# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 10:54:36 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[C@@]2(O)SCC(=N2)C3=NC(=C\c4ccc(O)cc4)/C(=O)N3CC(O)=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
 CFY  CFY  "[(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid"  L-peptide  54  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CFY
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
 CFY  N     N  NH2    0  -0.774   2.7555  -1.4523   0.1505
 CFY  CA1   C  CH1    0  -0.105   3.3459  -0.1930  -0.2231
 CFY  C1    C  CT     0   0.242   2.3814   0.7616  -0.9645
 CFY  O1    O  OH1    0  -0.661   3.0163   1.9524  -1.1998
 CFY  CB1   C  CH2    0  -0.535   4.6276  -0.4334  -1.0289
 CFY  CG1   C  CR6    0   0.168   5.6799  -1.1251  -0.2102
 CFY  CD1   C  CR16   0  -0.310   6.5112  -0.3885   0.6316
 CFY  CE1   C  CR16   0  -0.241   7.4726  -1.0140   1.4144
 CFY  CZ1   C  CR16   0  -0.275   7.6210  -2.3941   1.3634
 CFY  CE2   C  CR16   0  -0.245   6.8008  -3.1389   0.5251
 CFY  CD2   C  CR16   0  -0.310   5.8374  -2.5077  -0.2507
 CFY  N2    N  N      0  -0.335   1.2075   0.9789  -0.1669
 CFY  CA2   C  C      0   0.155   0.1143   0.5919  -0.6640
 CFY  C2    C  CR5    0   0.543  -1.1397   0.9355   0.0169
 CFY  CB2   C  CH2    0  -0.605   0.0749  -0.1376  -1.9711
 CFY  SG    S  S2     0  -0.066   1.7764  -0.0457  -2.5635
 CFY  N3    N  N      0  -0.474  -2.1476   0.1432   0.1237
 CFY  CA3   C  CR5    0   0.086  -3.1063   0.8602   0.8285
 CFY  C3    C  CR5    0   0.533  -2.5809   2.2155   1.1122
 CFY  O3    O  O      0  -0.453  -3.1047   3.1671   1.6570
 CFY  CB3   C  C1     0  -0.392  -4.3278   0.4486   1.2285
 CFY  CG2   C  CR6    0   0.133  -4.9830  -0.8232   1.0442
 CFY  CD3   C  CR16   0  -0.293  -4.4337  -1.8996   0.3309
 CFY  CD4   C  CR16   0  -0.281  -6.2543  -0.9977   1.6115
 CFY  CE3   C  CR16   0  -0.361  -5.1237  -3.0863   0.1927
 CFY  CE4   C  CR16   0  -0.331  -6.9515  -2.1806   1.4821
 CFY  CZ2   C  CR6    0   0.366  -6.3889  -3.2380   0.7661
 CFY  OH    O  OH1    0  -0.616  -7.0987  -4.3684   0.6582
 CFY  N4    N  NR5    0  -0.548  -1.3067   2.1750   0.5902
 CFY  CA4   C  CH2    0  -0.423  -0.4314   3.3083   0.3899
 CFY  C     C  C      0   0.436  -0.0240   3.4423  -1.0961
 CFY  O     O  O      0  -0.553  -0.8446   3.0517  -1.9349
 CFY  OXT   O  OC    -1  -0.613   1.1083   3.9368  -1.3108
 CFY  HN1   H  HNH2   0   0.350   1.9715  -1.3166   0.7750
 CFY  HN2   H  HNH2   0   0.340   2.4065  -1.9328  -0.6717
 CFY  HA1   H  HCH1   0   0.259   3.6173   0.3364   0.6979
 CFY  HO1   H  HOH1   0   0.465   2.3509   2.6706  -1.3196
 CFY  HB11  H  HCH2   0   0.246   4.3857  -1.0352  -1.9100
 CFY  HB12  H  HCH2   0   0.260   5.0167   0.5189  -1.3912
 CFY  HD1   H  HCR6   0   0.243   6.4057   0.6899   0.6745
 CFY  HE1   H  HCR6   0   0.251   8.1079  -0.4219   2.0609
 CFY  HZ1   H  HCR6   0   0.251   8.3726  -2.8856   1.9678
 CFY  HE2   H  HCR6   0   0.250   6.9117  -4.2149   0.4757
 CFY  HD2   H  HCR6   0   0.239   5.2021  -3.0977  -0.9001
 CFY  HB21  H  HCH2   0   0.302  -0.2493  -1.1694  -1.8207
 CFY  HB22  H  HCH2   0   0.300  -0.6209   0.3444  -2.6570
 CFY  HB31  H  H      0   0.271  -4.9005   1.1892   1.7786
 CFY  HD3   H  HCR6   0   0.279  -3.4566  -1.8017  -0.1200
 CFY  HD4   H  HCR6   0   0.265  -6.7031  -0.1849   2.1694
 CFY  HE3   H  HCR6   0   0.279  -4.6787  -3.9024  -0.3647
 CFY  HE4   H  HCR6   0   0.272  -7.9307  -2.2933   1.9295
 CFY  HOH   H  HOH1   0   0.481  -6.6245  -5.0220   0.1309
 CFY  HA41  H  HCH2   0   0.276  -0.9819   4.2016   0.6937
 CFY  HA42  H  HCH2   0   0.263   0.4461   3.2311   1.0288

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
 CFY  CE1  CZ1   aromatic  1.389  0.020  1.389
 CFY  CE1  CD1   aromatic  1.389  0.020  1.389
 CFY  CZ1  CE2   aromatic  1.389  0.020  1.389
 CFY  CD1  CG1   aromatic  1.394  0.020  1.394
 CFY  CE2  CD2   aromatic  1.389  0.020  1.389
 CFY  CG1  CD2   aromatic  1.392  0.020  1.392
 CFY  CG1  CB1   single    1.502  0.020  1.502
 CFY  CB1  CA1   single    1.533  0.020  1.533
 CFY  OH   CZ2   single    1.339  0.020  1.339
 CFY  N    CA1   single    1.440  0.020  1.440
 CFY  CE3  CZ2   aromatic  1.397  0.020  1.397
 CFY  CE3  CD3   aromatic  1.380  0.020  1.380
 CFY  CZ2  CE4   aromatic  1.395  0.020  1.395
 CFY  SG   CB2   single    1.804  0.020  1.804
 CFY  SG   C1    single    1.891  0.020  1.891
 CFY  CA1  C1    single    1.546  0.020  1.546
 CFY  CB2  CA2   single    1.498  0.020  1.498
 CFY  CD3  CG2   aromatic  1.403  0.020  1.403
 CFY  CE4  CD4   aromatic  1.379  0.020  1.379
 CFY  C1   N2    single    1.436  0.020  1.436
 CFY  C1   O1    single    1.370  0.020  1.370
 CFY  CG2  CD4   aromatic  1.403  0.020  1.403
 CFY  CG2  CB3   single    1.442  0.020  1.442
 CFY  CA2  N2    double    1.262  0.020  1.262
 CFY  CA2  C2    single    1.468  0.020  1.468
 CFY  N3   C2    double    1.286  0.020  1.286
 CFY  N3   CA3   single    1.389  0.020  1.389
 CFY  C2   N4    single    1.376  0.020  1.376
 CFY  CB3  CA3   double    1.350  0.020  1.350
 CFY  CA3  C3    single    1.481  0.020  1.481
 CFY  N4   C3    single    1.378  0.020  1.378
 CFY  N4   CA4   single    1.446  0.020  1.446
 CFY  C3   O3    double    1.215  0.020  1.215
 CFY  CA4  C     single    1.547  0.020  1.547
 CFY  C    O     deloc     1.237  0.020  1.237
 CFY  C    OXT   deloc     1.254  0.020  1.254
 CFY  N    HN1   single    0.890  0.020  1.040
 CFY  N    HN2   single    0.890  0.020  1.040
 CFY  CA1  HA1   single    0.970  0.020  1.090
 CFY  O1   HO1   single    0.850  0.020  0.980
 CFY  CB1  HB11  single    0.970  0.020  1.090
 CFY  CB1  HB12  single    0.970  0.020  1.090
 CFY  CD1  HD1   single    0.930  0.020  1.080
 CFY  CE1  HE1   single    0.930  0.020  1.080
 CFY  CZ1  HZ1   single    0.930  0.020  1.080
 CFY  CE2  HE2   single    0.930  0.020  1.080
 CFY  CD2  HD2   single    0.930  0.020  1.080
 CFY  CB2  HB21  single    0.970  0.020  1.090
 CFY  CB2  HB22  single    0.970  0.020  1.090
 CFY  CB3  HB31  single    0.930  0.020  1.080
 CFY  CD3  HD3   single    0.930  0.020  1.080
 CFY  CD4  HD4   single    0.930  0.020  1.080
 CFY  CE3  HE3   single    0.930  0.020  1.080
 CFY  CE4  HE4   single    0.930  0.020  1.080
 CFY  OH   HOH   single    0.850  0.020  0.980
 CFY  CA4  HA41  single    0.970  0.020  1.090
 CFY  CA4  HA42  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
 CFY  HN2   N    HN1   107.30  3.000
 CFY  HN2   N    CA1   110.19  3.000
 CFY  HN1   N    CA1   111.14  3.000
 CFY  HA1   CA1  CB1   108.08  3.000
 CFY  HA1   CA1  C1    105.02  3.000
 CFY  CB1   CA1  C1    111.48  3.000
 CFY  HA1   CA1  N     107.81  3.000
 CFY  C1    CA1  N     114.10  3.000
 CFY  CB1   CA1  N     110.00  3.000
 CFY  SG    C1   N2    105.83  3.000
 CFY  N2    C1   O1    110.05  3.000
 CFY  SG    C1   O1    111.97  3.000
 CFY  O1    C1   CA1   109.26  3.000
 CFY  N2    C1   CA1   109.70  3.000
 CFY  SG    C1   CA1   109.97  3.000
 CFY  HO1   O1   C1    109.95  3.000
 CFY  HB12  CB1  HB11  106.95  3.000
 CFY  HB12  CB1  CG1   109.47  3.000
 CFY  HB11  CB1  CG1   109.91  3.000
 CFY  HB12  CB1  CA1   109.63  3.000
 CFY  HB11  CB1  CA1   108.95  3.000
 CFY  CG1   CB1  CA1   111.80  3.000
 CFY  CD2   CG1  CD1   118.36  3.000
 CFY  CD2   CG1  CB1   121.38  3.000
 CFY  CD1   CG1  CB1   120.25  3.000
 CFY  HD1   CD1  CE1   119.54  3.000
 CFY  HD1   CD1  CG1   119.43  3.000
 CFY  CE1   CD1  CG1   121.03  3.000
 CFY  HE1   CE1  CZ1   120.18  3.000
 CFY  HE1   CE1  CD1   119.77  3.000
 CFY  CZ1   CE1  CD1   120.06  3.000
 CFY  HZ1   CZ1  CE2   120.22  3.000
 CFY  HZ1   CZ1  CE1   120.32  3.000
 CFY  CE2   CZ1  CE1   119.46  3.000
 CFY  HE2   CE2  CD2   119.81  3.000
 CFY  HE2   CE2  CZ1   119.99  3.000
 CFY  CD2   CE2  CZ1   120.20  3.000
 CFY  HD2   CD2  CE2   119.62  3.000
 CFY  HD2   CD2  CG1   119.47  3.000
 CFY  CE2   CD2  CG1   120.90  3.000
 CFY  CA2   N2   C1    116.30  3.000
 CFY  CB2   CA2  C2    119.77  3.000
 CFY  C2    CA2  N2    119.06  3.000
 CFY  CB2   CA2  N2    121.07  3.000
 CFY  N4    C2   N3    115.16  3.000
 CFY  N4    C2   CA2   120.52  3.000
 CFY  N3    C2   CA2   124.32  3.000
 CFY  HB22  CB2  HB21  108.37  3.000
 CFY  HB22  CB2  SG    111.91  3.000
 CFY  HB21  CB2  SG    111.93  3.000
 CFY  HB22  CB2  CA2   110.54  3.000
 CFY  HB21  CB2  CA2   110.36  3.000
 CFY  SG    CB2  CA2   103.71  3.000
 CFY  CB2   SG   C1     92.63  3.000
 CFY  CA3   N3   C2    105.37  3.000
 CFY  CB3   CA3  C3    122.92  3.000
 CFY  C3    CA3  N3    108.94  3.000
 CFY  CB3   CA3  N3    128.14  3.000
 CFY  N4    C3   O3    126.27  3.000
 CFY  O3    C3   CA3   130.51  3.000
 CFY  N4    C3   CA3   103.22  3.000
 CFY  HB31  CB3  CG2   115.25  3.000
 CFY  HB31  CB3  CA3   114.80  3.000
 CFY  CG2   CB3  CA3   129.95  3.000
 CFY  CD4   CG2  CD3   117.70  3.000
 CFY  CD4   CG2  CB3   118.01  3.000
 CFY  CD3   CG2  CB3   124.29  3.000
 CFY  HD3   CD3  CE3   119.23  3.000
 CFY  HD3   CD3  CG2   119.78  3.000
 CFY  CE3   CD3  CG2   120.99  3.000
 CFY  HD4   CD4  CE4   118.85  3.000
 CFY  HD4   CD4  CG2   119.36  3.000
 CFY  CE4   CD4  CG2   121.79  3.000
 CFY  HE3   CE3  CZ2   120.07  3.000
 CFY  HE3   CE3  CD3   119.60  3.000
 CFY  CZ2   CE3  CD3   120.34  3.000
 CFY  HE4   CE4  CZ2   119.86  3.000
 CFY  HE4   CE4  CD4   120.52  3.000
 CFY  CZ2   CE4  CD4   119.62  3.000
 CFY  OH    CZ2  CE4   117.86  3.000
 CFY  CE4   CZ2  CE3   119.56  3.000
 CFY  OH    CZ2  CE3   122.58  3.000
 CFY  HOH   OH   CZ2   110.82  3.000
 CFY  CA4   N4   C3    126.11  3.000
 CFY  CA4   N4   C2    125.10  3.000
 CFY  C3    N4   C2    107.26  3.000
 CFY  HA42  CA4  HA41  107.52  3.000
 CFY  HA42  CA4  C     110.97  3.000
 CFY  HA41  CA4  C     109.21  3.000
 CFY  HA42  CA4  N4    110.56  3.000
 CFY  HA41  CA4  N4    107.31  3.000
 CFY  C     CA4  N4    111.13  3.000
 CFY  OXT   C    O     127.41  3.000
 CFY  OXT   C    CA4   115.88  3.000
 CFY  O     C    CA4   116.72  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
 CFY  CONST_01  CZ1   CE1  CD1  CG1     0.00   0.0  0
 CFY  CONST_02  CZ1   CE2  CD2  CG1     0.00   0.0  0
 CFY  CONST_03  CE2   CZ1  CE1  CD1     0.00   0.0  0
 CFY  CONST_04  CE2   CD2  CG1  CD1     0.00   0.0  0
 CFY  CONST_05  CD2   CE2  CZ1  CE1     0.00   0.0  0
 CFY  CONST_06  CD2   CG1  CD1  CE1     0.00   0.0  0
 CFY  CONST_07  CZ2   CE3  CD3  CG2     0.00   0.0  0
 CFY  CONST_08  CZ2   CE4  CD4  CG2     0.00   0.0  0
 CFY  CONST_09  CE4   CZ2  CE3  CD3     0.00   0.0  0
 CFY  CONST_10  CE4   CD4  CG2  CD3     0.00   0.0  0
 CFY  CONST_11  CE3   CZ2  CE4  CD4     0.00   0.0  0
 CFY  CONST_12  CE3   CD3  CG2  CD4     0.00   0.0  0
 CFY  CONST_13  CA3   N3   C2   CA2   180.00   0.0  0
 CFY  CONST_14  C3    N4   C2   CA2   180.00   0.0  0
 CFY  CONST_15  C3    CA3  N3   C2      0.00   0.0  0
 CFY  CONST_16  CA3   C3   N4   C2      0.00   0.0  0
 CFY  CONST_17  C3    N4   C2   N3      0.00   0.0  0
 CFY  CONST_18  N4    C3   CA3  N3      0.00   0.0  0
 CFY  CONST_19  N4    C2   N3   CA3     0.00   0.0  0
 CFY  CONST_20  CE1   CD1  CG1  CB1   180.00   0.0  0
 CFY  CONST_21  CE2   CD2  CG1  CB1   180.00   0.0  0
 CFY  CONST_22  CE3   CD3  CG2  CB3   180.00   0.0  0
 CFY  CONST_23  CE4   CD4  CG2  CB3   180.00   0.0  0
 CFY  CONST_24  OH    CZ2  CE3  CD3   180.00   0.0  0
 CFY  CONST_25  OH    CZ2  CE4  CD4   180.00   0.0  0
 CFY  CONST_26  CA4   N4   C2   CA2     0.00   0.0  0
 CFY  CONST_27  O3    C3   N4   C2    180.00   0.0  0
 CFY  CONST_28  CA4   N4   C2   N3    180.00   0.0  0
 CFY  CONST_29  CG2   CB3  CA3  N3      0.00   0.0  0
 CFY  CONST_30  CA4   N4   C3   CA3   180.00   0.0  0
 CFY  CONST_31  CG2   CB3  CA3  C3    180.00   0.0  0
 CFY  CONST_32  HE1   CE1  CD1  CG1   180.00   0.0  0
 CFY  CONST_33  HE2   CE2  CD2  CG1   180.00   0.0  0
 CFY  CONST_34  HZ1   CZ1  CE1  CD1   180.00   0.0  0
 CFY  CONST_35  HD2   CD2  CG1  CD1   180.00   0.0  0
 CFY  CONST_36  HE2   CE2  CZ1  CE1   180.00   0.0  0
 CFY  CONST_37  HD1   CD1  CE1  CZ1   180.00   0.0  0
 CFY  CONST_38  HD2   CD2  CE2  CZ1   180.00   0.0  0
 CFY  CONST_39  HE1   CE1  CZ1  CE2   180.00   0.0  0
 CFY  CONST_40  HZ1   CZ1  CE2  CD2   180.00   0.0  0
 CFY  CONST_41  HD1   CD1  CG1  CD2   180.00   0.0  0
 CFY  CONST_42  HE3   CE3  CD3  CG2   180.00   0.0  0
 CFY  CONST_43  HE4   CE4  CD4  CG2   180.00   0.0  0
 CFY  CONST_44  HD4   CD4  CG2  CD3   180.00   0.0  0
 CFY  CONST_45  HD3   CD3  CG2  CD4   180.00   0.0  0
 CFY  CONST_46  HE4   CE4  CZ2  CE3   180.00   0.0  0
 CFY  CONST_47  HE3   CE3  CZ2  CE4   180.00   0.0  0
 CFY  CONST_48  HD3   CD3  CE3  CZ2   180.00   0.0  0
 CFY  CONST_49  HD4   CD4  CE4  CZ2   180.00   0.0  0
 CFY  CONST_50  CA4   N4   C3   O3      0.00   0.0  0
 CFY  CONST_51  HB31  CB3  CA3  N3    180.00   0.0  0
 CFY  CONST_52  HB31  CB3  CA3  C3      0.00   0.0  0
 CFY  Var_01    CA2   CB2  SG   C1      5.78  30.0  1
 CFY  Var_02    CB2   CA2  N2   C1      4.12  30.0  1
 CFY  Var_03    C2    CA2  N2   C1   -172.26  30.0  1
 CFY  Var_04    SG    CB2  CA2  N2     -7.08  30.0  1
 CFY  Var_05    N3    C2   CA2  N2   -141.01  30.0  2
 CFY  Var_06    N4    C2   CA2  N2     39.39  30.0  2
 CFY  Var_07    SG    CB2  CA2  C2    169.28  30.0  1
 CFY  Var_08    N3    C2   CA2  CB2    42.56  30.0  2
 CFY  Var_09    N4    C2   CA2  CB2  -137.04  30.0  2
 CFY  Var_10    CD3   CG2  CB3  CA3    -2.32  30.0  2
 CFY  Var_11    CD4   CG2  CB3  CA3   177.83  30.0  2
 CFY  Var_12    HB21  CB2  SG   C1   -113.19  30.0  1
 CFY  Var_13    HB22  CB2  SG   C1    124.94  30.0  1
 CFY  Var_14    HB21  CB2  CA2  N2    112.96  30.0  1
 CFY  Var_15    HB22  CB2  CA2  N2   -127.18  30.0  1
 CFY  Var_16    HB21  CB2  CA2  C2    -70.68  30.0  1
 CFY  Var_17    HB22  CB2  CA2  C2     49.18  30.0  1
 CFY  Var_18    CD1   CG1  CB1  CA1   -83.64  30.0  3
 CFY  Var_19    CD2   CG1  CB1  CA1    95.23  30.0  3
 CFY  Var_20    C     CA4  N4   C2     42.63  30.0  3
 CFY  Var_21    C     CA4  N4   C3   -121.41  30.0  3
 CFY  Var_22    HB11  CB1  CG1  CD1   155.23  30.0  2
 CFY  Var_23    HB12  CB1  CG1  CD1    38.04  30.0  2
 CFY  Var_24    HB11  CB1  CG1  CD2   -25.90  30.0  2
 CFY  Var_25    HB12  CB1  CG1  CD2  -143.09  30.0  2
 CFY  Var_26    HA41  CA4  N4   C2    161.97  30.0  3
 CFY  Var_27    HA42  CA4  N4   C2    -81.05  30.0  3
 CFY  Var_28    HA41  CA4  N4   C3     -2.08  30.0  3
 CFY  Var_29    HA42  CA4  N4   C3    114.90  30.0  3
 CFY  Var_30    HB31  CB3  CG2  CD3   178.09  30.0  2
 CFY  Var_31    HB31  CB3  CG2  CD4    -1.77  30.0  2
 CFY  Var_32    O     C    CA4  N4     30.58  30.0  3
 CFY  Var_33    OXT   C    CA4  N4   -149.35  30.0  3
 CFY  Var_34    HA41  CA4  C    O     -87.60  30.0  2
 CFY  Var_35    HA42  CA4  C    O     154.04  30.0  2
 CFY  Var_36    HA41  CA4  C    OXT    92.46  30.0  2
 CFY  Var_37    HA42  CA4  C    OXT   -25.90  30.0  2

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
 CFY  chir_01  CA1  CB1  N   C1   positiv
 CFY  chir_02  C1   SG   N2  CA1  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
 CFY  plan-1  CA2   0.020
 CFY  plan-1  C2    0.020
 CFY  plan-1  N3    0.020
 CFY  plan-1  CA3   0.020
 CFY  plan-1  C3    0.020
 CFY  plan-1  O3    0.020
 CFY  plan-1  CB3   0.020
 CFY  plan-1  CG2   0.020
 CFY  plan-1  N4    0.020
 CFY  plan-1  CA4   0.020
 CFY  plan-1  HB31  0.020
 CFY  plan-2  CB1   0.020
 CFY  plan-2  CG1   0.020
 CFY  plan-2  CD1   0.020
 CFY  plan-2  CE1   0.020
 CFY  plan-2  CZ1   0.020
 CFY  plan-2  CE2   0.020
 CFY  plan-2  CD2   0.020
 CFY  plan-2  HD1   0.020
 CFY  plan-2  HE1   0.020
 CFY  plan-2  HZ1   0.020
 CFY  plan-2  HE2   0.020
 CFY  plan-2  HD2   0.020
 CFY  plan-3  CB3   0.020
 CFY  plan-3  CG2   0.020
 CFY  plan-3  CD3   0.020
 CFY  plan-3  CD4   0.020
 CFY  plan-3  CE3   0.020
 CFY  plan-3  CE4   0.020
 CFY  plan-3  CZ2   0.020
 CFY  plan-3  OH    0.020
 CFY  plan-3  HD3   0.020
 CFY  plan-3  HD4   0.020
 CFY  plan-3  HE3   0.020
 CFY  plan-3  HE4   0.020
 CFY  plan-4  CA4   0.020
 CFY  plan-4  C     0.020
 CFY  plan-4  O     0.020
 CFY  plan-4  OXT   0.020

