# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 19:34:46 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(C)c([nH]c1Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(\C=C5/NC(=O)C(=C5C)C=C)[C@@H](C)[C@@H]4CCC(O)=O)C=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
 RCC  RCC  '3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid'  ligand  83  46  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RCC
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
 RCC  NA    N  N      0  -0.512   1.2532   0.8978   0.0104
 RCC  NB    N  NR15   0  -0.775  -0.2508   3.0884  -0.9169
 RCC  OB    O  O      0  -0.424  -1.8864   3.6605  -2.4190
 RCC  NC    N  NR15   0  -0.667  -4.8208  -1.9625  -0.0139
 RCC  ND    N  NR15   0  -0.717  -0.9945  -0.8111  -1.0707
 RCC  C1A   C  CR5    0   0.382   1.9777  -0.2820   0.0389
 RCC  C1B   C  CR5    0   0.478   0.4211   3.6903   0.1140
 RCC  C1C   C  CR5    0   0.174  -5.4245  -1.6373   1.1721
 RCC  C1D   C  CR5    0   0.325  -2.0230  -1.5839  -1.5822
 RCC  O1D   O  O      0  -0.430   1.8687  -3.2111   1.7971
 RCC  C2A   C  CR15   0  -0.355   3.3318  -0.0744   0.6688
 RCC  C2B   C  CR5    0   0.015  -0.1300   5.0380   0.2508
 RCC  C2C   C  CR5    0   0.010  -5.1127  -0.3113   1.4518
 RCC  C2D   C  CR5    0  -0.066  -1.5707  -2.8684  -1.7701
 RCC  O2D   O  O2     0  -0.441   3.5310  -4.1563   0.6423
 RCC  C3A   C  CR15   0  -0.324   3.1357   1.2863   1.3695
 RCC  C3B   C  CR5    0  -0.073  -1.0962   5.1965  -0.6859
 RCC  C3C   C  CR5    0  -0.015  -4.2954   0.1530   0.3980
 RCC  C3D   C  CR55   0  -0.058  -0.2086  -2.8515  -1.3471
 RCC  C4A   C  CR5    0   0.376   1.8837   1.7941   0.7009
 RCC  C4B   C  CR5    0   0.531  -1.1747   3.9338  -1.4772
 RCC  C4C   C  CR5    0   0.361  -4.1465  -0.9022  -0.4949
 RCC  C4D   C  CR55   0   0.342   0.0982  -1.5707  -0.9294
 RCC  CAA   C  CH2    0  -0.404   4.4603  -0.0589  -0.3693
 RCC  CAB   C  C1     0  -0.250  -1.9131   6.3720  -0.9029
 RCC  CAD   C  CR5    0   0.326   0.9390  -3.6950  -1.1649
 RCC  CBA   C  CH2    0  -0.591   5.8345   0.0053   0.2764
 RCC  CBB   C  C2     0  -0.527  -2.8830   6.5191  -1.8091
 RCC  CBC   C  CH3    0  -0.662  -2.5862   1.7787   1.3097
 RCC  CBD   C  CR15   0  -0.669   2.0583  -2.7842  -0.5578
 RCC  OBD   O  O      0  -0.408   1.0882  -4.8773  -1.3867
 RCC  CED   C  CH3    0  -0.425   3.9870  -4.8445   1.8097
 RCC  CGA   C  C      0   0.416   7.0268   0.0125  -0.6978
 RCC  CGD   C  C      0   0.611   2.4658  -3.3854   0.7659
 RCC  CHA   C  CR5    0  -0.024   1.4318  -1.4159  -0.4343
 RCC  CHB   C  C1     0  -0.477   1.4122   3.1414   0.8521
 RCC  CMA   C  CH3    0  -0.658   2.9401   1.1687   2.8810
 RCC  CMB   C  CH3    0  -0.760   0.3413   5.9904   1.2880
 RCC  CMC   C  CH3    0  -0.759  -5.5553   0.4842   2.6339
 RCC  HNB   H  HNR5   0   0.415  -0.0090   2.1696  -1.2580
 RCC  HNC   H  HNR5   0   0.407  -4.8912  -2.8651  -0.4574
 RCC  HND   H  HNR5   0   0.398  -1.0533   0.1644  -0.8310
 RCC  H2A   H  HCR5   0   0.258   3.5376  -0.8572   1.4054
 RCC  H3A   H  HCR5   0   0.275   3.9685   1.9688   1.1764
 RCC  HAA   H  HCH2   0   0.231   4.3953  -0.9556  -0.9906
 RCC  HAAA  H  HCH2   0   0.223   4.3135   0.7872  -1.0469
 RCC  HAB   H  H      0   0.253  -1.6986   7.2101  -0.2491
 RCC  HAC   H  HCH2   0   0.230  -3.3190   1.6898  -0.7201
 RCC  HACA  H  HCH2   0   0.248  -4.4808   2.2723   0.4303
 RCC  HBA   H  HCH2   0   0.229   5.9153   0.8909   0.9169
 RCC  HBAA  H  HCH2   0   0.224   5.9540  -0.8446   0.9588
 RCC  HBB   H  H      0   0.252  -3.4241   7.4532  -1.8715
 RCC  HBBA  H  H      0   0.257  -3.1665   5.7419  -2.5022
 RCC  HBC   H  HCH3   0   0.239  -2.9464   1.6485   2.3303
 RCC  HBCA  H  HCH3   0   0.210  -1.7438   1.0981   1.1778
 RCC  HBCB  H  HCH3   0   0.229  -2.2073   2.7975   1.2262
 RCC  HBD   H  HCR5   0   0.328   2.9055  -2.7858  -1.2492
 RCC  HED   H  HCH3   0   0.255   4.8472  -5.4269   1.4939
 RCC  HEDA  H  HCH3   0   0.242   4.2890  -4.1438   2.5877
 RCC  HEDB  H  HCH3   0   0.243   3.2203  -5.5114   2.2024
 RCC  HHB   H  H      0   0.280   1.8984   3.7681   1.5878
 RCC  HHC   H  H      0   0.183  -6.6600  -2.1741   2.8339
 RCC  HMA   H  HCH3   0   0.249   3.8546   0.8094   3.3526
 RCC  HMAA  H  HCH3   0   0.242   2.6920   2.1299   3.3326
 RCC  HMAB  H  HCH3   0   0.234   2.1398   0.4667   3.1197
 RCC  HMB   H  HCH3   0   0.267   1.3896   6.2493   1.1292
 RCC  HMBA  H  HCH3   0   0.265  -0.2341   6.9128   1.2879
 RCC  HMBB  H  HCH3   0   0.264   0.2651   5.5506   2.2836
 RCC  HMC   H  HCH3   0   0.251  -4.7679   0.5567   3.3864
 RCC  HMCA  H  HCH3   0   0.248  -5.8139   1.5033   2.3440
 RCC  HMCB  H  HCH3   0   0.251  -6.4290   0.0533   3.1208
 RCC  HMD   H  HCH3   0   0.249  -1.8450  -4.4906  -3.1423
 RCC  HMDA  H  HCH3   0   0.248  -2.4353  -4.8137  -1.5211
 RCC  HMDB  H  HCH3   0   0.236  -3.3455  -3.7586  -2.5944
 RCC  CHD   C  CH2    0  -0.692  -3.3792  -0.9907  -1.7765
 RCC  O1A   O  O      0  -0.606   6.7800  -0.0243  -1.9188
 RCC  O2A   O  OC    -1  -0.631   8.1583   0.0548  -0.1713
 RCC  CAC   C  CH2    0  -0.550  -3.6980   1.5211   0.2916
 RCC  HHD   H  HCH2   0   0.294  -3.2954   0.0032  -2.2229
 RCC  OC    O  O      0  -0.437  -6.4279  -3.7262   1.5600
 RCC  HHDA  H  HCH2   0   0.302  -3.9341  -1.5934  -2.4979
 RCC  CMD   C  CH3    0  -0.753  -2.3395  -4.0377  -2.2822
 RCC  CHC   C  C1     0   0.082  -6.2242  -2.5731   1.9035

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
 RCC  NA   C1A   single    1.385  0.020  1.385
 RCC  NA   C4A   double    1.295  0.020  1.295
 RCC  NB   C1B   single    1.370  0.020  1.370
 RCC  NB   C4B   single    1.372  0.020  1.372
 RCC  OB   C4B   double    1.212  0.020  1.212
 RCC  NC   C1C   aromatic  1.370  0.020  1.370
 RCC  NC   C4C   aromatic  1.345  0.020  1.345
 RCC  OC   CHC   double    1.220  0.020  1.220
 RCC  ND   C1D   aromatic  1.384  0.020  1.384
 RCC  ND   C4D   aromatic  1.338  0.020  1.338
 RCC  C1A  C2A   single    1.508  0.020  1.508
 RCC  C1A  CHA   double    1.344  0.020  1.344
 RCC  O1A  CGA   deloc     1.246  0.020  1.246
 RCC  C1B  C2B   single    1.463  0.020  1.463
 RCC  C1B  CHB   double    1.352  0.020  1.352
 RCC  C1C  C2C   aromatic  1.391  0.020  1.391
 RCC  C1C  CHC   single    1.432  0.020  1.432
 RCC  C1D  C2D   aromatic  1.375  0.020  1.375
 RCC  C1D  CHD   single    1.493  0.020  1.493
 RCC  O1D  CGD   double    1.204  0.020  1.204
 RCC  C2A  C3A   single    1.543  0.020  1.543
 RCC  C2A  CAA   single    1.533  0.020  1.533
 RCC  O2A  CGA   deloc     1.249  0.020  1.249
 RCC  C2B  C3B   double    1.355  0.020  1.355
 RCC  C2B  CMB   single    1.485  0.020  1.485
 RCC  C2C  C3C   aromatic  1.412  0.020  1.412
 RCC  C2C  CMC   single    1.492  0.020  1.492
 RCC  C2D  C3D   aromatic  1.426  0.020  1.426
 RCC  C2D  CMD   single    1.490  0.020  1.490
 RCC  O2D  CED   single    1.430  0.020  1.430
 RCC  O2D  CGD   single    1.321  0.020  1.321
 RCC  C3A  C4A   single    1.508  0.020  1.508
 RCC  C3A  CMA   single    1.529  0.020  1.529
 RCC  C3B  C4B   single    1.492  0.020  1.492
 RCC  C3B  CAB   single    1.448  0.020  1.448
 RCC  C3C  C4C   aromatic  1.390  0.020  1.390
 RCC  C3C  CAC   single    1.497  0.020  1.497
 RCC  C3D  C4D   aromatic  1.382  0.020  1.382
 RCC  C3D  CAD   single    1.436  0.020  1.436
 RCC  C4A  CHB   single    1.435  0.020  1.435
 RCC  C4C  CHD   single    1.496  0.020  1.496
 RCC  C4D  CHA   single    1.431  0.020  1.431
 RCC  CAA  CBA   single    1.520  0.020  1.520
 RCC  CAB  CBB   double    1.336  0.020  1.336
 RCC  CAC  CBC   single    1.529  0.020  1.529
 RCC  CAD  CBD   single    1.566  0.020  1.566
 RCC  CAD  OBD   double    1.212  0.020  1.212
 RCC  CBA  CGA   single    1.540  0.020  1.540
 RCC  CBD  CGD   single    1.510  0.020  1.510
 RCC  CBD  CHA   single    1.510  0.020  1.510
 RCC  NB   HNB   single    0.860  0.020  1.020
 RCC  NC   HNC   single    0.860  0.020  1.020
 RCC  ND   HND   single    0.860  0.020  1.020
 RCC  C2A  H2A   single    0.970  0.020  1.090
 RCC  C3A  H3A   single    0.970  0.020  1.090
 RCC  CAA  HAA   single    0.970  0.020  1.090
 RCC  CAA  HAAA  single    0.970  0.020  1.090
 RCC  CAB  HAB   single    0.930  0.020  1.080
 RCC  CAC  HAC   single    0.970  0.020  1.090
 RCC  CAC  HACA  single    0.970  0.020  1.090
 RCC  CBA  HBA   single    0.970  0.020  1.090
 RCC  CBA  HBAA  single    0.970  0.020  1.090
 RCC  CBB  HBB   single    0.930  0.020  1.080
 RCC  CBB  HBBA  single    0.930  0.020  1.080
 RCC  CBC  HBC   single    0.970  0.020  1.090
 RCC  CBC  HBCA  single    0.970  0.020  1.090
 RCC  CBC  HBCB  single    0.970  0.020  1.090
 RCC  CBD  HBD   single    0.970  0.020  1.090
 RCC  CED  HED   single    0.970  0.020  1.090
 RCC  CED  HEDA  single    0.970  0.020  1.090
 RCC  CED  HEDB  single    0.970  0.020  1.090
 RCC  CHB  HHB   single    0.930  0.020  1.080
 RCC  CHC  HHC   single    0.930  0.020  1.080
 RCC  CHD  HHD   single    0.970  0.020  1.090
 RCC  CHD  HHDA  single    0.970  0.020  1.090
 RCC  CMA  HMA   single    0.970  0.020  1.090
 RCC  CMA  HMAA  single    0.970  0.020  1.090
 RCC  CMA  HMAB  single    0.970  0.020  1.090
 RCC  CMB  HMB   single    0.970  0.020  1.090
 RCC  CMB  HMBA  single    0.970  0.020  1.090
 RCC  CMB  HMBB  single    0.970  0.020  1.090
 RCC  CMC  HMC   single    0.970  0.020  1.090
 RCC  CMC  HMCA  single    0.970  0.020  1.090
 RCC  CMC  HMCB  single    0.970  0.020  1.090
 RCC  CMD  HMD   single    0.970  0.020  1.090
 RCC  CMD  HMDA  single    0.970  0.020  1.090
 RCC  CMD  HMDB  single    0.970  0.020  1.090

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
 RCC  C4A   NA   C1A   108.90  3.000
 RCC  HNB   NB   C4B   125.75  3.000
 RCC  HNB   NB   C1B   122.46  3.000
 RCC  C4B   NB   C1B   111.52  3.000
 RCC  HNC   NC   C4C   125.68  3.000
 RCC  HNC   NC   C1C   124.24  3.000
 RCC  C4C   NC   C1C   110.08  3.000
 RCC  HND   ND   C4D   124.95  3.000
 RCC  HND   ND   C1D   125.85  3.000
 RCC  C4D   ND   C1D   109.20  3.000
 RCC  CHA   C1A  C2A   128.89  3.000
 RCC  CHA   C1A  NA    119.92  3.000
 RCC  C2A   C1A  NA    111.17  3.000
 RCC  CHB   C1B  C2B   126.81  3.000
 RCC  CHB   C1B  NB    126.30  3.000
 RCC  C2B   C1B  NB    106.89  3.000
 RCC  CHC   C1C  C2C   130.21  3.000
 RCC  CHC   C1C  NC    122.22  3.000
 RCC  C2C   C1C  NC    107.56  3.000
 RCC  CHD   C1D  C2D   130.72  3.000
 RCC  CHD   C1D  ND    120.08  3.000
 RCC  C2D   C1D  ND    109.12  3.000
 RCC  H2A   C2A  CAA   108.94  3.000
 RCC  H2A   C2A  C3A   110.43  3.000
 RCC  CAA   C2A  C3A   113.08  3.000
 RCC  H2A   C2A  C1A   110.58  3.000
 RCC  CAA   C2A  C1A   112.30  3.000
 RCC  C3A   C2A  C1A   101.36  3.000
 RCC  CMB   C2B  C3B   129.36  3.000
 RCC  CMB   C2B  C1B   122.46  3.000
 RCC  C3B   C2B  C1B   108.17  3.000
 RCC  CMC   C2C  C3C   125.99  3.000
 RCC  CMC   C2C  C1C   126.96  3.000
 RCC  C3C   C2C  C1C   107.05  3.000
 RCC  CMD   C2D  C3D   127.15  3.000
 RCC  CMD   C2D  C1D   127.62  3.000
 RCC  C3D   C2D  C1D   105.22  3.000
 RCC  CGD   O2D  CED   117.50  3.000
 RCC  H3A   C3A  CMA   108.66  3.000
 RCC  H3A   C3A  C4A   110.11  3.000
 RCC  CMA   C3A  C4A   110.99  3.000
 RCC  H3A   C3A  C2A   111.92  3.000
 RCC  CMA   C3A  C2A   113.42  3.000
 RCC  C4A   C3A  C2A   101.61  3.000
 RCC  CAB   C3B  C4B   125.30  3.000
 RCC  CAB   C3B  C2B   126.94  3.000
 RCC  C4B   C3B  C2B   107.76  3.000
 RCC  CAC   C3C  C4C   127.26  3.000
 RCC  CAC   C3C  C2C   125.78  3.000
 RCC  C4C   C3C  C2C   106.96  3.000
 RCC  CAD   C3D  C4D   109.19  3.000
 RCC  CAD   C3D  C2D   142.55  3.000
 RCC  C4D   C3D  C2D   108.22  3.000
 RCC  CHB   C4A  C3A   122.84  3.000
 RCC  CHB   C4A  NA    123.08  3.000
 RCC  C3A   C4A  NA    114.05  3.000
 RCC  C3B   C4B  OB    129.34  3.000
 RCC  C3B   C4B  NB    105.63  3.000
 RCC  OB    C4B  NB    125.03  3.000
 RCC  CHD   C4C  C3C   130.53  3.000
 RCC  CHD   C4C  NC    121.10  3.000
 RCC  C3C   C4C  NC    108.35  3.000
 RCC  CHA   C4D  C3D   114.32  3.000
 RCC  CHA   C4D  ND    137.40  3.000
 RCC  C3D   C4D  ND    108.23  3.000
 RCC  HAAA  CAA  HAA   105.93  3.000
 RCC  HAAA  CAA  CBA   110.60  3.000
 RCC  HAA   CAA  CBA   109.27  3.000
 RCC  HAAA  CAA  C2A   109.17  3.000
 RCC  HAA   CAA  C2A   109.44  3.000
 RCC  CBA   CAA  C2A   112.22  3.000
 RCC  HAB   CAB  CBB   117.88  3.000
 RCC  HAB   CAB  C3B   115.18  3.000
 RCC  CBB   CAB  C3B   126.94  3.000
 RCC  OBD   CAD  CBD   123.40  3.000
 RCC  OBD   CAD  C3D   130.40  3.000
 RCC  CBD   CAD  C3D   106.20  3.000
 RCC  HBAA  CBA  HBA   104.75  3.000
 RCC  HBAA  CBA  CGA   108.24  3.000
 RCC  HBA   CBA  CGA   107.99  3.000
 RCC  HBAA  CBA  CAA   109.28  3.000
 RCC  HBA   CBA  CAA   110.44  3.000
 RCC  CGA   CBA  CAA   115.57  3.000
 RCC  HBBA  CBB  HBB   116.98  3.000
 RCC  HBBA  CBB  CAB   123.17  3.000
 RCC  HBB   CBB  CAB   119.85  3.000
 RCC  HBCB  CBC  HBCA  107.78  3.000
 RCC  HBCB  CBC  HBC   107.35  3.000
 RCC  HBCA  CBC  HBC   107.08  3.000
 RCC  HBCB  CBC  CAC   111.04  3.000
 RCC  HBCA  CBC  CAC   112.07  3.000
 RCC  HBC   CBC  CAC   111.28  3.000
 RCC  HBD   CBD  CHA   111.99  3.000
 RCC  HBD   CBD  CGD   110.16  3.000
 RCC  CHA   CBD  CGD   113.64  3.000
 RCC  HBD   CBD  CAD   107.94  3.000
 RCC  CHA   CBD  CAD   105.20  3.000
 RCC  CGD   CBD  CAD   107.53  3.000
 RCC  HEDB  CED  HEDA  109.35  3.000
 RCC  HEDB  CED  HED   109.51  3.000
 RCC  HEDA  CED  HED   109.45  3.000
 RCC  HEDB  CED  O2D   111.38  3.000
 RCC  HEDA  CED  O2D   111.21  3.000
 RCC  HED   CED  O2D   105.87  3.000
 RCC  CBA   CGA  O2A   115.79  3.000
 RCC  CBA   CGA  O1A   117.80  3.000
 RCC  O2A   CGA  O1A   126.41  3.000
 RCC  CBD   CGD  O2D   111.59  3.000
 RCC  CBD   CGD  O1D   124.01  3.000
 RCC  O2D   CGD  O1D   124.37  3.000
 RCC  CBD   CHA  C4D   105.09  3.000
 RCC  CBD   CHA  C1A   128.65  3.000
 RCC  C4D   CHA  C1A   126.26  3.000
 RCC  HHB   CHB  C4A   117.89  3.000
 RCC  HHB   CHB  C1B   117.75  3.000
 RCC  C4A   CHB  C1B   124.35  3.000
 RCC  HMAB  CMA  HMAA  108.04  3.000
 RCC  HMAB  CMA  HMA   107.99  3.000
 RCC  HMAA  CMA  HMA   107.59  3.000
 RCC  HMAB  CMA  C3A   111.08  3.000
 RCC  HMAA  CMA  C3A   111.76  3.000
 RCC  HMA   CMA  C3A   110.23  3.000
 RCC  HMBB  CMB  HMBA  107.77  3.000
 RCC  HMBB  CMB  HMB   107.19  3.000
 RCC  HMBA  CMB  HMB   107.88  3.000
 RCC  HMBB  CMB  C2B   110.90  3.000
 RCC  HMBA  CMB  C2B   112.09  3.000
 RCC  HMB   CMB  C2B   110.82  3.000
 RCC  HMCB  CMC  HMCA  107.36  3.000
 RCC  HMCB  CMC  HMC   107.26  3.000
 RCC  HMCA  CMC  HMC   106.99  3.000
 RCC  HMCB  CMC  C2C   112.41  3.000
 RCC  HMCA  CMC  C2C   110.97  3.000
 RCC  HMC   CMC  C2C   111.56  3.000
 RCC  HHDA  CHD  HHD   105.74  3.000
 RCC  HHDA  CHD  C4C   109.76  3.000
 RCC  HHD   CHD  C4C   109.60  3.000
 RCC  HHDA  CHD  C1D   109.18  3.000
 RCC  HHD   CHD  C1D   110.17  3.000
 RCC  C4C   CHD  C1D   112.20  3.000
 RCC  HACA  CAC  HAC   105.04  3.000
 RCC  HACA  CAC  CBC   108.67  3.000
 RCC  HAC   CAC  CBC   109.75  3.000
 RCC  HACA  CAC  C3C   109.46  3.000
 RCC  HAC   CAC  C3C   110.19  3.000
 RCC  CBC   CAC  C3C   113.38  3.000
 RCC  HMDB  CMD  HMDA  107.52  3.000
 RCC  HMDB  CMD  HMD   107.40  3.000
 RCC  HMDA  CMD  HMD   107.13  3.000
 RCC  HMDB  CMD  C2D   111.95  3.000
 RCC  HMDA  CMD  C2D   111.32  3.000
 RCC  HMD   CMD  C2D   111.28  3.000
 RCC  HHC   CHC  C1C   114.55  3.000
 RCC  HHC   CHC  OC    120.91  3.000
 RCC  C1C   CHC  OC    124.54  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
 RCC  CONST_01  C3C  C2C  C1C  NC      0.00   0.0  0
 RCC  CONST_02  C2C  C3C  C4C  NC      0.00   0.0  0
 RCC  CONST_03  C3D  C2D  C1D  ND      0.00   0.0  0
 RCC  CONST_04  C2D  C3D  C4D  ND      0.00   0.0  0
 RCC  CONST_05  C3C  C4C  NC   C1C     0.00   0.0  0
 RCC  CONST_06  C4C  C3C  C2C  C1C     0.00   0.0  0
 RCC  CONST_07  C3D  C4D  ND   C1D     0.00   0.0  0
 RCC  CONST_08  C4D  C3D  C2D  C1D     0.00   0.0  0
 RCC  CONST_09  C4C  NC   C1C  C2C     0.00   0.0  0
 RCC  CONST_10  C4D  ND   C1D  C2D     0.00   0.0  0
 RCC  CONST_11  C3B  C4B  NB   C1B     0.00   0.0  0
 RCC  CONST_12  CMC  C2C  C1C  NC    180.00   0.0  0
 RCC  CONST_13  CAC  C3C  C4C  NC    180.00   0.0  0
 RCC  CONST_14  CMD  C2D  C1D  ND    180.00   0.0  0
 RCC  CONST_15  CHD  C4C  NC   C1C   180.00   0.0  0
 RCC  CONST_16  CAC  C3C  C2C  C1C   180.00   0.0  0
 RCC  CONST_17  CHD  C4C  C3C  C2C   180.00   0.0  0
 RCC  CONST_18  CHC  C1C  C2C  C3C   180.00   0.0  0
 RCC  CONST_19  CHD  C1D  C2D  C3D   180.00   0.0  0
 RCC  CONST_20  CHC  C1C  NC   C4C   180.00   0.0  0
 RCC  CONST_21  CMC  C2C  C3C  C4C   180.00   0.0  0
 RCC  CONST_22  CHD  C1D  ND   C4D   180.00   0.0  0
 RCC  CONST_23  CMD  C2D  C3D  C4D   180.00   0.0  0
 RCC  CONST_24  CMD  C2D  C3D  CAD     0.00   0.0  0
 RCC  CONST_25  C1B  NB   C4B  OB    180.00   0.0  0
 RCC  CONST_26  HNC  NC   C1C  C2C   180.00   0.0  0
 RCC  CONST_27  HND  ND   C1D  C2D   180.00   0.0  0
 RCC  CONST_28  HNB  NB   C4B  C3B   180.00   0.0  0
 RCC  Var_01    C4D  CHA  C1A  NA     -3.47  30.0  2
 RCC  Var_02    C1A  CHA  C4D  ND     -2.35  30.0  1
 RCC  Var_03    C3A  C4A  NA   C1A    -3.06  30.0  1
 RCC  Var_04    CBD  CAD  C3D  C2D  -177.24  30.0  1
 RCC  Var_05    CHA  C1A  NA   C4A   169.91  30.0  1
 RCC  Var_06    C1B  CHB  C4A  NA    -12.70  30.0  2
 RCC  Var_07    C4A  CHB  C1B  NB     -2.79  30.0  2
 RCC  Var_08    C1D  CHD  C4C  NC    -82.79  30.0  2
 RCC  Var_09    C4C  CHD  C1D  ND    -78.63  30.0  2
 RCC  Var_10    OC   CHC  C1C  NC      0.91  30.0  2
 RCC  Var_11    CBB  CAB  C3B  C2B  -178.60  30.0  2
 RCC  Var_12    CBC  CAC  C3C  C2C    70.17  30.0  2
 RCC  Var_13    HMB  CMB  C2B  C1B    63.84  30.0  3
 RCC  Var_14    HMC  CMC  C2C  C1C   101.07  30.0  2
 RCC  Var_15    HMD  CMD  C2D  C1D   125.01  30.0  2
 RCC  Var_16    CGA  CBA  CAA  C2A   179.50  30.0  3
 RCC  Var_17    HBB  CBB  CAB  C3B   179.98   0.0  2
 RCC  Var_18    HBC  CBC  CAC  C3C   -58.12  30.0  3
 RCC  Var_19    CAA  CBA  CGA  O1A     0.51  30.0  2
 RCC  Var_20    HED  CED  O2D  CGD   179.01  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
 RCC  chir_01  C2A  C1A  C3A  CAA  positiv
 RCC  chir_02  C3A  C2A  C4A  CMA  negativ
 RCC  chir_03  CBD  CHA  CGD  CAD  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
 RCC  plan-1  O1D   0.020
 RCC  plan-1  O2D   0.020
 RCC  plan-1  CBD   0.020
 RCC  plan-1  CGD   0.020
 RCC  plan-2  C3B   0.020
 RCC  plan-2  CAB   0.020
 RCC  plan-2  CBB   0.020
 RCC  plan-2  HAB   0.020
 RCC  plan-2  HBB   0.020
 RCC  plan-2  HBBA  0.020
 RCC  plan-3  NB    0.020
 RCC  plan-3  OB    0.020
 RCC  plan-3  C1B   0.020
 RCC  plan-3  C2B   0.020
 RCC  plan-3  C3B   0.020
 RCC  plan-3  C4B   0.020
 RCC  plan-3  CAB   0.020
 RCC  plan-3  CHB   0.020
 RCC  plan-3  CMB   0.020
 RCC  plan-3  HNB   0.020
 RCC  plan-4  ND    0.020
 RCC  plan-4  C1D   0.020
 RCC  plan-4  C2D   0.020
 RCC  plan-4  C3D   0.020
 RCC  plan-4  C4D   0.020
 RCC  plan-4  CAD   0.020
 RCC  plan-4  CHA   0.020
 RCC  plan-4  HND   0.020
 RCC  plan-4  CHD   0.020
 RCC  plan-4  CMD   0.020
 RCC  plan-5  NC    0.020
 RCC  plan-5  C1C   0.020
 RCC  plan-5  C2C   0.020
 RCC  plan-5  C3C   0.020
 RCC  plan-5  C4C   0.020
 RCC  plan-5  CMC   0.020
 RCC  plan-5  HNC   0.020
 RCC  plan-5  CHD   0.020
 RCC  plan-5  CAC   0.020
 RCC  plan-5  CHC   0.020
 RCC  plan-6  C3D   0.020
 RCC  plan-6  CAD   0.020
 RCC  plan-6  CBD   0.020
 RCC  plan-6  OBD   0.020
 RCC  plan-7  CBA   0.020
 RCC  plan-7  CGA   0.020
 RCC  plan-7  O1A   0.020
 RCC  plan-7  O2A   0.020
 RCC  plan-8  C1C   0.020
 RCC  plan-8  HHC   0.020
 RCC  plan-8  OC    0.020
 RCC  plan-8  CHC   0.020

