# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 02:13:03 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: (3S)-3-[({(2S,5S)-5-[(N-acetyl-L-alpha-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc4ccccc4
#
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
 3CY  3CY  '(3S)-3-[({(2S,5S)-5-[(N-acetyl-L-alpha-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid'  ligand  79  45  .  2022-03-10  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3CY
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
 3CY  C1    C  CR16  0  -0.284  74.2811  -14.5654   91.7836
 3CY  C2    C  CR16  0  -0.242  73.9796  -13.7465   90.7041
 3CY  C3    C  CR16  0  -0.266  72.9197  -14.0636   89.8641
 3CY  C4    C  CR16  0  -0.242  72.1646  -15.2034   90.1090
 3CY  C5    C  CR16  0  -0.287  72.4675  -16.0201   91.1899
 3CY  C6    C  CR6   0   0.104  73.5315  -15.7123   92.0335
 3CY  C7    C  CH2   0  -0.621  73.8401  -16.5778   93.2175
 3CY  S1    S  S2    0   0.023  72.9270  -15.9166   94.6500
 3CY  C8    C  CH2   0  -0.687  73.4226  -17.1488   95.8750
 3CY  C9    C  C     0   0.455  72.7472  -16.8716   97.1891
 3CY  C10   C  CH1   0  -0.210  72.8303  -17.9740   98.2362
 3CY  O1    O  O     0  -0.370  72.1387  -15.8523   97.3996
 3CY  N1    N  NH1   0  -0.650  74.1303  -18.5959   98.2337
 3CY  C11   C  CH2   0  -0.566  72.4612  -17.4705   99.6283
 3CY  C12   C  C     0   0.547  71.0740  -16.8997   99.7590
 3CY  O2    O  O     0  -0.446  70.7880  -15.9746  100.4762
 3CY  O3    O  OH1   0  -0.594  70.1794  -17.5797   99.0520
 3CY  C13   C  C     0   0.588  74.3368  -19.8834   97.8871
 3CY  O4    O  O     0  -0.452  73.4585  -20.6381   97.5182
 3CY  C21   C  CR56  0   0.371  76.0674  -22.2400   96.6768
 3CY  N2    N  NR5   0  -0.560  75.8977  -21.7547   97.9771
 3CY  C14   C  CR15  0  -0.289  75.7998  -20.3073   97.9398
 3CY  C15   C  CH2   0  -0.474  76.5407  -19.9367   96.6271
 3CY  C16   C  CR56  0   0.029  76.4703  -21.2138   95.8366
 3CY  C17   C  CR16  0  -0.358  76.6947  -21.4776   94.4995
 3CY  C18   C  CR16  0  -0.241  76.4862  -22.7754   94.0337
 3CY  C19   C  CR16  0  -0.356  76.0108  -23.7694   94.8817
 3CY  C20   C  CR6   0   0.137  75.7605  -23.5158   96.2299
 3CY  C22   C  CH2   0  -0.548  75.0378  -24.4635   97.1425
 3CY  C23   C  CH2   0  -0.418  75.8169  -24.9215   98.3733
 3CY  C24   C  CH1   0  -0.215  76.6982  -23.8323   98.9851
 3CY  C25   C  C     0   0.519  76.0425  -22.4513   99.1323
 3CY  O5    O  O     0  -0.449  75.7711  -21.9607  100.2109
 3CY  N3    N  NH1   0  -0.635  77.1921  -24.2706  100.2594
 3CY  C26   C  C     0   0.569  78.2260  -23.6551  100.8604
 3CY  C27   C  CH1   0  -0.200  78.4206  -24.0330  102.3293
 3CY  O6    O  O     0  -0.475  78.9298  -22.8316  100.3059
 3CY  N4    N  NH1   0  -0.626  79.8112  -23.9913  102.6892
 3CY  C30   C  C     0   0.531  80.6961  -24.8368  102.1297
 3CY  C31   C  CH3   0  -0.778  82.1361  -24.6329  102.5183
 3CY  O9    O  O     0  -0.499  80.3418  -25.7140  101.3541
 3CY  C28   C  CH2   0  -0.618  77.6287  -23.0509  103.1838
 3CY  C29   C  C     0   0.562  77.5090  -23.4904  104.6207
 3CY  O8    O  OH1   0  -0.590  77.0575  -22.5092  105.3895
 3CY  O7    O  O     0  -0.434  77.7636  -24.5947  105.0282
 3CY  H1    H  HCR6  0   0.254  75.1097  -14.3145   92.4355
 3CY  H2    H  HCR6  0   0.257  74.5731  -12.8606   90.5186
 3CY  H3    H  HCR6  0   0.257  72.6841  -13.4259   89.0219
 3CY  H4    H  HCR6  0   0.257  71.3393  -15.4584   89.4567
 3CY  H5    H  HCR6  0   0.254  71.8759  -16.9090   91.3747
 3CY  H71   H  HCH2  0   0.285  74.9087  -16.5724   93.4379
 3CY  H72   H  HCH2  0   0.286  73.5297  -17.6086   93.0408
 3CY  H81   H  HCH2  0   0.310  74.5065  -17.1269   96.0231
 3CY  H82   H  HCH2  0   0.305  73.1665  -18.1588   95.5396
 3CY  H10   H  HCH1  0   0.319  72.1181  -18.7412   97.9156
 3CY  HN1   H  HNH1  0   0.417  74.9064  -18.0618   98.5969
 3CY  H111  H  HCH2  0   0.285  73.1739  -16.7205   99.9724
 3CY  H112  H  HCH2  0   0.311  72.5273  -18.3151  100.3209
 3CY  HO3   H  HOH1  0   0.484  69.2958  -17.2027   99.1797
 3CY  H14   H  HCR5  0   0.312  76.2893  -19.8714   98.8111
 3CY  H151  H  HCH2  0   0.290  77.5741  -19.6595   96.8465
 3CY  H152  H  HCH2  0   0.268  76.0866  -19.0891   96.1122
 3CY  H17   H  HCR6  0   0.257  77.0110  -20.6945   93.8219
 3CY  H18   H  HCR6  0   0.256  76.6583  -23.0034   92.9901
 3CY  H19   H  HCR6  0   0.254  75.7931  -24.7527   94.4820
 3CY  H221  H  HCH2  0   0.271  74.7088  -25.3402   96.5846
 3CY  H222  H  HCH2  0   0.260  74.1266  -23.9531   97.4731
 3CY  H231  H  HCH2  0   0.264  76.4703  -25.7582   98.1195
 3CY  H232  H  HCH2  0   0.252  75.1063  -25.2883   99.1184
 3CY  H24   H  HCH1  0   0.293  77.5552  -23.6930   98.3187
 3CY  HN3   H  HNH1  0   0.405  76.6033  -24.8780  100.8085
 3CY  H27   H  HCH1  0   0.288  78.0345  -25.0425  102.4951
 3CY  HN4   H  HNH1  0   0.406  80.1508  -23.2145  103.2335
 3CY  H311  H  HCH3  0   0.267  82.5606  -25.5779  102.8545
 3CY  H312  H  HCH3  0   0.270  82.7024  -24.3155  101.6421
 3CY  H313  H  HCH3  0   0.251  82.2728  -23.8913  103.3028
 3CY  H281  H  HCH2  0   0.321  76.6154  -22.9435  102.7845
 3CY  H282  H  HCH2  0   0.298  78.0693  -22.0519  103.1348
 3CY  HO8   H  HOH1  0   0.483  76.9581  -22.8194  106.3024

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
 3CY  C1   C2    aromatic  1.388  0.020  1.388
 3CY  C1   C6    aromatic  1.393  0.020  1.393
 3CY  C1   H1    single    0.930  0.020  1.080
 3CY  C2   C3    aromatic  1.389  0.020  1.389
 3CY  C2   H2    single    0.930  0.020  1.080
 3CY  C3   C4    aromatic  1.389  0.020  1.389
 3CY  C3   H3    single    0.930  0.020  1.080
 3CY  C4   C5    aromatic  1.388  0.020  1.388
 3CY  C4   H4    single    0.930  0.020  1.080
 3CY  C5   C6    aromatic  1.392  0.020  1.392
 3CY  C5   H5    single    0.930  0.020  1.080
 3CY  C6   C7    single    1.499  0.020  1.499
 3CY  C7   S1    single    1.823  0.020  1.823
 3CY  C7   H71   single    0.970  0.020  1.090
 3CY  C7   H72   single    0.970  0.020  1.090
 3CY  S1   C8    single    1.807  0.020  1.807
 3CY  C8   C9    single    1.503  0.020  1.503
 3CY  C8   H81   single    0.970  0.020  1.090
 3CY  C8   H82   single    0.970  0.020  1.090
 3CY  C9   C10   single    1.523  0.020  1.523
 3CY  C9   O1    double    1.206  0.020  1.206
 3CY  C10  N1    single    1.441  0.020  1.441
 3CY  C10  C11   single    1.526  0.020  1.526
 3CY  C10  H10   single    0.970  0.020  1.090
 3CY  N1   C13   single    1.349  0.020  1.349
 3CY  N1   HN1   single    0.860  0.020  1.020
 3CY  C11  C12   single    1.506  0.020  1.506
 3CY  C11  H111  single    0.970  0.020  1.090
 3CY  C11  H112  single    0.970  0.020  1.090
 3CY  C12  O2    double    1.205  0.020  1.205
 3CY  C12  O3    single    1.328  0.020  1.328
 3CY  O3   HO3   single    0.850  0.020  0.980
 3CY  C13  O4    double    1.215  0.020  1.215
 3CY  C13  C14   single    1.524  0.020  1.524
 3CY  C21  N2    single    1.398  0.020  1.398
 3CY  C21  C16   aromatic  1.386  0.020  1.386
 3CY  C21  C20   aromatic  1.386  0.020  1.386
 3CY  N2   C14   single    1.451  0.020  1.451
 3CY  N2   C25   single    1.357  0.020  1.357
 3CY  C14  C15   single    1.552  0.020  1.552
 3CY  C14  H14   single    0.970  0.020  1.090
 3CY  C15  C16   single    1.504  0.020  1.504
 3CY  C15  H151  single    0.970  0.020  1.090
 3CY  C15  H152  single    0.970  0.020  1.090
 3CY  C16  C17   aromatic  1.381  0.020  1.381
 3CY  C17  C18   aromatic  1.395  0.020  1.395
 3CY  C17  H17   single    0.930  0.020  1.080
 3CY  C18  C19   aromatic  1.390  0.020  1.390
 3CY  C18  H18   single    0.930  0.020  1.080
 3CY  C19  C20   aromatic  1.395  0.020  1.395
 3CY  C19  H19   single    0.930  0.020  1.080
 3CY  C20  C22   single    1.501  0.020  1.501
 3CY  C22  C23   single    1.527  0.020  1.527
 3CY  C22  H221  single    0.970  0.020  1.090
 3CY  C22  H222  single    0.970  0.020  1.090
 3CY  C23  C24   single    1.529  0.020  1.529
 3CY  C23  H231  single    0.970  0.020  1.090
 3CY  C23  H232  single    0.970  0.020  1.090
 3CY  C24  C25   single    1.536  0.020  1.536
 3CY  C24  N3    single    1.435  0.020  1.435
 3CY  C24  H24   single    0.970  0.020  1.090
 3CY  C25  O5    double    1.216  0.020  1.216
 3CY  N3   C26   single    1.345  0.020  1.345
 3CY  N3   HN3   single    0.860  0.020  1.020
 3CY  C26  C27   single    1.529  0.020  1.529
 3CY  C26  O6    double    1.217  0.020  1.217
 3CY  C27  N4    single    1.437  0.020  1.437
 3CY  C27  C28   single    1.524  0.020  1.524
 3CY  C27  H27   single    0.970  0.020  1.090
 3CY  N4   C30   single    1.346  0.020  1.346
 3CY  N4   HN4   single    0.860  0.020  1.020
 3CY  C30  C31   single    1.505  0.020  1.505
 3CY  C30  O9    double    1.223  0.020  1.223
 3CY  C31  H311  single    0.970  0.020  1.090
 3CY  C31  H312  single    0.970  0.020  1.090
 3CY  C31  H313  single    0.970  0.020  1.090
 3CY  C28  C29   single    1.507  0.020  1.507
 3CY  C28  H281  single    0.970  0.020  1.090
 3CY  C28  H282  single    0.970  0.020  1.090
 3CY  C29  O8    single    1.326  0.020  1.326
 3CY  C29  O7    double    1.204  0.020  1.204
 3CY  O8   HO8   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
 3CY  H1    C1   C6    119.62  3.000
 3CY  H1    C1   C2    119.82  3.000
 3CY  C6    C1   C2    120.57  3.000
 3CY  H2    C2   C3    120.11  3.000
 3CY  H2    C2   C1    119.81  3.000
 3CY  C3    C2   C1    120.09  3.000
 3CY  H3    C3   C4    120.15  3.000
 3CY  H3    C3   C2    120.14  3.000
 3CY  C4    C3   C2    119.70  3.000
 3CY  H4    C4   C5    119.80  3.000
 3CY  H4    C4   C3    120.11  3.000
 3CY  C5    C4   C3    120.10  3.000
 3CY  H5    C5   C6    119.68  3.000
 3CY  H5    C5   C4    119.76  3.000
 3CY  C6    C5   C4    120.56  3.000
 3CY  C7    C6   C5    120.56  3.000
 3CY  C7    C6   C1    120.43  3.000
 3CY  C5    C6   C1    118.98  3.000
 3CY  H72   C7   H71   108.42  3.000
 3CY  H72   C7   S1    109.12  3.000
 3CY  H71   C7   S1    109.27  3.000
 3CY  H72   C7   C6    111.04  3.000
 3CY  H71   C7   C6    111.00  3.000
 3CY  S1    C7   C6    107.95  3.000
 3CY  C8    S1   C7     98.51  3.000
 3CY  H82   C8   H81   106.96  3.000
 3CY  H82   C8   C9    109.45  3.000
 3CY  H81   C8   C9    108.84  3.000
 3CY  H82   C8   S1    110.94  3.000
 3CY  H81   C8   S1    110.47  3.000
 3CY  C9    C8   S1    110.10  3.000
 3CY  O1    C9   C10   121.31  3.000
 3CY  O1    C9   C8    122.36  3.000
 3CY  C10   C9   C8    116.30  3.000
 3CY  H10   C10  C11   109.94  3.000
 3CY  H10   C10  N1    106.50  3.000
 3CY  C11   C10  N1    111.24  3.000
 3CY  H10   C10  C9    105.69  3.000
 3CY  C11   C10  C9    112.04  3.000
 3CY  N1    C10  C9    111.13  3.000
 3CY  HN1   N1   C13   118.65  3.000
 3CY  HN1   N1   C10   117.68  3.000
 3CY  C13   N1   C10   123.39  3.000
 3CY  H112  C11  H111  106.96  3.000
 3CY  H112  C11  C12   107.05  3.000
 3CY  H111  C11  C12   108.30  3.000
 3CY  H112  C11  C10   107.95  3.000
 3CY  H111  C11  C10   110.91  3.000
 3CY  C12   C11  C10   115.29  3.000
 3CY  O3    C12  O2    123.39  3.000
 3CY  O3    C12  C11   112.36  3.000
 3CY  O2    C12  C11   124.15  3.000
 3CY  HO3   O3   C12   110.18  3.000
 3CY  C14   C13  O4    122.11  3.000
 3CY  C14   C13  N1    113.79  3.000
 3CY  O4    C13  N1    124.05  3.000
 3CY  C20   C21  C16   123.38  3.000
 3CY  C20   C21  N2    126.32  3.000
 3CY  C16   C21  N2    110.01  3.000
 3CY  C25   N2   C14   122.76  3.000
 3CY  C25   N2   C21   126.92  3.000
 3CY  C14   N2   C21   109.29  3.000
 3CY  H14   C14  C15   111.48  3.000
 3CY  H14   C14  N2    110.36  3.000
 3CY  C15   C14  N2    103.16  3.000
 3CY  H14   C14  C13   110.33  3.000
 3CY  C15   C14  C13   111.25  3.000
 3CY  N2    C14  C13   110.06  3.000
 3CY  H152  C15  H151  106.95  3.000
 3CY  H152  C15  C16   113.10  3.000
 3CY  H151  C15  C16   111.43  3.000
 3CY  H152  C15  C14   112.71  3.000
 3CY  H151  C15  C14   110.02  3.000
 3CY  C16   C15  C14   102.68  3.000
 3CY  C17   C16  C15   131.57  3.000
 3CY  C17   C16  C21   119.52  3.000
 3CY  C15   C16  C21   108.89  3.000
 3CY  H17   C17  C18   120.51  3.000
 3CY  H17   C17  C16   121.01  3.000
 3CY  C18   C17  C16   118.47  3.000
 3CY  H18   C18  C19   119.48  3.000
 3CY  H18   C18  C17   119.63  3.000
 3CY  C19   C18  C17   120.85  3.000
 3CY  H19   C19  C20   119.05  3.000
 3CY  H19   C19  C18   119.50  3.000
 3CY  C20   C19  C18   121.40  3.000
 3CY  C22   C20  C19   124.02  3.000
 3CY  C22   C20  C21   119.45  3.000
 3CY  C19   C20  C21   116.06  3.000
 3CY  H222  C22  H221  106.15  3.000
 3CY  H222  C22  C23   108.72  3.000
 3CY  H221  C22  C23   108.98  3.000
 3CY  H222  C22  C20   106.84  3.000
 3CY  H221  C22  C20   109.99  3.000
 3CY  C23   C22  C20   115.71  3.000
 3CY  H232  C23  H231  106.88  3.000
 3CY  H232  C23  C24   109.94  3.000
 3CY  H231  C23  C24   107.10  3.000
 3CY  H232  C23  C22   108.57  3.000
 3CY  H231  C23  C22   110.36  3.000
 3CY  C24   C23  C22   113.77  3.000
 3CY  H24   C24  N3    108.06  3.000
 3CY  H24   C24  C25   106.16  3.000
 3CY  N3    C24  C25   109.66  3.000
 3CY  H24   C24  C23   107.36  3.000
 3CY  N3    C24  C23   109.64  3.000
 3CY  C25   C24  C23   115.65  3.000
 3CY  O5    C25  C24   122.91  3.000
 3CY  O5    C25  N2    121.63  3.000
 3CY  C24   C25  N2    115.19  3.000
 3CY  HN3   N3   C26   118.76  3.000
 3CY  HN3   N3   C24   117.80  3.000
 3CY  C26   N3   C24   121.44  3.000
 3CY  O6    C26  C27   122.10  3.000
 3CY  O6    C26  N3    123.41  3.000
 3CY  C27   C26  N3    114.46  3.000
 3CY  H27   C27  C28   109.05  3.000
 3CY  H27   C27  N4    109.29  3.000
 3CY  C28   C27  N4    110.11  3.000
 3CY  H27   C27  C26   109.20  3.000
 3CY  C28   C27  C26   108.26  3.000
 3CY  N4    C27  C26   110.89  3.000
 3CY  HN4   N4   C30   119.17  3.000
 3CY  HN4   N4   C27   118.94  3.000
 3CY  C30   N4   C27   120.93  3.000
 3CY  O9    C30  C31   122.54  3.000
 3CY  O9    C30  N4    121.58  3.000
 3CY  C31   C30  N4    115.88  3.000
 3CY  H313  C31  H312  108.40  3.000
 3CY  H313  C31  H311  108.65  3.000
 3CY  H312  C31  H311  107.35  3.000
 3CY  H313  C31  C30   113.49  3.000
 3CY  H312  C31  C30   109.19  3.000
 3CY  H311  C31  C30   109.57  3.000
 3CY  H282  C28  H281  105.49  3.000
 3CY  H282  C28  C29   109.95  3.000
 3CY  H281  C28  C29   107.64  3.000
 3CY  H282  C28  C27   110.76  3.000
 3CY  H281  C28  C27   109.87  3.000
 3CY  C29   C28  C27   112.83  3.000
 3CY  O7    C29  O8    123.67  3.000
 3CY  O7    C29  C28   124.97  3.000
 3CY  O8    C29  C28   111.35  3.000
 3CY  HO8   O8   C29   110.14  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
 3CY  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 3CY  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 3CY  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 3CY  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 3CY  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 3CY  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 3CY  CONST_07  C18   C17  C16  C21     0.00   0.0  0
 3CY  CONST_08  C18   C19  C20  C21     0.00   0.0  0
 3CY  CONST_09  C19   C20  C21  C16     0.00   0.0  0
 3CY  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 3CY  CONST_11  C20   C21  C16  C17     0.00   0.0  0
 3CY  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 3CY  CONST_13  C24   C25  N2   C21     0.00   0.0  0
 3CY  CONST_15  C7    C6   C1   C2    180.00   0.0  0
 3CY  CONST_16  C7    C6   C5   C4    180.00   0.0  0
 3CY  CONST_17  O5    C25  N2   C21   180.00   0.0  0
 3CY  CONST_19  H3    C3   C2   C1    180.00   0.0  0
 3CY  CONST_20  H5    C5   C6   C1    180.00   0.0  0
 3CY  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 3CY  CONST_22  H1    C1   C2   C3    180.00   0.0  0
 3CY  CONST_23  H2    C2   C3   C4    180.00   0.0  0
 3CY  CONST_24  H17   C17  C16  C21   180.00   0.0  0
 3CY  CONST_25  H19   C19  C20  C21   180.00   0.0  0
 3CY  CONST_26  H18   C18  C17  C16   180.00   0.0  0
 3CY  CONST_27  C14   C13  N1   C10   180.00   0.0  0
 3CY  CONST_28  C27   C26  N3   C24   180.00   0.0  0
 3CY  CONST_29  O6    C26  N3   C24     0.00   0.0  0
 3CY  CONST_30  HN1   N1   C13  C14     0.00   0.0  0
 3CY  CONST_31  O4    C13  N1   C10     0.00   0.0  0
 3CY  CONST_32  C31   C30  N4   C27   180.00   0.0  0
 3CY  CONST_33  O9    C30  N4   C27     0.00   0.0  0
 3CY  CONST_34  HN3   N3   C26  C27     0.00   0.0  0
 3CY  CONST_35  HN4   N4   C30  C31     0.00   0.0  0
 3CY  CONST_36  HO3   O3   C12  C11   180.00   0.0  0
 3CY  CONST_37  HO8   O8   C29  C28   180.00   0.0  0
 3CY  Var_01    C14   C15  C16  C21   -13.07  30.0  1
 3CY  Var_02    C23   C22  C20  C21   -66.73  30.0  1
 3CY  Var_03    C16   C21  N2   C14    17.17  30.0  1
 3CY  Var_04    C24   C23  C22  C20    36.97  30.0  1
 3CY  Var_05    S1    C7   C6   C1     86.91  30.0  2
 3CY  Var_06    C9    C8   S1   C7   -177.70  30.0  3
 3CY  Var_07    C10   C9   C8   S1    167.74  30.0  3
 3CY  Var_08    O2    C12  C11  C10  -145.15  30.0  3
 3CY  Var_09    O8    C29  C28  C27   167.46  30.0  3
 3CY  Var_10    H311  C31  C30  N4    128.43  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
 3CY  chir_01  C10  C9  N1   C11  negativ
 3CY  chir_02  C14  N2  C13  C15  positiv
 3CY  chir_03  C24  N3  C23  C25  negativ
 3CY  chir_04  C27  N4  C28  C26  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
 3CY  plan-1  C1   0.020
 3CY  plan-1  C2   0.020
 3CY  plan-1  C3   0.020
 3CY  plan-1  C4   0.020
 3CY  plan-1  C5   0.020
 3CY  plan-1  C6   0.020
 3CY  plan-1  C7   0.020
 3CY  plan-1  H1   0.020
 3CY  plan-1  H2   0.020
 3CY  plan-1  H3   0.020
 3CY  plan-1  H4   0.020
 3CY  plan-1  H5   0.020
 3CY  plan-2  C11  0.020
 3CY  plan-2  C12  0.020
 3CY  plan-2  O2   0.020
 3CY  plan-2  O3   0.020
 3CY  plan-2  HO3  0.020
 3CY  plan-3  C28  0.020
 3CY  plan-3  C29  0.020
 3CY  plan-3  O8   0.020
 3CY  plan-3  O7   0.020
 3CY  plan-3  HO8  0.020
 3CY  plan-4  C21  0.020
 3CY  plan-4  N2   0.020
 3CY  plan-4  C15  0.020
 3CY  plan-4  C16  0.020
 3CY  plan-4  C17  0.020
 3CY  plan-4  C18  0.020
 3CY  plan-4  C19  0.020
 3CY  plan-4  C20  0.020
 3CY  plan-4  C22  0.020
 3CY  plan-4  H17  0.020
 3CY  plan-4  H18  0.020
 3CY  plan-4  H19  0.020
 3CY  plan-5  C10  0.020
 3CY  plan-5  N1   0.020
 3CY  plan-5  C13  0.020
 3CY  plan-5  O4   0.020
 3CY  plan-5  C14  0.020
 3CY  plan-5  HN1  0.020
 3CY  plan-6  C21  0.020
 3CY  plan-6  N2   0.020
 3CY  plan-6  C14  0.020
 3CY  plan-6  C24  0.020
 3CY  plan-6  C25  0.020
 3CY  plan-6  O5   0.020
 3CY  plan-7  C24  0.020
 3CY  plan-7  N3   0.020
 3CY  plan-7  C26  0.020
 3CY  plan-7  C27  0.020
 3CY  plan-7  O6   0.020
 3CY  plan-7  HN3  0.020
 3CY  plan-8  C27  0.020
 3CY  plan-8  N4   0.020
 3CY  plan-8  C30  0.020
 3CY  plan-8  C31  0.020
 3CY  plan-8  O9   0.020
 3CY  plan-8  HN4  0.020
 3CY  plan-9  C8   0.020
 3CY  plan-9  C9   0.020
 3CY  plan-9  C10  0.020
 3CY  plan-9  O1   0.020

