# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 14:23:35 2021
#   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  83  43  .  2021-08-07  2022-11-17
;
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  -0.466  16.2288  -11.2067  -16.9932
 CYC  NA    N  N     0  -0.547  14.5226  -12.9155  -17.0427
 CYC  C1A   C  CR5   0   0.261  14.9403  -11.6320  -16.7790
 CYC  C2A   C  CR5   0   0.098  13.8462  -10.8491  -16.2591
 CYC  C3A   C  CR5   0  -0.083  12.7723  -11.6940  -16.1965
 CYC  C4A   C  CR5   0   0.298  13.2578  -12.9736  -16.6799
 CYC  CMA   C  CH3   0  -0.781  11.3751  -11.3198  -15.8252
 CYC  CAA   C  CH2   0  -0.560  13.8800   -9.4090  -15.8680
 CYC  CBA   C  CH2   0  -0.543  13.9297   -9.2072  -14.3458
 CYC  CGA   C  C     0   0.533  15.1495   -9.8169  -13.7129
 CYC  O1A   O  O     0  -0.441  15.1383  -10.6764  -12.8675
 CYC  O2A   O  OH1   0  -0.592  16.2744   -9.2897  -14.1918
 CYC  CHB   C  C1    0  -0.434  12.5288  -14.2148  -16.8546
 CYC  NB    N  NH1   0  -0.768  11.1210  -14.2709  -14.8466
 CYC  C1B   C  C     0   0.396  11.5853  -14.7482  -16.0587
 CYC  C2B   C  C     0   0.020  10.8673  -16.0038  -16.3055
 CYC  C3B   C  C     0  -0.065  10.0404  -16.2323  -15.2677
 CYC  C4B   C  C     0   0.504  10.2064  -15.1292  -14.2950
 CYC  CMB   C  CH3   0  -0.761  11.0497  -16.8146  -17.5379
 CYC  CAB   C  CH2   0  -0.513   9.0651  -17.3345  -15.0487
 CYC  CBB   C  CH3   0  -0.659   7.6373  -16.9235  -15.4088
 CYC  OB    O  O     0  -0.451   9.6620  -14.9912  -13.2159
 CYC  NC    N  NR15  0  -0.711  19.7031  -14.6412  -20.8778
 CYC  C1C   C  CR5   0   0.558  20.3808  -15.2722  -21.8776
 CYC  C2C   C  CR15  0  -0.414  20.3452  -16.7582  -21.5892
 CYC  C3C   C  CR15  0  -0.315  19.3390  -16.9030  -20.4339
 CYC  C4C   C  CR5   0   0.439  19.1335  -15.4842  -19.9496
 CYC  CAC   C  CH2   0  -0.427  19.7795  -17.8532  -19.3249
 CYC  CBC   C  CH3   0  -0.673  19.9815  -19.2861  -19.7974
 CYC  OC    O  O     0  -0.448  20.9110  -14.7175  -22.8151
 CYC  ND    N  NR15  0  -0.716  17.1655  -13.2781  -17.9011
 CYC  C1D   C  CR5   0   0.383  18.3369  -13.7396  -18.3793
 CYC  C2D   C  CR5   0  -0.086  19.2850  -12.7074  -18.2663
 CYC  C3D   C  CR5   0   0.065  18.6226  -11.5999  -17.7243
 CYC  C4D   C  CR5   0   0.349  17.2875  -11.9727  -17.5044
 CYC  CAD   C  CH2   0  -0.560  19.2252  -10.2651  -17.4412
 CYC  CBD   C  CH2   0  -0.553  19.3267   -9.4247  -18.7211
 CYC  CGD   C  C     0   0.536  20.0408   -8.1101  -18.5598
 CYC  O1D   O  O     0  -0.446  20.8204   -7.6552  -19.3603
 CYC  O2D   O  OH1   0  -0.590  19.7012   -7.4780  -17.4422
 CYC  HHA   H  H     0   0.263  16.4652  -10.1796  -16.7452
 CYC  HMA1  H  HCH3  0   0.253  10.6389  -11.9611  -16.3090
 CYC  HMA2  H  HCH3  0   0.240  11.1928  -11.3650  -14.7483
 CYC  HMA3  H  HCH3  0   0.256  11.1609  -10.2944  -16.1298
 CYC  HAA1  H  HCH2  0   0.261  14.7189   -8.8944  -16.3391
 CYC  HAA2  H  HCH2  0   0.270  12.9801   -8.9078  -16.2334
 CYC  HBA1  H  HCH2  0   0.283  13.9219   -8.1357  -14.1279
 CYC  HBA2  H  HCH2  0   0.267  13.0476   -9.6436  -13.8790
 CYC  H2A   H  HOH1  0   0.480  17.0409   -9.7013  -13.7654
 CYC  HHB   H  H     0   0.269  12.8338  -14.8142  -17.7045
 CYC  HB    H  HNH1  0   0.408  11.5195  -13.4952  -14.3430
 CYC  HMB1  H  HCH3  0   0.259  10.5195  -17.7624  -17.4699
 CYC  HMB2  H  HCH3  0   0.260  10.6716  -16.2848  -18.4139
 CYC  HMB3  H  HCH3  0   0.255  12.1027  -17.0311  -17.7218
 CYC  HAB1  H  HCH2  0   0.244   9.3548  -18.2057  -15.6391
 CYC  HAB2  H  HCH2  0   0.246   9.0995  -17.6454  -14.0019
 CYC  HBB1  H  HCH3  0   0.235   6.9422  -17.7424  -15.2229
 CYC  HBB2  H  HCH3  0   0.228   7.3106  -16.0691  -14.8160
 CYC  HBB3  H  HCH3  0   0.227   7.5627  -16.6502  -16.4617
 CYC  HC    H  HNR5  0   0.412  19.5852  -13.6379  -20.8632
 CYC  H2C   H  HCR5  0   0.296  21.3474  -17.0273  -21.2315
 CYC  H3C   H  HCR5  0   0.282  18.3815  -17.2529  -20.8407
 CYC  HAC1  H  HCH2  0   0.230  20.7060  -17.4760  -18.8824
 CYC  HAC2  H  HCH2  0   0.239  19.0316  -17.8441  -18.5288
 CYC  HBC1  H  HCH3  0   0.240  20.2248  -19.9350  -18.9561
 CYC  HBC2  H  HCH3  0   0.224  19.0809  -19.6798  -20.2714
 CYC  HBC3  H  HCH3  0   0.227  20.7985  -19.3694  -20.5158
 CYC  HD    H  HNR5  0   0.414  16.2795  -13.7701  -17.8516
 CYC  HAD1  H  HCH2  0   0.255  18.6393   -9.7340  -16.6900
 CYC  HAD2  H  HCH2  0   0.266  20.2224  -10.4007  -17.0133
 CYC  HBD1  H  HCH2  0   0.276  19.8346   -9.9842  -19.5066
 CYC  HBD2  H  HCH2  0   0.287  18.3195   -9.2093  -19.0927
 CYC  H2D   H  HOH1  0   0.483  20.1719   -6.6327  -17.3851
 CYC  CMD   C  CH3   0  -0.765  20.7457  -12.7963  -18.5620
 CYC  CHD   C  C1    0  -0.483  18.4781  -15.1048  -18.8420
 CYC  CMC   C  CH3   0  -0.661  20.0309  -17.5623  -22.8416
 CYC  HMC1  H  HCH3  0   0.246  20.0278  -18.6299  -22.6276
 CYC  HMC2  H  HCH3  0   0.235  19.0507  -17.2992  -23.2413
 CYC  HMC3  H  HCH3  0   0.242  20.7748  -17.3827  -23.6167
 CYC  HHD   H  H     0   0.270  17.9838  -15.8778  -18.2649
 CYC  HMD1  H  HCH3  0   0.240  21.0062  -12.3988  -19.5460
 CYC  HMD2  H  HCH3  0   0.253  21.3215  -12.2242  -17.8337
 CYC  HMD3  H  HCH3  0   0.251  21.1000  -13.8262  -18.5222

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    1.374  0.020  1.374
 CYC  CHA  C4D   single    1.403  0.020  1.403
 CYC  CHA  HHA   single    0.930  0.020  1.080
 CYC  NA   C1A   single    1.375  0.020  1.375
 CYC  NA   C4A   double    1.317  0.020  1.317
 CYC  C1A  C2A   single    1.442  0.020  1.442
 CYC  C2A  C3A   double    1.368  0.020  1.368
 CYC  C2A  CAA   single    1.493  0.020  1.493
 CYC  C3A  C4A   single    1.452  0.020  1.452
 CYC  C3A  CMA   single    1.493  0.020  1.493
 CYC  C4A  CHB   single    1.450  0.020  1.450
 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    1.536  0.020  1.536
 CYC  CAA  HAA1  single    0.970  0.020  1.090
 CYC  CAA  HAA2  single    0.970  0.020  1.090
 CYC  CBA  CGA   single    1.503  0.020  1.503
 CYC  CBA  HBA1  single    0.970  0.020  1.090
 CYC  CBA  HBA2  single    0.970  0.020  1.090
 CYC  CGA  O1A   double    1.206  0.020  1.206
 CYC  CGA  O2A   single    1.331  0.020  1.331
 CYC  O2A  H2A   single    0.850  0.020  0.980
 CYC  CHB  C1B   double    1.345  0.020  1.345
 CYC  CHB  HHB   single    0.930  0.020  1.080
 CYC  NB   C1B   single    1.383  0.020  1.383
 CYC  NB   C4B   single    1.370  0.020  1.370
 CYC  NB   HB    single    0.860  0.020  1.020
 CYC  C1B  C2B   single    1.467  0.020  1.467
 CYC  C2B  C3B   double    1.346  0.020  1.346
 CYC  C2B  CMB   single    1.486  0.020  1.486
 CYC  C3B  C4B   single    1.480  0.020  1.480
 CYC  C3B  CAB   single    1.488  0.020  1.488
 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    1.363  0.020  1.363
 CYC  NC   C4C   single    1.377  0.020  1.377
 CYC  NC   HC    single    0.860  0.020  1.020
 CYC  C1C  C2C   single    1.514  0.020  1.514
 CYC  C1C  OC    double    1.211  0.020  1.211
 CYC  C2C  C3C   single    1.539  0.020  1.539
 CYC  C2C  CMC   single    1.521  0.020  1.521
 CYC  C2C  H2C   single    0.970  0.020  1.090
 CYC  C3C  C4C   single    1.513  0.020  1.513
 CYC  C3C  CAC   single    1.525  0.020  1.525
 CYC  C3C  H3C   single    0.970  0.020  1.090
 CYC  C4C  CHD   double    1.342  0.020  1.342
 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    1.448  0.020  1.448
 CYC  CHD  HHD   single    0.930  0.020  1.080
 CYC  ND   C1D   aromatic  1.347  0.020  1.347
 CYC  ND   C4D   aromatic  1.370  0.020  1.370
 CYC  ND   HD    single    0.860  0.020  1.020
 CYC  C1D  C2D   aromatic  1.406  0.020  1.406
 CYC  C2D  C3D   aromatic  1.400  0.020  1.400
 CYC  C2D  CMD   single    1.493  0.020  1.493
 CYC  C3D  C4D   aromatic  1.403  0.020  1.403
 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    1.534  0.020  1.534
 CYC  CAD  HAD1  single    0.970  0.020  1.090
 CYC  CAD  HAD2  single    0.970  0.020  1.090
 CYC  CBD  CGD   single    1.505  0.020  1.505
 CYC  CBD  HBD1  single    0.970  0.020  1.090
 CYC  CBD  HBD2  single    0.970  0.020  1.090
 CYC  CGD  O1D   double    1.206  0.020  1.206
 CYC  CGD  O2D   single    1.328  0.020  1.328
 CYC  O2D  H2D   single    0.850  0.020  0.980

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   115.89  3.000
 CYC  HHA   CHA  C1A   117.56  3.000
 CYC  C4D   CHA  C1A   126.55  3.000
 CYC  C4A   NA   C1A   106.26  3.000
 CYC  C2A   C1A  NA    110.21  3.000
 CYC  C2A   C1A  CHA   126.85  3.000
 CYC  NA    C1A  CHA   122.95  3.000
 CYC  CAA   C2A  C3A   126.99  3.000
 CYC  CAA   C2A  C1A   126.94  3.000
 CYC  C3A   C2A  C1A   106.07  3.000
 CYC  CMA   C3A  C4A   128.08  3.000
 CYC  CMA   C3A  C2A   126.24  3.000
 CYC  C4A   C3A  C2A   105.46  3.000
 CYC  CHB   C4A  C3A   128.80  3.000
 CYC  CHB   C4A  NA    119.17  3.000
 CYC  C3A   C4A  NA    111.97  3.000
 CYC  HMA3  CMA  HMA2  106.33  3.000
 CYC  HMA3  CMA  HMA1  107.25  3.000
 CYC  HMA2  CMA  HMA1  107.48  3.000
 CYC  HMA3  CMA  C3A   110.47  3.000
 CYC  HMA2  CMA  C3A   112.99  3.000
 CYC  HMA1  CMA  C3A   111.98  3.000
 CYC  HAA2  CAA  HAA1  105.81  3.000
 CYC  HAA2  CAA  CBA   107.32  3.000
 CYC  HAA1  CAA  CBA   109.94  3.000
 CYC  HAA2  CAA  C2A   109.65  3.000
 CYC  HAA1  CAA  C2A   111.06  3.000
 CYC  CBA   CAA  C2A   112.77  3.000
 CYC  HBA2  CBA  HBA1  107.55  3.000
 CYC  HBA2  CBA  CGA   108.31  3.000
 CYC  HBA1  CBA  CGA   108.62  3.000
 CYC  HBA2  CBA  CAA   110.23  3.000
 CYC  HBA1  CBA  CAA   109.02  3.000
 CYC  CGA   CBA  CAA   112.96  3.000
 CYC  O2A   CGA  O1A   122.84  3.000
 CYC  O2A   CGA  CBA   111.93  3.000
 CYC  O1A   CGA  CBA   125.22  3.000
 CYC  H2A   O2A  CGA   109.99  3.000
 CYC  HHB   CHB  C1B   116.25  3.000
 CYC  HHB   CHB  C4A   115.23  3.000
 CYC  C1B   CHB  C4A   128.39  3.000
 CYC  HB    NB   C4B   123.05  3.000
 CYC  HB    NB   C1B   124.84  3.000
 CYC  C4B   NB   C1B   111.15  3.000
 CYC  C2B   C1B  NB    106.17  3.000
 CYC  C2B   C1B  CHB   125.67  3.000
 CYC  NB    C1B  CHB   128.13  3.000
 CYC  CMB   C2B  C3B   128.45  3.000
 CYC  CMB   C2B  C1B   123.11  3.000
 CYC  C3B   C2B  C1B   108.42  3.000
 CYC  CAB   C3B  C4B   121.93  3.000
 CYC  CAB   C3B  C2B   129.92  3.000
 CYC  C4B   C3B  C2B   108.13  3.000
 CYC  OB    C4B  C3B   128.12  3.000
 CYC  OB    C4B  NB    125.78  3.000
 CYC  C3B   C4B  NB    106.09  3.000
 CYC  HMB3  CMB  HMB2  107.19  3.000
 CYC  HMB3  CMB  HMB1  107.94  3.000
 CYC  HMB2  CMB  HMB1  107.71  3.000
 CYC  HMB3  CMB  C2B   111.50  3.000
 CYC  HMB2  CMB  C2B   110.99  3.000
 CYC  HMB1  CMB  C2B   111.31  3.000
 CYC  HAB2  CAB  HAB1  106.42  3.000
 CYC  HAB2  CAB  CBB   109.36  3.000
 CYC  HAB1  CAB  CBB   109.57  3.000
 CYC  HAB2  CAB  C3B   109.34  3.000
 CYC  HAB1  CAB  C3B   109.74  3.000
 CYC  CBB   CAB  C3B   112.23  3.000
 CYC  HBB3  CBB  HBB2  107.95  3.000
 CYC  HBB3  CBB  HBB1  108.02  3.000
 CYC  HBB2  CBB  HBB1  107.76  3.000
 CYC  HBB3  CBB  CAB   111.02  3.000
 CYC  HBB2  CBB  CAB   111.26  3.000
 CYC  HBB1  CBB  CAB   110.70  3.000
 CYC  HC    NC   C4C   123.36  3.000
 CYC  HC    NC   C1C   121.89  3.000
 CYC  C4C   NC   C1C   114.63  3.000
 CYC  OC    C1C  C2C   127.37  3.000
 CYC  OC    C1C  NC    124.99  3.000
 CYC  C2C   C1C  NC    107.63  3.000
 CYC  H2C   C2C  CMC   109.11  3.000
 CYC  H2C   C2C  C3C   109.23  3.000
 CYC  CMC   C2C  C3C   115.67  3.000
 CYC  H2C   C2C  C1C   106.33  3.000
 CYC  CMC   C2C  C1C   111.52  3.000
 CYC  C3C   C2C  C1C   104.52  3.000
 CYC  H3C   C3C  CAC   108.83  3.000
 CYC  H3C   C3C  C4C   107.40  3.000
 CYC  CAC   C3C  C4C   112.99  3.000
 CYC  H3C   C3C  C2C   108.80  3.000
 CYC  CAC   C3C  C2C   114.56  3.000
 CYC  C4C   C3C  C2C   103.94  3.000
 CYC  CHD   C4C  C3C   126.56  3.000
 CYC  CHD   C4C  NC    125.82  3.000
 CYC  C3C   C4C  NC    107.58  3.000
 CYC  HAC2  CAC  HAC1  106.39  3.000
 CYC  HAC2  CAC  CBC   108.96  3.000
 CYC  HAC1  CAC  CBC   109.75  3.000
 CYC  HAC2  CAC  C3C   109.08  3.000
 CYC  HAC1  CAC  C3C   108.90  3.000
 CYC  CBC   CAC  C3C   113.52  3.000
 CYC  HBC3  CBC  HBC2  107.72  3.000
 CYC  HBC3  CBC  HBC1  107.19  3.000
 CYC  HBC2  CBC  HBC1  107.74  3.000
 CYC  HBC3  CBC  CAC   112.06  3.000
 CYC  HBC2  CBC  CAC   111.41  3.000
 CYC  HBC1  CBC  CAC   110.51  3.000
 CYC  HD    ND   C4D   121.72  3.000
 CYC  HD    ND   C1D   127.64  3.000
 CYC  C4D   ND   C1D   110.60  3.000
 CYC  C2D   C1D  ND    107.85  3.000
 CYC  C2D   C1D  CHD   130.68  3.000
 CYC  ND    C1D  CHD   121.41  3.000
 CYC  CMD   C2D  C3D   125.93  3.000
 CYC  CMD   C2D  C1D   126.88  3.000
 CYC  C3D   C2D  C1D   107.03  3.000
 CYC  CAD   C3D  C4D   126.32  3.000
 CYC  CAD   C3D  C2D   126.18  3.000
 CYC  C4D   C3D  C2D   107.50  3.000
 CYC  C3D   C4D  ND    107.01  3.000
 CYC  C3D   C4D  CHA   129.03  3.000
 CYC  ND    C4D  CHA   123.95  3.000
 CYC  HAD2  CAD  HAD1  106.30  3.000
 CYC  HAD2  CAD  CBD   109.51  3.000
 CYC  HAD1  CAD  CBD   110.08  3.000
 CYC  HAD2  CAD  C3D   109.37  3.000
 CYC  HAD1  CAD  C3D   110.46  3.000
 CYC  CBD   CAD  C3D   111.01  3.000
 CYC  HBD2  CBD  HBD1  106.56  3.000
 CYC  HBD2  CBD  CGD   107.52  3.000
 CYC  HBD1  CBD  CGD   107.73  3.000
 CYC  HBD2  CBD  CAD   109.26  3.000
 CYC  HBD1  CBD  CAD   110.54  3.000
 CYC  CGD   CBD  CAD   114.86  3.000
 CYC  O2D   CGD  O1D   122.97  3.000
 CYC  O2D   CGD  CBD   112.62  3.000
 CYC  O1D   CGD  CBD   124.40  3.000
 CYC  H2D   O2D  CGD   109.91  3.000
 CYC  HMD3  CMD  HMD2  107.44  3.000
 CYC  HMD3  CMD  HMD1  107.41  3.000
 CYC  HMD2  CMD  HMD1  106.54  3.000
 CYC  HMD3  CMD  C2D   111.54  3.000
 CYC  HMD2  CMD  C2D   110.67  3.000
 CYC  HMD1  CMD  C2D   112.95  3.000
 CYC  HHD   CHD  C1D   117.23  3.000
 CYC  HHD   CHD  C4C   117.42  3.000
 CYC  C1D   CHD  C4C   125.30  3.000
 CYC  HMC3  CMC  HMC2  108.25  3.000
 CYC  HMC3  CMC  HMC1  107.67  3.000
 CYC  HMC2  CMC  HMC1  107.81  3.000
 CYC  HMC3  CMC  C2C   110.95  3.000
 CYC  HMC2  CMC  C2C   111.09  3.000
 CYC  HMC1  CMC  C2C   110.92  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  C4D   CHA  C1A  NA      0.00   0.0  0
 CYC  CONST_17  C4D   CHA  C1A  C2A   180.00   0.0  0
 CYC  CONST_18  OB    C4B  NB   C1B   180.00   0.0  0
 CYC  CONST_19  OC    C1C  NC   C4C   180.00   0.0  0
 CYC  CONST_20  HD    ND   C1D  C2D   180.00   0.0  0
 CYC  CONST_21  HB    NB   C4B  C3B   180.00   0.0  0
 CYC  CONST_22  HC    NC   C1C  C2C   180.00   0.0  0
 CYC  CONST_23  HHA   CHA  C1A  NA    180.00   0.0  0
 CYC  CONST_24  H2A   O2A  CGA  CBA   180.00   0.0  0
 CYC  CONST_25  H2D   O2D  CGD  CBD   180.00   0.0  0
 CYC  Var_01    C3C   C4C  NC   C1C    -5.64  30.0  1
 CYC  Var_02    NB    C1B  CHB  C4A    -3.12   0.0  2
 CYC  Var_03    C1D   CHD  C4C  NC     -4.64   0.0  2
 CYC  Var_04    C1B   CHB  C4A  NA    143.71  30.0  2
 CYC  Var_05    ND    C4D  CHA  C1A     1.72  30.0  2
 CYC  Var_06    ND    C1D  CHD  C4C   137.52  30.0  2
 CYC  Var_07    CBA   CAA  C2A  C1A  -103.44  30.0  3
 CYC  Var_08    CBB   CAB  C3B  C2B   -98.39  30.0  3
 CYC  Var_09    CBD   CAD  C3D  C2D    79.86  30.0  2
 CYC  Var_10    HMA1  CMA  C3A  C2A   150.73  30.0  3
 CYC  Var_11    HMB1  CMB  C2B  C1B   173.11  30.0  3
 CYC  Var_12    HMD1  CMD  C2D  C1D    99.48  30.0  2
 CYC  Var_13    CGA   CBA  CAA  C2A    60.84  30.0  3
 CYC  Var_14    CGD   CBD  CAD  C3D  -174.53  30.0  3
 CYC  Var_15    HBB1  CBB  CAB  C3B  -179.02  30.0  3
 CYC  Var_16    HBC1  CBC  CAC  C3C  -175.93  30.0  3
 CYC  Var_17    O1A   CGA  CBA  CAA  -119.98  30.0  3
 CYC  Var_18    O1D   CGD  CBD  CAD   139.02  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-1  C4D  0.020
 CYC  plan-1  HHA  0.020
 CYC  plan-2  NC   0.020
 CYC  plan-2  C3C  0.020
 CYC  plan-2  C4C  0.020
 CYC  plan-2  C1D  0.020
 CYC  plan-2  CHD  0.020
 CYC  plan-2  HHD  0.020
 CYC  plan-3  C4A  0.020
 CYC  plan-3  CHB  0.020
 CYC  plan-3  NB   0.020
 CYC  plan-3  C1B  0.020
 CYC  plan-3  C2B  0.020
 CYC  plan-3  C3B  0.020
 CYC  plan-3  C4B  0.020
 CYC  plan-3  CMB  0.020
 CYC  plan-3  CAB  0.020
 CYC  plan-3  OB   0.020
 CYC  plan-3  HHB  0.020
 CYC  plan-3  HB   0.020
 CYC  plan-4  CHA  0.020
 CYC  plan-4  ND   0.020
 CYC  plan-4  C1D  0.020
 CYC  plan-4  C2D  0.020
 CYC  plan-4  C3D  0.020
 CYC  plan-4  C4D  0.020
 CYC  plan-4  CAD  0.020
 CYC  plan-4  HD   0.020
 CYC  plan-4  CMD  0.020
 CYC  plan-4  CHD  0.020
 CYC  plan-5  NC   0.020
 CYC  plan-5  C1C  0.020
 CYC  plan-5  C2C  0.020
 CYC  plan-5  C4C  0.020
 CYC  plan-5  OC   0.020
 CYC  plan-5  HC   0.020
 CYC  plan-6  CBA  0.020
 CYC  plan-6  CGA  0.020
 CYC  plan-6  O1A  0.020
 CYC  plan-6  O2A  0.020
 CYC  plan-6  H2A  0.020
 CYC  plan-7  CBD  0.020
 CYC  plan-7  CGD  0.020
 CYC  plan-7  O1D  0.020
 CYC  plan-7  O2D  0.020
 CYC  plan-7  H2D  0.020

