# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:17:30 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (5R)-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
 A1E  A1E  (5R)-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_A1E
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
 A1E  C1    C  CH2   0  -0.449   10.2995   2.0043   1.7018
 A1E  C2    C  CH2   0  -0.460    8.8623   1.9084   1.2128
 A1E  C3    C  CH1   0  -0.107    8.5524   0.5111   0.6720
 A1E  C4    C  CR6   0  -0.070    9.6524   0.0337  -0.2538
 A1E  C5    C  CR6   0   0.381   10.8804   0.6278  -0.2954
 A1E  C6    C  CH2   0  -0.523   11.2686   1.8039   0.5455
 A1E  C7    C  CR16  0  -0.115    9.4484  -1.0833  -1.1046
 A1E  C8    C  CR16  0  -0.473   10.4132  -1.5482  -1.9418
 A1E  C9    C  CR6   0   0.515   11.7011  -0.9171  -2.0073
 A1E  N10   N  NR16  0  -0.714   11.8300   0.1521  -1.1445
 A1E  O11   O  OC    0  -0.522   12.6372  -1.2508  -2.7333
 A1E  N12   N  NH1   0  -0.599    7.2717   0.3931  -0.0025
 A1E  C13   C  CH2   0  -0.251    6.1083   0.5210   0.8559
 A1E  C14   C  CH2   0  -0.438    4.8278   0.3035   0.0652
 A1E  C15   C  CH2   0  -0.417    3.5752   0.4082   0.9254
 A1E  C16   C  CH2   0  -0.411    2.2915   0.2033   0.1313
 A1E  C17   C  CH2   0  -0.412    1.0313   0.3085   0.9808
 A1E  C18   C  CH2   0  -0.412   -0.2475   0.1018   0.1793
 A1E  C19   C  CH2   0  -0.412   -1.5139   0.2267   1.0166
 A1E  C20   C  CH2   0  -0.418   -2.7855   0.0027   0.2083
 A1E  C21   C  CH2   0  -0.447   -4.0557   0.1765   1.0303
 A1E  C22   C  CH2   0  -0.286   -5.3077  -0.1087   0.2192
 A1E  N23   N  NH1   0  -0.674   -6.5081   0.1373   1.0197
 A1E  C24   C  CR6   0   0.336   -7.7443  -0.0639   0.3975
 A1E  C25   C  CR66  0   0.068   -8.5119  -1.2350   0.6700
 A1E  C26   C  CR66  0   0.160   -9.7845  -1.3417   0.0607
 A1E  N27   N  N     0  -0.478  -10.2638  -0.4026  -0.7802
 A1E  C28   C  CR6   0   0.175   -9.5335   0.6556  -1.0386
 A1E  C29   C  CR6   0  -0.020   -8.2549   0.8888  -0.4655
 A1E  C30   C  CR16  0  -0.345   -8.0658  -2.2882   1.5030
 A1E  C31   C  CR16  0  -0.255   -8.8596  -3.3777   1.7425
 A1E  C32   C  CR16  0  -0.265  -10.1386  -3.4674   1.1579
 A1E  C33   C  CR16  0  -0.296  -10.5883  -2.4739   0.3323
 A1E  C34   C  CH2   0  -0.508  -10.1371   1.6492  -1.9962
 A1E  C35   C  CH2   0  -0.447   -9.6046   3.0606  -1.8085
 A1E  C36   C  CH2   0  -0.442   -8.0864   3.0298  -1.8350
 A1E  C37   C  CH2   0  -0.494   -7.5353   2.1979  -0.6838
 A1E  H11   H  HCH2  0   0.247   10.4849   2.9730   2.1676
 A1E  H12A  H  HCH2  0   0.233   10.4798   1.2456   2.4688
 A1E  H21   H  HCH2  0   0.222    8.6964   2.6436   0.4164
 A1E  H22   H  HCH2  0   0.243    8.1693   2.1550   2.0192
 A1E  H3    H  HCH1  0   0.236    8.5139  -0.1781   1.5264
 A1E  H61   H  HCH2  0   0.269   12.2890   1.6702   0.9141
 A1E  H62   H  HCH2  0   0.269   11.2867   2.6968  -0.0887
 A1E  H7    H  HCR6  0   0.263    8.4808  -1.5690  -1.0854
 A1E  H8    H  HCR6  0   0.263   10.2361  -2.4030  -2.5804
 A1E  H10   H  HNR6  0   0.412   12.7308   0.6139  -1.1472
 A1E  H12   H  HNH1  0   0.335    7.2223   1.0839  -0.7444
 A1E  H131  H  HCH2  0   0.213    6.1822  -0.2380   1.6419
 A1E  H132  H  HCH2  0   0.189    6.0496   1.4915   1.3721
 A1E  H141  H  HCH2  0   0.212    4.7730   1.0421  -0.7428
 A1E  H142  H  HCH2  0   0.214    4.8671  -0.6787  -0.4160
 A1E  H151  H  HCH2  0   0.209    3.6244  -0.3308   1.7328
 A1E  H152  H  HCH2  0   0.209    3.5478   1.3889   1.4133
 A1E  H161  H  HCH2  0   0.207    2.2456   0.9416  -0.6771
 A1E  H162  H  HCH2  0   0.207    2.3186  -0.7775  -0.3565
 A1E  H171  H  HCH2  0   0.207    1.0755  -0.4283   1.7906
 A1E  H172  H  HCH2  0   0.207    1.0025   1.2906   1.4663
 A1E  H181  H  HCH2  0   0.207   -0.2825   0.8297  -0.6391
 A1E  H182  H  HCH2  0   0.207   -0.2226  -0.8854  -0.2956
 A1E  H191  H  HCH2  0   0.209   -1.4782  -0.4923   1.8424
 A1E  H192  H  HCH2  0   0.209   -1.5456   1.2193   1.4795
 A1E  H201  H  HCH2  0   0.213   -2.8043   0.7003  -0.6361
 A1E  H202  H  HCH2  0   0.213   -2.7648  -1.0018  -0.2280
 A1E  H211  H  HCH2  0   0.219   -4.0252  -0.4927   1.8976
 A1E  H212  H  HCH2  0   0.224   -4.1070   1.1961   1.4235
 A1E  H221  H  HCH2  0   0.235   -5.3215   0.5364  -0.6606
 A1E  H222  H  HCH2  0   0.221   -5.2806  -1.1411  -0.1540
 A1E  H23   H  HNH1  0   0.367   -6.4455  -0.3889   1.8804
 A1E  H30   H  HCR6  0   0.243   -7.0823  -2.2534   1.9540
 A1E  H31   H  HCR6  0   0.260   -8.5018  -4.1767   2.3784
 A1E  H32   H  HCR6  0   0.260  -10.7616  -4.3291   1.3597
 A1E  H33   H  HCR6  0   0.255  -11.5645  -2.5322  -0.1323
 A1E  H341  H  HCH2  0   0.251  -11.2229   1.6106  -1.8964
 A1E  H342  H  HCH2  0   0.249   -9.9125   1.3171  -3.0168
 A1E  H351  H  HCH2  0   0.224   -9.9526   3.4709  -0.8550
 A1E  H352  H  HCH2  0   0.239   -9.9951   3.7108  -2.5935
 A1E  H361  H  HCH2  0   0.238   -7.6720   4.0379  -1.7782
 A1E  H362  H  HCH2  0   0.223   -7.7544   2.6076  -2.7885
 A1E  H371  H  HCH2  0   0.244   -7.6019   2.7739   0.2459
 A1E  H372  H  HCH2  0   0.250   -6.4702   2.0380  -0.8469

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
 A1E  C1   C2    single    1.521  0.020  1.521
 A1E  C1   C6    single    1.522  0.020  1.522
 A1E  C1   H11   single    0.970  0.020  1.090
 A1E  C1   H12A  single    0.970  0.020  1.090
 A1E  C2   C3    single    1.530  0.020  1.530
 A1E  C2   H21   single    0.970  0.020  1.090
 A1E  C2   H22   single    0.970  0.020  1.090
 A1E  C3   C4    single    1.515  0.020  1.515
 A1E  C3   N12   single    1.452  0.020  1.452
 A1E  C3   H3    single    0.970  0.020  1.090
 A1E  C4   C5    aromatic  1.365  0.020  1.365
 A1E  C4   C7    aromatic  1.419  0.020  1.419
 A1E  C5   C6    single    1.497  0.020  1.497
 A1E  C5   N10   aromatic  1.360  0.020  1.360
 A1E  C6   H61   single    0.970  0.020  1.090
 A1E  C6   H62   single    0.970  0.020  1.090
 A1E  C7   C8    aromatic  1.359  0.020  1.359
 A1E  C7   H7    single    0.930  0.020  1.080
 A1E  C8   C9    aromatic  1.436  0.020  1.436
 A1E  C8   H8    single    0.930  0.020  1.080
 A1E  C9   N10   aromatic  1.380  0.020  1.380
 A1E  C9   O11   double    1.231  0.020  1.231
 A1E  N10  H10   single    0.860  0.020  1.020
 A1E  N12  C13   single    1.451  0.020  1.451
 A1E  N12  H12   single    0.890  0.020  1.040
 A1E  C13  C14   single    1.521  0.020  1.521
 A1E  C13  H131  single    0.970  0.020  1.090
 A1E  C13  H132  single    0.970  0.020  1.090
 A1E  C14  C15   single    1.523  0.020  1.523
 A1E  C14  H141  single    0.970  0.020  1.090
 A1E  C14  H142  single    0.970  0.020  1.090
 A1E  C15  C16   single    1.523  0.020  1.523
 A1E  C15  H151  single    0.970  0.020  1.090
 A1E  C15  H152  single    0.970  0.020  1.090
 A1E  C16  C17   single    1.523  0.020  1.523
 A1E  C16  H161  single    0.970  0.020  1.090
 A1E  C16  H162  single    0.970  0.020  1.090
 A1E  C17  C18   single    1.523  0.020  1.523
 A1E  C17  H171  single    0.970  0.020  1.090
 A1E  C17  H172  single    0.970  0.020  1.090
 A1E  C18  C19   single    1.523  0.020  1.523
 A1E  C18  H181  single    0.970  0.020  1.090
 A1E  C18  H182  single    0.970  0.020  1.090
 A1E  C19  C20   single    1.523  0.020  1.523
 A1E  C19  H191  single    0.970  0.020  1.090
 A1E  C19  H192  single    0.970  0.020  1.090
 A1E  C20  C21   single    1.523  0.020  1.523
 A1E  C20  H201  single    0.970  0.020  1.090
 A1E  C20  H202  single    0.970  0.020  1.090
 A1E  C21  C22   single    1.519  0.020  1.519
 A1E  C21  H211  single    0.970  0.020  1.090
 A1E  C21  H212  single    0.970  0.020  1.090
 A1E  C22  N23   single    1.464  0.020  1.464
 A1E  C22  H221  single    0.970  0.020  1.090
 A1E  C22  H222  single    0.970  0.020  1.090
 A1E  N23  C24   single    1.399  0.020  1.399
 A1E  N23  H23   single    0.890  0.020  1.040
 A1E  C24  C25   aromatic  1.426  0.020  1.426
 A1E  C24  C29   aromatic  1.383  0.020  1.383
 A1E  C25  C26   aromatic  1.415  0.020  1.415
 A1E  C25  C30   aromatic  1.415  0.020  1.415
 A1E  C26  N27   aromatic  1.349  0.020  1.349
 A1E  C26  C33   aromatic  1.415  0.020  1.415
 A1E  N27  C28   aromatic  1.311  0.020  1.311
 A1E  C28  C29   aromatic  1.420  0.020  1.420
 A1E  C28  C34   single    1.506  0.020  1.506
 A1E  C29  C37   single    1.510  0.020  1.510
 A1E  C30  C31   aromatic  1.369  0.020  1.369
 A1E  C30  H30   single    0.930  0.020  1.080
 A1E  C31  C32   aromatic  1.409  0.020  1.409
 A1E  C31  H31   single    0.930  0.020  1.080
 A1E  C32  C33   aromatic  1.368  0.020  1.368
 A1E  C32  H32   single    0.930  0.020  1.080
 A1E  C33  H33   single    0.930  0.020  1.080
 A1E  C34  C35   single    1.520  0.020  1.520
 A1E  C34  H341  single    0.970  0.020  1.090
 A1E  C34  H342  single    0.970  0.020  1.090
 A1E  C35  C36   single    1.519  0.020  1.519
 A1E  C35  H351  single    0.970  0.020  1.090
 A1E  C35  H352  single    0.970  0.020  1.090
 A1E  C36  C37   single    1.524  0.020  1.524
 A1E  C36  H361  single    0.970  0.020  1.090
 A1E  C36  H362  single    0.970  0.020  1.090
 A1E  C37  H371  single    0.970  0.020  1.090
 A1E  C37  H372  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
 A1E  H12A  C1   H11   106.77  3.000
 A1E  H12A  C1   C6    109.65  3.000
 A1E  H11   C1   C6    109.46  3.000
 A1E  H12A  C1   C2    109.72  3.000
 A1E  H11   C1   C2    110.73  3.000
 A1E  C6    C1   C2    110.43  3.000
 A1E  H22   C2   H21   106.80  3.000
 A1E  H22   C2   C3    109.81  3.000
 A1E  H21   C2   C3    108.97  3.000
 A1E  H22   C2   C1    110.37  3.000
 A1E  H21   C2   C1    109.52  3.000
 A1E  C3    C2   C1    111.26  3.000
 A1E  H3    C3   N12   106.23  3.000
 A1E  H3    C3   C4    107.64  3.000
 A1E  N12   C3   C4    109.32  3.000
 A1E  H3    C3   C2    107.77  3.000
 A1E  N12   C3   C2    114.65  3.000
 A1E  C4    C3   C2    110.90  3.000
 A1E  C7    C4   C5    116.99  3.000
 A1E  C7    C4   C3    120.68  3.000
 A1E  C5    C4   C3    122.33  3.000
 A1E  N10   C5   C6    116.39  3.000
 A1E  N10   C5   C4    119.68  3.000
 A1E  C6    C5   C4    123.93  3.000
 A1E  H62   C6   H61   106.23  3.000
 A1E  H62   C6   C5    108.63  3.000
 A1E  H61   C6   C5    109.59  3.000
 A1E  H62   C6   C1    110.06  3.000
 A1E  H61   C6   C1    110.75  3.000
 A1E  C5    C6   C1    111.41  3.000
 A1E  H7    C7   C8    119.46  3.000
 A1E  H7    C7   C4    118.09  3.000
 A1E  C8    C7   C4    122.45  3.000
 A1E  H8    C8   C9    117.86  3.000
 A1E  H8    C8   C7    121.18  3.000
 A1E  C9    C8   C7    120.96  3.000
 A1E  O11   C9   N10   120.52  3.000
 A1E  O11   C9   C8    126.16  3.000
 A1E  N10   C9   C8    113.32  3.000
 A1E  H10   N10  C9    115.78  3.000
 A1E  H10   N10  C5    117.62  3.000
 A1E  C9    N10  C5    126.60  3.000
 A1E  H12   N12  C13   109.47  3.000
 A1E  H12   N12  C3    109.10  3.000
 A1E  C13   N12  C3    115.15  3.000
 A1E  H132  C13  H131  106.14  3.000
 A1E  H132  C13  C14   108.97  3.000
 A1E  H131  C13  C14   109.32  3.000
 A1E  H132  C13  N12   113.44  3.000
 A1E  H131  C13  N12   108.02  3.000
 A1E  C14   C13  N12   110.79  3.000
 A1E  H142  C14  H141  106.40  3.000
 A1E  H142  C14  C15   109.85  3.000
 A1E  H141  C14  C15   109.20  3.000
 A1E  H142  C14  C13   109.07  3.000
 A1E  H141  C14  C13   109.21  3.000
 A1E  C15   C14  C13   112.89  3.000
 A1E  H152  C15  H151  106.07  3.000
 A1E  H152  C15  C16   109.35  3.000
 A1E  H151  C15  C16   109.35  3.000
 A1E  H152  C15  C14   109.49  3.000
 A1E  H151  C15  C14   109.44  3.000
 A1E  C16   C15  C14   112.91  3.000
 A1E  H162  C16  H161  106.00  3.000
 A1E  H162  C16  C17   109.30  3.000
 A1E  H161  C16  C17   109.28  3.000
 A1E  H162  C16  C15   109.37  3.000
 A1E  H161  C16  C15   109.23  3.000
 A1E  C17   C16  C15   113.40  3.000
 A1E  H172  C17  H171  106.04  3.000
 A1E  H172  C17  C18   109.43  3.000
 A1E  H171  C17  C18   109.36  3.000
 A1E  H172  C17  C16   109.31  3.000
 A1E  H171  C17  C16   109.41  3.000
 A1E  C18   C17  C16   113.06  3.000
 A1E  H182  C18  H181  105.99  3.000
 A1E  H182  C18  C19   109.33  3.000
 A1E  H181  C18  C19   109.24  3.000
 A1E  H182  C18  C17   109.34  3.000
 A1E  H181  C18  C17   109.25  3.000
 A1E  C19   C18  C17   113.43  3.000
 A1E  H192  C19  H191  106.08  3.000
 A1E  H192  C19  C20   109.46  3.000
 A1E  H191  C19  C20   109.31  3.000
 A1E  H192  C19  C18   109.31  3.000
 A1E  H191  C19  C18   109.48  3.000
 A1E  C20   C19  C18   112.97  3.000
 A1E  H202  C20  H201  106.10  3.000
 A1E  H202  C20  C21   109.60  3.000
 A1E  H201  C20  C21   109.21  3.000
 A1E  H202  C20  C19   109.29  3.000
 A1E  H201  C20  C19   109.25  3.000
 A1E  C21   C20  C19   113.14  3.000
 A1E  H212  C21  H211  106.62  3.000
 A1E  H212  C21  C22   109.16  3.000
 A1E  H211  C21  C22   109.32  3.000
 A1E  H212  C21  C20   109.85  3.000
 A1E  H211  C21  C20   109.53  3.000
 A1E  C22   C21  C20   112.20  3.000
 A1E  H222  C22  H221  106.38  3.000
 A1E  H222  C22  N23   111.36  3.000
 A1E  H221  C22  N23   109.35  3.000
 A1E  H222  C22  C21   109.73  3.000
 A1E  H221  C22  C21   109.27  3.000
 A1E  N23   C22  C21   110.64  3.000
 A1E  H23   N23  C24   111.02  3.000
 A1E  H23   N23  C22   109.11  3.000
 A1E  C24   N23  C22   117.23  3.000
 A1E  C29   C24  C25   119.08  3.000
 A1E  C29   C24  N23   120.32  3.000
 A1E  C25   C24  N23   120.58  3.000
 A1E  C30   C25  C26   118.74  3.000
 A1E  C30   C25  C24   123.63  3.000
 A1E  C26   C25  C24   117.62  3.000
 A1E  C33   C26  N27   118.36  3.000
 A1E  C33   C26  C25   119.26  3.000
 A1E  N27   C26  C25   122.38  3.000
 A1E  C28   N27  C26   119.13  3.000
 A1E  C34   C28  C29   120.59  3.000
 A1E  C34   C28  N27   115.75  3.000
 A1E  C29   C28  N27   123.66  3.000
 A1E  C37   C29  C28   120.87  3.000
 A1E  C37   C29  C24   120.77  3.000
 A1E  C28   C29  C24   118.09  3.000
 A1E  H30   C30  C31   118.64  3.000
 A1E  H30   C30  C25   120.52  3.000
 A1E  C31   C30  C25   120.84  3.000
 A1E  H31   C31  C32   119.79  3.000
 A1E  H31   C31  C30   119.92  3.000
 A1E  C32   C31  C30   120.28  3.000
 A1E  H32   C32  C33   120.10  3.000
 A1E  H32   C32  C31   119.72  3.000
 A1E  C33   C32  C31   120.17  3.000
 A1E  H33   C33  C32   121.09  3.000
 A1E  H33   C33  C26   118.23  3.000
 A1E  C32   C33  C26   120.68  3.000
 A1E  H342  C34  H341  106.16  3.000
 A1E  H342  C34  C35   108.93  3.000
 A1E  H341  C34  C35   111.72  3.000
 A1E  H342  C34  C28   108.05  3.000
 A1E  H341  C34  C28   108.50  3.000
 A1E  C35   C34  C28   113.18  3.000
 A1E  H352  C35  H351  106.82  3.000
 A1E  H352  C35  C36   110.93  3.000
 A1E  H351  C35  C36   109.91  3.000
 A1E  H352  C35  C34   109.81  3.000
 A1E  H351  C35  C34   110.13  3.000
 A1E  C36   C35  C34   109.22  3.000
 A1E  H362  C36  H361  106.64  3.000
 A1E  H362  C36  C37   109.75  3.000
 A1E  H361  C36  C37   109.13  3.000
 A1E  H362  C36  C35   109.05  3.000
 A1E  H361  C36  C35   111.10  3.000
 A1E  C37   C36  C35   111.07  3.000
 A1E  H372  C37  H371  105.28  3.000
 A1E  H372  C37  C36   108.71  3.000
 A1E  H371  C37  C36   109.39  3.000
 A1E  H372  C37  C29   111.13  3.000
 A1E  H371  C37  C29   107.71  3.000
 A1E  C36   C37  C29   114.23  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
 A1E  CONST_01  C9   N10  C5   C4      0.00   0.0  0
 A1E  CONST_02  C9   C8   C7   C4      0.00   0.0  0
 A1E  CONST_03  C8   C7   C4   C5      0.00   0.0  0
 A1E  CONST_04  C8   C9   N10  C5      0.00   0.0  0
 A1E  CONST_05  N10  C5   C4   C7      0.00   0.0  0
 A1E  CONST_06  N10  C9   C8   C7      0.00   0.0  0
 A1E  CONST_07  N27  C26  C25  C24     0.00   0.0  0
 A1E  CONST_08  C33  C26  C25  C24   180.00   0.0  0
 A1E  CONST_09  C31  C30  C25  C24   180.00   0.0  0
 A1E  CONST_10  N27  C28  C29  C24     0.00   0.0  0
 A1E  CONST_11  C28  C29  C24  C25     0.00   0.0  0
 A1E  CONST_12  C28  N27  C26  C25     0.00   0.0  0
 A1E  CONST_13  C32  C33  C26  C25     0.00   0.0  0
 A1E  CONST_14  C32  C31  C30  C25     0.00   0.0  0
 A1E  CONST_15  C29  C24  C25  C26     0.00   0.0  0
 A1E  CONST_16  C31  C30  C25  C26     0.00   0.0  0
 A1E  CONST_17  C29  C28  N27  C26     0.00   0.0  0
 A1E  CONST_18  C31  C32  C33  C26     0.00   0.0  0
 A1E  CONST_19  C30  C25  C26  N27   180.00   0.0  0
 A1E  CONST_20  C32  C33  C26  N27   180.00   0.0  0
 A1E  CONST_21  C33  C26  N27  C28   180.00   0.0  0
 A1E  CONST_22  C30  C25  C24  C29   180.00   0.0  0
 A1E  CONST_23  C33  C26  C25  C30     0.00   0.0  0
 A1E  CONST_24  C33  C32  C31  C30     0.00   0.0  0
 A1E  CONST_25  O11  C9   N10  C5    180.00   0.0  0
 A1E  CONST_26  O11  C9   C8   C7    180.00   0.0  0
 A1E  CONST_27  C26  C25  C24  N23   180.00   0.0  0
 A1E  CONST_28  C30  C25  C24  N23     0.00   0.0  0
 A1E  CONST_29  C28  C29  C24  N23   180.00   0.0  0
 A1E  CONST_30  C37  C29  C24  N23     0.00   0.0  0
 A1E  CONST_31  H7   C7   C4   C3      0.00   0.0  0
 A1E  CONST_32  H10  N10  C5   C4    180.00   0.0  0
 A1E  CONST_33  H8   C8   C7   C4    180.00   0.0  0
 A1E  CONST_34  H30  C30  C25  C24     0.00   0.0  0
 A1E  CONST_35  H33  C33  C26  C25   180.00   0.0  0
 A1E  CONST_36  H31  C31  C30  C25   180.00   0.0  0
 A1E  CONST_37  H32  C32  C33  C26   180.00   0.0  0
 A1E  Var_01    C4   C5   C6   C1     15.99  30.0  1
 A1E  Var_02    C5   C6   C1   C2    -46.31  30.0  1
 A1E  Var_03    C6   C1   C2   C3     63.74  30.0  1
 A1E  Var_04    C36  C37  C29  C24   169.80  30.0  1
 A1E  Var_05    C35  C34  C28  N27   154.76  30.0  1
 A1E  Var_06    C36  C35  C34  C28    52.17  30.0  1
 A1E  Var_07    C35  C36  C37  C29    44.30  30.0  1
 A1E  Var_08    C37  C36  C35  C34   -62.61  30.0  1
 A1E  Var_09    C14  C13  N12  C3   -176.78  30.0  3
 A1E  Var_10    C24  N23  C22  C21   179.05  30.0  3
 A1E  Var_11    C15  C14  C13  N12   179.21  30.0  3
 A1E  Var_12    C16  C15  C14  C13   179.46  30.0  3
 A1E  Var_13    C17  C16  C15  C14  -179.89  30.0  3
 A1E  Var_14    C18  C17  C16  C15  -179.97  30.0  3
 A1E  Var_15    C19  C18  C17  C16  -179.10  30.0  3
 A1E  Var_16    C20  C19  C18  C17  -179.35  30.0  3
 A1E  Var_17    C21  C20  C19  C18  -177.91  30.0  3
 A1E  Var_18    C22  C21  C20  C19  -177.59  30.0  3
 A1E  Var_19    N23  C22  C21  C20  -176.98  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
 A1E  chir_01  C3  C2  C4  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
 A1E  plan-1  N23  0.020
 A1E  plan-1  C24  0.020
 A1E  plan-1  C25  0.020
 A1E  plan-1  C26  0.020
 A1E  plan-1  N27  0.020
 A1E  plan-1  C28  0.020
 A1E  plan-1  C29  0.020
 A1E  plan-1  C30  0.020
 A1E  plan-1  C31  0.020
 A1E  plan-1  C32  0.020
 A1E  plan-1  C33  0.020
 A1E  plan-1  C34  0.020
 A1E  plan-1  C37  0.020
 A1E  plan-1  H30  0.020
 A1E  plan-1  H31  0.020
 A1E  plan-1  H32  0.020
 A1E  plan-1  H33  0.020
 A1E  plan-2  C3   0.020
 A1E  plan-2  C4   0.020
 A1E  plan-2  C5   0.020
 A1E  plan-2  C6   0.020
 A1E  plan-2  C7   0.020
 A1E  plan-2  C8   0.020
 A1E  plan-2  C9   0.020
 A1E  plan-2  N10  0.020
 A1E  plan-2  O11  0.020
 A1E  plan-2  H7   0.020
 A1E  plan-2  H8   0.020
 A1E  plan-2  H10  0.020
 A1E  plan-3  C22  0.020
 A1E  plan-3  N23  0.020
 A1E  plan-3  C24  0.020
 A1E  plan-3  H23  0.020

