# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 10:18:19 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1[C@@H](C)C(=O)N\C1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(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
 PEB  PEB  '3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  81  43  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PEB
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
 PEB  CHC   C  CH2    0  -0.556  -0.5279   1.1203  -2.7732
 PEB  NC    N  NR15   0  -0.720  -0.6296   0.6243  -0.3546
 PEB  C1C   C  CR5    0   0.335  -1.5067   0.5740   0.6957
 PEB  C2C   C  CR5    0   0.048  -2.7564   0.9633   0.2040
 PEB  C3C   C  CR5    0  -0.081  -2.5915   1.2462  -1.1701
 PEB  C4C   C  CR5    0   0.348  -1.2535   1.0284  -1.4781
 PEB  CMC   C  CH3    0  -0.752  -3.6576   1.6795  -2.1214
 PEB  CAC   C  CH2    0  -0.531  -4.0415   1.0096   0.9620
 PEB  CBC   C  CH2    0  -0.578  -4.8751  -0.2508   0.7427
 PEB  CGC   C  C      0   0.413  -6.2510  -0.2652   1.4322
 PEB  O1C   O  O      0  -0.604  -6.5687   0.7246   2.1192
 PEB  O2C   O  OC    -1  -0.631  -6.9407  -1.2892   1.2424
 PEB  ND    N  NR15   0  -0.659  -1.6679  -0.8481  -3.7374
 PEB  C1D   C  CR15   0  -0.080  -0.3931  -0.2535  -3.4554
 PEB  C2D   C  CR5    0   0.089   0.2288  -0.1696  -4.8184
 PEB  C3D   C  CR5    0  -0.096  -0.6245  -0.6466  -5.7447
 PEB  C4D   C  CR5    0   0.521  -1.8635  -1.0989  -5.0504
 PEB  CMD   C  CH3    0  -0.737   1.5959   0.3797  -4.9925
 PEB  CAD   C  C1     0  -0.254  -0.3922  -0.7215  -7.1771
 PEB  CBD   C  C2     0  -0.537  -1.2142  -1.2213  -8.1019
 PEB  OD    O  O      0  -0.480  -2.8611  -1.6028  -5.5402
 PEB  NA    N  NR15   0  -0.717   3.2466   0.6374  -0.2311
 PEB  C1A   C  CR5    0   0.558   3.8525   1.0895  -1.3627
 PEB  C2A   C  CR15   0  -0.410   5.2677   0.5511  -1.3722
 PEB  C3A   C  CR15   0  -0.329   5.3823  -0.2871  -0.0832
 PEB  C4A   C  CR5    0   0.477   4.0263  -0.1563   0.5674
 PEB  CAA   C  CH2    0  -0.424   6.5242   0.1405   0.8392
 PEB  NB    N  N      0  -0.631   1.2562  -0.0975   1.5567
 PEB  C1B   C  CR5    0   0.305   2.2696  -0.5833   2.2467
 PEB  C2B   C  CR5    0  -0.040   1.8694  -0.9793   3.5875
 PEB  C3B   C  CR5    0   0.086   0.5403  -0.6954   3.6849
 PEB  C4B   C  CR5    0   0.289   0.1525  -0.1587   2.3917
 PEB  CHB   C  C1     0  -0.473  -1.1123   0.1723   1.9960
 PEB  CGB   C  C      0   0.411  -1.3662   0.3805   6.9131
 PEB  O1B   O  O      0  -0.605  -2.0483  -0.6495   7.0771
 PEB  O2B   O  OC    -1  -0.630  -1.3283   1.3717   7.6718
 PEB  HHC1  H  HCH2   0   0.274  -1.0521   1.7986  -3.4488
 PEB  HHC2  H  HCH2   0   0.271   0.4717   1.5341  -2.6122
 PEB  HNC   H  HNR5   0   0.402   0.3334   0.3410  -0.2387
 PEB  HMC1  H  HCH3   0   0.237  -4.1932   0.8313  -2.5532
 PEB  HMC2  H  HCH3   0   0.241  -4.4003   2.3067  -1.6270
 PEB  HMC3  H  HCH3   0   0.241  -3.2508   2.2550  -2.9535
 PEB  HAC1  H  HCH2   0   0.229  -3.8530   1.1447   2.0286
 PEB  HAC2  H  HCH2   0   0.230  -4.6181   1.8837   0.6496
 PEB  HBC1  H  HCH2   0   0.230  -5.0248  -0.4118  -0.3305
 PEB  HBC2  H  HCH2   0   0.228  -4.3087  -1.1236   1.0854
 PEB  HND   H  HNR5   0   0.400  -2.3390  -1.0874  -3.0250
 PEB  H1D1  H  HCR5   0   0.281   0.2103  -0.9105  -2.8159
 PEB  HMD1  H  HCH3   0   0.259   1.9459   0.3031  -6.0192
 PEB  HMD2  H  HCH3   0   0.263   1.6369   1.4315  -4.7029
 PEB  HMD3  H  HCH3   0   0.256   2.3070  -0.1446  -4.3517
 PEB  HAD1  H  H      0   0.247   0.5584  -0.3185  -7.5105
 PEB  HBD1  H  H      0   0.241  -0.9217  -1.2165  -9.1433
 PEB  HBD2  H  H      0   0.253  -2.1796  -1.6415  -7.8634
 PEB  HNA   H  HNR5   0   0.415   2.3042   0.8717   0.0590
 PEB  H2A1  H  HCR5   0   0.292   5.9363   1.4178  -1.3267
 PEB  H3A1  H  HCR5   0   0.280   5.5348  -1.3410  -0.3414
 PEB  HBA1  H  HCH3   0   0.239   8.6836   0.2421   0.8927
 PEB  HBA2  H  HCH3   0   0.224   8.0596  -1.0669  -0.1073
 PEB  HBA3  H  HCH3   0   0.227   8.0086   0.5962  -0.6898
 PEB  HAA1  H  HCH2   0   0.239   6.4810  -0.4540   1.7547
 PEB  HAA2  H  HCH2   0   0.232   6.3782   1.1825   1.1373
 PEB  HHB1  H  H      0   0.258  -1.9043   0.1034   2.7327
 PEB  HAB1  H  HCH2   0   0.229  -1.3408  -1.1929   4.5648
 PEB  HAB2  H  HCH2   0   0.233   0.0449  -1.6146   5.5321
 PEB  HBB1  H  HCH2   0   0.224   0.4967   0.8399   5.9238
 PEB  HBB2  H  HCH2   0   0.227  -0.9173   1.2376   4.9940
 PEB  CMB   C  CH3    0  -0.771   2.7830  -1.5580   4.6126
 PEB  CHA   C  C1     0  -0.514   3.6077  -0.7043   1.7266
 PEB  CMA   C  CH3    0  -0.662   5.5586  -0.2199  -2.6542
 PEB  CBA   C  CH3    0  -0.672   7.8921  -0.0317   0.1949
 PEB  HMA1  H  HCH3   0   0.243   5.4688   0.4244  -3.5282
 PEB  HMA2  H  HCH3   0   0.248   6.5732  -0.6175  -2.6325
 PEB  HMA3  H  HCH3   0   0.239   4.8718  -1.0586  -2.7734
 PEB  HHA1  H  H      0   0.266   4.3234  -1.2775   2.3016
 PEB  HMB1  H  HCH3   0   0.248   3.2626  -2.4727   4.2565
 PEB  HMB2  H  HCH3   0   0.247   3.5830  -0.8643   4.8811
 PEB  HMB3  H  HCH3   0   0.249   2.2459  -1.8056   5.5276
 PEB  CAB   C  CH2    0  -0.537  -0.3530  -0.8424   4.8708
 PEB  OA    O  O      0  -0.442   3.3228   1.7891  -2.1992
 PEB  CBB   C  CH2    0  -0.569  -0.4938   0.4662   5.6473

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
 PEB  CHC  C4C   single    1.487  0.020  1.487
 PEB  CHC  C1D   single    1.540  0.020  1.540
 PEB  CHC  HHC1  single    0.970  0.020  1.090
 PEB  CHC  HHC2  single    0.970  0.020  1.090
 PEB  NC   C1C   aromatic  1.369  0.020  1.369
 PEB  NC   C4C   aromatic  1.347  0.020  1.347
 PEB  NC   HNC   single    0.860  0.020  1.020
 PEB  C1C  C2C   aromatic  1.398  0.020  1.398
 PEB  C1C  CHB   single    1.417  0.020  1.417
 PEB  C2C  C3C   aromatic  1.413  0.020  1.413
 PEB  C2C  CAC   single    1.493  0.020  1.493
 PEB  C3C  C4C   aromatic  1.390  0.020  1.390
 PEB  C3C  CMC   single    1.493  0.020  1.493
 PEB  CMC  HMC1  single    0.970  0.020  1.090
 PEB  CMC  HMC2  single    0.970  0.020  1.090
 PEB  CMC  HMC3  single    0.970  0.020  1.090
 PEB  CAC  CBC   single    1.527  0.020  1.527
 PEB  CAC  HAC1  single    0.970  0.020  1.090
 PEB  CAC  HAC2  single    0.970  0.020  1.090
 PEB  CBC  CGC   single    1.539  0.020  1.539
 PEB  CBC  HBC1  single    0.970  0.020  1.090
 PEB  CBC  HBC2  single    0.970  0.020  1.090
 PEB  CGC  O1C   deloc     1.246  0.020  1.246
 PEB  CGC  O2C   deloc     1.249  0.020  1.249
 PEB  ND   C1D   single    1.435  0.020  1.435
 PEB  ND   C4D   single    1.351  0.020  1.351
 PEB  ND   HND   single    0.860  0.020  1.020
 PEB  C1D  C2D   single    1.501  0.020  1.501
 PEB  C1D  H1D1  single    0.970  0.020  1.090
 PEB  C2D  C3D   double    1.347  0.020  1.347
 PEB  C2D  CMD   single    1.484  0.020  1.484
 PEB  C3D  C4D   single    1.491  0.020  1.491
 PEB  C3D  CAD   single    1.453  0.020  1.453
 PEB  C4D  OD    double    1.220  0.020  1.220
 PEB  CMD  HMD1  single    0.970  0.020  1.090
 PEB  CMD  HMD2  single    0.970  0.020  1.090
 PEB  CMD  HMD3  single    0.970  0.020  1.090
 PEB  CAD  CBD   double    1.334  0.020  1.334
 PEB  CAD  HAD1  single    0.930  0.020  1.080
 PEB  CBD  HBD1  single    0.930  0.020  1.080
 PEB  CBD  HBD2  single    0.930  0.020  1.080
 PEB  NA   C1A   single    1.361  0.020  1.361
 PEB  NA   C4A   single    1.369  0.020  1.369
 PEB  NA   HNA   single    0.860  0.020  1.020
 PEB  C1A  C2A   single    1.514  0.020  1.514
 PEB  C1A  OA    double    1.212  0.020  1.212
 PEB  C2A  C3A   single    1.542  0.020  1.542
 PEB  C2A  CMA   single    1.524  0.020  1.524
 PEB  C2A  H2A1  single    0.970  0.020  1.090
 PEB  C3A  C4A   single    1.510  0.020  1.510
 PEB  C3A  CAA   single    1.529  0.020  1.529
 PEB  C3A  H3A1  single    0.970  0.020  1.090
 PEB  C4A  CHA   double    1.349  0.020  1.349
 PEB  CMA  HMA1  single    0.970  0.020  1.090
 PEB  CMA  HMA2  single    0.970  0.020  1.090
 PEB  CMA  HMA3  single    0.970  0.020  1.090
 PEB  CBA  CAA   single    1.522  0.020  1.522
 PEB  CBA  HBA1  single    0.970  0.020  1.090
 PEB  CBA  HBA2  single    0.970  0.020  1.090
 PEB  CBA  HBA3  single    0.970  0.020  1.090
 PEB  CHA  C1B   single    1.441  0.020  1.441
 PEB  CHA  HHA1  single    0.930  0.020  1.080
 PEB  CAA  HAA1  single    0.970  0.020  1.090
 PEB  CAA  HAA2  single    0.970  0.020  1.090
 PEB  NB   C1B   double    1.319  0.020  1.319
 PEB  NB   C4B   single    1.385  0.020  1.385
 PEB  C1B  C2B   single    1.454  0.020  1.454
 PEB  C2B  C3B   double    1.363  0.020  1.363
 PEB  C2B  CMB   single    1.490  0.020  1.490
 PEB  C3B  C4B   single    1.453  0.020  1.453
 PEB  C3B  CAB   single    1.492  0.020  1.492
 PEB  C4B  CHB   double    1.366  0.020  1.366
 PEB  CHB  HHB1  single    0.930  0.020  1.080
 PEB  CMB  HMB1  single    0.970  0.020  1.090
 PEB  CMB  HMB2  single    0.970  0.020  1.090
 PEB  CMB  HMB3  single    0.970  0.020  1.090
 PEB  CAB  CBB   single    1.528  0.020  1.528
 PEB  CAB  HAB1  single    0.970  0.020  1.090
 PEB  CAB  HAB2  single    0.970  0.020  1.090
 PEB  CBB  CGB   single    1.540  0.020  1.540
 PEB  CBB  HBB1  single    0.970  0.020  1.090
 PEB  CBB  HBB2  single    0.970  0.020  1.090
 PEB  CGB  O1B   deloc     1.246  0.020  1.246
 PEB  CGB  O2B   deloc     1.249  0.020  1.249

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
 PEB  HHC2  CHC  HHC1  107.15  3.000
 PEB  HHC2  CHC  C1D   108.82  3.000
 PEB  HHC1  CHC  C1D   108.80  3.000
 PEB  HHC2  CHC  C4C   109.94  3.000
 PEB  HHC1  CHC  C4C   110.07  3.000
 PEB  C1D   CHC  C4C   111.92  3.000
 PEB  HNC   NC   C4C   128.40  3.000
 PEB  HNC   NC   C1C   120.80  3.000
 PEB  C4C   NC   C1C   110.74  3.000
 PEB  CHB   C1C  C2C   130.58  3.000
 PEB  CHB   C1C  NC    122.41  3.000
 PEB  C2C   C1C  NC    107.01  3.000
 PEB  CAC   C2C  C3C   126.03  3.000
 PEB  CAC   C2C  C1C   126.84  3.000
 PEB  C3C   C2C  C1C   107.07  3.000
 PEB  CMC   C3C  C4C   126.27  3.000
 PEB  CMC   C3C  C2C   126.48  3.000
 PEB  C4C   C3C  C2C   107.24  3.000
 PEB  C3C   C4C  NC    107.94  3.000
 PEB  C3C   C4C  CHC   130.75  3.000
 PEB  NC    C4C  CHC   121.25  3.000
 PEB  HMC3  CMC  HMC2  107.24  3.000
 PEB  HMC3  CMC  HMC1  106.93  3.000
 PEB  HMC2  CMC  HMC1  106.96  3.000
 PEB  HMC3  CMC  C3C   111.90  3.000
 PEB  HMC2  CMC  C3C   111.37  3.000
 PEB  HMC1  CMC  C3C   112.13  3.000
 PEB  HAC2  CAC  HAC1  105.75  3.000
 PEB  HAC2  CAC  CBC   109.34  3.000
 PEB  HAC1  CAC  CBC   109.68  3.000
 PEB  HAC2  CAC  C2C   109.51  3.000
 PEB  HAC1  CAC  C2C   110.57  3.000
 PEB  CBC   CAC  C2C   111.81  3.000
 PEB  HBC2  CBC  HBC1  105.07  3.000
 PEB  HBC2  CBC  CGC   108.34  3.000
 PEB  HBC1  CBC  CGC   108.38  3.000
 PEB  HBC2  CBC  CAC   109.30  3.000
 PEB  HBC1  CBC  CAC   109.67  3.000
 PEB  CGC   CBC  CAC   115.56  3.000
 PEB  O2C   CGC  O1C   126.46  3.000
 PEB  O2C   CGC  CBC   115.67  3.000
 PEB  O1C   CGC  CBC   117.87  3.000
 PEB  HND   ND   C4D   123.14  3.000
 PEB  HND   ND   C1D   123.46  3.000
 PEB  C4D   ND   C1D   113.37  3.000
 PEB  H1D1  C1D  C2D   109.56  3.000
 PEB  H1D1  C1D  ND    110.79  3.000
 PEB  C2D   C1D  ND    102.29  3.000
 PEB  H1D1  C1D  CHC   108.91  3.000
 PEB  C2D   C1D  CHC   112.88  3.000
 PEB  ND    C1D  CHC   112.27  3.000
 PEB  CMD   C2D  C3D   129.37  3.000
 PEB  CMD   C2D  C1D   120.61  3.000
 PEB  C3D   C2D  C1D   110.02  3.000
 PEB  CAD   C3D  C4D   125.20  3.000
 PEB  CAD   C3D  C2D   126.51  3.000
 PEB  C4D   C3D  C2D   108.29  3.000
 PEB  OD    C4D  C3D   128.16  3.000
 PEB  OD    C4D  ND    125.81  3.000
 PEB  C3D   C4D  ND    106.02  3.000
 PEB  HMD3  CMD  HMD2  106.42  3.000
 PEB  HMD3  CMD  HMD1  108.10  3.000
 PEB  HMD2  CMD  HMD1  107.83  3.000
 PEB  HMD3  CMD  C2D   110.71  3.000
 PEB  HMD2  CMD  C2D   111.11  3.000
 PEB  HMD1  CMD  C2D   112.42  3.000
 PEB  HAD1  CAD  CBD   117.76  3.000
 PEB  HAD1  CAD  C3D   115.08  3.000
 PEB  CBD   CAD  C3D   127.16  3.000
 PEB  HBD2  CBD  HBD1  117.15  3.000
 PEB  HBD2  CBD  CAD   122.92  3.000
 PEB  HBD1  CBD  CAD   119.93  3.000
 PEB  HNA   NA   C4A   119.76  3.000
 PEB  HNA   NA   C1A   125.11  3.000
 PEB  C4A   NA   C1A   115.09  3.000
 PEB  OA    C1A  C2A   127.53  3.000
 PEB  OA    C1A  NA    124.82  3.000
 PEB  C2A   C1A  NA    107.65  3.000
 PEB  H2A1  C2A  CMA   108.58  3.000
 PEB  H2A1  C2A  C3A   110.49  3.000
 PEB  CMA   C2A  C3A   114.46  3.000
 PEB  H2A1  C2A  C1A   106.79  3.000
 PEB  CMA   C2A  C1A   111.32  3.000
 PEB  C3A   C2A  C1A   104.92  3.000
 PEB  H3A1  C3A  CAA   107.89  3.000
 PEB  H3A1  C3A  C4A   108.06  3.000
 PEB  CAA   C3A  C4A   112.74  3.000
 PEB  H3A1  C3A  C2A   109.65  3.000
 PEB  CAA   C3A  C2A   114.07  3.000
 PEB  C4A   C3A  C2A   104.27  3.000
 PEB  CHA   C4A  C3A   127.87  3.000
 PEB  CHA   C4A  NA    124.05  3.000
 PEB  C3A   C4A  NA    108.08  3.000
 PEB  HAA2  CAA  HAA1  106.55  3.000
 PEB  HAA2  CAA  CBA   110.07  3.000
 PEB  HAA1  CAA  CBA   109.20  3.000
 PEB  HAA2  CAA  C3A   109.34  3.000
 PEB  HAA1  CAA  C3A   108.89  3.000
 PEB  CBA   CAA  C3A   112.60  3.000
 PEB  C4B   NB   C1B   106.29  3.000
 PEB  C2B   C1B  NB    111.79  3.000
 PEB  C2B   C1B  CHA   124.45  3.000
 PEB  NB    C1B  CHA   123.76  3.000
 PEB  CMB   C2B  C3B   129.03  3.000
 PEB  CMB   C2B  C1B   124.84  3.000
 PEB  C3B   C2B  C1B   106.12  3.000
 PEB  CAB   C3B  C4B   125.74  3.000
 PEB  CAB   C3B  C2B   128.34  3.000
 PEB  C4B   C3B  C2B   105.88  3.000
 PEB  CHB   C4B  C3B   126.48  3.000
 PEB  CHB   C4B  NB    123.53  3.000
 PEB  C3B   C4B  NB    109.89  3.000
 PEB  HHB1  CHB  C4B   117.66  3.000
 PEB  HHB1  CHB  C1C   116.00  3.000
 PEB  C4B   CHB  C1C   126.32  3.000
 PEB  O2B   CGB  O1B   126.34  3.000
 PEB  O2B   CGB  CBB   115.99  3.000
 PEB  O1B   CGB  CBB   117.67  3.000
 PEB  HMB3  CMB  HMB2  107.39  3.000
 PEB  HMB3  CMB  HMB1  107.45  3.000
 PEB  HMB2  CMB  HMB1  106.87  3.000
 PEB  HMB3  CMB  C2B   111.34  3.000
 PEB  HMB2  CMB  C2B   111.81  3.000
 PEB  HMB1  CMB  C2B   111.72  3.000
 PEB  HHA1  CHA  C1B   117.83  3.000
 PEB  HHA1  CHA  C4A   117.81  3.000
 PEB  C1B   CHA  C4A   124.36  3.000
 PEB  HMA3  CMA  HMA2  107.93  3.000
 PEB  HMA3  CMA  HMA1  108.37  3.000
 PEB  HMA2  CMA  HMA1  107.96  3.000
 PEB  HMA3  CMA  C2A   111.15  3.000
 PEB  HMA2  CMA  C2A   110.21  3.000
 PEB  HMA1  CMA  C2A   111.09  3.000
 PEB  HBA3  CBA  HBA2  107.76  3.000
 PEB  HBA3  CBA  HBA1  107.27  3.000
 PEB  HBA2  CBA  HBA1  107.71  3.000
 PEB  HBA3  CBA  CAA   111.97  3.000
 PEB  HBA2  CBA  CAA   111.25  3.000
 PEB  HBA1  CBA  CAA   110.68  3.000
 PEB  HAB2  CAB  HAB1  105.81  3.000
 PEB  HAB2  CAB  CBB   109.35  3.000
 PEB  HAB1  CAB  CBB   109.51  3.000
 PEB  HAB2  CAB  C3B   109.45  3.000
 PEB  HAB1  CAB  C3B   110.52  3.000
 PEB  CBB   CAB  C3B   112.00  3.000
 PEB  HBB2  CBB  HBB1  105.08  3.000
 PEB  HBB2  CBB  CGB   108.08  3.000
 PEB  HBB1  CBB  CGB   108.92  3.000
 PEB  HBB2  CBB  CAB   109.59  3.000
 PEB  HBB1  CBB  CAB   109.72  3.000
 PEB  CGB   CBB  CAB   114.98  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
 PEB  CONST_01  C3C   C2C  C1C  NC      0.00   0.0  0
 PEB  CONST_02  C2C   C3C  C4C  NC      0.00   0.0  0
 PEB  CONST_03  C3C   C4C  NC   C1C     0.00   0.0  0
 PEB  CONST_04  C4C   C3C  C2C  C1C     0.00   0.0  0
 PEB  CONST_05  C4C   NC   C1C  C2C     0.00   0.0  0
 PEB  CONST_06  C3D   C4D  ND   C1D     0.00   0.0  0
 PEB  CONST_07  C4A   NA   C1A  C2A     0.00   0.0  0
 PEB  CONST_08  C1C   NC   C4C  CHC   180.00   0.0  0
 PEB  CONST_09  C2C   C3C  C4C  CHC   180.00   0.0  0
 PEB  CONST_10  CAC   C2C  C1C  NC    180.00   0.0  0
 PEB  CONST_11  CMC   C3C  C4C  NC    180.00   0.0  0
 PEB  CONST_12  CMC   C3C  C2C  C1C   180.00   0.0  0
 PEB  CONST_13  CHB   C1C  C2C  C3C   180.00   0.0  0
 PEB  CONST_14  CHB   C1C  NC   C4C   180.00   0.0  0
 PEB  CONST_15  CAC   C2C  C3C  C4C   180.00   0.0  0
 PEB  CONST_16  OD    C4D  ND   C1D   180.00   0.0  0
 PEB  CONST_17  OA    C1A  NA   C4A   180.00   0.0  0
 PEB  CONST_18  HNC   NC   C1C  C2C   180.00   0.0  0
 PEB  CONST_19  HND   ND   C4D  C3D   180.00   0.0  0
 PEB  CONST_20  HNA   NA   C1A  C2A   180.00   0.0  0
 PEB  CONST_21  HBD1  CBD  CAD  C3D   180.00   0.0  0
 PEB  CONST_22  HBD2  CBD  CAD  C3D     0.00   0.0  0
 PEB  Var_01    C2D   C3D  C4D  ND      0.47  30.0  1
 PEB  Var_02    C4D   C3D  C2D  C1D    -0.87  30.0  1
 PEB  Var_03    C3A   C4A  NA   C1A     0.17  30.0  1
 PEB  Var_04    C4B   CHB  C1C  NC      2.65  30.0  2
 PEB  Var_05    C1D   CHC  C4C  NC     80.39  30.0  2
 PEB  Var_06    NB    C4B  CHB  C1C     2.40  30.0  2
 PEB  Var_07    C1B   CHA  C4A  NA      3.17  30.0  2
 PEB  Var_08    NB    C1B  CHA  C4A    10.62  30.0  2
 PEB  Var_09    CBC   CAC  C2C  C1C   -96.64  30.0  2
 PEB  Var_10    CBD   CAD  C3D  C2D   178.21  30.0  2
 PEB  Var_11    CBB   CAB  C3B  C2B    95.70  30.0  3
 PEB  Var_12    HMC1  CMC  C3C  C2C   -85.98  30.0  2
 PEB  Var_13    HMD1  CMD  C2D  C1D   175.28  30.0  3
 PEB  Var_14    HMB1  CMB  C2B  C1B   -57.93  30.0  3
 PEB  Var_15    CGC   CBC  CAC  C2C  -177.19  30.0  3
 PEB  Var_16    CGB   CBB  CAB  C3B  -178.11  30.0  3
 PEB  Var_17    HBA1  CBA  CAA  C3A  -177.63  30.0  3
 PEB  Var_18    O1C   CGC  CBC  CAC    -0.95  30.0  3
 PEB  Var_19    O1B   CGB  CBB  CAB   -11.56  30.0  3

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
 PEB  chir_01  C1D  CHC  ND   C2D  negativ
 PEB  chir_02  C2A  C1A  C3A  CMA  negativ
 PEB  chir_03  C3A  CAA  C4A  C2A  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
 PEB  plan-1  CHC   0.020
 PEB  plan-1  NC    0.020
 PEB  plan-1  C1C   0.020
 PEB  plan-1  C2C   0.020
 PEB  plan-1  C3C   0.020
 PEB  plan-1  C4C   0.020
 PEB  plan-1  CMC   0.020
 PEB  plan-1  CAC   0.020
 PEB  plan-1  CHB   0.020
 PEB  plan-1  HNC   0.020
 PEB  plan-2  C3D   0.020
 PEB  plan-2  CAD   0.020
 PEB  plan-2  CBD   0.020
 PEB  plan-2  HAD1  0.020
 PEB  plan-2  HBD1  0.020
 PEB  plan-2  HBD2  0.020
 PEB  plan-3  ND    0.020
 PEB  plan-3  C1D   0.020
 PEB  plan-3  C3D   0.020
 PEB  plan-3  C4D   0.020
 PEB  plan-3  OD    0.020
 PEB  plan-3  HND   0.020
 PEB  plan-4  NB    0.020
 PEB  plan-4  C1B   0.020
 PEB  plan-4  C2B   0.020
 PEB  plan-4  C3B   0.020
 PEB  plan-4  C4B   0.020
 PEB  plan-4  CHB   0.020
 PEB  plan-4  CMB   0.020
 PEB  plan-4  CHA   0.020
 PEB  plan-4  CAB   0.020
 PEB  plan-5  CBC   0.020
 PEB  plan-5  CGC   0.020
 PEB  plan-5  O1C   0.020
 PEB  plan-5  O2C   0.020
 PEB  plan-6  CGB   0.020
 PEB  plan-6  O1B   0.020
 PEB  plan-6  O2B   0.020
 PEB  plan-6  CBB   0.020
 PEB  plan-7  NA    0.020
 PEB  plan-7  C1A   0.020
 PEB  plan-7  C2A   0.020
 PEB  plan-7  C4A   0.020
 PEB  plan-7  HNA   0.020
 PEB  plan-7  OA    0.020

