# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 14:43:04 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\C=C\4NC(=O)[C@H](C)C\4=C/C)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
 UYC  UYC  "3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid"  ligand  79  43  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UYC
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
 UYC  NB    N  NR15   0  -0.780   -4.7586  -23.5856  -17.5561
 UYC  OB    O  O      0  -0.453   -4.4477  -25.5398  -16.3768
 UYC  ND    N  N      0  -0.624   -7.3724  -24.6603  -20.5994
 UYC  C1A   C  CR5    0   0.341   -7.3852  -21.6742  -20.5161
 UYC  C1B   C  CR5    0   0.425   -4.0488  -22.4157  -17.7649
 UYC  C1C   C  CR5    0   0.561   -3.6472  -26.1460  -19.6511
 UYC  C1D   C  CR5    0   0.312   -7.7898  -25.9082  -20.7189
 UYC  C2A   C  CR5    0   0.042   -7.2734  -20.2771  -20.5134
 UYC  C2B   C  CR5    0   0.011   -2.7853  -22.5704  -17.0453
 UYC  C2C   C  CR15   0  -0.446   -3.5180  -27.5856  -19.1993
 UYC  C2D   C  CR5    0  -0.038   -9.1060  -25.9824  -21.3356
 UYC  C3A   C  CR5    0  -0.050   -6.1263  -19.9561  -19.7720
 UYC  C3B   C  CR5    0  -0.053   -2.7756  -23.7817  -16.4518
 UYC  C3C   C  CR5    0   0.064   -4.8921  -28.1640  -19.4628
 UYC  C3D   C  CR5    0   0.090   -9.4687  -24.6990  -21.6074
 UYC  C4A   C  CR5    0   0.386   -5.5716  -21.1587  -19.3117
 UYC  C4B   C  CR5    0   0.500   -4.0557  -24.4498  -16.7540
 UYC  C4C   C  CR5    0   0.474   -5.7442  -27.0682  -19.9334
 UYC  C4D   C  CR5    0   0.282   -8.3795  -23.8687  -21.1213
 UYC  CAB   C  CH2    0  -0.515   -1.7065  -24.4458  -15.6571
 UYC  CBB   C  CH3    0  -0.661   -0.8522  -25.3924  -16.5003
 UYC  CBC   C  CH3    0  -0.747   -6.5254  -30.1164  -19.4790
 UYC  CGD   C  C      0   0.410  -11.7252  -23.4750  -24.5566
 UYC  CHB   C  C1     0  -0.452   -4.4086  -21.3385  -18.4958
 UYC  CMA   C  CH3    0  -0.753   -5.6257  -18.5775  -19.4978
 UYC  CMB   C  CH3    0  -0.764   -1.7124  -21.5407  -17.0568
 UYC  CMC   C  CH3    0  -0.655   -2.3631  -28.2975  -19.8917
 UYC  CMD   C  CH3    0  -0.762   -9.8532  -27.2423  -21.6084
 UYC  NA    N  NR15   0  -0.770   -6.3511  -22.1677  -19.7755
 UYC  NC    N  NR15   0  -0.748   -4.9497  -25.9427  -19.9871
 UYC  O1D   O  OC    -1  -0.602  -12.7593  -23.2272  -23.9051
 UYC  O2D   O  O      0  -0.620  -11.5744  -23.3559  -25.7899
 UYC  HB    H  HNR5   0   0.401   -5.7396  -23.7167  -17.7439
 UYC  H2C   H  HCR5   0   0.304   -3.3261  -27.5638  -18.1202
 UYC  HAA1  H  HCH2   0   0.235   -8.2621  -18.4107  -20.5475
 UYC  HAA2  H  HCH2   0   0.237   -9.1879  -19.7026  -21.2710
 UYC  HAB1  H  HCH2   0   0.242   -2.1605  -25.0053  -14.8356
 UYC  HAB2  H  HCH2   0   0.244   -1.0655  -23.6931  -15.1949
 UYC  HAC1  H  H      0   0.259   -4.4085  -30.0855  -18.8979
 UYC  HAD1  H  HCH2   0   0.227  -11.0354  -23.2764  -21.8156
 UYC  HAD2  H  HCH2   0   0.232  -11.5122  -24.9218  -22.1384
 UYC  HBA1  H  HCH2   0   0.206   -6.6662  -18.4822  -22.4918
 UYC  HBA2  H  HCH2   0   0.223   -8.3122  -18.0418  -22.9134
 UYC  HBB1  H  HCH3   0   0.232   -0.0735  -25.8515  -15.8910
 UYC  HBB2  H  HCH3   0   0.232   -1.4536  -26.1932  -16.9313
 UYC  HBB3  H  HCH3   0   0.226   -0.3699  -24.8592  -17.3197
 UYC  HBC3  H  HCH3   0   0.262   -6.4751  -31.1643  -19.1925
 UYC  HBC2  H  HCH3   0   0.252   -7.3207  -29.6509  -18.8925
 UYC  HBC1  H  HCH3   0   0.253   -6.8356  -30.0757  -20.5259
 UYC  HBD2  H  HCH2   0   0.221  -10.1318  -24.8976  -24.2460
 UYC  HBD1  H  HCH2   0   0.225   -9.6823  -23.2454  -23.9283
 UYC  HHA   H  H      0   0.268   -9.1747  -21.9819  -21.6068
 UYC  HHB   H  H      0   0.271   -3.7325  -20.4939  -18.4584
 UYC  HHD   H  H      0   0.268   -7.5847  -28.0024  -20.3023
 UYC  HMA3  H  HCH3   0   0.245   -6.4140  -17.9461  -19.0835
 UYC  HMA2  H  HCH3   0   0.245   -4.8001  -18.5700  -18.7879
 UYC  HMA1  H  HCH3   0   0.245   -5.2762  -18.0894  -20.4099
 UYC  HMB1  H  HCH3   0   0.260   -0.8920  -21.8160  -16.3974
 UYC  HMB3  H  HCH3   0   0.258   -1.3028  -21.4133  -18.0603
 UYC  HMB2  H  HCH3   0   0.254   -2.0892  -20.5680  -16.7372
 UYC  HMC2  H  HCH3   0   0.245   -2.2720  -29.3216  -19.5327
 UYC  HMC3  H  HCH3   0   0.235   -2.5077  -28.3288  -20.9717
 UYC  HMC1  H  HCH3   0   0.242   -1.4214  -27.7906  -19.6836
 UYC  HMD3  H  HCH3   0   0.239   -9.9807  -27.8412  -20.7039
 UYC  HMD1  H  HCH3   0   0.249  -10.8462  -27.0377  -22.0068
 UYC  HMD2  H  HCH3   0   0.241   -9.3351  -27.8728  -22.3348
 UYC  H8    H  HNR5   0   0.424   -6.1922  -23.1647  -19.7222
 UYC  HC    H  HNR5   0   0.426   -5.3272  -25.0661  -20.3280
 UYC  CAA   C  CH2    0  -0.531   -8.1791  -19.2968  -21.1826
 UYC  CAD   C  CH2    0  -0.540  -10.7021  -24.2044  -22.2853
 UYC  CBA   C  CH2    0  -0.543   -7.6843  -18.8712  -22.5693
 UYC  CAC   C  C1     0  -0.306   -5.2073  -29.4477  -19.2630
 UYC  CBD   C  CH2    0  -0.579  -10.4879  -23.9728  -23.7803
 UYC  CGA   C  C      0   0.407   -7.7558  -20.0020  -23.6132
 UYC  CHA   C  C1     0  -0.464   -8.3637  -22.5021  -21.1142
 UYC  CHD   C  C1     0  -0.522   -7.0503  -27.0660  -20.3003
 UYC  O1A   O  OC    -1  -0.606   -8.8729  -20.5496  -23.7491
 UYC  O2A   O  O      0  -0.604   -6.7164  -20.2674  -24.2462
 UYC  OC    O  O      0  -0.443   -2.7682  -25.3148  -19.7194

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
 UYC  O2D  CGD   deloc     1.248  0.020  1.248
 UYC  CGD  O1D   deloc     1.247  0.020  1.247
 UYC  CGD  CBD   single    1.543  0.020  1.543
 UYC  O2A  CGA   deloc     1.246  0.020  1.246
 UYC  CBD  CAD   single    1.528  0.020  1.528
 UYC  O1A  CGA   deloc     1.251  0.020  1.251
 UYC  CGA  CBA   single    1.541  0.020  1.541
 UYC  CBA  CAA   single    1.533  0.020  1.533
 UYC  CAD  C3D   single    1.492  0.020  1.492
 UYC  CMD  C2D   single    1.490  0.020  1.490
 UYC  C3D  C2D   double    1.361  0.020  1.361
 UYC  C3D  C4D   single    1.453  0.020  1.453
 UYC  C2D  C1D   single    1.455  0.020  1.455
 UYC  CAA  C2A   single    1.493  0.020  1.493
 UYC  CHA  C4D   double    1.367  0.020  1.367
 UYC  CHA  C1A   single    1.414  0.020  1.414
 UYC  C4D  ND    single    1.383  0.020  1.383
 UYC  C1D  ND    double    1.321  0.020  1.321
 UYC  C1D  CHD   single    1.436  0.020  1.436
 UYC  C2A  C1A   aromatic  1.401  0.020  1.401
 UYC  C2A  C3A   aromatic  1.403  0.020  1.403
 UYC  C1A  NA    aromatic  1.364  0.020  1.364
 UYC  CHD  C4C   double    1.357  0.020  1.357
 UYC  CMC  C2C   single    1.523  0.020  1.523
 UYC  NC   C4C   single    1.379  0.020  1.379
 UYC  NC   C1C   single    1.360  0.020  1.360
 UYC  C4C  C3C   single    1.466  0.020  1.466
 UYC  C3A  CMA   single    1.492  0.020  1.492
 UYC  C3A  C4A   aromatic  1.402  0.020  1.402
 UYC  NA   C4A   aromatic  1.357  0.020  1.357
 UYC  C1C  OC    double    1.212  0.020  1.212
 UYC  C1C  C2C   single    1.514  0.020  1.514
 UYC  C3C  C2C   single    1.514  0.020  1.514
 UYC  C3C  CAC   double    1.337  0.020  1.337
 UYC  CBC  CAC   single    1.494  0.020  1.494
 UYC  C4A  CHB   single    1.432  0.020  1.432
 UYC  CHB  C1B   double    1.351  0.020  1.351
 UYC  C1B  NB    single    1.384  0.020  1.384
 UYC  C1B  C2B   single    1.462  0.020  1.462
 UYC  NB   C4B   single    1.373  0.020  1.373
 UYC  C2B  CMB   single    1.487  0.020  1.487
 UYC  C2B  C3B   double    1.349  0.020  1.349
 UYC  C4B  OB    double    1.218  0.020  1.218
 UYC  C4B  C3B   single    1.475  0.020  1.475
 UYC  CBB  CAB   single    1.529  0.020  1.529
 UYC  C3B  CAB   single    1.489  0.020  1.489
 UYC  NB   HB    single    0.860  0.020  1.020
 UYC  C2C  H2C   single    0.970  0.020  1.090
 UYC  CAA  HAA1  single    0.970  0.020  1.090
 UYC  CAA  HAA2  single    0.970  0.020  1.090
 UYC  CAB  HAB1  single    0.970  0.020  1.090
 UYC  CAB  HAB2  single    0.970  0.020  1.090
 UYC  CAC  HAC1  single    0.930  0.020  1.080
 UYC  CAD  HAD1  single    0.970  0.020  1.090
 UYC  CAD  HAD2  single    0.970  0.020  1.090
 UYC  CBA  HBA1  single    0.970  0.020  1.090
 UYC  CBA  HBA2  single    0.970  0.020  1.090
 UYC  CBB  HBB1  single    0.970  0.020  1.090
 UYC  CBB  HBB2  single    0.970  0.020  1.090
 UYC  CBB  HBB3  single    0.970  0.020  1.090
 UYC  CBC  HBC3  single    0.970  0.020  1.090
 UYC  CBC  HBC2  single    0.970  0.020  1.090
 UYC  CBC  HBC1  single    0.970  0.020  1.090
 UYC  CBD  HBD2  single    0.970  0.020  1.090
 UYC  CBD  HBD1  single    0.970  0.020  1.090
 UYC  CHA  HHA   single    0.930  0.020  1.080
 UYC  CHB  HHB   single    0.930  0.020  1.080
 UYC  CHD  HHD   single    0.930  0.020  1.080
 UYC  CMA  HMA3  single    0.970  0.020  1.090
 UYC  CMA  HMA2  single    0.970  0.020  1.090
 UYC  CMA  HMA1  single    0.970  0.020  1.090
 UYC  CMB  HMB1  single    0.970  0.020  1.090
 UYC  CMB  HMB3  single    0.970  0.020  1.090
 UYC  CMB  HMB2  single    0.970  0.020  1.090
 UYC  CMC  HMC2  single    0.970  0.020  1.090
 UYC  CMC  HMC3  single    0.970  0.020  1.090
 UYC  CMC  HMC1  single    0.970  0.020  1.090
 UYC  CMD  HMD3  single    0.970  0.020  1.090
 UYC  CMD  HMD1  single    0.970  0.020  1.090
 UYC  CMD  HMD2  single    0.970  0.020  1.090
 UYC  NA   H8    single    0.860  0.020  1.020
 UYC  NC   HC    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
 UYC  HB    NB   C4B   121.71  3.000
 UYC  HB    NB   C1B   125.54  3.000
 UYC  C4B   NB   C1B   110.95  3.000
 UYC  C4D   ND   C1D   106.04  3.000
 UYC  NA    C1A  CHA   122.83  3.000
 UYC  NA    C1A  C2A   107.40  3.000
 UYC  CHA   C1A  C2A   129.75  3.000
 UYC  CHB   C1B  C2B   125.51  3.000
 UYC  C2B   C1B  NB    106.23  3.000
 UYC  CHB   C1B  NB    128.25  3.000
 UYC  OC    C1C  NC    125.32  3.000
 UYC  OC    C1C  C2C   127.38  3.000
 UYC  NC    C1C  C2C   107.30  3.000
 UYC  CHD   C1D  C2D   123.23  3.000
 UYC  CHD   C1D  ND    124.92  3.000
 UYC  C2D   C1D  ND    111.85  3.000
 UYC  CAA   C2A  C3A   125.63  3.000
 UYC  C3A   C2A  C1A   107.12  3.000
 UYC  CAA   C2A  C1A   127.25  3.000
 UYC  CMB   C2B  C3B   128.32  3.000
 UYC  C3B   C2B  C1B   108.52  3.000
 UYC  CMB   C2B  C1B   123.12  3.000
 UYC  H2C   C2C  CMC   108.91  3.000
 UYC  H2C   C2C  C3C   109.74  3.000
 UYC  CMC   C2C  C3C   115.50  3.000
 UYC  H2C   C2C  C1C   106.84  3.000
 UYC  C3C   C2C  C1C   103.52  3.000
 UYC  CMC   C2C  C1C   111.92  3.000
 UYC  CMD   C2D  C3D   128.84  3.000
 UYC  C3D   C2D  C1D   106.11  3.000
 UYC  CMD   C2D  C1D   125.04  3.000
 UYC  CMA   C3A  C4A   126.83  3.000
 UYC  C4A   C3A  C2A   107.49  3.000
 UYC  CMA   C3A  C2A   125.65  3.000
 UYC  CAB   C3B  C4B   122.04  3.000
 UYC  CAB   C3B  C2B   129.84  3.000
 UYC  C4B   C3B  C2B   108.08  3.000
 UYC  CAC   C3C  C4C   128.96  3.000
 UYC  CAC   C3C  C2C   123.70  3.000
 UYC  C4C   C3C  C2C   107.33  3.000
 UYC  CAD   C3D  C4D   125.61  3.000
 UYC  C4D   C3D  C2D   105.80  3.000
 UYC  CAD   C3D  C2D   128.58  3.000
 UYC  NA    C4A  CHB   124.62  3.000
 UYC  CHB   C4A  C3A   128.02  3.000
 UYC  NA    C4A  C3A   107.36  3.000
 UYC  C3B   C4B  OB    128.39  3.000
 UYC  C3B   C4B  NB    106.20  3.000
 UYC  OB    C4B  NB    125.41  3.000
 UYC  NC    C4C  CHD   122.88  3.000
 UYC  NC    C4C  C3C   106.72  3.000
 UYC  CHD   C4C  C3C   130.37  3.000
 UYC  CHA   C4D  C3D   125.57  3.000
 UYC  CHA   C4D  ND    124.18  3.000
 UYC  C3D   C4D  ND    110.18  3.000
 UYC  HAB2  CAB  HAB1  106.19  3.000
 UYC  HAB2  CAB  CBB   109.42  3.000
 UYC  HAB1  CAB  CBB   109.26  3.000
 UYC  HAB2  CAB  C3B   109.89  3.000
 UYC  HAB1  CAB  C3B   109.35  3.000
 UYC  CBB   CAB  C3B   112.53  3.000
 UYC  HBB3  CBB  HBB2  107.83  3.000
 UYC  HBB3  CBB  HBB1  108.06  3.000
 UYC  HBB2  CBB  HBB1  107.79  3.000
 UYC  HBB3  CBB  CAB   111.03  3.000
 UYC  HBB2  CBB  CAB   111.39  3.000
 UYC  HBB1  CBB  CAB   110.59  3.000
 UYC  HBC1  CBC  HBC2  106.97  3.000
 UYC  HBC1  CBC  HBC3  107.55  3.000
 UYC  HBC2  CBC  HBC3  107.63  3.000
 UYC  HBC1  CBC  CAC   111.86  3.000
 UYC  HBC2  CBC  CAC   111.96  3.000
 UYC  HBC3  CBC  CAC   110.63  3.000
 UYC  O2D   CGD  O1D   126.69  3.000
 UYC  O1D   CGD  CBD   117.79  3.000
 UYC  O2D   CGD  CBD   115.52  3.000
 UYC  HHB   CHB  C4A   115.41  3.000
 UYC  HHB   CHB  C1B   115.93  3.000
 UYC  C4A   CHB  C1B   128.67  3.000
 UYC  HMA1  CMA  HMA2  107.39  3.000
 UYC  HMA1  CMA  HMA3  106.84  3.000
 UYC  HMA2  CMA  HMA3  107.23  3.000
 UYC  HMA1  CMA  C3A   111.52  3.000
 UYC  HMA2  CMA  C3A   112.37  3.000
 UYC  HMA3  CMA  C3A   111.21  3.000
 UYC  HMB2  CMB  HMB3  107.15  3.000
 UYC  HMB2  CMB  HMB1  107.97  3.000
 UYC  HMB3  CMB  HMB1  107.69  3.000
 UYC  HMB2  CMB  C2B   111.46  3.000
 UYC  HMB3  CMB  C2B   111.02  3.000
 UYC  HMB1  CMB  C2B   111.36  3.000
 UYC  HMC1  CMC  HMC3  108.50  3.000
 UYC  HMC1  CMC  HMC2  107.59  3.000
 UYC  HMC3  CMC  HMC2  108.10  3.000
 UYC  HMC1  CMC  C2C   110.56  3.000
 UYC  HMC3  CMC  C2C   111.30  3.000
 UYC  HMC2  CMC  C2C   110.68  3.000
 UYC  HMD2  CMD  HMD1  107.31  3.000
 UYC  HMD2  CMD  HMD3  106.83  3.000
 UYC  HMD1  CMD  HMD3  107.43  3.000
 UYC  HMD2  CMD  C2D   111.83  3.000
 UYC  HMD1  CMD  C2D   111.43  3.000
 UYC  HMD3  CMD  C2D   111.75  3.000
 UYC  H8    NA   C4A   128.69  3.000
 UYC  H8    NA   C1A   120.30  3.000
 UYC  C4A   NA   C1A   110.61  3.000
 UYC  HC    NC   C4C   120.30  3.000
 UYC  HC    NC   C1C   124.67  3.000
 UYC  C4C   NC   C1C   114.85  3.000
 UYC  HAA2  CAA  HAA1  106.16  3.000
 UYC  HAA2  CAA  CBA   109.18  3.000
 UYC  HAA1  CAA  CBA   108.97  3.000
 UYC  HAA2  CAA  C2A   110.67  3.000
 UYC  HAA1  CAA  C2A   108.53  3.000
 UYC  CBA   CAA  C2A   113.08  3.000
 UYC  HAD2  CAD  HAD1  105.90  3.000
 UYC  HAD2  CAD  CBD   109.59  3.000
 UYC  HAD1  CAD  CBD   109.56  3.000
 UYC  HAD2  CAD  C3D   109.53  3.000
 UYC  HAD1  CAD  C3D   109.79  3.000
 UYC  CBD   CAD  C3D   112.27  3.000
 UYC  HBA2  CBA  HBA1  106.67  3.000
 UYC  HBA2  CBA  CGA   108.43  3.000
 UYC  HBA1  CBA  CGA   110.65  3.000
 UYC  HBA2  CBA  CAA   108.02  3.000
 UYC  HBA1  CBA  CAA   109.60  3.000
 UYC  CGA   CBA  CAA   113.22  3.000
 UYC  HAC1  CAC  CBC   115.79  3.000
 UYC  HAC1  CAC  C3C   116.16  3.000
 UYC  CBC   CAC  C3C   128.05  3.000
 UYC  HBD1  CBD  HBD2  105.32  3.000
 UYC  HBD1  CBD  CGD   107.91  3.000
 UYC  HBD2  CBD  CGD   108.61  3.000
 UYC  HBD1  CBD  CAD   109.63  3.000
 UYC  HBD2  CBD  CAD   109.49  3.000
 UYC  CGD   CBD  CAD   115.38  3.000
 UYC  O2A   CGA  O1A   126.62  3.000
 UYC  O1A   CGA  CBA   115.86  3.000
 UYC  O2A   CGA  CBA   117.51  3.000
 UYC  HHA   CHA  C4D   118.01  3.000
 UYC  HHA   CHA  C1A   115.44  3.000
 UYC  C4D   CHA  C1A   126.55  3.000
 UYC  HHD   CHD  C4C   118.44  3.000
 UYC  HHD   CHD  C1D   116.39  3.000
 UYC  C4C   CHD  C1D   125.16  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
 UYC  CONST_01  C4A   C3A  C2A  C1A     0.00   0.0  0
 UYC  CONST_02  C3A   C4A  NA   C1A     0.00   0.0  0
 UYC  CONST_03  C4A   NA   C1A  C2A     0.00   0.0  0
 UYC  CONST_04  NA    C4A  C3A  C2A     0.00   0.0  0
 UYC  CONST_05  NA    C1A  C2A  C3A     0.00   0.0  0
 UYC  CONST_06  C3B   C4B  NB   C1B     0.00   0.0  0
 UYC  CONST_07  C4C   NC   C1C  C2C     0.00   0.0  0
 UYC  CONST_08  CMA   C3A  C2A  C1A   180.00   0.0  0
 UYC  CONST_09  CHB   C4A  NA   C1A   180.00   0.0  0
 UYC  CONST_10  CHB   C4A  C3A  C2A   180.00   0.0  0
 UYC  CONST_11  CHA   C1A  C2A  C3A   180.00   0.0  0
 UYC  CONST_12  CAA   C2A  C3A  C4A   180.00   0.0  0
 UYC  CONST_13  CHA   C1A  NA   C4A   180.00   0.0  0
 UYC  CONST_14  NA    C1A  C2A  CAA   180.00   0.0  0
 UYC  CONST_15  NA    C4A  C3A  CMA   180.00   0.0  0
 UYC  CONST_16  C1B   NB   C4B  OB    180.00   0.0  0
 UYC  CONST_17  OC    C1C  NC   C4C   180.00   0.0  0
 UYC  CONST_18  H8    NA   C1A  C2A   180.00   0.0  0
 UYC  CONST_19  H8    NA   C4A  C3A   180.00   0.0  0
 UYC  CONST_20  HC    NC   C1C  C2C   180.00   0.0  0
 UYC  CONST_21  HB    NB   C4B  C3B   180.00   0.0  0
 UYC  CONST_22  HB    NB   C4B  OB      0.00   0.0  0
 UYC  CONST_23  HC    NC   C1C  OC      0.00   0.0  0
 UYC  Var_01    C2D   C3D  C4D  ND      1.48  30.0  1
 UYC  Var_02    C3D   C2D  C1D  ND      0.83  30.0  1
 UYC  Var_03    C3C   C4C  NC   C1C     2.01  30.0  1
 UYC  Var_04    C4D   C3D  C2D  C1D    -1.33  30.0  1
 UYC  Var_05    C3D   C4D  ND   C1D    -0.95  30.0  1
 UYC  Var_06    NC    C4C  C3C  C2C     1.60  30.0  1
 UYC  Var_07    C4D   ND   C1D  C2D     0.10  30.0  1
 UYC  Var_08    C4A   CHB  C1B  NB     -4.46   0.0  2
 UYC  Var_09    C1A   CHA  C4D  ND     -4.14   0.0  2
 UYC  Var_10    C3D   C4D  CHA  C1A   172.54   0.0  2
 UYC  Var_11    NC    C4C  CHD  C1D    -3.36   0.0  2
 UYC  Var_12    C3C   C4C  CHD  C1D   178.46   0.0  2
 UYC  Var_13    C4A   CHB  C1B  C2B   174.40   0.0  2
 UYC  Var_14    CAD   C3D  C4D  ND   -177.41  30.0  1
 UYC  Var_15    CMD   C2D  C1D  ND   -179.93  30.0  1
 UYC  Var_16    C4C   CHD  C1D  ND    -11.61  30.0  2
 UYC  Var_17    C3A   C4A  CHB  C1B   161.22  30.0  1
 UYC  Var_18    NA    C4A  CHB  C1B   -18.32  30.0  1
 UYC  Var_19    CHD   C4C  NC   C1C  -176.55  30.0  1
 UYC  Var_20    CAD   C3D  C2D  C1D   177.52  30.0  1
 UYC  Var_21    CHA   C4D  ND   C1D   176.17  30.0  1
 UYC  Var_22    C4D   CHA  C1A  C2A   177.14  30.0  1
 UYC  Var_23    CHD   C4C  C3C  C2C  -180.00  30.0  1
 UYC  Var_24    CHA   C4D  C3D  C2D  -175.60  30.0  1
 UYC  Var_25    C4C   CHD  C1D  C2D   168.28  30.0  2
 UYC  Var_26    CHD   C1D  C2D  C3D  -179.07  30.0  1
 UYC  Var_27    CMD   C2D  C3D  C4D   179.47  30.0  1
 UYC  Var_28    NA    C1A  CHA  C4D    -4.51  30.0  2
 UYC  Var_29    CHD   C1D  ND   C4D   180.00  30.0  1
 UYC  Var_30    NC    C4C  C3C  CAC  -179.29  30.0  1
 UYC  Var_31    HC    NC   C4C  C3C   177.35  30.0  1
 UYC  Var_32    CBC   CAC  C3C  C2C   179.50   0.0  2
 UYC  Var_33    CBC   CAC  C3C  C4C     0.52   0.0  2
 UYC  Var_34    CBA   CAA  C2A  C1A   -94.98  30.0  1
 UYC  Var_35    CBB   CAB  C3B  C2B   -95.82  30.0  3
 UYC  Var_36    CBD   CAD  C3D  C2D   -95.13  30.0  3
 UYC  Var_37    CBA   CAA  C2A  C3A    84.03  30.0  1
 UYC  Var_38    CBB   CAB  C3B  C4B    81.79  30.0  3
 UYC  Var_39    CBD   CAD  C3D  C4D    83.51  30.0  3
 UYC  Var_40    CHD   C4C  C3C  CAC    -0.89  30.0  1
 UYC  Var_41    CMD   C2D  C3D  CAD    -1.68  30.0  1
 UYC  Var_42    CHA   C4D  C3D  CAD     5.51  30.0  1
 UYC  Var_43    CMD   C2D  C1D  CHD     0.17  30.0  1
 UYC  Var_44    HHB   CHB  C1B  NB    175.19   0.0  2
 UYC  Var_45    HHA   CHA  C4D  ND    176.15   0.0  2
 UYC  Var_46    HHB   CHB  C1B  C2B    -5.96   0.0  2
 UYC  Var_47    HAC1  CAC  C3C  C2C    -0.46   0.0  2
 UYC  Var_48    HHD   CHD  C4C  C3C    -2.84   0.0  2
 UYC  Var_49    HHA   CHA  C4D  C3D    -7.17   0.0  2
 UYC  Var_50    HAC1  CAC  C3C  C4C  -179.44   0.0  2
 UYC  Var_51    HHD   CHD  C4C  NC    175.34   0.0  2
 UYC  Var_52    HHD   CHD  C1D  ND    169.67  30.0  2
 UYC  Var_53    HAA1  CAA  C2A  C1A   143.99  30.0  1
 UYC  Var_54    HAA2  CAA  C2A  C1A    27.88  30.0  1
 UYC  Var_55    HMB1  CMB  C2B  C1B   175.51  30.0  3
 UYC  Var_56    HMB3  CMB  C2B  C1B   -64.50  30.0  3
 UYC  Var_57    HMB2  CMB  C2B  C1B    54.88  30.0  3
 UYC  Var_58    HMD3  CMD  C2D  C1D    55.55  30.0  3
 UYC  Var_59    HMD1  CMD  C2D  C1D   175.75  30.0  3
 UYC  Var_60    HMD2  CMD  C2D  C1D   -64.15  30.0  3
 UYC  Var_61    HHA   CHA  C1A  C2A    -3.14  30.0  1
 UYC  Var_62    HMA3  CMA  C3A  C2A    51.80  30.0  2
 UYC  Var_63    HMA2  CMA  C3A  C2A   172.02  30.0  2
 UYC  Var_64    HMA1  CMA  C3A  C2A   -67.34  30.0  2
 UYC  Var_65    HAB1  CAB  C3B  C2B   142.57  30.0  3
 UYC  Var_66    HAB2  CAB  C3B  C2B    26.38  30.0  3
 UYC  Var_67    HAD1  CAD  C3D  C2D   142.74  30.0  3
 UYC  Var_68    HAD2  CAD  C3D  C2D    26.86  30.0  3
 UYC  Var_69    HHD   CHD  C1D  C2D   -10.44  30.0  2
 UYC  Var_70    HAA1  CAA  C2A  C3A   -37.01  30.0  1
 UYC  Var_71    HAA2  CAA  C2A  C3A  -153.12  30.0  1
 UYC  Var_72    HHB   CHB  C4A  C3A   -18.43  30.0  2
 UYC  Var_73    HMB1  CMB  C2B  C3B    -7.14  30.0  3
 UYC  Var_74    HMB3  CMB  C2B  C3B   112.84  30.0  3
 UYC  Var_75    HMB2  CMB  C2B  C3B  -127.78  30.0  3
 UYC  Var_76    HMD3  CMD  C2D  C3D  -125.39  30.0  3
 UYC  Var_77    HMD1  CMD  C2D  C3D    -5.19  30.0  3
 UYC  Var_78    HMD2  CMD  C2D  C3D   114.91  30.0  3
 UYC  Var_79    HMA3  CMA  C3A  C4A  -126.16  30.0  2
 UYC  Var_80    HMA2  CMA  C3A  C4A    -5.94  30.0  2
 UYC  Var_81    HMA1  CMA  C3A  C4A   114.70  30.0  2
 UYC  Var_82    HAB1  CAB  C3B  C4B   -39.82  30.0  3
 UYC  Var_83    HAB2  CAB  C3B  C4B  -156.01  30.0  3
 UYC  Var_84    HAD1  CAD  C3D  C4D   -38.62  30.0  3
 UYC  Var_85    HAD2  CAD  C3D  C4D  -154.51  30.0  3
 UYC  Var_86    HC    NC   C4C  CHD    -1.20  30.0  1
 UYC  Var_87    HHA   CHA  C1A  NA    175.21  30.0  1
 UYC  Var_88    HHB   CHB  C4A  NA    162.03  30.0  2
 UYC  Var_89    CGA   CBA  CAA  C2A    68.88  30.0  2
 UYC  Var_90    CGD   CBD  CAD  C3D   179.33  30.0  1
 UYC  Var_91    HBA1  CBA  CAA  C2A   -55.18  30.0  2
 UYC  Var_92    HBA2  CBA  CAA  C2A  -171.03  30.0  2
 UYC  Var_93    HBB1  CBB  CAB  C3B   179.32  30.0  3
 UYC  Var_94    HBB2  CBB  CAB  C3B   -60.83  30.0  3
 UYC  Var_95    HBB3  CBB  CAB  C3B    59.37  30.0  3
 UYC  Var_96    HBC3  CBC  CAC  C3C  -177.98  30.0  3
 UYC  Var_97    HBC2  CBC  CAC  C3C   -57.93  30.0  3
 UYC  Var_98    HBC1  CBC  CAC  C3C    62.13  30.0  3
 UYC  Var_99    HBD2  CBD  CAD  C3D    56.46  30.0  1
 UYC  Var_100   HBD1  CBD  CAD  C3D   -58.62  30.0  1
 UYC  Var_101   O2A   CGA  CBA  CAA  -126.77  30.0  2
 UYC  Var_102   O1A   CGA  CBA  CAA    54.23  30.0  2
 UYC  Var_103   O2D   CGD  CBD  CAD  -176.19  30.0  3
 UYC  Var_104   O1D   CGD  CBD  CAD     4.20  30.0  3
 UYC  Var_105   HAA1  CAA  CBA  CGA  -170.34  30.0  3
 UYC  Var_106   HAA2  CAA  CBA  CGA   -54.80  30.0  3
 UYC  Var_107   HAD1  CAD  CBD  CGD   -58.42  30.0  3
 UYC  Var_108   HAD2  CAD  CBD  CGD    57.37  30.0  3
 UYC  Var_109   HBA1  CBA  CGA  O1A   177.72  30.0  3
 UYC  Var_110   HBA2  CBA  CGA  O1A   -65.62  30.0  3
 UYC  Var_111   HBD2  CBD  CGD  O1D   127.54  30.0  3
 UYC  Var_112   HBD1  CBD  CGD  O1D  -118.77  30.0  3
 UYC  Var_113   HBA1  CBA  CGA  O2A    -3.29  30.0  3
 UYC  Var_114   HBA2  CBA  CGA  O2A   113.38  30.0  3
 UYC  Var_115   HBD2  CBD  CGD  O2D   -52.85  30.0  3
 UYC  Var_116   HBD1  CBD  CGD  O2D    60.85  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
 UYC  chir_01  C2C  CMC  C1C  C3C  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
 UYC  plan-1  NB    0.020
 UYC  plan-1  OB    0.020
 UYC  plan-1  C1B   0.020
 UYC  plan-1  C2B   0.020
 UYC  plan-1  C3B   0.020
 UYC  plan-1  C4A   0.020
 UYC  plan-1  C4B   0.020
 UYC  plan-1  CAB   0.020
 UYC  plan-1  CHB   0.020
 UYC  plan-1  CMB   0.020
 UYC  plan-1  HB    0.020
 UYC  plan-1  HHB   0.020
 UYC  plan-2  ND    0.020
 UYC  plan-2  C1A   0.020
 UYC  plan-2  C3D   0.020
 UYC  plan-2  C4D   0.020
 UYC  plan-2  HHA   0.020
 UYC  plan-2  CHA   0.020
 UYC  plan-3  C1D   0.020
 UYC  plan-3  C3C   0.020
 UYC  plan-3  C4C   0.020
 UYC  plan-3  NC    0.020
 UYC  plan-3  HHD   0.020
 UYC  plan-3  CHD   0.020
 UYC  plan-4  C2C   0.020
 UYC  plan-4  C3C   0.020
 UYC  plan-4  C4C   0.020
 UYC  plan-4  CBC   0.020
 UYC  plan-4  HAC1  0.020
 UYC  plan-4  CAC   0.020
 UYC  plan-5  C1A   0.020
 UYC  plan-5  C2A   0.020
 UYC  plan-5  C3A   0.020
 UYC  plan-5  C4A   0.020
 UYC  plan-5  CHB   0.020
 UYC  plan-5  CMA   0.020
 UYC  plan-5  NA    0.020
 UYC  plan-5  H8    0.020
 UYC  plan-5  CAA   0.020
 UYC  plan-5  CHA   0.020
 UYC  plan-6  C1C   0.020
 UYC  plan-6  C2C   0.020
 UYC  plan-6  C4C   0.020
 UYC  plan-6  NC    0.020
 UYC  plan-6  HC    0.020
 UYC  plan-6  OC    0.020
 UYC  plan-7  CGD   0.020
 UYC  plan-7  O1D   0.020
 UYC  plan-7  O2D   0.020
 UYC  plan-7  CBD   0.020
 UYC  plan-8  CBA   0.020
 UYC  plan-8  CGA   0.020
 UYC  plan-8  O1A   0.020
 UYC  plan-8  O2A   0.020

