# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:28:38 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(O)=O
#
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
 7DN  7DN  '2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid'  ligand  70  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7DN
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
 7DN  O1   O  OC    -1  -0.599   3.7167  -2.3709  -3.2660
 7DN  C7   C  CR16   0  -0.186  -6.4429   1.4215   0.4860
 7DN  O2   O  O      0  -0.592   5.5796  -1.2327  -2.8241
 7DN  C6   C  CR16   0  -0.378  -5.3548   1.5523   1.2873
 7DN  C1   C  CH1    0  -0.397  -0.6217   1.6971   1.3062
 7DN  N1   N  N      0  -0.497  -4.4040  -0.4496   0.3836
 7DN  C5   C  CR6    0   0.506  -4.3158   0.5689   1.2094
 7DN  C4   C  CH2    0  -0.349  -2.7620   1.8941   2.5932
 7DN  C3   C  CH2    0  -0.331  -2.1100  -0.2742   1.8006
 7DN  C2   C  CH2    0  -0.425  -1.1080   0.3231   0.8196
 7DN  O    O  O      0  -0.506  -0.1760   2.8583  -0.7492
 7DN  C15  C  C      0   0.582   0.2774   2.3082   0.2469
 7DN  N2   N  NH1    0  -0.636   1.5924   2.1452   0.4553
 7DN  C16  C  CH1    0  -0.095   2.6192   2.5620  -0.4822
 7DN  C29  C  CH2    0  -0.436   3.0574   4.0074  -0.2458
 7DN  C28  C  CH2    0  -0.448   4.0076   3.9300   0.9631
 7DN  C27  C  CH2    0  -0.460   4.5027   2.4669   1.0167
 7DN  C17  C  CH1    0  -0.256   3.9166   1.7858  -0.2304
 7DN  C18  C  CH2    0  -0.415   3.7754   0.2730  -0.1521
 7DN  C20  C  CR6    0   0.119   4.9624  -1.9347   0.0301
 7DN  C21  C  CR16   0  -0.321   4.9955  -2.6225   1.2429
 7DN  C22  C  CR16   0  -0.254   4.7988  -3.9945   1.3118
 7DN  C23  C  CR16   0  -0.268   4.5381  -4.7037   0.1486
 7DN  C24  C  CR16   0  -0.280   4.4730  -4.0275  -1.0612
 7DN  C25  C  CR6    0  -0.097   4.6991  -2.6541  -1.1458
 7DN  C26  C  C      0   0.349   4.6583  -2.0182  -2.5302
 7DN  C    C  CH2    0  -0.417  -1.8055   2.6032   1.6392
 7DN  N    N  NT     0  -0.480  -3.2202   0.6356   2.0291
 7DN  C8   C  CR66   0   0.060  -6.5546   0.3303  -0.4097
 7DN  C9   C  CR66   0   0.167  -5.4849  -0.5945  -0.4115
 7DN  C13  C  CR16   0  -0.338  -7.6589   0.1454  -1.2641
 7DN  C12  C  CR16   0  -0.261  -7.6962  -0.9369  -2.1024
 7DN  C11  C  CR16   0  -0.315  -6.6316  -1.8587  -2.1065
 7DN  C10  C  CR6    0   0.052  -5.5363  -1.7154  -1.2865
 7DN  C14  C  CH3    0  -0.710  -4.4114  -2.7039  -1.2957
 7DN  H4   H  HCH1   0   0.249  -0.0433   1.5406   2.2248
 7DN  H5   H  HCH2   0   0.249  -2.2496   1.6692   3.5331
 7DN  H6   H  HCH2   0   0.268  -3.5953   2.5402   2.8558
 7DN  H7   H  HCH2   0   0.271  -2.4837  -1.2258   1.4340
 7DN  H8   H  HCH2   0   0.241  -1.6253  -0.4562   2.7643
 7DN  H9   H  HCH2   0   0.237  -1.5810   0.4194  -0.1618
 7DN  H10  H  HCH2   0   0.244  -0.2611  -0.3583   0.7066
 7DN  H11  H  HNH1   0   0.396   1.8809   1.7199   1.3219
 7DN  H12  H  HCH1   0   0.252   2.2431   2.4010  -1.4935
 7DN  H13  H  HCH2   0   0.231   3.5928   4.3583  -1.1313
 7DN  H14  H  HCH2   0   0.239   2.2149   4.6825  -0.0930
 7DN  H15  H  HCH2   0   0.233   4.8324   4.6351   0.8611
 7DN  H16  H  HCH2   0   0.231   3.4874   4.1958   1.8841
 7DN  H17  H  HCH2   0   0.243   5.5907   2.3957   1.0393
 7DN  H18  H  HCH2   0   0.223   4.1471   1.9685   1.9246
 7DN  H19  H  HCH1   0   0.242   4.5704   2.0147  -1.0802
 7DN  H20  H  HCH2   0   0.211   3.1059  -0.0073   0.6679
 7DN  H21  H  HCH2   0   0.233   3.2985  -0.0864  -1.0689
 7DN  H24  H  HCR6   0   0.238   5.1838  -2.0668   2.1549
 7DN  H25  H  HCR6   0   0.246   4.8437  -4.5021   2.2673
 7DN  H26  H  HCR6   0   0.245   4.3799  -5.7743   0.1829
 7DN  H27  H  HCR6   0   0.242   4.2529  -4.5813  -1.9654
 7DN  H28  H  HCH2   0   0.247  -1.4571   3.5305   2.1002
 7DN  H29  H  HCH2   0   0.232  -2.3375   2.8774   0.7243
 7DN  H30  H  HCR6   0   0.253  -8.4700   0.8638  -1.2474
 7DN  H31  H  HCR6   0   0.251  -8.5388  -1.0911  -2.7637
 7DN  H32  H  HCR6   0   0.246  -6.6789  -2.7080  -2.7780
 7DN  H33  H  HCH3   0   0.239  -3.4576  -2.2220  -1.5144
 7DN  H34  H  HCH3   0   0.238  -4.2986  -3.1872  -0.3237
 7DN  H35  H  HCH3   0   0.235  -4.5811  -3.4795  -2.0412
 7DN  H2   H  HCR6   0   0.265  -7.2392   2.1545   0.5348
 7DN  C19  C  CH2    0  -0.508   5.1169  -0.4371   0.0441
 7DN  H3   H  HCR6   0   0.272  -5.3008   2.3841   1.9724
 7DN  H22  H  HCH2   0   0.239   5.8099  -0.1196  -0.7337
 7DN  H23  H  HCH2   0   0.235   5.5450  -0.1337   1.0030

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
 7DN  C12  C11  aromatic  1.408  0.020  1.408
 7DN  C12  C13  aromatic  1.370  0.020  1.370
 7DN  C11  C10  aromatic  1.376  0.020  1.376
 7DN  C13  C8   aromatic  1.408  0.020  1.408
 7DN  C8   C9   aromatic  1.414  0.020  1.414
 7DN  C8   C7   aromatic  1.416  0.020  1.416
 7DN  C10  C9   aromatic  1.423  0.020  1.423
 7DN  C10  C14  single    1.498  0.020  1.498
 7DN  C9   N1   aromatic  1.350  0.020  1.350
 7DN  C7   C6   aromatic  1.358  0.020  1.358
 7DN  N1   C5   aromatic  1.314  0.020  1.314
 7DN  C6   C5   aromatic  1.433  0.020  1.433
 7DN  C5   N    single    1.370  0.020  1.370
 7DN  N    C3   single    1.453  0.020  1.453
 7DN  N    C4   single    1.453  0.020  1.453
 7DN  C3   C2   single    1.524  0.020  1.524
 7DN  C4   C    single    1.526  0.020  1.526
 7DN  C2   C1   single    1.537  0.020  1.537
 7DN  C    C1   single    1.528  0.020  1.528
 7DN  C22  C23  aromatic  1.387  0.020  1.387
 7DN  C22  C21  aromatic  1.388  0.020  1.388
 7DN  C23  C24  aromatic  1.387  0.020  1.387
 7DN  C1   C15  single    1.518  0.020  1.518
 7DN  C21  C20  aromatic  1.395  0.020  1.395
 7DN  C24  C25  aromatic  1.395  0.020  1.395
 7DN  C15  O    double    1.225  0.020  1.225
 7DN  C15  N2   single    1.341  0.020  1.341
 7DN  C20  C25  aromatic  1.403  0.020  1.403
 7DN  C20  C19  single    1.506  0.020  1.506
 7DN  C25  C26  single    1.524  0.020  1.524
 7DN  N2   C16  single    1.452  0.020  1.452
 7DN  C19  C18  single    1.530  0.020  1.530
 7DN  C18  C17  single    1.521  0.020  1.521
 7DN  C26  O2   deloc     1.246  0.020  1.246
 7DN  C26  O1   deloc     1.246  0.020  1.246
 7DN  C16  C17  single    1.533  0.020  1.533
 7DN  C16  C29  single    1.529  0.020  1.529
 7DN  C17  C27  single    1.537  0.020  1.537
 7DN  C29  C28  single    1.540  0.020  1.540
 7DN  C27  C28  single    1.546  0.020  1.546
 7DN  C7   H2   single    0.930  0.020  1.080
 7DN  C6   H3   single    0.930  0.020  1.080
 7DN  C1   H4   single    0.970  0.020  1.090
 7DN  C4   H5   single    0.970  0.020  1.090
 7DN  C4   H6   single    0.970  0.020  1.090
 7DN  C3   H7   single    0.970  0.020  1.090
 7DN  C3   H8   single    0.970  0.020  1.090
 7DN  C2   H9   single    0.970  0.020  1.090
 7DN  C2   H10  single    0.970  0.020  1.090
 7DN  N2   H11  single    0.860  0.020  1.020
 7DN  C16  H12  single    0.970  0.020  1.090
 7DN  C29  H13  single    0.970  0.020  1.090
 7DN  C29  H14  single    0.970  0.020  1.090
 7DN  C28  H15  single    0.970  0.020  1.090
 7DN  C28  H16  single    0.970  0.020  1.090
 7DN  C27  H17  single    0.970  0.020  1.090
 7DN  C27  H18  single    0.970  0.020  1.090
 7DN  C17  H19  single    0.970  0.020  1.090
 7DN  C18  H20  single    0.970  0.020  1.090
 7DN  C18  H21  single    0.970  0.020  1.090
 7DN  C19  H22  single    0.970  0.020  1.090
 7DN  C19  H23  single    0.970  0.020  1.090
 7DN  C21  H24  single    0.930  0.020  1.080
 7DN  C22  H25  single    0.930  0.020  1.080
 7DN  C23  H26  single    0.930  0.020  1.080
 7DN  C24  H27  single    0.930  0.020  1.080
 7DN  C    H28  single    0.970  0.020  1.090
 7DN  C    H29  single    0.970  0.020  1.090
 7DN  C13  H30  single    0.930  0.020  1.080
 7DN  C12  H31  single    0.930  0.020  1.080
 7DN  C11  H32  single    0.930  0.020  1.080
 7DN  C14  H33  single    0.970  0.020  1.090
 7DN  C14  H34  single    0.970  0.020  1.090
 7DN  C14  H35  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
 7DN  H2   C7   C8   119.46  3.000
 7DN  H2   C7   C6   119.82  3.000
 7DN  C8   C7   C6   120.71  3.000
 7DN  H3   C6   C5   121.83  3.000
 7DN  H3   C6   C7   119.28  3.000
 7DN  C5   C6   C7   118.88  3.000
 7DN  H4   C1   C    108.10  3.000
 7DN  H4   C1   C15  109.24  3.000
 7DN  C    C1   C15  111.86  3.000
 7DN  H4   C1   C2   107.73  3.000
 7DN  C15  C1   C2   109.05  3.000
 7DN  C    C1   C2   110.74  3.000
 7DN  C9   N1   C5   120.47  3.000
 7DN  N    C5   N1   117.86  3.000
 7DN  N    C5   C6   120.93  3.000
 7DN  N1   C5   C6   121.17  3.000
 7DN  H6   C4   H5   105.89  3.000
 7DN  H6   C4   N    111.53  3.000
 7DN  H5   C4   N    107.65  3.000
 7DN  H6   C4   C    110.82  3.000
 7DN  H5   C4   C    109.83  3.000
 7DN  N    C4   C    110.94  3.000
 7DN  H8   C3   H7   107.70  3.000
 7DN  H8   C3   N    107.70  3.000
 7DN  H7   C3   N    109.80  3.000
 7DN  H8   C3   C2   109.93  3.000
 7DN  H7   C3   C2   110.62  3.000
 7DN  N    C3   C2   110.98  3.000
 7DN  H10  C2   H9   107.30  3.000
 7DN  H10  C2   C3   109.37  3.000
 7DN  H9   C2   C3   109.13  3.000
 7DN  H10  C2   C1   110.18  3.000
 7DN  H9   C2   C1   110.02  3.000
 7DN  C3   C2   C1   110.77  3.000
 7DN  N2   C15  O    122.95  3.000
 7DN  N2   C15  C1   115.05  3.000
 7DN  O    C15  C1   121.94  3.000
 7DN  H11  N2   C16  118.31  3.000
 7DN  H11  N2   C15  117.76  3.000
 7DN  C16  N2   C15  123.93  3.000
 7DN  H12  C16  C17  111.68  3.000
 7DN  H12  C16  C29  112.44  3.000
 7DN  C17  C16  C29  102.17  3.000
 7DN  H12  C16  N2   108.21  3.000
 7DN  C29  C16  N2   111.99  3.000
 7DN  C17  C16  N2   110.32  3.000
 7DN  H14  C29  H13  107.06  3.000
 7DN  H14  C29  C28  113.45  3.000
 7DN  H13  C29  C28  110.49  3.000
 7DN  H14  C29  C16  112.68  3.000
 7DN  H13  C29  C16  108.59  3.000
 7DN  C28  C29  C16  104.52  3.000
 7DN  H16  C28  H15  106.40  3.000
 7DN  H16  C28  C27  110.74  3.000
 7DN  H15  C28  C27  111.91  3.000
 7DN  H16  C28  C29  110.89  3.000
 7DN  H15  C28  C29  111.17  3.000
 7DN  C27  C28  C29  105.81  3.000
 7DN  H18  C27  H17  106.09  3.000
 7DN  H18  C27  C17  110.32  3.000
 7DN  H17  C27  C17  111.62  3.000
 7DN  H18  C27  C28  110.83  3.000
 7DN  H17  C27  C28  112.46  3.000
 7DN  C17  C27  C28  105.61  3.000
 7DN  H19  C17  C18  107.63  3.000
 7DN  H19  C17  C27  108.00  3.000
 7DN  C18  C17  C27  115.73  3.000
 7DN  H19  C17  C16  105.77  3.000
 7DN  C27  C17  C16  103.40  3.000
 7DN  C18  C17  C16  115.69  3.000
 7DN  H21  C18  H20  106.07  3.000
 7DN  H21  C18  C19  109.70  3.000
 7DN  H20  C18  C19  108.73  3.000
 7DN  H21  C18  C17  108.90  3.000
 7DN  H20  C18  C17  110.48  3.000
 7DN  C19  C18  C17  112.74  3.000
 7DN  C25  C20  C21  118.71  3.000
 7DN  C25  C20  C19  122.47  3.000
 7DN  C21  C20  C19  118.69  3.000
 7DN  H24  C21  C22  119.31  3.000
 7DN  H24  C21  C20  118.86  3.000
 7DN  C22  C21  C20  121.83  3.000
 7DN  H25  C22  C23  120.53  3.000
 7DN  H25  C22  C21  120.09  3.000
 7DN  C23  C22  C21  119.37  3.000
 7DN  H26  C23  C24  120.17  3.000
 7DN  H26  C23  C22  120.43  3.000
 7DN  C24  C23  C22  119.40  3.000
 7DN  H27  C24  C25  119.07  3.000
 7DN  H27  C24  C23  119.24  3.000
 7DN  C25  C24  C23  121.69  3.000
 7DN  C26  C25  C24  117.50  3.000
 7DN  C26  C25  C20  123.53  3.000
 7DN  C24  C25  C20  118.97  3.000
 7DN  C25  C26  O2   117.23  3.000
 7DN  O2   C26  O1   126.72  3.000
 7DN  C25  C26  O1   116.01  3.000
 7DN  H29  C    H28  107.18  3.000
 7DN  H29  C    C4   109.56  3.000
 7DN  H28  C    C4   109.30  3.000
 7DN  H29  C    C1   110.09  3.000
 7DN  H28  C    C1   110.38  3.000
 7DN  C4   C    C1   110.27  3.000
 7DN  C3   N    C4   111.24  3.000
 7DN  C4   N    C5   121.78  3.000
 7DN  C3   N    C5   119.10  3.000
 7DN  C13  C8   C9   120.43  3.000
 7DN  C9   C8   C7   116.43  3.000
 7DN  C13  C8   C7   123.14  3.000
 7DN  C10  C9   C8   119.25  3.000
 7DN  C10  C9   N1   118.41  3.000
 7DN  C8   C9   N1   122.34  3.000
 7DN  H30  C13  C12  120.86  3.000
 7DN  H30  C13  C8   119.37  3.000
 7DN  C12  C13  C8   119.76  3.000
 7DN  H31  C12  C11  119.58  3.000
 7DN  H31  C12  C13  120.52  3.000
 7DN  C11  C12  C13  119.90  3.000
 7DN  H32  C11  C10  119.06  3.000
 7DN  H32  C11  C12  118.80  3.000
 7DN  C10  C11  C12  122.14  3.000
 7DN  C14  C10  C11  121.71  3.000
 7DN  C14  C10  C9   119.78  3.000
 7DN  C11  C10  C9   118.51  3.000
 7DN  H35  C14  H34  108.08  3.000
 7DN  H35  C14  H33  108.27  3.000
 7DN  H34  C14  H33  106.49  3.000
 7DN  H35  C14  C10  110.93  3.000
 7DN  H34  C14  C10  111.38  3.000
 7DN  H33  C14  C10  111.49  3.000
 7DN  H23  C19  H22  107.25  3.000
 7DN  H23  C19  C20  108.93  3.000
 7DN  H22  C19  C20  110.41  3.000
 7DN  H23  C19  C18  109.09  3.000
 7DN  H22  C19  C18  109.32  3.000
 7DN  C20  C19  C18  111.74  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
 7DN  CONST_01  C12  C13  C8   C7    180.00   0.0  0
 7DN  CONST_02  C10  C9   C8   C7    180.00   0.0  0
 7DN  CONST_03  N1   C9   C8   C7      0.00   0.0  0
 7DN  CONST_04  N1   C5   C6   C7      0.00   0.0  0
 7DN  CONST_05  C13  C8   C7   C6    180.00   0.0  0
 7DN  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 7DN  CONST_07  C9   N1   C5   C6      0.00   0.0  0
 7DN  CONST_08  C13  C8   C9   N1    180.00   0.0  0
 7DN  CONST_09  C11  C10  C9   N1    180.00   0.0  0
 7DN  CONST_10  C8   C9   N1   C5      0.00   0.0  0
 7DN  CONST_11  C10  C9   N1   C5    180.00   0.0  0
 7DN  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 7DN  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 7DN  CONST_14  C23  C24  C25  C20     0.00   0.0  0
 7DN  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 7DN  CONST_16  C24  C25  C20  C21     0.00   0.0  0
 7DN  CONST_17  C25  C24  C23  C22     0.00   0.0  0
 7DN  CONST_18  C25  C20  C21  C22     0.00   0.0  0
 7DN  CONST_19  C11  C12  C13  C8      0.00   0.0  0
 7DN  CONST_20  C11  C10  C9   C8      0.00   0.0  0
 7DN  CONST_21  C12  C13  C8   C9      0.00   0.0  0
 7DN  CONST_22  C12  C11  C10  C9      0.00   0.0  0
 7DN  CONST_23  C10  C11  C12  C13     0.00   0.0  0
 7DN  CONST_24  C10  C9   C8   C13     0.00   0.0  0
 7DN  CONST_25  N    C5   C6   C7    180.00   0.0  0
 7DN  CONST_26  C9   N1   C5   N     180.00   0.0  0
 7DN  CONST_27  C14  C10  C9   N1      0.00   0.0  0
 7DN  CONST_28  C22  C21  C20  C19   180.00   0.0  0
 7DN  CONST_29  C24  C25  C20  C19   180.00   0.0  0
 7DN  CONST_30  C26  C25  C20  C21   180.00   0.0  0
 7DN  CONST_31  C26  C25  C24  C23   180.00   0.0  0
 7DN  CONST_32  C14  C10  C9   C8    180.00   0.0  0
 7DN  CONST_33  C14  C10  C11  C12   180.00   0.0  0
 7DN  CONST_34  H30  C13  C8   C7      0.00   0.0  0
 7DN  CONST_35  H3   C6   C5   N1    180.00   0.0  0
 7DN  CONST_36  H2   C7   C6   C5    180.00   0.0  0
 7DN  CONST_37  H25  C22  C21  C20   180.00   0.0  0
 7DN  CONST_38  H27  C24  C25  C20   180.00   0.0  0
 7DN  CONST_39  H26  C23  C22  C21   180.00   0.0  0
 7DN  CONST_40  H24  C21  C22  C23   180.00   0.0  0
 7DN  CONST_41  H31  C12  C13  C8    180.00   0.0  0
 7DN  CONST_42  H32  C11  C10  C9    180.00   0.0  0
 7DN  CONST_43  C16  N2   C15  C1    180.00   0.0  0
 7DN  CONST_44  C16  N2   C15  O       0.00   0.0  0
 7DN  CONST_45  H11  N2   C15  C1      0.00   0.0  0
 7DN  Var_01    C3   N    C5   C6   -171.97  30.0  2
 7DN  Var_02    N    C3   C2   C1     55.48  30.0  1
 7DN  Var_03    N    C4   C    C1    -56.95  30.0  1
 7DN  Var_04    C2   C3   N    C5     89.00  30.0  1
 7DN  Var_05    C    C4   N    C5    -87.24  30.0  1
 7DN  Var_06    C27  C28  C29  C16    21.56  30.0  1
 7DN  Var_07    C17  C27  C28  C29     4.72  30.0  1
 7DN  Var_08    C24  C25  C26  O1     44.56  30.0  2
 7DN  Var_09    C20  C19  C18  C17  -176.35  30.0  1
 7DN  Var_10    C21  C20  C19  C18  -103.00  30.0  2
 7DN  Var_11    H33  C14  C10  C9    -57.13  30.0  2

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
 7DN  chir_01  C1   C2   C    C15  positiv
 7DN  chir_02  C16  N2   C29  C17  negativ
 7DN  chir_03  C17  C18  C16  C27  negativ

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
 7DN  plan-1  C20  0.020
 7DN  plan-1  C21  0.020
 7DN  plan-1  C22  0.020
 7DN  plan-1  C23  0.020
 7DN  plan-1  C24  0.020
 7DN  plan-1  C25  0.020
 7DN  plan-1  C26  0.020
 7DN  plan-1  H24  0.020
 7DN  plan-1  H25  0.020
 7DN  plan-1  H26  0.020
 7DN  plan-1  H27  0.020
 7DN  plan-1  C19  0.020
 7DN  plan-2  C1   0.020
 7DN  plan-2  O    0.020
 7DN  plan-2  C15  0.020
 7DN  plan-2  N2   0.020
 7DN  plan-2  C16  0.020
 7DN  plan-2  H11  0.020
 7DN  plan-3  C7   0.020
 7DN  plan-3  C6   0.020
 7DN  plan-3  N1   0.020
 7DN  plan-3  C5   0.020
 7DN  plan-3  N    0.020
 7DN  plan-3  C8   0.020
 7DN  plan-3  C9   0.020
 7DN  plan-3  C13  0.020
 7DN  plan-3  C12  0.020
 7DN  plan-3  C11  0.020
 7DN  plan-3  C10  0.020
 7DN  plan-3  C14  0.020
 7DN  plan-3  H30  0.020
 7DN  plan-3  H31  0.020
 7DN  plan-3  H32  0.020
 7DN  plan-3  H2   0.020
 7DN  plan-3  H3   0.020
 7DN  plan-4  O1   0.020
 7DN  plan-4  O2   0.020
 7DN  plan-4  C25  0.020
 7DN  plan-4  C26  0.020

