# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:54:46 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  71  36  .  2021-08-06  2021-08-06  
;
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  OH1   0  -0.592   5.4595  -2.4056  -3.6585
 7DN  C7   C  CR16  0  -0.181  -6.4767   1.0356  -0.5846
 7DN  O2   O  O     0  -0.432   5.1029  -0.4144  -2.7331
 7DN  C6   C  CR16  0  -0.398  -5.2838   1.6021  -0.2703
 7DN  C1   C  CR16  0  -0.406  -0.2660   2.2792   0.6658
 7DN  N1   N  N     0  -0.510  -4.3773  -0.5393   0.2942
 7DN  C5   C  CR6   0   0.530  -4.2119   0.7606   0.1778
 7DN  C4   C  C     0  -0.305  -2.7425   2.6838   0.7180
 7DN  C3   C  C     0  -0.306  -1.9281   0.4103   0.9722
 7DN  C2   C  C     0  -0.423  -0.5756   0.8050   0.3982
 7DN  O    O  O     0  -0.505   1.1604   2.7477  -1.1998
 7DN  C15  C  C     0   0.586   1.0533   2.6510   0.0167
 7DN  N2   N  NH1   0  -0.634   2.0754   2.8392   0.8672
 7DN  C16  C  CH1   0  -0.112   3.4446   3.0893   0.4601
 7DN  C29  C  CH2   0  -0.452   4.1152   4.1283   1.3689
 7DN  C28  C  CH2   0  -0.449   4.8326   3.3315   2.4831
 7DN  C27  C  CH2   0  -0.456   4.6469   1.8483   2.1253
 7DN  C17  C  CH1   0  -0.221   4.3352   1.8451   0.6271
 7DN  C18  C  CH2   0  -0.412   3.7444   0.5542   0.0856
 7DN  C20  C  CR6   0   0.168   4.1197  -1.8948  -0.3512
 7DN  C21  C  CR16  0  -0.307   3.3838  -2.6572   0.5566
 7DN  C22  C  CR16  0  -0.229   2.7656  -3.8415   0.1913
 7DN  C23  C  CR16  0  -0.263   2.8842  -4.3079  -1.1105
 7DN  C24  C  CR16  0  -0.243   3.6233  -3.5808  -2.0254
 7DN  C25  C  CR6   0  -0.123   4.2325  -2.3739  -1.6661
 7DN  C26  C  C     0   0.486   4.9662  -1.6140  -2.7118
 7DN  C    C  C     0  -0.416  -1.4118   3.1327   0.1327
 7DN  N    N  NR6   0  -0.507  -2.9804   1.2742   0.4666
 7DN  C8   C  CR66  0   0.057  -6.6667  -0.3637  -0.4740
 7DN  C9   C  CR66  0   0.170  -5.5569  -1.1132  -0.0213
 7DN  C13  C  CR16  0  -0.338  -7.8806  -1.0043  -0.7886
 7DN  C12  C  CR16  0  -0.262  -7.9875  -2.3630  -0.6526
 7DN  C11  C  CR16  0  -0.315  -6.8849  -3.1114  -0.1977
 7DN  C10  C  CR6   0   0.053  -5.6814  -2.5240   0.1170
 7DN  C14  C  CH3   0  -0.711  -4.5137  -3.3304   0.5955
 7DN  H1   H  HOH1  0   0.486   5.8878  -1.8694  -4.3424
 7DN  H3   H  HCR6  0   0.274  -5.1667   2.6696  -0.3754
 7DN  H4   H  HCR6  0   0.251  -0.1980   2.4251   1.7505
 7DN  H5   H  H     0   0.230  -2.7510   2.8699   1.8006
 7DN  H6   H  H     0   0.265  -3.5327   3.2921   0.2894
 7DN  H7   H  H     0   0.277  -2.1569  -0.6183   0.7109
 7DN  H8   H  H     0   0.222  -1.8967   0.4668   2.0689
 7DN  H9   H  H     0   0.234  -0.5722   0.6214  -0.6793
 7DN  H10  H  H     0   0.243   0.1919   0.1650   0.8404
 7DN  H11  H  HNH1  0   0.397   1.8953   2.7085   1.8503
 7DN  H12  H  HCH1  0   0.258   3.4134   3.4192  -0.5773
 7DN  H13  H  HCH2  0   0.245   4.8374   4.6975   0.7820
 7DN  H14  H  HCH2  0   0.240   3.3931   4.8472   1.7583
 7DN  H15  H  HCH2  0   0.232   5.8919   3.5893   2.5104
 7DN  H16  H  HCH2  0   0.233   4.4325   3.5588   3.4715
 7DN  H17  H  HCH2  0   0.241   5.5217   1.2490   2.3814
 7DN  H18  H  HCH2  0   0.218   3.8043   1.4188   2.6786
 7DN  H19  H  HCH1  0   0.230   5.2633   2.0601   0.0819
 7DN  H20  H  HCH2  0   0.216   2.8426   0.2959   0.6497
 7DN  H21  H  HCH2  0   0.237   3.4335   0.6973  -0.9512
 7DN  H24  H  HCR6  0   0.253   3.3026  -2.3099   1.5799
 7DN  H25  H  HCR6  0   0.264   2.1963  -4.4005   0.9226
 7DN  H26  H  HCR6  0   0.263   2.4099  -5.2325  -1.4102
 7DN  H27  H  HCR6  0   0.266   3.7109  -3.9511  -3.0374
 7DN  H28  H  H     0   0.249  -1.2586   4.1849   0.3825
 7DN  H29  H  H     0   0.234  -1.4524   3.0580  -0.9562
 7DN  H30  H  HCR6  0   0.252  -8.7194  -0.4131  -1.1364
 7DN  H31  H  HCR6  0   0.251  -8.9141  -2.8676  -0.8928
 7DN  H32  H  HCR6  0   0.246  -6.9905  -4.1850  -0.0926
 7DN  H33  H  HCH3  0   0.238  -3.6721  -3.2625  -0.0961
 7DN  H34  H  HCH3  0   0.238  -4.1504  -2.9742   1.5603
 7DN  H35  H  HCH3  0   0.236  -4.7809  -4.3814   0.6984
 7DN  C19  C  CH2   0  -0.516   4.7281  -0.6167   0.1612
 7DN  H2   H  HCR6  0   0.265  -7.2945   1.6580  -0.9284
 7DN  H22  H  HCH2  0   0.244   5.6442  -0.3611  -0.3695
 7DN  H23  H  HCH2  0   0.248   5.0084  -0.7789   1.2047

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  1.349  0.020  1.349
 7DN  C7   C6   aromatic  1.358  0.020  1.358
 7DN  N1   C5   aromatic  1.316  0.020  1.316
 7DN  C6   C5   aromatic  1.435  0.020  1.435
 7DN  C5   N    single    1.365  0.020  1.365
 7DN  N    C3   single    1.452  0.020  1.452
 7DN  N    C4   single    1.452  0.020  1.452
 7DN  C3   C2   single    1.521  0.020  1.521
 7DN  C4   C    single    1.522  0.020  1.522
 7DN  C2   C1   single    1.530  0.020  1.530
 7DN  C    C1   single    1.525  0.020  1.525
 7DN  C22  C23  aromatic  1.388  0.020  1.388
 7DN  C22  C21  aromatic  1.385  0.020  1.385
 7DN  C23  C24  aromatic  1.383  0.020  1.383
 7DN  C1   C15  single    1.517  0.020  1.517
 7DN  C21  C20  aromatic  1.395  0.020  1.395
 7DN  C24  C25  aromatic  1.399  0.020  1.399
 7DN  C15  O    double    1.225  0.020  1.225
 7DN  C15  N2   single    1.343  0.020  1.343
 7DN  C20  C25  aromatic  1.404  0.020  1.404
 7DN  C20  C19  single    1.505  0.020  1.505
 7DN  C25  C26  single    1.486  0.020  1.486
 7DN  N2   C16  single    1.450  0.020  1.450
 7DN  C19  C18  single    1.531  0.020  1.531
 7DN  C18  C17  single    1.519  0.020  1.519
 7DN  C26  O2   double    1.208  0.020  1.208
 7DN  C26  O1   single    1.329  0.020  1.329
 7DN  C16  C17  single    1.539  0.020  1.539
 7DN  C16  C29  single    1.535  0.020  1.535
 7DN  C17  C27  single    1.530  0.020  1.530
 7DN  C29  C28  single    1.546  0.020  1.546
 7DN  C27  C28  single    1.537  0.020  1.537
 7DN  O1   H1   single    0.850  0.020  0.980
 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  H1   O1   C26  109.71  3.000
 7DN  H2   C7   C8   119.40  3.000
 7DN  H2   C7   C6   119.80  3.000
 7DN  C8   C7   C6   120.80  3.000
 7DN  H3   C6   C5   121.98  3.000
 7DN  H3   C6   C7   119.06  3.000
 7DN  C5   C6   C7   118.96  3.000
 7DN  H4   C1   C    108.54  3.000
 7DN  H4   C1   C15  109.68  3.000
 7DN  C    C1   C15  111.52  3.000
 7DN  H4   C1   C2   108.28  3.000
 7DN  C15  C1   C2   109.72  3.000
 7DN  C    C1   C2   109.03  3.000
 7DN  C9   N1   C5   120.63  3.000
 7DN  N    C5   N1   117.80  3.000
 7DN  N    C5   C6   121.29  3.000
 7DN  N1   C5   C6   120.89  3.000
 7DN  H6   C4   H5   106.77  3.000
 7DN  H6   C4   N    110.89  3.000
 7DN  H5   C4   N    109.51  3.000
 7DN  H6   C4   C    108.63  3.000
 7DN  H5   C4   C    109.63  3.000
 7DN  N    C4   C    111.30  3.000
 7DN  H8   C3   H7   107.16  3.000
 7DN  H8   C3   N    109.73  3.000
 7DN  H7   C3   N    109.09  3.000
 7DN  H8   C3   C2   109.75  3.000
 7DN  H7   C3   C2   110.02  3.000
 7DN  N    C3   C2   111.01  3.000
 7DN  H10  C2   H9   107.36  3.000
 7DN  H10  C2   C3   108.65  3.000
 7DN  H9   C2   C3   109.34  3.000
 7DN  H10  C2   C1   110.57  3.000
 7DN  H9   C2   C1   109.49  3.000
 7DN  C3   C2   C1   111.34  3.000
 7DN  N2   C15  O    123.46  3.000
 7DN  N2   C15  C1   115.17  3.000
 7DN  O    C15  C1   121.36  3.000
 7DN  H11  N2   C16  117.70  3.000
 7DN  H11  N2   C15  117.62  3.000
 7DN  C16  N2   C15  124.40  3.000
 7DN  H12  C16  C17  111.40  3.000
 7DN  H12  C16  C29  111.81  3.000
 7DN  C17  C16  C29  103.31  3.000
 7DN  H12  C16  N2   107.01  3.000
 7DN  C29  C16  N2   111.29  3.000
 7DN  C17  C16  N2   112.11  3.000
 7DN  H14  C29  H13  106.65  3.000
 7DN  H14  C29  C28  112.92  3.000
 7DN  H13  C29  C28  110.45  3.000
 7DN  H14  C29  C16  111.61  3.000
 7DN  H13  C29  C16  108.90  3.000
 7DN  C28  C29  C16  106.29  3.000
 7DN  H16  C28  H15  106.53  3.000
 7DN  H16  C28  C27  111.59  3.000
 7DN  H15  C28  C27  110.56  3.000
 7DN  H16  C28  C29  112.06  3.000
 7DN  H15  C28  C29  110.29  3.000
 7DN  C27  C28  C29  105.87  3.000
 7DN  H18  C27  H17  106.42  3.000
 7DN  H18  C27  C17  109.69  3.000
 7DN  H17  C27  C17  113.08  3.000
 7DN  H18  C27  C28  110.71  3.000
 7DN  H17  C27  C28  112.25  3.000
 7DN  C17  C27  C28  104.75  3.000
 7DN  H19  C17  C18  108.55  3.000
 7DN  H19  C17  C27  108.28  3.000
 7DN  C18  C17  C27  115.47  3.000
 7DN  H19  C17  C16  106.08  3.000
 7DN  C27  C17  C16  102.85  3.000
 7DN  C18  C17  C16  115.03  3.000
 7DN  H21  C18  H20  106.60  3.000
 7DN  H21  C18  C19  109.27  3.000
 7DN  H20  C18  C19  108.87  3.000
 7DN  H21  C18  C17  109.74  3.000
 7DN  H20  C18  C17  109.70  3.000
 7DN  C19  C18  C17  112.47  3.000
 7DN  C25  C20  C21  117.73  3.000
 7DN  C25  C20  C19  125.16  3.000
 7DN  C21  C20  C19  117.11  3.000
 7DN  H24  C21  C22  119.32  3.000
 7DN  H24  C21  C20  118.60  3.000
 7DN  C22  C21  C20  122.08  3.000
 7DN  H25  C22  C23  120.34  3.000
 7DN  H25  C22  C21  119.88  3.000
 7DN  C23  C22  C21  119.78  3.000
 7DN  H26  C23  C24  120.03  3.000
 7DN  H26  C23  C22  120.65  3.000
 7DN  C24  C23  C22  119.32  3.000
 7DN  H27  C24  C25  120.05  3.000
 7DN  H27  C24  C23  118.85  3.000
 7DN  C25  C24  C23  121.09  3.000
 7DN  C26  C25  C24  118.38  3.000
 7DN  C26  C25  C20  121.61  3.000
 7DN  C24  C25  C20  120.00  3.000
 7DN  C25  C26  O2   125.18  3.000
 7DN  O2   C26  O1   122.49  3.000
 7DN  C25  C26  O1   112.33  3.000
 7DN  H29  C    H28  107.41  3.000
 7DN  H29  C    C4   109.32  3.000
 7DN  H28  C    C4   108.60  3.000
 7DN  H29  C    C1   109.77  3.000
 7DN  H28  C    C1   110.72  3.000
 7DN  C4   C    C1   110.95  3.000
 7DN  C3   N    C4   113.49  3.000
 7DN  C4   N    C5   123.35  3.000
 7DN  C3   N    C5   120.23  3.000
 7DN  C13  C8   C9   120.47  3.000
 7DN  C9   C8   C7   116.33  3.000
 7DN  C13  C8   C7   123.20  3.000
 7DN  C10  C9   C8   119.22  3.000
 7DN  C10  C9   N1   118.39  3.000
 7DN  C8   C9   N1   122.39  3.000
 7DN  H30  C13  C12  120.84  3.000
 7DN  H30  C13  C8   119.40  3.000
 7DN  C12  C13  C8   119.76  3.000
 7DN  H31  C12  C11  119.63  3.000
 7DN  H31  C12  C13  120.49  3.000
 7DN  C11  C12  C13  119.88  3.000
 7DN  H32  C11  C10  119.07  3.000
 7DN  H32  C11  C12  118.78  3.000
 7DN  C10  C11  C12  122.14  3.000
 7DN  C14  C10  C11  121.69  3.000
 7DN  C14  C10  C9   119.78  3.000
 7DN  C11  C10  C9   118.53  3.000
 7DN  H35  C14  H34  108.26  3.000
 7DN  H35  C14  H33  108.00  3.000
 7DN  H34  C14  H33  106.46  3.000
 7DN  H35  C14  C10  111.01  3.000
 7DN  H34  C14  C10  111.50  3.000
 7DN  H33  C14  C10  111.43  3.000
 7DN  H23  C19  H22  106.52  3.000
 7DN  H23  C19  C20  107.62  3.000
 7DN  H22  C19  C20  111.93  3.000
 7DN  H23  C19  C18  108.99  3.000
 7DN  H22  C19  C18  109.69  3.000
 7DN  C20  C19  C18  111.89  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  CONST_46  H1   O1   C26  C25   180.00   0.0  0
 7DN  Var_01    C3   N    C5   C6    177.40  30.0  2
 7DN  Var_02    N    C3   C2   C1     55.21  30.0  1
 7DN  Var_03    N    C4   C    C1    -55.75  30.0  1
 7DN  Var_04    C2   C3   N    C5    142.43  30.0  1
 7DN  Var_05    C    C4   N    C5   -142.68  30.0  1
 7DN  Var_06    C27  C28  C29  C16     4.25  30.0  1
 7DN  Var_07    C17  C27  C28  C29    20.98  30.0  1
 7DN  Var_08    C24  C25  C26  O1    -28.42  30.0  2
 7DN  Var_09    C20  C19  C18  C17   178.78  30.0  2
 7DN  Var_10    C21  C20  C19  C18   -85.92  30.0  2
 7DN  Var_11    H33  C14  C10  C9    -62.57  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  H3   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-4  O1   0.020
 7DN  plan-4  O2   0.020
 7DN  plan-4  C25  0.020
 7DN  plan-4  C26  0.020
 7DN  plan-4  H1   0.020

