# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 15:08:28 2020
#   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  77  45  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  C1     0  -0.286  74.4603  -15.8123   91.5354
 3CY  C2    C  C1     0  -0.241  74.3181  -15.3604   90.2307
 3CY  C3    C  C1     0  -0.266  73.4928  -16.0407   89.3444
 3CY  C4    C  C1     0  -0.242  72.8116  -17.1737   89.7705
 3CY  C5    C  C1     0  -0.288  72.9551  -17.6231   91.0760
 3CY  C6    C  C      0   0.109  73.7847  -16.9502   91.9692
 3CY  C7    C  CH2    0  -0.622  73.9145  -17.4138   93.3881
 3CY  S1    S  S2     0   0.021  72.6523  -16.5525   94.3827
 3CY  C8    C  CH2    0  -0.693  72.9787  -17.3606   95.9648
 3CY  C9    C  C      0   0.442  72.0598  -16.8191   97.0332
 3CY  C10   C  CH1    0  -0.188  72.0076  -17.6084   98.3374
 3CY  O1    O  O      0  -0.373  71.3941  -15.8313   96.8480
 3CY  N1    N  NH1    0  -0.647  73.3389  -18.0458   98.7032
 3CY  C11   C  CH2    0  -0.586  71.3204  -16.8482   99.4563
 3CY  C12   C  C      0   0.424  69.8135  -16.6270   99.2206
 3CY  O2    O  O      0  -0.618  69.3047  -15.6358   99.7773
 3CY  O3    O  OC    -1  -0.611  69.2216  -17.4873   98.5390
 3CY  C13   C  C      0   0.585  73.8078  -19.2891   98.4948
 3CY  O4    O  O      0  -0.460  73.1423  -20.2014   98.0409
 3CY  C21   C  CR6    0   0.363  76.1078  -20.8826   97.2056
 3CY  N2    N  NT     0  -0.551  75.6937  -20.8257   98.5417
 3CY  C14   C  CH1    0  -0.292  75.2912  -19.4632   98.8347
 3CY  C15   C  CH2    0  -0.481  76.1908  -18.6371   97.8811
 3CY  C16   C  CR6    0   0.032  76.4238  -19.6084   96.7576
 3CY  C17   C  CR16   0  -0.362  76.8232  -19.4246   95.4490
 3CY  C18   C  CR16   0  -0.237  76.8842  -20.5384   94.6118
 3CY  C19   C  CR16   0  -0.360  76.5062  -21.7959   95.0689
 3CY  C20   C  CR6    0   0.140  76.0775  -21.9953   96.3812
 3CY  C22   C  CH2    0  -0.549  75.4491  -23.2627   96.8806
 3CY  C23   C  CH2    0  -0.395  76.1643  -23.9299   98.0540
 3CY  C24   C  CH1    0  -0.236  76.7555  -22.9542   99.0786
 3CY  C25   C  C      0   0.521  75.8498  -21.7859   99.4854
 3CY  O5    O  O      0  -0.455  75.3881  -21.6705  100.6043
 3CY  N3    N  NH1    0  -0.626  77.1800  -23.6626  100.2522
 3CY  C26   C  C      0   0.563  78.4427  -23.6658  100.7141
 3CY  C27   C  CH1    0  -0.187  78.6009  -24.3290  102.0783
 3CY  O6    O  O      0  -0.491  79.3794  -23.1364  100.1383
 3CY  N4    N  NH1    0  -0.625  79.8585  -25.0247  102.1599
 3CY  C30   C  C      0   0.527  80.1423  -26.0650  101.3608
 3CY  C31   C  CH3    0  -0.777  81.5070  -26.6786  101.5358
 3CY  O9    O  O      0  -0.506  79.3326  -26.4939  100.5481
 3CY  C28   C  CH2    0  -0.609  78.5354  -23.2563  103.1594
 3CY  C29   C  C      0   0.416  78.4791  -23.8200  104.5972
 3CY  O8    O  OC    -1  -0.610  79.0234  -23.1285  105.4781
 3CY  O7    O  O      0  -0.601  77.8650  -24.8916  104.7568
 3CY  H1    H  H      0   0.254  75.1069  -15.2797   92.2225
 3CY  H2    H  H      0   0.257  74.8522  -14.4767   89.9059
 3CY  H3    H  H      0   0.257  73.3828  -15.6912   88.3261
 3CY  H4    H  H      0   0.257  72.1663  -17.7085   89.0857
 3CY  H5    H  H      0   0.254  72.4226  -18.5088   91.4022
 3CY  H71   H  HCH2   0   0.281  74.9041  -17.1814   93.7858
 3CY  H72   H  HCH2   0   0.283  73.7607  -18.4912   93.4673
 3CY  H81   H  HCH2   0   0.303  74.0154  -17.1789   96.2636
 3CY  H82   H  HCH2   0   0.300  72.8557  -18.4436   95.8782
 3CY  H10   H  HCH1   0   0.293  71.4189  -18.5030   98.1138
 3CY  HN1   H  HNH1   0   0.410  73.9503  -17.3575   99.1172
 3CY  H111  H  HCH2   0   0.228  71.8252  -15.8991   99.6526
 3CY  H112  H  HCH2   0   0.256  71.4227  -17.4455  100.3689
 3CY  H14   H  HCH1   0   0.319  75.4683  -19.2175   99.8825
 3CY  H151  H  HCH2   0   0.291  77.1266  -18.3737   98.3800
 3CY  H152  H  HCH2   0   0.270  75.7259  -17.7061   97.5595
 3CY  H17   H  HCR6   0   0.255  77.0721  -18.4395   95.0748
 3CY  H18   H  HCR6   0   0.255  77.1949  -20.4177   93.5823
 3CY  H19   H  HCR6   0   0.253  76.5053  -22.6342   94.3829
 3CY  H221  H  HCH2   0   0.268  75.3575  -23.9816   96.0656
 3CY  H222  H  HCH2   0   0.258  74.4274  -23.0136   97.1870
 3CY  H231  H  HCH2   0   0.254  76.9921  -24.5422   97.6922
 3CY  H232  H  HCH2   0   0.247  75.4651  -24.6040   98.5541
 3CY  H24   H  HCH1   0   0.293  77.6508  -22.5076   98.6377
 3CY  HN3   H  HNH1   0   0.399  76.4735  -24.1438  100.7862
 3CY  H27   H  HCH1   0   0.262  77.7842  -25.0370  102.2415
 3CY  HN4   H  HNH1   0   0.400  80.5729  -24.6588  102.7678
 3CY  H311  H  HCH3   0   0.249  82.1223  -26.1697  102.2753
 3CY  H312  H  HCH3   0   0.266  81.3984  -27.7206  101.8369
 3CY  H313  H  HCH3   0   0.265  82.0344  -26.6706  100.5820
 3CY  H281  H  HCH2   0   0.261  77.6291  -22.6611  103.0026
 3CY  H282  H  HCH2   0   0.234  79.3761  -22.5664  103.0471

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    1.498  0.020  1.498
 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    1.806  0.020  1.806
 3CY  C8   C9    single    1.510  0.020  1.510
 3CY  C8   H81   single    0.970  0.020  1.090
 3CY  C8   H82   single    0.970  0.020  1.090
 3CY  C9   C10   single    1.525  0.020  1.525
 3CY  C9   O1    double    1.205  0.020  1.205
 3CY  C10  N1    single    1.448  0.020  1.448
 3CY  C10  C11   single    1.517  0.020  1.517
 3CY  C10  H10   single    0.970  0.020  1.090
 3CY  N1   C13   single    1.345  0.020  1.345
 3CY  N1   HN1   single    0.860  0.020  1.020
 3CY  C11  C12   single    1.541  0.020  1.541
 3CY  C11  H111  single    0.970  0.020  1.090
 3CY  C11  H112  single    0.970  0.020  1.090
 3CY  C12  O2    deloc     1.245  0.020  1.245
 3CY  C12  O3    deloc     1.247  0.020  1.247
 3CY  C13  O4    double    1.217  0.020  1.217
 3CY  C13  C14   single    1.532  0.020  1.532
 3CY  C21  N2    single    1.400  0.020  1.400
 3CY  C21  C16   aromatic  1.387  0.020  1.387
 3CY  C21  C20   aromatic  1.385  0.020  1.385
 3CY  N2   C14   single    1.451  0.020  1.451
 3CY  N2   C25   single    1.355  0.020  1.355
 3CY  C14  C15   single    1.550  0.020  1.550
 3CY  C14  H14   single    0.970  0.020  1.090
 3CY  C15  C16   single    1.503  0.020  1.503
 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    1.500  0.020  1.500
 3CY  C22  C23   single    1.528  0.020  1.528
 3CY  C22  H221  single    0.970  0.020  1.090
 3CY  C22  H222  single    0.970  0.020  1.090
 3CY  C23  C24   single    1.533  0.020  1.533
 3CY  C23  H231  single    0.970  0.020  1.090
 3CY  C23  H232  single    0.970  0.020  1.090
 3CY  C24  C25   single    1.533  0.020  1.533
 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    1.525  0.020  1.525
 3CY  C26  O6    double    1.220  0.020  1.220
 3CY  C27  N4    single    1.440  0.020  1.440
 3CY  C27  C28   single    1.524  0.020  1.524
 3CY  C27  H27   single    0.970  0.020  1.090
 3CY  N4   C30   single    1.342  0.020  1.342
 3CY  N4   HN4   single    0.860  0.020  1.020
 3CY  C30  C31   single    1.507  0.020  1.507
 3CY  C30  O9    double    1.225  0.020  1.225
 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    1.545  0.020  1.545
 3CY  C28  H281  single    0.970  0.020  1.090
 3CY  C28  H282  single    0.970  0.020  1.090
 3CY  C29  O8    deloc     1.245  0.020  1.245
 3CY  C29  O7    deloc     1.245  0.020  1.245

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    119.58  3.000
 3CY  H1    C1   C2    119.82  3.000
 3CY  C6    C1   C2    120.61  3.000
 3CY  H2    C2   C3    120.11  3.000
 3CY  H2    C2   C1    119.82  3.000
 3CY  C3    C2   C1    120.07  3.000
 3CY  H3    C3   C4    120.14  3.000
 3CY  H3    C3   C2    120.17  3.000
 3CY  C4    C3   C2    119.69  3.000
 3CY  H4    C4   C5    119.79  3.000
 3CY  H4    C4   C3    120.09  3.000
 3CY  C5    C4   C3    120.12  3.000
 3CY  H5    C5   C6    119.65  3.000
 3CY  H5    C5   C4    119.79  3.000
 3CY  C6    C5   C4    120.56  3.000
 3CY  C7    C6   C5    120.63  3.000
 3CY  C7    C6   C1    120.39  3.000
 3CY  C5    C6   C1    118.95  3.000
 3CY  H72   C7   H71   108.15  3.000
 3CY  H72   C7   S1    109.23  3.000
 3CY  H71   C7   S1    109.16  3.000
 3CY  H72   C7   C6    111.23  3.000
 3CY  H71   C7   C6    110.96  3.000
 3CY  S1    C7   C6    108.08  3.000
 3CY  C8    S1   C7     98.12  3.000
 3CY  H82   C8   H81   107.02  3.000
 3CY  H82   C8   C9    110.05  3.000
 3CY  H81   C8   C9    108.90  3.000
 3CY  H82   C8   S1    110.70  3.000
 3CY  H81   C8   S1    109.64  3.000
 3CY  C9    C8   S1    110.45  3.000
 3CY  O1    C9   C10   122.45  3.000
 3CY  O1    C9   C8    121.42  3.000
 3CY  C10   C9   C8    116.12  3.000
 3CY  H10   C10  C11   108.46  3.000
 3CY  H10   C10  N1    107.41  3.000
 3CY  C11   C10  N1    112.42  3.000
 3CY  H10   C10  C9    105.48  3.000
 3CY  C11   C10  C9    112.75  3.000
 3CY  N1    C10  C9    109.93  3.000
 3CY  HN1   N1   C13   118.86  3.000
 3CY  HN1   N1   C10   117.03  3.000
 3CY  C13   N1   C10   124.09  3.000
 3CY  H112  C11  H111  106.31  3.000
 3CY  H112  C11  C12   107.28  3.000
 3CY  H111  C11  C12   110.77  3.000
 3CY  H112  C11  C10   107.38  3.000
 3CY  H111  C11  C10   111.00  3.000
 3CY  C12   C11  C10   113.70  3.000
 3CY  O3    C12  O2    126.83  3.000
 3CY  O3    C12  C11   116.66  3.000
 3CY  O2    C12  C11   116.44  3.000
 3CY  C14   C13  O4    121.81  3.000
 3CY  C14   C13  N1    114.10  3.000
 3CY  O4    C13  N1    124.06  3.000
 3CY  C20   C21  C16   123.41  3.000
 3CY  C20   C21  N2    126.45  3.000
 3CY  C16   C21  N2    109.78  3.000
 3CY  C25   N2   C14   123.83  3.000
 3CY  C25   N2   C21   126.99  3.000
 3CY  C14   N2   C21   108.24  3.000
 3CY  H14   C14  C15   112.14  3.000
 3CY  H14   C14  N2    111.13  3.000
 3CY  C15   C14  N2    102.44  3.000
 3CY  H14   C14  C13   110.17  3.000
 3CY  C15   C14  C13   111.41  3.000
 3CY  N2    C14  C13   109.31  3.000
 3CY  H152  C15  H151  107.12  3.000
 3CY  H152  C15  C16   113.44  3.000
 3CY  H151  C15  C16   111.36  3.000
 3CY  H152  C15  C14   112.93  3.000
 3CY  H151  C15  C14   110.16  3.000
 3CY  C16   C15  C14   101.85  3.000
 3CY  C17   C16  C15   131.85  3.000
 3CY  C17   C16  C21   119.63  3.000
 3CY  C15   C16  C21   108.47  3.000
 3CY  H17   C17  C18   120.61  3.000
 3CY  H17   C17  C16   121.01  3.000
 3CY  C18   C17  C16   118.38  3.000
 3CY  H18   C18  C19   119.45  3.000
 3CY  H18   C18  C17   119.64  3.000
 3CY  C19   C18  C17   120.87  3.000
 3CY  H19   C19  C20   119.00  3.000
 3CY  H19   C19  C18   119.48  3.000
 3CY  C20   C19  C18   121.47  3.000
 3CY  C22   C20  C19   124.24  3.000
 3CY  C22   C20  C21   119.33  3.000
 3CY  C19   C20  C21   116.00  3.000
 3CY  H222  C22  H221  106.29  3.000
 3CY  H222  C22  C23   108.73  3.000
 3CY  H221  C22  C23   108.99  3.000
 3CY  H222  C22  C20   106.96  3.000
 3CY  H221  C22  C20   110.08  3.000
 3CY  C23   C22  C20   115.38  3.000
 3CY  H232  C23  H231  106.92  3.000
 3CY  H232  C23  C24   109.48  3.000
 3CY  H231  C23  C24   106.62  3.000
 3CY  H232  C23  C22   108.76  3.000
 3CY  H231  C23  C22   110.21  3.000
 3CY  C24   C23  C22   114.57  3.000
 3CY  H24   C24  N3    106.81  3.000
 3CY  H24   C24  C25   106.22  3.000
 3CY  N3    C24  C25   109.51  3.000
 3CY  H24   C24  C23   107.83  3.000
 3CY  N3    C24  C23   110.27  3.000
 3CY  C25   C24  C23   115.75  3.000
 3CY  O5    C25  C24   122.74  3.000
 3CY  O5    C25  N2    121.99  3.000
 3CY  C24   C25  N2    115.03  3.000
 3CY  HN3   N3   C26   118.37  3.000
 3CY  HN3   N3   C24   117.49  3.000
 3CY  C26   N3   C24   124.05  3.000
 3CY  O6    C26  C27   122.08  3.000
 3CY  O6    C26  N3    123.90  3.000
 3CY  C27   C26  N3    113.93  3.000
 3CY  H27   C27  C28   108.54  3.000
 3CY  H27   C27  N4    109.34  3.000
 3CY  C28   C27  N4    109.72  3.000
 3CY  H27   C27  C26   109.74  3.000
 3CY  C28   C27  C26   108.90  3.000
 3CY  N4    C27  C26   110.58  3.000
 3CY  HN4   N4   C30   119.41  3.000
 3CY  HN4   N4   C27   118.58  3.000
 3CY  C30   N4   C27   121.71  3.000
 3CY  O9    C30  C31   122.23  3.000
 3CY  O9    C30  N4    121.78  3.000
 3CY  C31   C30  N4    115.98  3.000
 3CY  H313  C31  H312  107.27  3.000
 3CY  H313  C31  H311  108.52  3.000
 3CY  H312  C31  H311  108.40  3.000
 3CY  H313  C31  C30   109.50  3.000
 3CY  H312  C31  C30   109.34  3.000
 3CY  H311  C31  C30   113.61  3.000
 3CY  H282  C28  H281  106.18  3.000
 3CY  H282  C28  C29   110.71  3.000
 3CY  H281  C28  C29   107.53  3.000
 3CY  H282  C28  C27   109.77  3.000
 3CY  H281  C28  C27   108.44  3.000
 3CY  C29   C28  C27   113.87  3.000
 3CY  O7    C29  O8    127.07  3.000
 3CY  O7    C29  C28   116.82  3.000
 3CY  O8    C29  C28   116.08  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  Var_01    C14   C15  C16  C21   -17.39  30.0  1
 3CY  Var_02    C23   C22  C20  C21   -65.51  30.0  1
 3CY  Var_03    C16   C21  N2   C14    19.92  30.0  1
 3CY  Var_04    C24   C23  C22  C20    37.15  30.0  1
 3CY  Var_05    S1    C7   C6   C1     87.39  30.0  2
 3CY  Var_06    C9    C8   S1   C7    179.31  30.0  3
 3CY  Var_07    C10   C9   C8   S1    167.21  30.0  3
 3CY  Var_08    O2    C12  C11  C10  -153.61  30.0  3
 3CY  Var_09    O8    C29  C28  C27   147.91  30.0  3
 3CY  Var_10    H311  C31  C30  N4     -2.30  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-3  C28  0.020
 3CY  plan-3  C29  0.020
 3CY  plan-3  O8   0.020
 3CY  plan-3  O7   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

