# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:05:27 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: (1R)-1-{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5
#
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
 AEJ  AEJ  (1R)-1-{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol  ligand  66  33  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AEJ
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
 AEJ  O42   O  OH1   0  -0.637  -4.9331   5.0610   0.8838
 AEJ  C39   C  CR6   0   0.350  -4.4082   3.8686   0.5304
 AEJ  C37   C  CR16  0  -0.390  -3.4121   3.7427  -0.4368
 AEJ  C35   C  CR16  0  -0.262  -2.9154   2.4886  -0.7428
 AEJ  C34   C  CR6   0   0.038  -3.3852   1.3385  -0.1123
 AEJ  C33   C  CR6   0   0.068  -4.3954   1.4692   0.8381
 AEJ  C40   C  CR16  0  -0.394  -4.8944   2.7295   1.1569
 AEJ  C24   C  CH1   0  -0.142  -2.8078  -0.0082  -0.5090
 AEJ  N26   N  NT    0  -0.508  -3.2800  -1.0727   0.3803
 AEJ  C44   C  CR6   0   0.278  -2.8480  -2.3606  -0.0461
 AEJ  C45   C  CR16  0  -0.257  -1.7046  -2.9138   0.5235
 AEJ  C47   C  CR16  0  -0.257  -1.2507  -4.1629   0.1254
 AEJ  C49   C  CR16  0  -0.265  -1.9390  -4.8815  -0.8440
 AEJ  C51   C  CR16  0  -0.258  -3.0830  -4.3389  -1.4135
 AEJ  C53   C  CR16  0  -0.283  -3.5313  -3.0838  -1.0221
 AEJ  C27   C  CH2   0  -0.318  -4.7063  -0.9812   0.6521
 AEJ  C30   C  CH2   0  -0.496  -4.9611   0.2467   1.5011
 AEJ  C19   C  CR6   0   0.100  -1.2981   0.0244  -0.5137
 AEJ  C20   C  CR16  0  -0.290  -0.5710  -0.3695  -1.6280
 AEJ  C22   C  CR16  0  -0.321   0.8138  -0.3820  -1.6227
 AEJ  C14   C  CR6   0   0.350   1.5349   0.0088  -0.4874
 AEJ  C15   C  CR16  0  -0.350   0.7964   0.4124   0.6344
 AEJ  C17   C  CR16  0  -0.262  -0.5889   0.4095   0.6159
 AEJ  N7    N  NT    0  -0.520   2.9303  -0.0384  -0.4883
 AEJ  C8    C  CH2   0  -0.308   3.6134   0.5586  -1.6265
 AEJ  C11   C  CH2   0  -0.282   5.0628   0.1257  -1.6601
 AEJ  N1    N  NT    0  -0.423   5.7423   0.4647  -0.4284
 AEJ  C2    C  CH1   0  -0.066   5.0797  -0.1632   0.7036
 AEJ  C4    C  CH2   0  -0.282   3.6150   0.2489   0.7536
 AEJ  C55   C  CH2   0  -0.428   5.7640   0.2226   2.0099
 AEJ  C58   C  CH2   0  -0.442   7.2488  -0.1113   1.9813
 AEJ  C61   C  CH2   0  -0.437   7.8943   0.5241   0.7579
 AEJ  C64   C  CH2   0  -0.276   7.1509   0.1175  -0.5027
 AEJ  H42   H  HOH1  0   0.473  -4.5346   5.7682   0.3649
 AEJ  H37   H  HCR6  0   0.266  -3.0256   4.6182  -0.9467
 AEJ  H35   H  HCR6  0   0.250  -2.1349   2.4070  -1.4900
 AEJ  H40   H  HCR6  0   0.252  -5.6813   2.8230   1.8972
 AEJ  H24   H  HCH1  0   0.234  -3.1371  -0.2136  -1.5439
 AEJ  H45   H  HCR6  0   0.246  -1.1741  -2.3569   1.2844
 AEJ  H47   H  HCR6  0   0.250  -0.3608  -4.5796   0.5799
 AEJ  H49   H  HCR6  0   0.252  -1.5901  -5.8596  -1.1493
 AEJ  H51   H  HCR6  0   0.253  -3.6283  -4.8916  -2.1680
 AEJ  H53   H  HCR6  0   0.251  -4.4209  -2.6718  -1.4840
 AEJ  H271  H  HCH2  0   0.209  -5.3147  -0.9301  -0.2642
 AEJ  H272  H  HCH2  0   0.252  -5.0158  -1.8779   1.1902
 AEJ  H301  H  HCH2  0   0.246  -6.0333   0.3706   1.6670
 AEJ  H302  H  HCH2  0   0.248  -4.5033   0.1046   2.4844
 AEJ  H20   H  HCR6  0   0.240  -1.0946  -0.6972  -2.5189
 AEJ  H22   H  HCR6  0   0.254   1.3323  -0.7276  -2.5074
 AEJ  H15   H  HCR6  0   0.263   1.2942   0.7468   1.5339
 AEJ  H17   H  HCR6  0   0.240  -1.1219   0.7296   1.5037
 AEJ  H81   H  HCH2  0   0.252   3.1446   0.2474  -2.5576
 AEJ  H82   H  HCH2  0   0.213   3.5556   1.6564  -1.5822
 AEJ  H111  H  HCH2  0   0.192   5.1103  -0.9581  -1.8662
 AEJ  H112  H  HCH2  0   0.239   5.5593   0.6311  -2.4921
 AEJ  H2    H  HCH1  0   0.190   5.1206  -1.2658   0.6038
 AEJ  H41   H  HCH2  0   0.203   3.5546   1.3178   1.0160
 AEJ  H42A  H  HCH2  0   0.247   3.1438  -0.3104   1.5637
 AEJ  H551  H  HCH2  0   0.232   5.2670  -0.2889   2.8379
 AEJ  H552  H  HCH2  0   0.215   5.6339   1.2976   2.1741
 AEJ  H581  H  HCH2  0   0.213   7.3793  -1.1977   1.9413
 AEJ  H582  H  HCH2  0   0.233   7.7337   0.2302   2.8985
 AEJ  H611  H  HCH2  0   0.231   8.9429   0.2319   0.6704
 AEJ  H612  H  HCH2  0   0.215   7.8717   1.6138   0.8535
 AEJ  H641  H  HCH2  0   0.184   7.2849  -0.9667  -0.6697
 AEJ  H642  H  HCH2  0   0.233   7.5809   0.6211  -1.3726

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
 AEJ  O42  C39   single    1.350  0.020  1.350
 AEJ  O42  H42   single    0.850  0.020  0.980
 AEJ  C39  C37   aromatic  1.394  0.020  1.394
 AEJ  C39  C40   aromatic  1.388  0.020  1.388
 AEJ  C37  C35   aromatic  1.383  0.020  1.383
 AEJ  C37  H37   single    0.930  0.020  1.080
 AEJ  C35  C34   aromatic  1.393  0.020  1.393
 AEJ  C35  H35   single    0.930  0.020  1.080
 AEJ  C34  C33   aromatic  1.393  0.020  1.393
 AEJ  C34  C24   single    1.518  0.020  1.518
 AEJ  C33  C40   aromatic  1.392  0.020  1.392
 AEJ  C33  C30   single    1.501  0.020  1.501
 AEJ  C40  H40   single    0.930  0.020  1.080
 AEJ  C24  N26   single    1.465  0.020  1.465
 AEJ  C24  C19   single    1.510  0.020  1.510
 AEJ  C24  H24   single    0.970  0.020  1.090
 AEJ  N26  C44   single    1.424  0.020  1.424
 AEJ  N26  C27   single    1.455  0.020  1.455
 AEJ  C44  C45   aromatic  1.392  0.020  1.392
 AEJ  C44  C53   aromatic  1.394  0.020  1.394
 AEJ  C45  C47   aromatic  1.387  0.020  1.387
 AEJ  C45  H45   single    0.930  0.020  1.080
 AEJ  C47  C49   aromatic  1.389  0.020  1.389
 AEJ  C47  H47   single    0.930  0.020  1.080
 AEJ  C49  C51   aromatic  1.388  0.020  1.388
 AEJ  C49  H49   single    0.930  0.020  1.080
 AEJ  C51  C53   aromatic  1.389  0.020  1.389
 AEJ  C51  H51   single    0.930  0.020  1.080
 AEJ  C53  H53   single    0.930  0.020  1.080
 AEJ  C27  C30   single    1.514  0.020  1.514
 AEJ  C27  H271  single    0.970  0.020  1.090
 AEJ  C27  H272  single    0.970  0.020  1.090
 AEJ  C30  H301  single    0.970  0.020  1.090
 AEJ  C30  H302  single    0.970  0.020  1.090
 AEJ  C19  C20   aromatic  1.388  0.020  1.388
 AEJ  C19  C17   aromatic  1.388  0.020  1.388
 AEJ  C20  C22   aromatic  1.385  0.020  1.385
 AEJ  C20  H20   single    0.930  0.020  1.080
 AEJ  C22  C14   aromatic  1.401  0.020  1.401
 AEJ  C22  H22   single    0.930  0.020  1.080
 AEJ  C14  C15   aromatic  1.402  0.020  1.402
 AEJ  C14  N7    single    1.396  0.020  1.396
 AEJ  C15  C17   aromatic  1.385  0.020  1.385
 AEJ  C15  H15   single    0.930  0.020  1.080
 AEJ  C17  H17   single    0.930  0.020  1.080
 AEJ  N7   C8    single    1.455  0.020  1.455
 AEJ  N7   C4    single    1.447  0.020  1.447
 AEJ  C8   C11   single    1.513  0.020  1.513
 AEJ  C8   H81   single    0.970  0.020  1.090
 AEJ  C8   H82   single    0.970  0.020  1.090
 AEJ  C11  N1    single    1.447  0.020  1.447
 AEJ  C11  H111  single    0.970  0.020  1.090
 AEJ  C11  H112  single    0.970  0.020  1.090
 AEJ  N1   C2    single    1.454  0.020  1.454
 AEJ  N1   C64   single    1.453  0.020  1.453
 AEJ  C2   C4    single    1.522  0.020  1.522
 AEJ  C2   C55   single    1.524  0.020  1.524
 AEJ  C2   H2    single    0.970  0.020  1.090
 AEJ  C4   H41   single    0.970  0.020  1.090
 AEJ  C4   H42A  single    0.970  0.020  1.090
 AEJ  C55  C58   single    1.522  0.020  1.522
 AEJ  C55  H551  single    0.970  0.020  1.090
 AEJ  C55  H552  single    0.970  0.020  1.090
 AEJ  C58  C61   single    1.522  0.020  1.522
 AEJ  C58  H581  single    0.970  0.020  1.090
 AEJ  C58  H582  single    0.970  0.020  1.090
 AEJ  C61  C64   single    1.519  0.020  1.519
 AEJ  C61  H611  single    0.970  0.020  1.090
 AEJ  C61  H612  single    0.970  0.020  1.090
 AEJ  C64  H641  single    0.970  0.020  1.090
 AEJ  C64  H642  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
 AEJ  H42   O42  C39   110.28  3.000
 AEJ  C40   C39  C37   119.29  3.000
 AEJ  C40   C39  O42   118.07  3.000
 AEJ  C37   C39  O42   122.63  3.000
 AEJ  H37   C37  C35   120.00  3.000
 AEJ  H37   C37  C39   120.53  3.000
 AEJ  C35   C37  C39   119.47  3.000
 AEJ  H35   C35  C34   119.53  3.000
 AEJ  H35   C35  C37   118.65  3.000
 AEJ  C34   C35  C37   121.82  3.000
 AEJ  C24   C34  C33   122.50  3.000
 AEJ  C24   C34  C35   119.07  3.000
 AEJ  C33   C34  C35   118.41  3.000
 AEJ  C30   C33  C40   120.06  3.000
 AEJ  C30   C33  C34   119.87  3.000
 AEJ  C40   C33  C34   120.06  3.000
 AEJ  H40   C40  C33   119.63  3.000
 AEJ  H40   C40  C39   119.44  3.000
 AEJ  C33   C40  C39   120.93  3.000
 AEJ  H24   C24  C19   107.40  3.000
 AEJ  H24   C24  N26   109.71  3.000
 AEJ  C19   C24  N26   109.86  3.000
 AEJ  H24   C24  C34   107.23  3.000
 AEJ  C19   C24  C34   111.22  3.000
 AEJ  N26   C24  C34   111.30  3.000
 AEJ  C27   N26  C44   114.23  3.000
 AEJ  C27   N26  C24   112.56  3.000
 AEJ  C44   N26  C24   112.18  3.000
 AEJ  C53   C44  C45   118.88  3.000
 AEJ  C53   C44  N26   122.03  3.000
 AEJ  C45   C44  N26   119.09  3.000
 AEJ  H45   C45  C47   120.32  3.000
 AEJ  H45   C45  C44   119.07  3.000
 AEJ  C47   C45  C44   120.61  3.000
 AEJ  H47   C47  C49   120.07  3.000
 AEJ  H47   C47  C45   119.67  3.000
 AEJ  C49   C47  C45   120.26  3.000
 AEJ  H49   C49  C51   120.21  3.000
 AEJ  H49   C49  C47   120.30  3.000
 AEJ  C51   C49  C47   119.49  3.000
 AEJ  H51   C51  C53   119.67  3.000
 AEJ  H51   C51  C49   120.09  3.000
 AEJ  C53   C51  C49   120.24  3.000
 AEJ  H53   C53  C51   119.23  3.000
 AEJ  H53   C53  C44   120.24  3.000
 AEJ  C51   C53  C44   120.52  3.000
 AEJ  H272  C27  H271  106.97  3.000
 AEJ  H272  C27  C30   110.02  3.000
 AEJ  H271  C27  C30   109.63  3.000
 AEJ  H272  C27  N26   108.58  3.000
 AEJ  H271  C27  N26   112.91  3.000
 AEJ  C30   C27  N26   108.71  3.000
 AEJ  H302  C30  H301  106.80  3.000
 AEJ  H302  C30  C27   109.16  3.000
 AEJ  H301  C30  C27   110.03  3.000
 AEJ  H302  C30  C33   110.18  3.000
 AEJ  H301  C30  C33   110.16  3.000
 AEJ  C27   C30  C33   110.44  3.000
 AEJ  C17   C19  C20   117.67  3.000
 AEJ  C17   C19  C24   120.95  3.000
 AEJ  C20   C19  C24   121.35  3.000
 AEJ  H20   C20  C22   118.91  3.000
 AEJ  H20   C20  C19   119.51  3.000
 AEJ  C22   C20  C19   121.56  3.000
 AEJ  H22   C22  C14   120.34  3.000
 AEJ  H22   C22  C20   118.61  3.000
 AEJ  C14   C22  C20   121.03  3.000
 AEJ  N7    C14  C15   122.45  3.000
 AEJ  N7    C14  C22   120.31  3.000
 AEJ  C15   C14  C22   117.23  3.000
 AEJ  H15   C15  C17   118.18  3.000
 AEJ  H15   C15  C14   120.80  3.000
 AEJ  C17   C15  C14   121.02  3.000
 AEJ  H17   C17  C15   118.69  3.000
 AEJ  H17   C17  C19   119.82  3.000
 AEJ  C15   C17  C19   121.49  3.000
 AEJ  C4    N7   C8    111.57  3.000
 AEJ  C4    N7   C14   117.76  3.000
 AEJ  C8    N7   C14   117.11  3.000
 AEJ  H82   C8   H81   107.29  3.000
 AEJ  H82   C8   C11   109.68  3.000
 AEJ  H81   C8   C11   108.17  3.000
 AEJ  H82   C8   N7    110.68  3.000
 AEJ  H81   C8   N7    110.47  3.000
 AEJ  C11   C8   N7    110.46  3.000
 AEJ  H112  C11  H111  106.99  3.000
 AEJ  H112  C11  N1    109.05  3.000
 AEJ  H111  C11  N1    111.63  3.000
 AEJ  H112  C11  C8    108.65  3.000
 AEJ  H111  C11  C8    109.04  3.000
 AEJ  N1    C11  C8    111.34  3.000
 AEJ  C64   N1   C2    112.24  3.000
 AEJ  C64   N1   C11   110.84  3.000
 AEJ  C2    N1   C11   110.33  3.000
 AEJ  H2    C2   C55   108.21  3.000
 AEJ  H2    C2   C4    107.93  3.000
 AEJ  C55   C2   C4    109.59  3.000
 AEJ  H2    C2   N1    110.05  3.000
 AEJ  C55   C2   N1    110.69  3.000
 AEJ  C4    C2   N1    110.31  3.000
 AEJ  H42A  C4   H41   107.25  3.000
 AEJ  H42A  C4   C2    107.52  3.000
 AEJ  H41   C4   C2    108.85  3.000
 AEJ  H42A  C4   N7    109.33  3.000
 AEJ  H41   C4   N7    111.77  3.000
 AEJ  C2    C4   N7    111.92  3.000
 AEJ  H552  C55  H551  106.97  3.000
 AEJ  H552  C55  C58   109.51  3.000
 AEJ  H551  C55  C58   110.81  3.000
 AEJ  H552  C55  C2    108.88  3.000
 AEJ  H551  C55  C2    109.07  3.000
 AEJ  C58   C55  C2    111.48  3.000
 AEJ  H582  C58  H581  106.73  3.000
 AEJ  H582  C58  C61   110.87  3.000
 AEJ  H581  C58  C61   109.53  3.000
 AEJ  H582  C58  C55   110.41  3.000
 AEJ  H581  C58  C55   109.55  3.000
 AEJ  C61   C58  C55   109.71  3.000
 AEJ  H612  C61  H611  107.06  3.000
 AEJ  H612  C61  C64   109.21  3.000
 AEJ  H611  C61  C64   109.38  3.000
 AEJ  H612  C61  C58   109.68  3.000
 AEJ  H611  C61  C58   111.09  3.000
 AEJ  C64   C61  C58   110.35  3.000
 AEJ  H642  C64  H641  106.50  3.000
 AEJ  H642  C64  C61   110.15  3.000
 AEJ  H641  C64  C61   109.19  3.000
 AEJ  H642  C64  N1    108.17  3.000
 AEJ  H641  C64  N1    111.09  3.000
 AEJ  C61   C64  N1    111.60  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
 AEJ  CONST_01  C34  C35  C37  C39     0.00   0.0  0
 AEJ  CONST_02  C34  C33  C40  C39     0.00   0.0  0
 AEJ  CONST_03  C33  C40  C39  C37     0.00   0.0  0
 AEJ  CONST_04  C33  C34  C35  C37     0.00   0.0  0
 AEJ  CONST_05  C40  C39  C37  C35     0.00   0.0  0
 AEJ  CONST_06  C40  C33  C34  C35     0.00   0.0  0
 AEJ  CONST_07  C49  C47  C45  C44     0.00   0.0  0
 AEJ  CONST_08  C49  C51  C53  C44     0.00   0.0  0
 AEJ  CONST_09  C51  C53  C44  C45     0.00   0.0  0
 AEJ  CONST_10  C51  C49  C47  C45     0.00   0.0  0
 AEJ  CONST_11  C53  C44  C45  C47     0.00   0.0  0
 AEJ  CONST_12  C53  C51  C49  C47     0.00   0.0  0
 AEJ  CONST_13  C14  C22  C20  C19     0.00   0.0  0
 AEJ  CONST_14  C14  C15  C17  C19     0.00   0.0  0
 AEJ  CONST_15  C15  C17  C19  C20     0.00   0.0  0
 AEJ  CONST_16  C15  C14  C22  C20     0.00   0.0  0
 AEJ  CONST_17  C17  C19  C20  C22     0.00   0.0  0
 AEJ  CONST_18  C17  C15  C14  C22     0.00   0.0  0
 AEJ  CONST_19  C22  C20  C19  C24   180.00   0.0  0
 AEJ  CONST_20  C15  C17  C19  C24   180.00   0.0  0
 AEJ  CONST_21  C47  C45  C44  N26   180.00   0.0  0
 AEJ  CONST_22  C51  C53  C44  N26   180.00   0.0  0
 AEJ  CONST_23  N7   C14  C22  C20   180.00   0.0  0
 AEJ  CONST_24  N7   C14  C15  C17   180.00   0.0  0
 AEJ  CONST_25  C35  C37  C39  O42   180.00   0.0  0
 AEJ  CONST_26  C33  C40  C39  O42   180.00   0.0  0
 AEJ  CONST_27  H35  C35  C37  C39   180.00   0.0  0
 AEJ  CONST_28  H40  C40  C39  C37   180.00   0.0  0
 AEJ  CONST_29  H37  C37  C35  C34   180.00   0.0  0
 AEJ  CONST_30  H20  C20  C19  C24     0.00   0.0  0
 AEJ  CONST_31  H17  C17  C19  C24     0.00   0.0  0
 AEJ  CONST_32  H45  C45  C44  N26     0.00   0.0  0
 AEJ  CONST_33  H53  C53  C44  N26     0.00   0.0  0
 AEJ  CONST_34  H47  C47  C45  C44   180.00   0.0  0
 AEJ  CONST_35  H51  C51  C53  C44   180.00   0.0  0
 AEJ  CONST_36  H49  C49  C47  C45   180.00   0.0  0
 AEJ  CONST_37  H22  C22  C20  C19   180.00   0.0  0
 AEJ  CONST_38  H15  C15  C17  C19   180.00   0.0  0
 AEJ  Var_01    C27  C30  C33  C34   -21.79  30.0  1
 AEJ  Var_02    N26  C27  C30  C33    54.71  30.0  1
 AEJ  Var_03    C45  C44  N26  C24    96.30  30.0  2
 AEJ  Var_04    C30  C27  N26  C24   -68.71  30.0  1
 AEJ  Var_05    C8   N7   C14  C22    48.65  30.0  2
 AEJ  Var_06    C11  C8   N7   C14  -165.60  30.0  1
 AEJ  Var_07    C2   C4   N7   C14   166.08  30.0  1
 AEJ  Var_08    N1   C11  C8   N7    -56.92  30.0  1
 AEJ  Var_09    C2   N1   C11  C8     58.48  30.0  1
 AEJ  Var_10    C61  C64  N1   C11   177.40  30.0  1
 AEJ  Var_11    C58  C61  C64  N1     56.55  30.0  1
 AEJ  Var_12    C61  C58  C55  C2     53.89  30.0  1
 AEJ  Var_13    C64  C61  C58  C55   -53.88  30.0  1

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
 AEJ  chir_01  C24  C34  N26  C19  positiv
 AEJ  chir_02  C2   N1   C4   C55  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
 AEJ  plan-1  N26  0.020
 AEJ  plan-1  C44  0.020
 AEJ  plan-1  C45  0.020
 AEJ  plan-1  C47  0.020
 AEJ  plan-1  C49  0.020
 AEJ  plan-1  C51  0.020
 AEJ  plan-1  C53  0.020
 AEJ  plan-1  H45  0.020
 AEJ  plan-1  H47  0.020
 AEJ  plan-1  H49  0.020
 AEJ  plan-1  H51  0.020
 AEJ  plan-1  H53  0.020
 AEJ  plan-2  C24  0.020
 AEJ  plan-2  C19  0.020
 AEJ  plan-2  C20  0.020
 AEJ  plan-2  C22  0.020
 AEJ  plan-2  C14  0.020
 AEJ  plan-2  C15  0.020
 AEJ  plan-2  C17  0.020
 AEJ  plan-2  N7   0.020
 AEJ  plan-2  H20  0.020
 AEJ  plan-2  H22  0.020
 AEJ  plan-2  H15  0.020
 AEJ  plan-2  H17  0.020
 AEJ  plan-3  O42  0.020
 AEJ  plan-3  C39  0.020
 AEJ  plan-3  C37  0.020
 AEJ  plan-3  C35  0.020
 AEJ  plan-3  C34  0.020
 AEJ  plan-3  C33  0.020
 AEJ  plan-3  C40  0.020
 AEJ  plan-3  C24  0.020
 AEJ  plan-3  C30  0.020
 AEJ  plan-3  H37  0.020
 AEJ  plan-3  H35  0.020
 AEJ  plan-3  H40  0.020

