# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:31:54 2021
#   Inital geometry file: a 219 line input string
#   Ligand name: N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C
#
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
 IPY  IPY  N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium  ligand  89  47  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IPY
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
 IPY  C     C  CR5   0   0.268  10.9488   -6.5641   7.0155
 IPY  C1    C  CR15  0  -0.493   7.4517   -4.6472  12.1593
 IPY  C2    C  CR15  0  -0.072  10.7031   -7.9202   6.9061
 IPY  C3    C  CH3   0  -0.508   9.5051   -9.6710   8.1556
 IPY  C4    C  CR5   0   0.262   9.7008   -7.2215   8.7632
 IPY  C5    C  C     0   0.497   8.9454   -7.3075  10.0184
 IPY  C6    C  CR5   0   0.266   7.8210   -5.9176  11.6844
 IPY  C8    C  CR15  0  -0.073   7.4110   -6.8387  12.6306
 IPY  C10   C  CR5   0   0.262   6.8277   -4.8293  13.3809
 IPY  C11   C  C     0   0.497   6.2944   -3.8215  14.3047
 IPY  C12   C  CR5   0   0.266   5.6528   -1.4653  14.4179
 IPY  C13   C  CR15  0  -0.487   5.5449   -0.2038  13.8071
 IPY  C14   C  CR15  0  -0.077   5.2732   -1.3090  15.7376
 IPY  C16   C  CR5   0   0.277   5.1021    0.6859  14.7694
 IPY  C18   C  CH2   0  -0.293   6.2984    8.5589  13.3404
 IPY  C19   C  CH2   0  -0.499   4.9736    9.1799  13.7785
 IPY  C20   C  CH2   0  -0.320   4.8340   10.6458  13.4203
 IPY  C21   C  CH3   0  -0.536   5.6876   12.9377  13.5825
 IPY  C22   C  CH3   0  -0.546   5.8965   11.4567  15.5162
 IPY  C23   C  C     0   0.510   4.8564    2.1310  14.6501
 IPY  C25   C  CR5   0   0.349  13.0006   -4.9787   4.3819
 IPY  C26   C  CR15  0  -0.202  13.7271   -3.0213   3.9591
 IPY  C27   C  CR15  0  -0.101  14.1684   -3.8343   2.9475
 IPY  C29   C  CH2   0  -0.280   4.6482    4.0049  13.0868
 IPY  C30   C  CH2   0  -0.585   5.9514    4.7847  13.2589
 IPY  C31   C  C     0   0.561   5.7958    6.2213  12.8108
 IPY  C32   C  CR15  0  -0.488  10.3147   -6.1225   8.1894
 IPY  O1    O  O     0  -0.478   8.7580   -8.3601  10.6141
 IPY  O2    O  O     0  -0.478   6.0758   -4.0499  15.4873
 IPY  O3    O  O     0  -0.496   4.7197    2.8601  15.6269
 IPY  O5    O  O     0  -0.503   5.2122    6.5131  11.7749
 IPY  N     N  NR5   0  -0.471   9.9535   -8.3037   7.9704
 IPY  N1    N  NH1   0  -0.751   8.4799   -6.1214  10.4747
 IPY  N3    N  NR5   0  -0.472   6.8193   -6.1670  13.6511
 IPY  N4    N  NH1   0  -0.752   6.0724   -2.6097  13.7444
 IPY  N5    N  NR5   0  -0.471   4.9492   -0.0055  15.9366
 IPY  N6    N  NH1   0  -0.633   6.3564    7.1427  13.6113
 IPY  N7    N  NT1   1  -0.513   5.8720   11.5356  14.0351
 IPY  N8    N  NH1   0  -0.739  11.6761   -5.7286   6.1749
 IPY  N9    N  NR5   0  -0.437  13.7007   -5.0788   3.2259
 IPY  N10   N  N     0  -0.454  13.0030   -3.7459   4.8422
 IPY  N11   N  NH1   0  -0.660   4.7952    2.6008  13.3896
 IPY  H1    H  HCR5  0   0.272   7.6532   -3.7060  11.6694
 IPY  H2    H  HCR5  0   0.293  10.9973   -8.6328   6.1571
 IPY  H31   H  HCH3  0   0.256   8.4268   -9.7157   8.2835
 IPY  H32A  H  HCH3  0   0.255   9.7701  -10.2339   7.2650
 IPY  H33   H  HCH3  0   0.257   9.9841  -10.1298   9.0163
 IPY  H8    H  HCR5  0   0.293   7.4880   -7.9103  12.6515
 IPY  H91   H  HCH3  0   0.255   5.2150   -6.5604  14.9515
 IPY  H92   H  HCH3  0   0.254   6.3007   -7.9118  14.6226
 IPY  H93   H  HCH3  0   0.256   6.8135   -6.6146  15.7084
 IPY  H13   H  HCR5  0   0.269   5.7935    0.0213  12.7807
 IPY  H14   H  HCR5  0   0.293   5.2034   -2.0186  16.5414
 IPY  H151  H  HCH3  0   0.254   3.5128    0.9598  17.1330
 IPY  H152  H  HCH3  0   0.253   4.4085   -0.3557  17.8952
 IPY  H153  H  HCH3  0   0.255   5.1888    1.2088  17.6400
 IPY  H181  H  HCH2  0   0.258   6.4578    8.7324  12.2748
 IPY  H182  H  HCH2  0   0.250   7.1418    9.0127  13.8640
 IPY  H191  H  HCH2  0   0.287   4.1558    8.6740  13.2629
 IPY  H192  H  HCH2  0   0.263   4.8088    9.0154  14.8447
 IPY  H201  H  HCH2  0   0.303   4.9122   10.7893  12.3430
 IPY  H202  H  HCH2  0   0.307   3.8686   11.0307  13.7465
 IPY  H211  H  HCH3  0   0.296   6.4928   13.5451  13.9840
 IPY  H212  H  HCH3  0   0.295   5.7103   12.9661  12.4975
 IPY  H213  H  HCH3  0   0.290   4.7297   13.3000  13.9452
 IPY  H221  H  HCH3  0   0.300   6.6326   12.1618  15.8894
 IPY  H222  H  HCH3  0   0.293   4.9107   11.7099  15.8971
 IPY  H223  H  HCH3  0   0.293   6.1708   10.4554  15.8318
 IPY  H26   H  HCR5  0   0.260  13.8992   -1.9640   4.0840
 IPY  H27   H  HCR5  0   0.300  14.7636   -3.6326   2.0727
 IPY  H281  H  HCH3  0   0.262  14.5330   -5.9404   1.5440
 IPY  H282  H  HCH3  0   0.264  14.4925   -7.0051   2.9536
 IPY  H283  H  HCH3  0   0.264  13.0064   -6.6745   2.0498
 IPY  H291  H  HCH2  0   0.250   3.8692    4.4360  13.7180
 IPY  H292  H  HCH2  0   0.260   4.3052    4.0795  12.0573
 IPY  H301  H  HCH2  0   0.261   6.2887    4.7240  14.2944
 IPY  H302  H  HCH2  0   0.276   6.7301    4.3263  12.6425
 IPY  H32   H  HCR5  0   0.273  10.3387   -5.1154   8.5781
 IPY  HN1   H  HNH1  0   0.418   8.5923   -5.3037   9.8970
 IPY  HN4   H  HNH1  0   0.418   6.1915   -2.5108  12.7488
 IPY  HN6   H  HNH1  0   0.406   6.7814    6.8460  14.4739
 IPY  HN7   H  HNT1  0   0.469   6.7872   11.2386  13.6943
 IPY  HN8   H  HNH1  0   0.417  11.7335   -4.7528   6.4312
 IPY  H11   H  HNH1  0   0.407   4.8691    1.9645  12.6147
 IPY  C9    C  CH3   0  -0.507   6.2544   -6.8418  14.8047
 IPY  C24   C  C     0   0.496  12.3155   -6.1015   5.0500
 IPY  C15   C  CH3   0  -0.506   4.4897    0.4913  17.2199
 IPY  C28   C  CH3   0  -0.513  13.9421   -6.2494   2.4009
 IPY  O4    O  O     0  -0.469  12.3331   -7.2448   4.6175

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
 IPY  C    C2    aromatic  1.383  0.020  1.383
 IPY  C    C32   aromatic  1.405  0.020  1.405
 IPY  C    N8    single    1.391  0.020  1.391
 IPY  C1   C6    aromatic  1.406  0.020  1.406
 IPY  C1   C10   aromatic  1.384  0.020  1.384
 IPY  C1   H1    single    0.930  0.020  1.080
 IPY  C2   N     aromatic  1.357  0.020  1.357
 IPY  C2   H2    single    0.930  0.020  1.080
 IPY  C3   N     single    1.451  0.020  1.451
 IPY  C3   H31   single    0.970  0.020  1.090
 IPY  C3   H32A  single    0.970  0.020  1.090
 IPY  C3   H33   single    0.970  0.020  1.090
 IPY  C4   C5    single    1.468  0.020  1.468
 IPY  C4   C32   aromatic  1.384  0.020  1.384
 IPY  C4   N     aromatic  1.365  0.020  1.365
 IPY  C5   O1    double    1.224  0.020  1.224
 IPY  C5   N1    single    1.353  0.020  1.353
 IPY  C6   C8    aromatic  1.383  0.020  1.383
 IPY  C6   N1    single    1.393  0.020  1.393
 IPY  C8   N3    aromatic  1.357  0.020  1.357
 IPY  C8   H8    single    0.930  0.020  1.080
 IPY  C9   N3    single    1.451  0.020  1.451
 IPY  C9   H91   single    0.970  0.020  1.090
 IPY  C9   H92   single    0.970  0.020  1.090
 IPY  C9   H93   single    0.970  0.020  1.090
 IPY  C10  C11   single    1.467  0.020  1.467
 IPY  C10  N3    aromatic  1.365  0.020  1.365
 IPY  C11  O2    double    1.224  0.020  1.224
 IPY  C11  N4    single    1.353  0.020  1.353
 IPY  C12  C13   aromatic  1.406  0.020  1.406
 IPY  C12  C14   aromatic  1.382  0.020  1.382
 IPY  C12  N4    single    1.393  0.020  1.393
 IPY  C13  C16   aromatic  1.383  0.020  1.383
 IPY  C13  H13   single    0.930  0.020  1.080
 IPY  C14  N5    aromatic  1.358  0.020  1.358
 IPY  C14  H14   single    0.930  0.020  1.080
 IPY  C15  N5    single    1.451  0.020  1.451
 IPY  C15  H151  single    0.970  0.020  1.090
 IPY  C15  H152  single    0.970  0.020  1.090
 IPY  C15  H153  single    0.970  0.020  1.090
 IPY  C16  C23   single    1.471  0.020  1.471
 IPY  C16  N5    aromatic  1.365  0.020  1.365
 IPY  C18  C19   single    1.527  0.020  1.527
 IPY  C18  N6    single    1.443  0.020  1.443
 IPY  C18  H181  single    0.970  0.020  1.090
 IPY  C18  H182  single    0.970  0.020  1.090
 IPY  C19  C20   single    1.515  0.020  1.515
 IPY  C19  H191  single    0.970  0.020  1.090
 IPY  C19  H192  single    0.970  0.020  1.090
 IPY  C20  N7    single    1.499  0.020  1.499
 IPY  C20  H201  single    0.970  0.020  1.090
 IPY  C20  H202  single    0.970  0.020  1.090
 IPY  C21  N7    single    1.485  0.020  1.485
 IPY  C21  H211  single    0.970  0.020  1.090
 IPY  C21  H212  single    0.970  0.020  1.090
 IPY  C21  H213  single    0.970  0.020  1.090
 IPY  C22  N7    single    1.483  0.020  1.483
 IPY  C22  H221  single    0.970  0.020  1.090
 IPY  C22  H222  single    0.970  0.020  1.090
 IPY  C22  H223  single    0.970  0.020  1.090
 IPY  C23  O3    double    1.227  0.020  1.227
 IPY  C23  N11   single    1.347  0.020  1.347
 IPY  C24  C25   single    1.475  0.020  1.475
 IPY  C24  O4    double    1.223  0.020  1.223
 IPY  C24  N8    single    1.347  0.020  1.347
 IPY  C25  N9    aromatic  1.355  0.020  1.355
 IPY  C25  N10   aromatic  1.316  0.020  1.316
 IPY  C26  C27   aromatic  1.371  0.020  1.371
 IPY  C26  N10   aromatic  1.352  0.020  1.352
 IPY  C26  H26   single    0.930  0.020  1.080
 IPY  C27  N9    aromatic  1.358  0.020  1.358
 IPY  C27  H27   single    0.930  0.020  1.080
 IPY  C28  N9    single    1.452  0.020  1.452
 IPY  C28  H281  single    0.970  0.020  1.090
 IPY  C28  H282  single    0.970  0.020  1.090
 IPY  C28  H283  single    0.970  0.020  1.090
 IPY  C29  C30   single    1.528  0.020  1.528
 IPY  C29  N11   single    1.444  0.020  1.444
 IPY  C29  H291  single    0.970  0.020  1.090
 IPY  C29  H292  single    0.970  0.020  1.090
 IPY  C30  C31   single    1.513  0.020  1.513
 IPY  C30  H301  single    0.970  0.020  1.090
 IPY  C30  H302  single    0.970  0.020  1.090
 IPY  C31  O5    double    1.224  0.020  1.224
 IPY  C31  N6    single    1.343  0.020  1.343
 IPY  C32  H32   single    0.930  0.020  1.080
 IPY  N1   HN1   single    0.860  0.020  1.020
 IPY  N4   HN4   single    0.860  0.020  1.020
 IPY  N6   HN6   single    0.860  0.020  1.020
 IPY  N7   HN7   single    0.890  0.020  1.040
 IPY  N8   HN8   single    0.860  0.020  1.020
 IPY  N11  H11   single    0.860  0.020  1.020

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
 IPY  N8    C    C32   123.52  3.000
 IPY  N8    C    C2    129.38  3.000
 IPY  C32   C    C2    107.10  3.000
 IPY  H1    C1   C10   126.82  3.000
 IPY  H1    C1   C6    125.83  3.000
 IPY  C10   C1   C6    107.33  3.000
 IPY  H2    C2   N     120.68  3.000
 IPY  H2    C2   C     131.05  3.000
 IPY  N     C2   C     108.26  3.000
 IPY  H33   C3   H32A  108.85  3.000
 IPY  H33   C3   H31   109.07  3.000
 IPY  H32A  C3   H31   108.49  3.000
 IPY  H33   C3   N     111.27  3.000
 IPY  H32A  C3   N     107.95  3.000
 IPY  H31   C3   N     111.13  3.000
 IPY  N     C4   C32   107.86  3.000
 IPY  N     C4   C5    123.07  3.000
 IPY  C32   C4   C5    129.03  3.000
 IPY  N1    C5   O1    122.48  3.000
 IPY  N1    C5   C4    114.46  3.000
 IPY  O1    C5   C4    123.06  3.000
 IPY  N1    C6   C8    129.59  3.000
 IPY  N1    C6   C1    123.37  3.000
 IPY  C8    C6   C1    107.04  3.000
 IPY  H8    C8   N3    120.66  3.000
 IPY  H8    C8   C6    131.03  3.000
 IPY  N3    C8   C6    108.31  3.000
 IPY  N3    C10  C11   123.11  3.000
 IPY  N3    C10  C1    107.85  3.000
 IPY  C11   C10  C1    129.00  3.000
 IPY  N4    C11  O2    122.53  3.000
 IPY  N4    C11  C10   114.45  3.000
 IPY  O2    C11  C10   123.02  3.000
 IPY  N4    C12  C14   129.61  3.000
 IPY  N4    C12  C13   123.40  3.000
 IPY  C14   C12  C13   106.99  3.000
 IPY  H13   C13  C16   126.93  3.000
 IPY  H13   C13  C12   125.62  3.000
 IPY  C16   C13  C12   107.43  3.000
 IPY  H14   C14  N5    120.59  3.000
 IPY  H14   C14  C12   131.10  3.000
 IPY  N5    C14  C12   108.30  3.000
 IPY  N5    C16  C23   123.25  3.000
 IPY  N5    C16  C13   107.75  3.000
 IPY  C23   C16  C13   128.98  3.000
 IPY  H182  C18  H181  106.83  3.000
 IPY  H182  C18  N6    106.67  3.000
 IPY  H181  C18  N6    109.48  3.000
 IPY  H182  C18  C19   111.32  3.000
 IPY  H181  C18  C19   110.00  3.000
 IPY  N6    C18  C19   112.33  3.000
 IPY  H192  C19  H191  106.18  3.000
 IPY  H192  C19  C20   111.27  3.000
 IPY  H191  C19  C20   105.53  3.000
 IPY  H192  C19  C18   110.49  3.000
 IPY  H191  C19  C18   109.03  3.000
 IPY  C20   C19  C18   113.91  3.000
 IPY  H202  C20  H201  108.25  3.000
 IPY  H202  C20  N7    106.32  3.000
 IPY  H201  C20  N7    106.12  3.000
 IPY  H202  C20  C19   110.65  3.000
 IPY  H201  C20  C19   110.76  3.000
 IPY  N7    C20  C19   114.42  3.000
 IPY  H213  C21  H212  110.09  3.000
 IPY  H213  C21  H211  110.11  3.000
 IPY  H212  C21  H211  109.85  3.000
 IPY  H213  C21  N7    108.82  3.000
 IPY  H212  C21  N7    109.07  3.000
 IPY  H211  C21  N7    108.87  3.000
 IPY  H223  C22  H222  110.03  3.000
 IPY  H223  C22  H221  109.14  3.000
 IPY  H222  C22  H221  110.08  3.000
 IPY  H223  C22  N7    110.10  3.000
 IPY  H222  C22  N7    108.82  3.000
 IPY  H221  C22  N7    108.66  3.000
 IPY  N11   C23  O3    122.21  3.000
 IPY  N11   C23  C16   115.24  3.000
 IPY  O3    C23  C16   122.56  3.000
 IPY  N10   C25  N9    111.50  3.000
 IPY  N10   C25  C24   123.74  3.000
 IPY  N9    C25  C24   124.75  3.000
 IPY  H26   C26  N10   122.35  3.000
 IPY  H26   C26  C27   127.99  3.000
 IPY  N10   C26  C27   109.66  3.000
 IPY  H27   C27  N9    121.89  3.000
 IPY  H27   C27  C26   131.77  3.000
 IPY  N9    C27  C26   106.34  3.000
 IPY  H292  C29  H291  107.17  3.000
 IPY  H292  C29  N11   107.30  3.000
 IPY  H291  C29  N11   109.60  3.000
 IPY  H292  C29  C30   109.91  3.000
 IPY  H291  C29  C30   110.00  3.000
 IPY  N11   C29  C30   112.69  3.000
 IPY  H302  C30  H301  106.95  3.000
 IPY  H302  C30  C31   107.71  3.000
 IPY  H301  C30  C31   111.46  3.000
 IPY  H302  C30  C29   109.25  3.000
 IPY  H301  C30  C29   110.00  3.000
 IPY  C31   C30  C29   111.31  3.000
 IPY  N6    C31  O5    122.66  3.000
 IPY  N6    C31  C30   115.59  3.000
 IPY  O5    C31  C30   121.74  3.000
 IPY  H32   C32  C4    126.98  3.000
 IPY  H32   C32  C     125.71  3.000
 IPY  C4    C32  C     107.28  3.000
 IPY  C4    N    C3    128.01  3.000
 IPY  C4    N    C2    109.49  3.000
 IPY  C3    N    C2    122.49  3.000
 IPY  HN1   N1   C6    115.61  3.000
 IPY  HN1   N1   C5    118.66  3.000
 IPY  C6    N1   C5    125.72  3.000
 IPY  C10   N3   C9    128.00  3.000
 IPY  C10   N3   C8    109.48  3.000
 IPY  C9    N3   C8    122.50  3.000
 IPY  HN4   N4   C12   115.65  3.000
 IPY  HN4   N4   C11   118.53  3.000
 IPY  C12   N4   C11   125.80  3.000
 IPY  C16   N5   C15   128.19  3.000
 IPY  C16   N5   C14   109.52  3.000
 IPY  C15   N5   C14   122.28  3.000
 IPY  HN6   N6   C31   119.00  3.000
 IPY  HN6   N6   C18   117.85  3.000
 IPY  C31   N6   C18   123.00  3.000
 IPY  HN7   N7   C22   107.64  3.000
 IPY  HN7   N7   C21   106.52  3.000
 IPY  C22   N7   C21   110.90  3.000
 IPY  HN7   N7   C20   108.13  3.000
 IPY  C22   N7   C20   112.91  3.000
 IPY  C21   N7   C20   110.46  3.000
 IPY  HN8   N8   C24   116.89  3.000
 IPY  HN8   N8   C     117.17  3.000
 IPY  C24   N8   C     125.95  3.000
 IPY  C28   N9   C27   124.39  3.000
 IPY  C28   N9   C25   129.05  3.000
 IPY  C27   N9   C25   106.56  3.000
 IPY  C26   N10  C25   105.93  3.000
 IPY  H11   N11  C29   117.47  3.000
 IPY  H11   N11  C23   119.82  3.000
 IPY  C29   N11  C23   122.70  3.000
 IPY  H93   C9   H92   108.87  3.000
 IPY  H93   C9   H91   109.00  3.000
 IPY  H92   C9   H91   108.57  3.000
 IPY  H93   C9   N3    111.33  3.000
 IPY  H92   C9   N3    107.95  3.000
 IPY  H91   C9   N3    111.06  3.000
 IPY  N8    C24  O4    124.15  3.000
 IPY  N8    C24  C25   112.84  3.000
 IPY  O4    C24  C25   123.02  3.000
 IPY  H153  C15  H152  108.83  3.000
 IPY  H153  C15  H151  108.95  3.000
 IPY  H152  C15  H151  108.57  3.000
 IPY  H153  C15  N5    111.38  3.000
 IPY  H152  C15  N5    107.85  3.000
 IPY  H151  C15  N5    111.19  3.000
 IPY  H283  C28  H282  109.20  3.000
 IPY  H283  C28  H281  108.97  3.000
 IPY  H282  C28  H281  108.90  3.000
 IPY  H283  C28  N9    110.85  3.000
 IPY  H282  C28  N9    110.85  3.000
 IPY  H281  C28  N9    108.02  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
 IPY  CONST_01  C4    N    C2   C       0.00   0.0  0
 IPY  CONST_02  N     C4   C32  C       0.00   0.0  0
 IPY  CONST_03  N3    C8   C6   C1      0.00   0.0  0
 IPY  CONST_04  C8    N3   C10  C1      0.00   0.0  0
 IPY  CONST_05  C4    C32  C    C2      0.00   0.0  0
 IPY  CONST_06  C32   C4   N    C2      0.00   0.0  0
 IPY  CONST_07  N3    C10  C1   C6      0.00   0.0  0
 IPY  CONST_08  C10   N3   C8   C6      0.00   0.0  0
 IPY  CONST_09  C10   C1   C6   C8      0.00   0.0  0
 IPY  CONST_10  N5    C16  C13  C12     0.00   0.0  0
 IPY  CONST_11  C16   N5   C14  C12     0.00   0.0  0
 IPY  CONST_12  N5    C14  C12  C13     0.00   0.0  0
 IPY  CONST_13  C14   N5   C16  C13     0.00   0.0  0
 IPY  CONST_14  C16   C13  C12  C14     0.00   0.0  0
 IPY  CONST_15  C26   C27  N9   C25     0.00   0.0  0
 IPY  CONST_16  C27   C26  N10  C25     0.00   0.0  0
 IPY  CONST_17  N9    C25  N10  C26     0.00   0.0  0
 IPY  CONST_18  N10   C25  N9   C27     0.00   0.0  0
 IPY  CONST_19  N     C2   C    C32     0.00   0.0  0
 IPY  CONST_20  N10   C26  C27  N9      0.00   0.0  0
 IPY  CONST_21  C3    N    C2   C     180.00   0.0  0
 IPY  CONST_22  C5    C4   C32  C     180.00   0.0  0
 IPY  CONST_23  C9    N3   C10  C1    180.00   0.0  0
 IPY  CONST_24  C5    C4   N    C2    180.00   0.0  0
 IPY  CONST_25  C32   C4   N    C3    180.00   0.0  0
 IPY  CONST_26  N8    C    C32  C4    180.00   0.0  0
 IPY  CONST_27  C11   C10  C1   C6    180.00   0.0  0
 IPY  CONST_28  C9    N3   C8   C6    180.00   0.0  0
 IPY  CONST_29  C11   C10  N3   C8    180.00   0.0  0
 IPY  CONST_30  N1    C6   C1   C10   180.00   0.0  0
 IPY  CONST_31  C23   C16  C13  C12   180.00   0.0  0
 IPY  CONST_32  C15   N5   C14  C12   180.00   0.0  0
 IPY  CONST_33  C15   N5   C16  C13   180.00   0.0  0
 IPY  CONST_34  C23   C16  N5   C14   180.00   0.0  0
 IPY  CONST_35  N4    C12  C13  C16   180.00   0.0  0
 IPY  CONST_36  C27   N9   C25  C24   180.00   0.0  0
 IPY  CONST_37  C26   N10  C25  C24   180.00   0.0  0
 IPY  CONST_38  C28   N9   C27  C26   180.00   0.0  0
 IPY  CONST_39  N10   C25  N9   C28   180.00   0.0  0
 IPY  CONST_40  N8    C    C2   N     180.00   0.0  0
 IPY  CONST_41  N3    C8   C6   N1    180.00   0.0  0
 IPY  CONST_42  N5    C14  C12  N4    180.00   0.0  0
 IPY  CONST_43  H8    C8   C6   C1    180.00   0.0  0
 IPY  CONST_44  H32   C32  C    C2    180.00   0.0  0
 IPY  CONST_45  H2    C2   N    C4    180.00   0.0  0
 IPY  CONST_46  H1    C1   C6   C8    180.00   0.0  0
 IPY  CONST_47  H14   C14  C12  C13   180.00   0.0  0
 IPY  CONST_48  H13   C13  C12  C14   180.00   0.0  0
 IPY  CONST_49  H27   C27  N9   C25   180.00   0.0  0
 IPY  CONST_50  H26   C26  N10  C25   180.00   0.0  0
 IPY  CONST_51  C25   C24  N8   C     180.00   0.0  0
 IPY  CONST_52  C6    N1   C5   C4    180.00   0.0  0
 IPY  CONST_53  C12   N4   C11  C10   180.00   0.0  0
 IPY  CONST_54  C5    N1   C6   C1    180.00   0.0  0
 IPY  CONST_55  C24   N8   C    C2      0.00   0.0  0
 IPY  CONST_56  C8    C6   N1   C5      0.00   0.0  0
 IPY  CONST_57  C13   C12  N4   C11   180.00   0.0  0
 IPY  CONST_58  C14   C12  N4   C11     0.00   0.0  0
 IPY  CONST_59  C32   C    N8   C24   180.00   0.0  0
 IPY  CONST_60  HN1   N1   C6   C1      0.00   0.0  0
 IPY  CONST_61  HN8   N8   C    C2    180.00   0.0  0
 IPY  CONST_62  HN4   N4   C12  C13     0.00   0.0  0
 IPY  CONST_63  O4    C24  N8   C       0.00   0.0  0
 IPY  CONST_64  O1    C5   N1   C6      0.00   0.0  0
 IPY  CONST_65  O2    C11  N4   C12     0.00   0.0  0
 IPY  CONST_66  C29   N11  C23  C16   180.00   0.0  0
 IPY  CONST_67  H11   N11  C23  C16     0.00   0.0  0
 IPY  CONST_68  C30   C31  N6   C18   180.00   0.0  0
 IPY  CONST_69  O5    C31  N6   C18     0.00   0.0  0
 IPY  CONST_70  O3    C23  N11  C29     0.00   0.0  0
 IPY  CONST_71  HN6   N6   C31  C30     0.00   0.0  0
 IPY  Var_01    O2    C11  C10  C1   -160.70  30.0  2
 IPY  Var_02    O3    C23  C16  C13  -165.19  30.0  2
 IPY  Var_03    O1    C5   C4   C32  -159.42  30.0  2
 IPY  Var_04    N9    C25  C24  O4      0.85  30.0  2
 IPY  Var_05    H31   C3   N    C2   -125.63  30.0  2
 IPY  Var_06    H91   C9   N3   C8   -125.18  30.0  2
 IPY  Var_07    H151  C15  N5   C14  -122.49  30.0  2
 IPY  Var_08    H281  C28  N9   C25   179.17  30.0  2
 IPY  Var_09    N7    C20  C19  C18   -60.55  30.0  3
 IPY  Var_10    C31   N6   C18  C19    81.17  30.0  3
 IPY  Var_11    C21   N7   C20  C19   177.63  30.0  3
 IPY  Var_12    N6    C18  C19  C20  -175.82  30.0  2
 IPY  Var_13    C30   C29  N11  C23    77.01  30.0  1
 IPY  Var_14    O5    C31  C30  C29   -43.86  30.0  3
 IPY  Var_15    N11   C29  C30  C31   174.67  30.0  1
 IPY  Var_16    H211  C21  N7   C20  -175.94  30.0  3
 IPY  Var_17    H221  C22  N7   C20  -177.11  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
 IPY  plan-1  C    0.020
 IPY  plan-1  C2   0.020
 IPY  plan-1  C3   0.020
 IPY  plan-1  C4   0.020
 IPY  plan-1  C5   0.020
 IPY  plan-1  C32  0.020
 IPY  plan-1  N    0.020
 IPY  plan-1  N8   0.020
 IPY  plan-1  H2   0.020
 IPY  plan-1  H32  0.020
 IPY  plan-2  C1   0.020
 IPY  plan-2  C6   0.020
 IPY  plan-2  C8   0.020
 IPY  plan-2  C10  0.020
 IPY  plan-2  C11  0.020
 IPY  plan-2  N1   0.020
 IPY  plan-2  N3   0.020
 IPY  plan-2  H1   0.020
 IPY  plan-2  H8   0.020
 IPY  plan-2  C9   0.020
 IPY  plan-3  C12  0.020
 IPY  plan-3  C13  0.020
 IPY  plan-3  C14  0.020
 IPY  plan-3  C16  0.020
 IPY  plan-3  C23  0.020
 IPY  plan-3  N4   0.020
 IPY  plan-3  N5   0.020
 IPY  plan-3  H13  0.020
 IPY  plan-3  H14  0.020
 IPY  plan-3  C15  0.020
 IPY  plan-4  C25  0.020
 IPY  plan-4  C26  0.020
 IPY  plan-4  C27  0.020
 IPY  plan-4  N9   0.020
 IPY  plan-4  N10  0.020
 IPY  plan-4  H26  0.020
 IPY  plan-4  H27  0.020
 IPY  plan-4  C24  0.020
 IPY  plan-4  C28  0.020
 IPY  plan-5  C4   0.020
 IPY  plan-5  C5   0.020
 IPY  plan-5  C6   0.020
 IPY  plan-5  O1   0.020
 IPY  plan-5  N1   0.020
 IPY  plan-5  HN1  0.020
 IPY  plan-6  C10  0.020
 IPY  plan-6  C11  0.020
 IPY  plan-6  C12  0.020
 IPY  plan-6  O2   0.020
 IPY  plan-6  N4   0.020
 IPY  plan-6  HN4  0.020
 IPY  plan-7  C16  0.020
 IPY  plan-7  C23  0.020
 IPY  plan-7  C29  0.020
 IPY  plan-7  O3   0.020
 IPY  plan-7  N11  0.020
 IPY  plan-7  H11  0.020
 IPY  plan-8  C18  0.020
 IPY  plan-8  C30  0.020
 IPY  plan-8  C31  0.020
 IPY  plan-8  O5   0.020
 IPY  plan-8  N6   0.020
 IPY  plan-8  HN6  0.020
 IPY  plan-9  C    0.020
 IPY  plan-9  C25  0.020
 IPY  plan-9  N8   0.020
 IPY  plan-9  HN8  0.020
 IPY  plan-9  C24  0.020
 IPY  plan-9  O4   0.020

