# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:50:42 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis(3-pyrrolidin-1-ylpropanamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2
#
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
 PYN  PYN  N,N'-acridine-3,6-diylbis(3-pyrrolidin-1-ylpropanamide)  ligand  67  34  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PYN
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
 PYN  C     C  CR66  0   0.085  -2.7934   0.1221   -1.1521
 PYN  C1    C  CR66  0   0.222  -1.3699   0.0738   -1.0409
 PYN  C2    C  CR16  0  -0.241  -3.5379   0.1556    0.0205
 PYN  C3    C  CR66  0   0.081  -2.8892   0.1395    1.2461
 PYN  C4    C  CR66  0   0.229  -1.4597   0.0904    1.2543
 PYN  C5    C  CR16  0  -0.410  -0.7680   0.0690    2.4969
 PYN  C6    C  CR6   0   0.391  -1.4648   0.0935    3.6766
 PYN  C7    C  CR16  0  -0.350  -2.8954   0.1444    3.6587
 PYN  C8    C  CR16  0  -0.294  -3.5783   0.1663    2.4888
 PYN  C9    C  CR16  0  -0.300  -3.3770   0.1329   -2.4450
 PYN  C10   C  CR16  0  -0.314  -2.6175   0.0914   -3.5723
 PYN  C11   C  CR6   0   0.397  -1.1939   0.0323   -3.4664
 PYN  C12   C  CR16  0  -0.439  -0.6008   0.0304   -2.2287
 PYN  N     N  N     0  -0.497  -0.7382   0.0607    0.1345
 PYN  N13   N  NH1   0  -0.754  -0.8967   0.0696    4.9447
 PYN  C14   C  C     0   0.569   0.4194   0.0509    5.3033
 PYN  C15   C  CH2   0  -0.622   0.6308   0.0859    6.7994
 PYN  C16   C  CH2   0  -0.249   2.0558  -0.2583    7.2056
 PYN  O14   O  O     0  -0.458   1.3326   0.0232    4.5012
 PYN  N1    N  NH1   0  -0.753  -0.3528  -0.0124   -4.5758
 PYN  C17   C  C     0   0.570  -0.6453  -0.1863   -5.8955
 PYN  C18   C  CH2   0  -0.624   0.5847  -0.3251   -6.7652
 PYN  C19   C  CH2   0  -0.247   0.3283   0.0611   -8.2136
 PYN  O1    O  O     0  -0.463  -1.7760  -0.2536   -6.3391
 PYN  C21   C  CH2   0  -0.274   3.5042  -0.7899    9.0654
 PYN  N22   N  NR5   0  -0.430   2.1917  -0.3346    8.6418
 PYN  C23   C  CH2   0  -0.285   2.0027   0.9281    9.3378
 PYN  C24   C  CH2   0  -0.464   3.5080  -0.5305   10.5702
 PYN  C25   C  CH2   0  -0.465   2.5447   0.6622   10.7458
 PYN  C26   C  CH2   0  -0.273   1.1977   0.0023  -10.4638
 PYN  N27   N  NR5   0  -0.430   1.4628  -0.2359   -9.0561
 PYN  C28   C  CH2   0  -0.283   2.6581   0.5428   -8.7712
 PYN  C29   C  CH2   0  -0.462   2.5730  -0.1180  -11.1125
 PYN  C30   C  CH2   0  -0.467   3.5453   0.3404  -10.0057
 PYN  H21   H  HCR6  0   0.271  -4.6209   0.1913   -0.0233
 PYN  H51   H  HCR6  0   0.279   0.3082   0.0306    2.4684
 PYN  H71   H  HCR6  0   0.279  -3.4343   0.1658    4.5981
 PYN  H81   H  HCR6  0   0.268  -4.6605   0.2029    2.4919
 PYN  H91   H  HCR6  0   0.266  -4.4559   0.1762   -2.5298
 PYN  H101  H  HCR6  0   0.287  -3.0931   0.1059   -4.5382
 PYN  H121  H  HCR6  0   0.269   0.4781  -0.0115   -2.1337
 PYN  HN1   H  HNH1  0   0.421  -1.5573   0.0851    5.7071
 PYN  H151  H  HCH2  0   0.288   0.3619   1.0900    7.1436
 PYN  H152  H  HCH2  0   0.271  -0.0676  -0.5984    7.2892
 PYN  H161  H  HCH2  0   0.238   2.3234  -1.2317    6.7867
 PYN  H162  H  HCH2  0   0.197   2.7557   0.4765    6.7742
 PYN  HN11  H  HNH1  0   0.421   0.6306   0.0222   -4.3521
 PYN  H181  H  HCH2  0   0.270   1.4068   0.2599   -6.3465
 PYN  H182  H  HCH2  0   0.285   0.9020  -1.3728   -6.7206
 PYN  H191  H  HCH2  0   0.238  -0.5293  -0.5010   -8.5883
 PYN  H192  H  HCH2  0   0.196   0.0545   1.1295   -8.2679
 PYN  H212  H  HCH2  0   0.190   4.3090  -0.2116    8.5793
 PYN  H231  H  HCH2  0   0.192   2.5731   1.7397    8.8541
 PYN  H232  H  HCH2  0   0.234   0.9539   1.2303    9.3427
 PYN  H241  H  HCH2  0   0.233   3.1434  -1.4044   11.1113
 PYN  H242  H  HCH2  0   0.233   4.5114  -0.3176   10.9376
 PYN  H251  H  HCH2  0   0.235   1.7373   0.4127   11.4342
 PYN  H252  H  HCH2  0   0.234   3.0431   1.5444   11.1462
 PYN  H261  H  HCH2  0   0.233   0.4695  -0.7134  -10.8517
 PYN  H262  H  HCH2  0   0.189   0.7870   1.0132  -10.6332
 PYN  H281  H  HCH2  0   0.192   2.4176   1.6122   -8.6450
 PYN  H282  H  HCH2  0   0.233   3.1418   0.2117   -7.8505
 PYN  H291  H  HCH2  0   0.233   2.7722  -1.1517  -11.3966
 PYN  H292  H  HCH2  0   0.233   2.6465   0.4876  -12.0153
 PYN  H301  H  HCH2  0   0.236   4.3102  -0.4142   -9.8223
 PYN  H302  H  HCH2  0   0.234   4.0635   1.2627  -10.2666
 PYN  H211  H  HCH2  0   0.233   3.6570  -1.8400    8.8071

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
 PYN  C    C1    aromatic  1.429  0.020  1.429
 PYN  C    C2    aromatic  1.389  0.020  1.389
 PYN  C    C9    aromatic  1.419  0.020  1.419
 PYN  C1   C12   aromatic  1.416  0.020  1.416
 PYN  C1   N     aromatic  1.334  0.020  1.334
 PYN  C2   C3    aromatic  1.387  0.020  1.387
 PYN  C2   H21   single    0.930  0.020  1.080
 PYN  C3   C4    aromatic  1.430  0.020  1.430
 PYN  C3   C8    aromatic  1.421  0.020  1.421
 PYN  C4   C5    aromatic  1.422  0.020  1.422
 PYN  C4   N     aromatic  1.332  0.020  1.332
 PYN  C5   C6    aromatic  1.370  0.020  1.370
 PYN  C5   H51   single    0.930  0.020  1.080
 PYN  C6   C7    aromatic  1.432  0.020  1.432
 PYN  C6   N13   single    1.390  0.020  1.390
 PYN  C7   C8    aromatic  1.355  0.020  1.355
 PYN  C7   H71   single    0.930  0.020  1.080
 PYN  C8   H81   single    0.930  0.020  1.080
 PYN  C9   C10   aromatic  1.360  0.020  1.360
 PYN  C9   H91   single    0.930  0.020  1.080
 PYN  C10  C11   aromatic  1.429  0.020  1.429
 PYN  C10  H101  single    0.930  0.020  1.080
 PYN  C11  C12   aromatic  1.372  0.020  1.372
 PYN  C11  N1    single    1.393  0.020  1.393
 PYN  C12  H121  single    0.930  0.020  1.080
 PYN  N13  C14   single    1.364  0.020  1.364
 PYN  N13  HN1   single    0.860  0.020  1.020
 PYN  C14  C15   single    1.511  0.020  1.511
 PYN  C14  O14   double    1.216  0.020  1.216
 PYN  C15  C16   single    1.521  0.020  1.521
 PYN  C15  H151  single    0.970  0.020  1.090
 PYN  C15  H152  single    0.970  0.020  1.090
 PYN  C16  N22   single    1.445  0.020  1.445
 PYN  C16  H161  single    0.970  0.020  1.090
 PYN  C16  H162  single    0.970  0.020  1.090
 PYN  N1   C17   single    1.363  0.020  1.363
 PYN  N1   HN11  single    0.860  0.020  1.020
 PYN  C17  C18   single    1.513  0.020  1.513
 PYN  C17  O1    double    1.216  0.020  1.216
 PYN  C18  C19   single    1.521  0.020  1.521
 PYN  C18  H181  single    0.970  0.020  1.090
 PYN  C18  H182  single    0.970  0.020  1.090
 PYN  C19  N27   single    1.444  0.020  1.444
 PYN  C19  H191  single    0.970  0.020  1.090
 PYN  C19  H192  single    0.970  0.020  1.090
 PYN  C21  N22   single    1.452  0.020  1.452
 PYN  C21  C24   single    1.527  0.020  1.527
 PYN  C21  H211  single    0.970  0.020  1.090
 PYN  C21  H212  single    0.970  0.020  1.090
 PYN  N22  C23   single    1.454  0.020  1.454
 PYN  C23  C25   single    1.532  0.020  1.532
 PYN  C23  H231  single    0.970  0.020  1.090
 PYN  C23  H232  single    0.970  0.020  1.090
 PYN  C24  C25   single    1.543  0.020  1.543
 PYN  C24  H241  single    0.970  0.020  1.090
 PYN  C24  H242  single    0.970  0.020  1.090
 PYN  C25  H251  single    0.970  0.020  1.090
 PYN  C25  H252  single    0.970  0.020  1.090
 PYN  C26  N27   single    1.452  0.020  1.452
 PYN  C26  C29   single    1.525  0.020  1.525
 PYN  C26  H261  single    0.970  0.020  1.090
 PYN  C26  H262  single    0.970  0.020  1.090
 PYN  N27  C28   single    1.455  0.020  1.455
 PYN  C28  C30   single    1.534  0.020  1.534
 PYN  C28  H281  single    0.970  0.020  1.090
 PYN  C28  H282  single    0.970  0.020  1.090
 PYN  C29  C30   single    1.543  0.020  1.543
 PYN  C29  H291  single    0.970  0.020  1.090
 PYN  C29  H292  single    0.970  0.020  1.090
 PYN  C30  H301  single    0.970  0.020  1.090
 PYN  C30  H302  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
 PYN  C9    C    C2    123.27  3.000
 PYN  C9    C    C1    118.76  3.000
 PYN  C2    C    C1    117.97  3.000
 PYN  N     C1   C12   118.79  3.000
 PYN  N     C1   C     122.72  3.000
 PYN  C12   C1   C     118.49  3.000
 PYN  H21   C2   C3    120.21  3.000
 PYN  H21   C2   C     120.12  3.000
 PYN  C3    C2   C     119.66  3.000
 PYN  C8    C3   C4    118.70  3.000
 PYN  C8    C3   C2    123.07  3.000
 PYN  C4    C3   C2    118.23  3.000
 PYN  N     C4   C5    118.07  3.000
 PYN  N     C4   C3    122.49  3.000
 PYN  C5    C4   C3    119.44  3.000
 PYN  H51   C5   C6    122.09  3.000
 PYN  H51   C5   C4    117.60  3.000
 PYN  C6    C5   C4    120.31  3.000
 PYN  N13   C6   C7    114.87  3.000
 PYN  N13   C6   C5    125.27  3.000
 PYN  C7    C6   C5    119.86  3.000
 PYN  H71   C7   C8    119.85  3.000
 PYN  H71   C7   C6    119.14  3.000
 PYN  C8    C7   C6    121.01  3.000
 PYN  H81   C8   C7    120.13  3.000
 PYN  H81   C8   C3    119.19  3.000
 PYN  C7    C8   C3    120.68  3.000
 PYN  H91   C9   C10   119.52  3.000
 PYN  H91   C9   C     118.78  3.000
 PYN  C10   C9   C     121.70  3.000
 PYN  H101  C10  C11   120.48  3.000
 PYN  H101  C10  C9    119.76  3.000
 PYN  C11   C10  C9    119.76  3.000
 PYN  N1    C11  C12   117.21  3.000
 PYN  N1    C11  C10   122.95  3.000
 PYN  C12   C11  C10   119.83  3.000
 PYN  H121  C12  C11   120.61  3.000
 PYN  H121  C12  C1    117.93  3.000
 PYN  C11   C12  C1    121.46  3.000
 PYN  C4    N    C1    118.93  3.000
 PYN  HN1   N13  C14   115.68  3.000
 PYN  HN1   N13  C6    114.93  3.000
 PYN  C14   N13  C6    129.38  3.000
 PYN  O14   C14  C15   123.27  3.000
 PYN  O14   C14  N13   123.47  3.000
 PYN  C15   C14  N13   113.25  3.000
 PYN  H152  C15  H151  106.03  3.000
 PYN  H152  C15  C16   109.70  3.000
 PYN  H151  C15  C16   110.71  3.000
 PYN  H152  C15  C14   109.85  3.000
 PYN  H151  C15  C14   107.35  3.000
 PYN  C16   C15  C14   112.96  3.000
 PYN  H162  C16  H161  106.74  3.000
 PYN  H162  C16  N22   111.37  3.000
 PYN  H161  C16  N22   108.12  3.000
 PYN  H162  C16  C15   109.83  3.000
 PYN  H161  C16  C15   109.18  3.000
 PYN  N22   C16  C15   111.45  3.000
 PYN  HN11  N1   C17   115.35  3.000
 PYN  HN11  N1   C11   114.26  3.000
 PYN  C17   N1   C11   130.22  3.000
 PYN  O1    C17  C18   122.75  3.000
 PYN  O1    C17  N1    124.04  3.000
 PYN  C18   C17  N1    113.19  3.000
 PYN  H182  C18  H181  106.17  3.000
 PYN  H182  C18  C19   109.30  3.000
 PYN  H181  C18  C19   110.85  3.000
 PYN  H182  C18  C17   107.45  3.000
 PYN  H181  C18  C17   110.02  3.000
 PYN  C19   C18  C17   112.78  3.000
 PYN  H192  C19  H191  106.65  3.000
 PYN  H192  C19  N27   111.42  3.000
 PYN  H191  C19  N27   108.12  3.000
 PYN  H192  C19  C18   109.53  3.000
 PYN  H191  C19  C18   109.18  3.000
 PYN  N27   C19  C18   111.78  3.000
 PYN  H212  C21  H211  107.32  3.000
 PYN  H212  C21  C24   110.07  3.000
 PYN  H211  C21  C24   113.33  3.000
 PYN  H212  C21  N22   111.48  3.000
 PYN  H211  C21  N22   111.03  3.000
 PYN  C24   C21  N22   103.67  3.000
 PYN  C23   N22  C21   104.48  3.000
 PYN  C23   N22  C16   114.69  3.000
 PYN  C21   N22  C16   113.05  3.000
 PYN  H232  C23  H231  107.15  3.000
 PYN  H232  C23  C25   112.57  3.000
 PYN  H231  C23  C25   110.34  3.000
 PYN  H232  C23  N22   111.56  3.000
 PYN  H231  C23  N22   111.20  3.000
 PYN  C25   C23  N22   104.08  3.000
 PYN  H242  C24  H241  107.28  3.000
 PYN  H242  C24  C25   112.67  3.000
 PYN  H241  C24  C25   110.75  3.000
 PYN  H242  C24  C21   111.58  3.000
 PYN  H241  C24  C21   110.62  3.000
 PYN  C25   C24  C21   104.00  3.000
 PYN  H252  C25  H251  106.99  3.000
 PYN  H252  C25  C24   112.47  3.000
 PYN  H251  C25  C24   110.93  3.000
 PYN  H252  C25  C23   111.05  3.000
 PYN  H251  C25  C23   110.99  3.000
 PYN  C24   C25  C23   104.50  3.000
 PYN  H262  C26  H261  107.31  3.000
 PYN  H262  C26  C29   110.02  3.000
 PYN  H261  C26  C29   113.47  3.000
 PYN  H262  C26  N27   111.52  3.000
 PYN  H261  C26  N27   111.01  3.000
 PYN  C29   C26  N27   103.58  3.000
 PYN  C28   N27  C26   104.60  3.000
 PYN  C28   N27  C19   114.91  3.000
 PYN  C26   N27  C19   112.86  3.000
 PYN  H282  C28  H281  107.11  3.000
 PYN  H282  C28  C30   112.49  3.000
 PYN  H281  C28  C30   110.25  3.000
 PYN  H282  C28  N27   111.53  3.000
 PYN  H281  C28  N27   111.23  3.000
 PYN  C30   C28  N27   104.30  3.000
 PYN  H292  C29  H291  107.38  3.000
 PYN  H292  C29  C30   112.75  3.000
 PYN  H291  C29  C30   110.69  3.000
 PYN  H292  C29  C26   111.68  3.000
 PYN  H291  C29  C26   110.51  3.000
 PYN  C30   C29  C26   103.87  3.000
 PYN  H302  C30  H301  107.01  3.000
 PYN  H302  C30  C29   112.30  3.000
 PYN  H301  C30  C29   110.94  3.000
 PYN  H302  C30  C28   110.86  3.000
 PYN  H301  C30  C28   111.22  3.000
 PYN  C29   C30  C28   104.60  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
 PYN  CONST_01  C11   C12  C1   C       0.00   0.0  0
 PYN  CONST_02  C4    N    C1   C       0.00   0.0  0
 PYN  CONST_03  C4    C3   C2   C       0.00   0.0  0
 PYN  CONST_04  C8    C3   C2   C     180.00   0.0  0
 PYN  CONST_05  C11   C10  C9   C       0.00   0.0  0
 PYN  CONST_06  C3    C2   C    C1      0.00   0.0  0
 PYN  CONST_07  C10   C9   C    C1      0.00   0.0  0
 PYN  CONST_08  C10   C11  C12  C1      0.00   0.0  0
 PYN  CONST_09  C3    C4   N    C1      0.00   0.0  0
 PYN  CONST_10  C5    C4   N    C1    180.00   0.0  0
 PYN  CONST_11  C12   C1   C    C2    180.00   0.0  0
 PYN  CONST_12  N     C1   C    C2      0.00   0.0  0
 PYN  CONST_13  C10   C9   C    C2    180.00   0.0  0
 PYN  CONST_14  C5    C4   C3   C2    180.00   0.0  0
 PYN  CONST_15  N     C4   C3   C2      0.00   0.0  0
 PYN  CONST_16  C7    C8   C3   C2    180.00   0.0  0
 PYN  CONST_17  C9    C    C2   C3    180.00   0.0  0
 PYN  CONST_18  C6    C5   C4   C3      0.00   0.0  0
 PYN  CONST_19  C6    C7   C8   C3      0.00   0.0  0
 PYN  CONST_20  C7    C8   C3   C4      0.00   0.0  0
 PYN  CONST_21  C7    C6   C5   C4      0.00   0.0  0
 PYN  CONST_22  C12   C1   N    C4    180.00   0.0  0
 PYN  CONST_23  C8    C3   C4   C5      0.00   0.0  0
 PYN  CONST_24  C8    C7   C6   C5      0.00   0.0  0
 PYN  CONST_25  N     C4   C5   C6    180.00   0.0  0
 PYN  CONST_26  N     C4   C3   C8    180.00   0.0  0
 PYN  CONST_27  C12   C1   C    C9      0.00   0.0  0
 PYN  CONST_28  N     C1   C    C9    180.00   0.0  0
 PYN  CONST_29  C12   C11  C10  C9      0.00   0.0  0
 PYN  CONST_30  N     C1   C12  C11   180.00   0.0  0
 PYN  CONST_31  N1    C11  C12  C1    180.00   0.0  0
 PYN  CONST_32  N13   C6   C5   C4    180.00   0.0  0
 PYN  CONST_33  N13   C6   C7   C8    180.00   0.0  0
 PYN  CONST_34  N1    C11  C10  C9    180.00   0.0  0
 PYN  CONST_35  H121  C12  C1   C     180.00   0.0  0
 PYN  CONST_36  H101  C10  C9   C     180.00   0.0  0
 PYN  CONST_37  H21   C2   C    C1    180.00   0.0  0
 PYN  CONST_38  H91   C9   C    C1    180.00   0.0  0
 PYN  CONST_39  H81   C8   C3   C2      0.00   0.0  0
 PYN  CONST_40  H51   C5   C4   C3    180.00   0.0  0
 PYN  CONST_41  H71   C7   C8   C3    180.00   0.0  0
 PYN  CONST_42  C14   N13  C6   C5      0.00   0.0  0
 PYN  CONST_43  C14   N13  C6   C7    180.00   0.0  0
 PYN  CONST_44  C17   N1   C11  C10     0.00   0.0  0
 PYN  CONST_45  C17   N1   C11  C12   180.00   0.0  0
 PYN  CONST_46  HN1   N13  C6   C5    180.00   0.0  0
 PYN  CONST_47  HN11  N1   C11  C10   180.00   0.0  0
 PYN  CONST_48  C15   C14  N13  C6    180.00   0.0  0
 PYN  CONST_49  O14   C14  N13  C6      0.00   0.0  0
 PYN  CONST_50  C18   C17  N1   C11   180.00   0.0  0
 PYN  CONST_51  O1    C17  N1   C11     0.00   0.0  0
 PYN  Var_01    C25   C23  N22  C21   -41.54  30.0  1
 PYN  Var_02    C23   C25  C24  C21     3.46  30.0  1
 PYN  Var_03    C25   C24  C21  N22   -28.27  30.0  1
 PYN  Var_04    C24   C25  C23  N22    22.49  30.0  1
 PYN  Var_05    C24   C21  N22  C23    43.90  30.0  1
 PYN  Var_06    C30   C28  N27  C26   -40.29  30.0  1
 PYN  Var_07    C28   C30  C29  C26     5.77  30.0  1
 PYN  Var_08    C30   C29  C26  N27   -29.91  30.0  1
 PYN  Var_09    C29   C30  C28  N27    20.28  30.0  1
 PYN  Var_10    C29   C26  N27  C28    44.19  30.0  1
 PYN  Var_11    C21   N22  C16  C15   174.29  30.0  3
 PYN  Var_12    C26   N27  C19  C18   174.39  30.0  3
 PYN  Var_13    N22   C16  C15  C14  -174.75  30.0  3
 PYN  Var_14    N27   C19  C18  C17  -172.80  30.0  3
 PYN  Var_15    C16   C15  C14  N13   166.61  30.0  3
 PYN  Var_16    C19   C18  C17  N1   -155.89  30.0  3

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
 PYN  plan-1  C6    0.020
 PYN  plan-1  N13   0.020
 PYN  plan-1  C14   0.020
 PYN  plan-1  C15   0.020
 PYN  plan-1  O14   0.020
 PYN  plan-1  HN1   0.020
 PYN  plan-2  C     0.020
 PYN  plan-2  C1    0.020
 PYN  plan-2  C2    0.020
 PYN  plan-2  C3    0.020
 PYN  plan-2  C4    0.020
 PYN  plan-2  C5    0.020
 PYN  plan-2  C6    0.020
 PYN  plan-2  C7    0.020
 PYN  plan-2  C8    0.020
 PYN  plan-2  C9    0.020
 PYN  plan-2  C10   0.020
 PYN  plan-2  C11   0.020
 PYN  plan-2  C12   0.020
 PYN  plan-2  N     0.020
 PYN  plan-2  N13   0.020
 PYN  plan-2  N1    0.020
 PYN  plan-2  H21   0.020
 PYN  plan-2  H51   0.020
 PYN  plan-2  H71   0.020
 PYN  plan-2  H81   0.020
 PYN  plan-2  H91   0.020
 PYN  plan-2  H101  0.020
 PYN  plan-2  H121  0.020
 PYN  plan-3  C11   0.020
 PYN  plan-3  N1    0.020
 PYN  plan-3  C17   0.020
 PYN  plan-3  C18   0.020
 PYN  plan-3  O1    0.020
 PYN  plan-3  HN11  0.020

