# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:16:48 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: (3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
#
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
 CYC  CYC  (3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one  ligand  81  43  .  2021-08-07  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CYC
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
 CYC  CHA   C  C1     0  -0.470  -2.4541  -0.0379   0.1095
 CYC  NA    N  N      0  -0.611  -0.5285  -1.5120   0.1017
 CYC  C1A   C  CR5    0   0.270  -1.8835  -1.2873  -0.0033
 CYC  C2A   C  CR5    0   0.085  -2.5786  -2.5196  -0.2985
 CYC  C3A   C  CR5    0  -0.040  -1.6088  -3.4798  -0.3863
 CYC  C4A   C  CR5    0   0.286  -0.3570  -2.8057  -0.1243
 CYC  CMA   C  CH3    0  -0.763  -1.7640  -4.9370  -0.6616
 CYC  CAA   C  CH2    0  -0.542  -4.0561  -2.6874  -0.4277
 CYC  CBA   C  CH2    0  -0.577  -4.7294  -2.9171   0.9235
 CYC  CGA   C  C      0   0.414  -6.2541  -3.1254   0.8754
 CYC  O1A   O  O      0  -0.606  -6.8139  -3.0793  -0.2372
 CYC  O2A   O  OC    -1  -0.630  -6.8087  -3.3257   1.9763
 CYC  CHB   C  C1     0  -0.468   0.9216  -3.4606  -0.1175
 CYC  NB    N  NR15   0  -0.777   2.2639  -1.6672   0.8325
 CYC  C1B   C  CR5    0   0.443   2.0901  -2.9201   0.2888
 CYC  C2B   C  CR5    0   0.013   3.4131  -3.5412   0.2467
 CYC  C3B   C  CR5    0  -0.053   4.3067  -2.6665   0.7496
 CYC  C4B   C  CR5    0   0.521   3.5735  -1.4496   1.1679
 CYC  CMB   C  CH3    0  -0.766   3.6628  -4.8976  -0.3074
 CYC  CAB   C  CH2    0  -0.519   5.7862  -2.7937   0.8568
 CYC  CBB   C  CH3    0  -0.663   6.4838  -2.4927  -0.4700
 CYC  OB    O  O      0  -0.452   4.0095  -0.4524   1.7136
 CYC  NC    N  NR15   0  -0.728   2.4717   1.2566  -0.7672
 CYC  C1C   C  CR5    0   0.569   3.7025   0.9495  -1.2797
 CYC  C2C   C  CR15   0  -0.403   4.6616   2.0376  -0.8531
 CYC  C3C   C  CR15   0  -0.317   3.8759   2.8643   0.1772
 CYC  C4C   C  CR5    0   0.462   2.4496   2.3758   0.0343
 CYC  CAC   C  CH2    0  -0.429   4.0095   4.3760   0.0003
 CYC  CBC   C  CH3    0  -0.673   5.4358   4.8817   0.1640
 CYC  ND    N  NR15   0  -0.768  -0.4023   1.2480   0.3308
 CYC  C1D   C  CR5    0   0.395  -0.0038   2.5242   0.5073
 CYC  C2D   C  CR5    0  -0.059  -1.1578   3.3250   0.5703
 CYC  C3D   C  CR5    0   0.061  -2.2639   2.4833   0.4202
 CYC  C4D   C  CR5    0   0.346  -1.7716   1.1722   0.2805
 CYC  CGD   C  C      0   0.415  -5.5191   3.7730  -1.2975
 CYC  O1D   O  O      0  -0.604  -6.2930   3.6924  -0.3242
 CYC  O2D   O  OC    -1  -0.629  -5.8041   4.1882  -2.4402
 CYC  HHA   H  H      0   0.264  -3.5338   0.0313   0.0443
 CYC  HMA1  H  HCH3   0   0.239  -1.1341  -5.2671  -1.4906
 CYC  HMA2  H  HCH3   0   0.241  -1.4908  -5.5435   0.2048
 CYC  HMA3  H  HCH3   0   0.248  -2.7934  -5.1844  -0.9182
 CYC  HAA1  H  HCH2   0   0.228  -4.4958  -1.8115  -0.9105
 CYC  HAA2  H  HCH2   0   0.234  -4.2723  -3.5280  -1.0900
 CYC  HBA1  H  HCH2   0   0.229  -4.2757  -3.7850   1.4144
 CYC  HBA2  H  HCH2   0   0.227  -4.5192  -2.0727   1.5892
 CYC  HHB   H  H      0   0.265   0.9525  -4.4837  -0.4707
 CYC  HB    H  HNR5   0   0.412   1.4898  -1.0781   1.0910
 CYC  HMB1  H  HCH3   0   0.255   3.0201  -5.6441   0.1619
 CYC  HMB2  H  HCH3   0   0.258   3.4590  -4.9279  -1.3793
 CYC  HMB3  H  HCH3   0   0.259   4.6969  -5.2032  -0.1569
 CYC  HAB1  H  HCH2   0   0.245   6.1528  -2.1125   1.6272
 CYC  HAB2  H  HCH2   0   0.244   6.0494  -3.8024   1.1839
 CYC  HBB1  H  HCH3   0   0.230   7.5674  -2.5430  -0.3592
 CYC  HBB2  H  HCH3   0   0.225   6.1912  -3.2123  -1.2356
 CYC  HBB3  H  HCH3   0   0.238   6.2250  -1.4990  -0.8346
 CYC  HC    H  HNR5   0   0.397   1.6517   0.7502  -1.0666
 CYC  H2C   H  HCR5   0   0.291   4.8230   2.6485  -1.7511
 CYC  H3C   H  HCR5   0   0.281   4.2216   2.5940   1.1823
 CYC  HAC1  H  HCH2   0   0.231   3.6266   4.6513  -0.9867
 CYC  HAC2  H  HCH2   0   0.238   3.3726   4.8809   0.7298
 CYC  HBC1  H  HCH3   0   0.240   5.4678   5.9688   0.0910
 CYC  HBC2  H  HCH3   0   0.224   5.8478   4.6015   1.1354
 CYC  HBC3  H  HCH3   0   0.227   6.1020   4.4866  -0.6041
 CYC  HD    H  HNR5   0   0.410   0.1388   0.3934   0.3734
 CYC  HAD1  H  HCH2   0   0.235  -4.3482   2.0880   0.6525
 CYC  HAD2  H  HCH2   0   0.237  -3.8802   3.7289   1.0062
 CYC  HBD1  H  HCH2   0   0.230  -3.3964   4.1126  -1.4371
 CYC  HBD2  H  HCH2   0   0.231  -3.8727   2.4765  -1.7829
 CYC  CMD   C  CH3    0  -0.753  -1.1663   4.8112   0.7042
 CYC  CHD   C  C1     0  -0.479   1.3665   2.9545   0.5863
 CYC  CMC   C  CH3    0  -0.673   6.0017   1.4927  -0.3843
 CYC  HMC1  H  HCH3   0   0.238   6.5022   0.9513  -1.1864
 CYC  HMC2  H  HCH3   0   0.245   6.6603   2.3036  -0.0755
 CYC  HMC3  H  HCH3   0   0.246   5.8770   0.8159   0.4600
 CYC  HHD   H  H      0   0.254   1.5358   3.8791   1.1227
 CYC  HMD1  H  HCH3   0   0.244  -0.9341   5.3063  -0.2414
 CYC  HMD2  H  HCH3   0   0.247  -2.1408   5.1743   1.0294
 CYC  HMD3  H  HCH3   0   0.242  -0.4323   5.1576   1.4334
 CYC  CAD   C  CH2    0  -0.541  -3.6938   2.8974   0.3228
 CYC  OC    O  O      0  -0.439   3.9360  -0.0099  -1.9786
 CYC  CBD   C  CH2    0  -0.578  -4.0636   3.3121  -1.1000

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
 CYC  CHA  C1A   double    1.378  0.020  1.378
 CYC  CHA  C4D   single    1.400  0.020  1.400
 CYC  CHA  HHA   single    0.930  0.020  1.080
 CYC  NA   C1A   single    1.378  0.020  1.378
 CYC  NA   C4A   double    1.324  0.020  1.324
 CYC  C1A  C2A   single    1.445  0.020  1.445
 CYC  C2A  C3A   double    1.368  0.020  1.368
 CYC  C2A  CAA   single    1.493  0.020  1.493
 CYC  C3A  C4A   single    1.446  0.020  1.446
 CYC  C3A  CMA   single    1.491  0.020  1.491
 CYC  C4A  CHB   single    1.437  0.020  1.437
 CYC  CMA  HMA1  single    0.970  0.020  1.090
 CYC  CMA  HMA2  single    0.970  0.020  1.090
 CYC  CMA  HMA3  single    0.970  0.020  1.090
 CYC  CAA  CBA   single    1.527  0.020  1.527
 CYC  CAA  HAA1  single    0.970  0.020  1.090
 CYC  CAA  HAA2  single    0.970  0.020  1.090
 CYC  CBA  CGA   single    1.540  0.020  1.540
 CYC  CBA  HBA1  single    0.970  0.020  1.090
 CYC  CBA  HBA2  single    0.970  0.020  1.090
 CYC  CGA  O1A   deloc     1.246  0.020  1.246
 CYC  CGA  O2A   deloc     1.249  0.020  1.249
 CYC  CHB  C1B   double    1.350  0.020  1.350
 CYC  CHB  HHB   single    0.930  0.020  1.080
 CYC  NB   C1B   single    1.377  0.020  1.377
 CYC  NB   C4B   single    1.369  0.020  1.369
 CYC  NB   HB    single    0.860  0.020  1.020
 CYC  C1B  C2B   single    1.462  0.020  1.462
 CYC  C2B  C3B   double    1.348  0.020  1.348
 CYC  C2B  CMB   single    1.486  0.020  1.486
 CYC  C3B  C4B   single    1.481  0.020  1.481
 CYC  C3B  CAB   single    1.489  0.020  1.489
 CYC  C4B  OB    double    1.217  0.020  1.217
 CYC  CMB  HMB1  single    0.970  0.020  1.090
 CYC  CMB  HMB2  single    0.970  0.020  1.090
 CYC  CMB  HMB3  single    0.970  0.020  1.090
 CYC  CAB  CBB   single    1.529  0.020  1.529
 CYC  CAB  HAB1  single    0.970  0.020  1.090
 CYC  CAB  HAB2  single    0.970  0.020  1.090
 CYC  CBB  HBB1  single    0.970  0.020  1.090
 CYC  CBB  HBB2  single    0.970  0.020  1.090
 CYC  CBB  HBB3  single    0.970  0.020  1.090
 CYC  NC   C1C   single    1.368  0.020  1.368
 CYC  NC   C4C   single    1.377  0.020  1.377
 CYC  NC   HC    single    0.860  0.020  1.020
 CYC  C1C  C2C   single    1.512  0.020  1.512
 CYC  C1C  OC    double    1.210  0.020  1.210
 CYC  C2C  C3C   single    1.537  0.020  1.537
 CYC  C2C  CMC   single    1.521  0.020  1.521
 CYC  C2C  H2C   single    0.970  0.020  1.090
 CYC  C3C  C4C   single    1.514  0.020  1.514
 CYC  C3C  CAC   single    1.528  0.020  1.528
 CYC  C3C  H3C   single    0.970  0.020  1.090
 CYC  C4C  CHD   double    1.346  0.020  1.346
 CYC  CMC  HMC1  single    0.970  0.020  1.090
 CYC  CMC  HMC2  single    0.970  0.020  1.090
 CYC  CMC  HMC3  single    0.970  0.020  1.090
 CYC  CAC  CBC   single    1.522  0.020  1.522
 CYC  CAC  HAC1  single    0.970  0.020  1.090
 CYC  CAC  HAC2  single    0.970  0.020  1.090
 CYC  CBC  HBC1  single    0.970  0.020  1.090
 CYC  CBC  HBC2  single    0.970  0.020  1.090
 CYC  CBC  HBC3  single    0.970  0.020  1.090
 CYC  CHD  C1D   single    1.438  0.020  1.438
 CYC  CHD  HHD   single    0.930  0.020  1.080
 CYC  ND   C1D   aromatic  1.349  0.020  1.349
 CYC  ND   C4D   aromatic  1.372  0.020  1.372
 CYC  ND   HD    single    0.860  0.020  1.020
 CYC  C1D  C2D   aromatic  1.406  0.020  1.406
 CYC  C2D  C3D   aromatic  1.398  0.020  1.398
 CYC  C2D  CMD   single    1.492  0.020  1.492
 CYC  C3D  C4D   aromatic  1.407  0.020  1.407
 CYC  C3D  CAD   single    1.492  0.020  1.492
 CYC  CMD  HMD1  single    0.970  0.020  1.090
 CYC  CMD  HMD2  single    0.970  0.020  1.090
 CYC  CMD  HMD3  single    0.970  0.020  1.090
 CYC  CAD  CBD   single    1.527  0.020  1.527
 CYC  CAD  HAD1  single    0.970  0.020  1.090
 CYC  CAD  HAD2  single    0.970  0.020  1.090
 CYC  CBD  CGD   single    1.539  0.020  1.539
 CYC  CBD  HBD1  single    0.970  0.020  1.090
 CYC  CBD  HBD2  single    0.970  0.020  1.090
 CYC  CGD  O1D   deloc     1.246  0.020  1.246
 CYC  CGD  O2D   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
 CYC  HHA   CHA  C4D   115.97  3.000
 CYC  HHA   CHA  C1A   117.73  3.000
 CYC  C4D   CHA  C1A   126.29  3.000
 CYC  C4A   NA   C1A   105.89  3.000
 CYC  C2A   C1A  NA    110.46  3.000
 CYC  C2A   C1A  CHA   126.20  3.000
 CYC  NA    C1A  CHA   123.29  3.000
 CYC  CAA   C2A  C3A   128.13  3.000
 CYC  CAA   C2A  C1A   126.13  3.000
 CYC  C3A   C2A  C1A   105.71  3.000
 CYC  CMA   C3A  C4A   125.40  3.000
 CYC  CMA   C3A  C2A   128.62  3.000
 CYC  C4A   C3A  C2A   105.97  3.000
 CYC  CHB   C4A  C3A   123.99  3.000
 CYC  CHB   C4A  NA    124.04  3.000
 CYC  C3A   C4A  NA    111.97  3.000
 CYC  HMA3  CMA  HMA2  107.28  3.000
 CYC  HMA3  CMA  HMA1  107.31  3.000
 CYC  HMA2  CMA  HMA1  106.86  3.000
 CYC  HMA3  CMA  C3A   111.33  3.000
 CYC  HMA2  CMA  C3A   111.72  3.000
 CYC  HMA1  CMA  C3A   112.05  3.000
 CYC  HAA2  CAA  HAA1  105.64  3.000
 CYC  HAA2  CAA  CBA   109.49  3.000
 CYC  HAA1  CAA  CBA   109.52  3.000
 CYC  HAA2  CAA  C2A   109.58  3.000
 CYC  HAA1  CAA  C2A   110.27  3.000
 CYC  CBA   CAA  C2A   112.13  3.000
 CYC  HBA2  CBA  HBA1  105.00  3.000
 CYC  HBA2  CBA  CGA   108.25  3.000
 CYC  HBA1  CBA  CGA   108.48  3.000
 CYC  HBA2  CBA  CAA   109.70  3.000
 CYC  HBA1  CBA  CAA   109.46  3.000
 CYC  CGA   CBA  CAA   115.43  3.000
 CYC  O2A   CGA  O1A   126.41  3.000
 CYC  O2A   CGA  CBA   115.71  3.000
 CYC  O1A   CGA  CBA   117.88  3.000
 CYC  HHB   CHB  C1B   116.86  3.000
 CYC  HHB   CHB  C4A   117.04  3.000
 CYC  C1B   CHB  C4A   126.10  3.000
 CYC  HB    NB   C4B   125.43  3.000
 CYC  HB    NB   C1B   122.47  3.000
 CYC  C4B   NB   C1B   111.23  3.000
 CYC  C2B   C1B  NB    106.48  3.000
 CYC  C2B   C1B  CHB   127.19  3.000
 CYC  NB    C1B  CHB   126.33  3.000
 CYC  CMB   C2B  C3B   128.32  3.000
 CYC  CMB   C2B  C1B   123.39  3.000
 CYC  C3B   C2B  C1B   108.27  3.000
 CYC  CAB   C3B  C4B   122.81  3.000
 CYC  CAB   C3B  C2B   129.07  3.000
 CYC  C4B   C3B  C2B   108.09  3.000
 CYC  OB    C4B  C3B   128.49  3.000
 CYC  OB    C4B  NB    125.62  3.000
 CYC  C3B   C4B  NB    105.89  3.000
 CYC  HMB3  CMB  HMB2  107.78  3.000
 CYC  HMB3  CMB  HMB1  107.94  3.000
 CYC  HMB2  CMB  HMB1  107.07  3.000
 CYC  HMB3  CMB  C2B   111.35  3.000
 CYC  HMB2  CMB  C2B   111.10  3.000
 CYC  HMB1  CMB  C2B   111.41  3.000
 CYC  HAB2  CAB  HAB1  106.49  3.000
 CYC  HAB2  CAB  CBB   109.37  3.000
 CYC  HAB1  CAB  CBB   109.65  3.000
 CYC  HAB2  CAB  C3B   109.87  3.000
 CYC  HAB1  CAB  C3B   109.34  3.000
 CYC  CBB   CAB  C3B   111.97  3.000
 CYC  HBB3  CBB  HBB2  107.64  3.000
 CYC  HBB3  CBB  HBB1  108.18  3.000
 CYC  HBB2  CBB  HBB1  107.91  3.000
 CYC  HBB3  CBB  CAB   111.19  3.000
 CYC  HBB2  CBB  CAB   110.91  3.000
 CYC  HBB1  CBB  CAB   110.87  3.000
 CYC  HC    NC   C4C   124.58  3.000
 CYC  HC    NC   C1C   120.48  3.000
 CYC  C4C   NC   C1C   114.52  3.000
 CYC  OC    C1C  C2C   127.69  3.000
 CYC  OC    C1C  NC    124.61  3.000
 CYC  C2C   C1C  NC    107.67  3.000
 CYC  H2C   C2C  CMC   108.78  3.000
 CYC  H2C   C2C  C3C   108.91  3.000
 CYC  CMC   C2C  C3C   115.88  3.000
 CYC  H2C   C2C  C1C   105.25  3.000
 CYC  CMC   C2C  C1C   112.84  3.000
 CYC  C3C   C2C  C1C   104.59  3.000
 CYC  H3C   C3C  CAC   108.82  3.000
 CYC  H3C   C3C  C4C   107.69  3.000
 CYC  CAC   C3C  C4C   113.00  3.000
 CYC  H3C   C3C  C2C   108.70  3.000
 CYC  CAC   C3C  C2C   114.19  3.000
 CYC  C4C   C3C  C2C   104.16  3.000
 CYC  CHD   C4C  C3C   125.47  3.000
 CYC  CHD   C4C  NC    126.95  3.000
 CYC  C3C   C4C  NC    107.58  3.000
 CYC  HAC2  CAC  HAC1  106.39  3.000
 CYC  HAC2  CAC  CBC   108.73  3.000
 CYC  HAC1  CAC  CBC   109.97  3.000
 CYC  HAC2  CAC  C3C   109.21  3.000
 CYC  HAC1  CAC  C3C   108.84  3.000
 CYC  CBC   CAC  C3C   113.47  3.000
 CYC  HBC3  CBC  HBC2  107.65  3.000
 CYC  HBC3  CBC  HBC1  107.23  3.000
 CYC  HBC2  CBC  HBC1  107.72  3.000
 CYC  HBC3  CBC  CAC   112.10  3.000
 CYC  HBC2  CBC  CAC   111.35  3.000
 CYC  HBC1  CBC  CAC   110.59  3.000
 CYC  HD    ND   C4D   119.22  3.000
 CYC  HD    ND   C1D   129.46  3.000
 CYC  C4D   ND   C1D   110.60  3.000
 CYC  C2D   C1D  ND    107.60  3.000
 CYC  C2D   C1D  CHD   127.52  3.000
 CYC  ND    C1D  CHD   124.87  3.000
 CYC  CMD   C2D  C3D   127.21  3.000
 CYC  CMD   C2D  C1D   125.16  3.000
 CYC  C3D   C2D  C1D   107.56  3.000
 CYC  CAD   C3D  C4D   125.97  3.000
 CYC  CAD   C3D  C2D   126.74  3.000
 CYC  C4D   C3D  C2D   107.15  3.000
 CYC  C3D   C4D  ND    107.09  3.000
 CYC  C3D   C4D  CHA   130.31  3.000
 CYC  ND    C4D  CHA   122.60  3.000
 CYC  O2D   CGD  O1D   126.48  3.000
 CYC  O2D   CGD  CBD   115.64  3.000
 CYC  O1D   CGD  CBD   117.88  3.000
 CYC  HMD3  CMD  HMD2  107.24  3.000
 CYC  HMD3  CMD  HMD1  106.95  3.000
 CYC  HMD2  CMD  HMD1  107.30  3.000
 CYC  HMD3  CMD  C2D   111.86  3.000
 CYC  HMD2  CMD  C2D   111.33  3.000
 CYC  HMD1  CMD  C2D   111.87  3.000
 CYC  HHD   CHD  C1D   115.58  3.000
 CYC  HHD   CHD  C4C   116.40  3.000
 CYC  C1D   CHD  C4C   127.97  3.000
 CYC  HMC3  CMC  HMC2  108.19  3.000
 CYC  HMC3  CMC  HMC1  108.32  3.000
 CYC  HMC2  CMC  HMC1  107.51  3.000
 CYC  HMC3  CMC  C2C   111.15  3.000
 CYC  HMC2  CMC  C2C   110.70  3.000
 CYC  HMC1  CMC  C2C   110.85  3.000
 CYC  HAD2  CAD  HAD1  105.85  3.000
 CYC  HAD2  CAD  CBD   109.56  3.000
 CYC  HAD1  CAD  CBD   109.72  3.000
 CYC  HAD2  CAD  C3D   109.52  3.000
 CYC  HAD1  CAD  C3D   110.42  3.000
 CYC  CBD   CAD  C3D   111.60  3.000
 CYC  HBD2  CBD  HBD1  105.03  3.000
 CYC  HBD2  CBD  CGD   108.25  3.000
 CYC  HBD1  CBD  CGD   108.52  3.000
 CYC  HBD2  CBD  CAD   109.35  3.000
 CYC  HBD1  CBD  CAD   109.73  3.000
 CYC  CGD   CBD  CAD   115.45  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
 CYC  CONST_01  C3D   C2D  C1D  ND      0.00   0.0  0
 CYC  CONST_02  C2D   C3D  C4D  ND      0.00   0.0  0
 CYC  CONST_03  C3D   C4D  ND   C1D     0.00   0.0  0
 CYC  CONST_04  C4D   C3D  C2D  C1D     0.00   0.0  0
 CYC  CONST_05  C4D   ND   C1D  C2D     0.00   0.0  0
 CYC  CONST_06  C3B   C4B  NB   C1B     0.00   0.0  0
 CYC  CONST_07  C4C   NC   C1C  C2C     0.00   0.0  0
 CYC  CONST_08  C1D   ND   C4D  CHA   180.00   0.0  0
 CYC  CONST_09  C2D   C3D  C4D  CHA   180.00   0.0  0
 CYC  CONST_10  C4D   ND   C1D  CHD   180.00   0.0  0
 CYC  CONST_11  C3D   C2D  C1D  CHD   180.00   0.0  0
 CYC  CONST_12  CMD   C2D  C1D  ND    180.00   0.0  0
 CYC  CONST_13  CAD   C3D  C4D  ND    180.00   0.0  0
 CYC  CONST_14  CAD   C3D  C2D  C1D   180.00   0.0  0
 CYC  CONST_15  CMD   C2D  C3D  C4D   180.00   0.0  0
 CYC  CONST_16  OB    C4B  NB   C1B   180.00   0.0  0
 CYC  CONST_17  OC    C1C  NC   C4C   180.00   0.0  0
 CYC  CONST_18  HD    ND   C1D  C2D   180.00   0.0  0
 CYC  CONST_19  HB    NB   C4B  C3B   180.00   0.0  0
 CYC  CONST_20  HC    NC   C1C  C2C   180.00   0.0  0
 CYC  Var_01    C3C   C4C  NC   C1C    -4.33  30.0  1
 CYC  Var_02    C4D   CHA  C1A  NA      3.09  30.0  2
 CYC  Var_03    C1B   CHB  C4A  NA      9.60  30.0  2
 CYC  Var_04    ND    C4D  CHA  C1A     1.31  30.0  2
 CYC  Var_05    NB    C1B  CHB  C4A     3.42  30.0  2
 CYC  Var_06    C1D   CHD  C4C  NC      2.13  30.0  2
 CYC  Var_07    ND    C1D  CHD  C4C    27.34  30.0  2
 CYC  Var_08    CBA   CAA  C2A  C1A   -85.20  30.0  3
 CYC  Var_09    CBB   CAB  C3B  C2B    79.65  30.0  3
 CYC  Var_10    CBD   CAD  C3D  C2D    82.90  30.0  2
 CYC  Var_11    HMA1  CMA  C3A  C2A   126.98  30.0  3
 CYC  Var_12    HMB1  CMB  C2B  C1B   -54.11  30.0  3
 CYC  Var_13    HMD1  CMD  C2D  C1D    77.08  30.0  2
 CYC  Var_14    CGA   CBA  CAA  C2A  -178.95  30.0  3
 CYC  Var_15    CGD   CBD  CAD  C3D  -179.31  30.0  3
 CYC  Var_16    HBB1  CBB  CAB  C3B   177.21  30.0  3
 CYC  Var_17    HBC1  CBC  CAC  C3C  -176.44  30.0  3
 CYC  Var_18    O1A   CGA  CBA  CAA    -0.65  30.0  3
 CYC  Var_19    O1D   CGD  CBD  CAD    -4.50  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
 CYC  chir_01  C2C  C1C  C3C  CMC  negativ
 CYC  chir_02  C3C  CAC  C4C  C2C  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
 CYC  plan-1  CHA  0.020
 CYC  plan-1  NA   0.020
 CYC  plan-1  C1A  0.020
 CYC  plan-1  C2A  0.020
 CYC  plan-1  C3A  0.020
 CYC  plan-1  C4A  0.020
 CYC  plan-1  CMA  0.020
 CYC  plan-1  CAA  0.020
 CYC  plan-1  CHB  0.020
 CYC  plan-2  CHB  0.020
 CYC  plan-2  NB   0.020
 CYC  plan-2  C1B  0.020
 CYC  plan-2  C2B  0.020
 CYC  plan-2  C3B  0.020
 CYC  plan-2  C4B  0.020
 CYC  plan-2  CMB  0.020
 CYC  plan-2  CAB  0.020
 CYC  plan-2  OB   0.020
 CYC  plan-2  HB   0.020
 CYC  plan-3  CHA  0.020
 CYC  plan-3  ND   0.020
 CYC  plan-3  C1D  0.020
 CYC  plan-3  C2D  0.020
 CYC  plan-3  C3D  0.020
 CYC  plan-3  C4D  0.020
 CYC  plan-3  HD   0.020
 CYC  plan-3  CMD  0.020
 CYC  plan-3  CHD  0.020
 CYC  plan-3  CAD  0.020
 CYC  plan-4  NC   0.020
 CYC  plan-4  C1C  0.020
 CYC  plan-4  C2C  0.020
 CYC  plan-4  C4C  0.020
 CYC  plan-4  HC   0.020
 CYC  plan-4  OC   0.020
 CYC  plan-5  CBA  0.020
 CYC  plan-5  CGA  0.020
 CYC  plan-5  O1A  0.020
 CYC  plan-5  O2A  0.020
 CYC  plan-6  CGD  0.020
 CYC  plan-6  O1D  0.020
 CYC  plan-6  O2D  0.020
 CYC  plan-6  CBD  0.020

