C2    109.87  3.000
 A2E  H3    C3   C4    107.25  3.000
 A2E  N12   C3   C4    109.86  3.000
 A2E  C2    C3   C4    111.45  3.000
 A2E  H22   C2   H21   106.97  3.000
 A2E  H22   C2   C1    109.49  3.000
 A2E  H21   C2   C1    109.96  3.000
 A2E  H22   C2   C3    108.35  3.000
 A2E  H21   C2   C3    109.91  3.000
 A2E  C1    C2   C3    112.02  3.000
 A2E  H12A  C1   H11   106.87  3.000
 A2E  H12A  C1   C2    110.35  3.000
 A2E  H11   C1   C2    110.12  3.000
 A2E  H12A  C1   C6    109.63  3.000
 A2E  H11   C1   C6    109.74  3.000
 A2E  C2    C1   C6    110.08  3.000
 A2E  H12   N12  C13   106.91  3.000
 A2E  H12   N12  C3    109.09  3.000
 A2E  C13   N12  C3    113.65  3.000
 A2E  H132  C13  H131  106.16  3.000
 A2E  H132  C13  C14   109.43  3.000
 A2E  H131  C13  C14   108.82  3.000
 A2E  H132  C13  N12   112.01  3.000
 A2E  H131  C13  N12   109.31  3.000
 A2E  C14   C13  N12   110.96  3.000
 A2E  H142  C14  H141  106.38  3.000
 A2E  H142  C14  C15   109.78  3.000
 A2E  H141  C14  C15   109.24  3.000
 A2E  H142  C14  C13   109.14  3.000
 A2E  H141  C14  C13   109.34  3.000
 A2E  C15   C14  C13   112.77  3.000
 A2E  H152  C15  H151  106.08  3.000
 A2E  H152  C15  C16   109.32  3.000
 A2E  H151  C15  C16   109.31  3.000
 A2E  H152  C15  C14   109.44  3.000
 A2E  H151  C15  C14   109.50  3.000
 A2E  C16   C15  C14   112.95  3.000
 A2E  H162  C16  H161  106.00  3.000
 A2E  H162  C16  C17   109.32  3.000
 A2E  H161  C16  C17   109.34  3.000
 A2E  H162  C16  C15   109.31  3.000
 A2E  H161  C16  C15   109.27  3.000
 A2E  C17   C16  C15   113.33  3.000
 A2E  H172  C17  H171  106.02  3.000
 A2E  H172  C17  C18   109.35  3.000
 A2E  H171  C17  C18   109.36  3.000
 A2E  H172  C17  C16   109.35  3.000
 A2E  H171  C17  C16   109.40  3.000
 A2E  C18   C17  C16   113.12  3.000
 A2E  H182  C18  H181  105.98  3.000
 A2E  H182  C18  C19   109.28  3.000
 A2E  H181  C18  C19   109.33  3.000
 A2E  H182  C18  C17   109.31  3.000
 A2E  H181  C18  C17   109.28  3.000
 A2E  C19   C18  C17   113.40  3.000
 A2E  H192  C19  H191  106.06  3.000
 A2E  H192  C19  C20   109.37  3.000
 A2E  H191  C19  C20   109.37  3.000
 A2E  H192  C19  C18   109.39  3.000
 A2E  H191  C19  C18   109.44  3.000
 A2E  C20   C19  C18   112.99  3.000
 A2E  H202  C20  H201  106.06  3.000
 A2E  H202  C20  C21   109.44  3.000
 A2E  H201  C20  C21   109.35  3.000
 A2E  H202  C20  C19   109.27  3.000
 A2E  H201  C20  C19   109.25  3.000
 A2E  C21   C20  C19   113.22  3.000
 A2E  H212  C21  H211  106.52  3.000
 A2E  H212  C21  C22   109.13  3.000
 A2E  H211  C21  C22   109.48  3.000
 A2E  H212  C21  C20   110.00  3.000
 A2E  H211  C21  C20   109.48  3.000
 A2E  C22   C21  C20   112.08  3.000
 A2E  H222  C22  H221  106.10  3.000
 A2E  H222  C22  N23   111.17  3.000
 A2E  H221  C22  N23   108.85  3.000
 A2E  H222  C22  C21   109.84  3.000
 A2E  H221  C22  C21   109.51  3.000
 A2E  N23   C22  C21   111.22  3.000
 A2E  H23   N23  C24   111.21  3.000
 A2E  H23   N23  C22   109.41  3.000
 A2E  C24   N23  C22   115.65  3.000
 A2E  C29   C24  C25   119.22  3.000
 A2E  C29   C24  N23   121.15  3.000
 A2E  C25   C24  N23   119.63  3.000
 A2E  C26   C25  C30   121.09  3.000
 A2E  C26   C25  C24   118.10  3.000
 A2E  C30   C25  C24   120.64  3.000
 A2E  H302  C30  H301  105.34  3.000
 A2E  H302  C30  C31   109.19  3.000
 A2E  H301  C30  C31   109.37  3.000
 A2E  H302  C30  C25   110.83  3.000
 A2E  H301  C30  C25   107.83  3.000
 A2E  C31   C30  C25   113.92  3.000
 A2E  N27   C26  C33   115.87  3.000
 A2E  N27   C26  C25   123.54  3.000
 A2E  C33   C26  C25   120.59  3.000
 A2E  H332  C33  H331  106.13  3.000
 A2E  H332  C33  C32   108.85  3.000
 A2E  H331  C33  C32   111.59  3.000
 A2E  H332  C33  C26   107.87  3.000
 A2E  H331  C33  C26   108.71  3.000
 A2E  C32   C33  C26   113.38  3.000
 A2E  H322  C32  H321  106.75  3.000
 A2E  H322  C32  C31   110.97  3.000
 A2E  H321  C32  C31   109.84  3.000
 A2E  H322  C32  C33   109.70  3.000
 A2E  H321  C32  C33   110.13  3.000
 A2E  C31   C32  C33   109.42  3.000
 A2E  H312  C31  H311  106.66  3.000
 A2E  H312  C31  C32   109.21  3.000
 A2E  H311  C31  C32   111.06  3.000
 A2E  H312  C31  C30   109.82  3.000
 A2E  H311  C31  C30   109.18  3.000
 A2E  C32   C31  C30   110.83  3.000
 A2E  C28   N27  C26   119.19  3.000
 A2E  C29   C28  C34   119.24  3.000
 A2E  C29   C28  N27   122.36  3.000
 A2E  C34   C28  N27   118.40  3.000
 A2E  H34   C34  C35   121.16  3.000
 A2E  H34   C34  C28   118.22  3.000
 A2E  C35   C34  C28   120.63  3.000
 A2E  C37   C29  C28   118.86  3.000
 A2E  C37   C29  C24   123.58  3.000
 A2E  C28   C29  C24   117.56  3.000
 A2E  H37   C37  C36   118.91  3.000
 A2E  H37   C37  C29   120.36  3.000
 A2E  C36   C37  C29   120.72  3.000
 A2E  H36   C36  C35   119.74  3.000
 A2E  H36   C36  C37   119.94  3.000
 A2E  C35   C36  C37   120.32  3.000
 A2E  H35   C35  C36   119.67  3.000
 A2E  H35   C35  C34   120.11  3.000
 A2E  C36   C35  C34   120.22  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
 A2E  CONST_01  C4   C7   C8   C9      0.00   0.0  0
 A2E  CONST_02  C4   C5   N10  C9      0.00   0.0  0
 A2E  CONST_03  C5   N10  C9   C8      0.00   0.0  0
 A2E  CONST_04  C5   C4   C7   C8      0.00   0.0  0
 A2E  CONST_05  C7   C8   C9   N10     0.00   0.0  0
 A2E  CONST_06  C7   C4   C5   N10     0.00   0.0  0
 A2E  CONST_07  N27  C26  C25  C24     0.00   0.0  0
 A2E  CONST_08  N27  C28  C29  C24     0.00   0.0  0
 A2E  CONST_09  C34  C28  C29  C24   180.00   0.0  0
 A2E  CONST_10  C36  C37  C29  C24   180.00   0.0  0
 A2E  CONST_11  C28  C29  C24  C25     0.00   0.0  0
 A2E  CONST_12  C37  C29  C24  C25   180.00   0.0  0
 A2E  CONST_13  C28  N27  C26  C25     0.00   0.0  0
 A2E  CONST_14  C29  C24  C25  C26     0.00   0.0  0
 A2E  CONST_15  C34  C28  N27  C26   180.00   0.0  0
 A2E  CONST_16  C29  C28  N27  C26     0.00   0.0  0
 A2E  CONST_17  C35  C34  C28  N27   180.00   0.0  0
 A2E  CONST_18  C37  C29  C28  N27   180.00   0.0  0
 A2E  CONST_19  C36  C35  C34  C28     0.00   0.0  0
 A2E  CONST_20  C36  C37  C29  C28     0.00   0.0  0
 A2E  CONST_21  C37  C29  C28  C34     0.00   0.0  0
 A2E  CONST_22  C37  C36  C35  C34     0.00   0.0  0
 A2E  CONST_23  C35  C34  C28  C29     0.00   0.0  0
 A2E  CONST_24  C35  C36  C37  C29     0.00   0.0  0
 A2E  CONST_25  C7   C8   C9   O11   180.00   0.0  0
 A2E  CONST_26  C5   N10  C9   O11   180.00   0.0  0
 A2E  CONST_27  C30  C25  C24  N23     0.00   0.0  0
 A2E  CONST_28  C26  C25  C24  N23   180.00   0.0  0
 A2E  CONST_29  C28  C29  C24  N23   180.00   0.0  0
 A2E  CONST_30  C37  C29  C24  N23     0.00   0.0  0
 A2E  CONST_31  H7   C7   C8   C9    180.00   0.0  0
 A2E  CONST_32  H10  N10  C9   C8    180.00   0.0  0
 A2E  CONST_33  H8   C8   C9   N10   180.00   0.0  0
 A2E  CONST_34  H37  C37  C29  C24     0.00   0.0  0
 A2E  CONST_35  H34  C34  C28  N27     0.00   0.0  0
 A2E  CONST_36  H35  C35  C34  C28   180.00   0.0  0
 A2E  CONST_37  H36  C36  C35  C34   180.00   0.0  0
 A2E  Var_01    C1   C6   C5   N10   160.35  30.0  1
 A2E  Var_02    C2   C1   C6   C5     49.45  30.0  1
 A2E  Var_03    C3   C2   C1   C6    -63.46  30.0  1
 A2E  Var_04    C31  C30  C25  C24   168.09  30.0  1
 A2E  Var_05    C32  C31  C30  C25    45.35  30.0  1
 A2E  Var_06    C32  C33  C26  C25   -22.87  30.0  1
 A2E  Var_07    C33  C32  C31  C30   -62.98  30.0  1
 A2E  Var_08    C31  C32  C33  C26    51.01  30.0  1
 A2E  Var_09    C14  C13  N12  C3    172.82  30.0  3
 A2E  Var_10    C24  N23  C22  C21   169.91  30.0  3
 A2E  Var_11    C15  C14  C13  N12  -179.36  30.0  3
 A2E  Var_12    C16  C15  C14  C13  -179.95  30.0  3
 A2E  Var_13    C17  C16  C15  C14  -179.57  30.0  3
 A2E  Var_14    C18  C17  C16  C15   179.88  30.0  3
 A2E  Var_15    C19  C18  C17  C16  -179.89  30.0  3
 A2E  Var_16    C20  C19  C18  C17   179.93  30.0  3
 A2E  Var_17    C21  C20  C19  C18  -179.96  30.0  3
 A2E  Var_18    C22  C21  C20  C19   179.89  30.0  3
 A2E  Var_19    N23  C22  C21  C20   178.64  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
 A2E  chir_01  C3  C4  C2  N12  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
 A2E  plan-1  N23  0.020
 A2E  plan-1  C24  0.020
 A2E  plan-1  C25  0.020
 A2E  plan-1  C30  0.020
 A2E  plan-1  C26  0.020
 A2E  plan-1  C33  0.020
 A2E  plan-1  N27  0.020
 A2E  plan-1  C28  0.020
 A2E  plan-1  C34  0.020
 A2E  plan-1  C29  0.020
 A2E  plan-1  C37  0.020
 A2E  plan-1  C36  0.020
 A2E  plan-1  C35  0.020
 A2E  plan-1  H34  0.020
 A2E  plan-1  H37  0.020
 A2E  plan-1  H36  0.020
 A2E  plan-1  H35  0.020
 A2E  plan-2  O11  0.020
 A2E  plan-2  C9   0.020
 A2E  plan-2  C8   0.020
 A2E  plan-2  N10  0.020
 A2E  plan-2  C5   0.020
 A2E  plan-2  C6   0.020
 A2E  plan-2  C4   0.020
 A2E  plan-2  C7   0.020
 A2E  plan-2  C3   0.020
 A2E  plan-2  H8   0.020
 A2E  plan-2  H10  0.020
 A2E  plan-2  H7   0.020
 A2E  plan-3  C22  0.020
 A2E  plan-3  N23  0.020
 A2E  plan-3  C24  0.020
 A2E  plan-3  H23  0.020

