# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 22:05:56 2020
#   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  55  33  .  2022-09-22  2022-11-17
;
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  -0.775   2.9564  -1.0678   0.5725
 CFY  CA1   C  CH1   0  -0.103   3.3574  -0.1868  -0.4913
 CFY  C1    C  CR5   0   0.238   2.2054   0.2257  -1.4405
 CFY  O1    O  OH1   0  -0.621   2.7011   1.1381  -2.3438
 CFY  CB1   C  CH2   0  -0.538   4.5280  -0.8055  -1.2638
 CFY  CG1   C  CR6   0   0.167   5.7450  -0.9647  -0.3969
 CFY  CD1   C  CR16  0  -0.309   6.6226   0.1018  -0.2172
 CFY  CE1   C  CR16  0  -0.241   7.7410  -0.0219   0.5969
 CFY  CZ1   C  CR16  0  -0.275   8.0013  -1.2230   1.2438
 CFY  CE2   C  CR16  0  -0.244   7.1342  -2.2945   1.0711
 CFY  CD2   C  CR16  0  -0.308   6.0150  -2.1624   0.2600
 CFY  N2    N  N     0  -0.363   1.1454   0.7983  -0.6593
 CFY  CA2   C  CR5   0   0.211   0.0574   0.1565  -0.6421
 CFY  C2    C  CR5   0   0.546  -1.0872   0.6304   0.1323
 CFY  CB2   C  CH2   0  -0.608  -0.0923  -1.1129  -1.4324
 CFY  SG    S  S2    0  -0.039   1.4794  -1.2691  -2.3038
 CFY  N3    N  N     0  -0.467  -2.2116   0.0017   0.1209
 CFY  CA3   C  CR5   0   0.096  -3.0638   0.7133   0.9450
 CFY  C3    C  CR5   0   0.541  -2.3454   1.8846   1.4797
 CFY  O3    O  O     0  -0.445  -2.7107   2.7731   2.2212
 CFY  CB3   C  C1    0  -0.380  -4.3485   0.4236   1.2573
 CFY  CG2   C  CR6   0   0.134  -5.1721  -0.6791   0.8396
 CFY  CD3   C  CR16  0  -0.293  -4.7552  -1.6913  -0.0435
 CFY  CD4   C  CR16  0  -0.274  -6.4756  -0.7552   1.3516
 CFY  CE3   C  CR16  0  -0.313  -5.5985  -2.7229  -0.3891
 CFY  CE4   C  CR16  0  -0.377  -7.3280  -1.7859   1.0132
 CFY  CZ2   C  CR6   0   0.369  -6.8935  -2.7817   0.1380
 CFY  OH    O  OH1   0  -0.611  -7.6669  -3.8082  -0.2297
 CFY  N4    N  NR5   0  -0.580  -1.0795   1.7525   0.9348
 CFY  CA4   C  CH2   0  -0.437  -0.0190   2.6945   1.1436
 CFY  C     C  C     0   0.552   0.2549   3.5032  -0.1037
 CFY  O     O  O     0  -0.432  -0.4721   3.5391  -1.0601
 CFY  OXT   O  OH1   0  -0.587   1.3738   4.1962   0.0219
 CFY  HN1   H  HNH2  0   0.353   2.2532  -0.6471   1.1648
 CFY  HN2   H  HNH2  0   0.343   2.5759  -1.9321   0.2047
 CFY  HA1   H  HCH1  0   0.265   3.7028   0.7493  -0.0369
 CFY  HO1   H  HOH1  0   0.462   1.9975   1.4137  -2.9435
 CFY  HB11  H  HCH2  0   0.249   4.2221  -1.7796  -1.6571
 CFY  HB12  H  HCH2  0   0.263   4.7764  -0.1818  -2.1232
 CFY  HD1   H  HCR6  0   0.243   6.4303   1.0415  -0.7235
 CFY  HE1   H  HCR6  0   0.251   8.4112   0.8191   0.7226
 CFY  HZ1   H  HCR6  0   0.252   8.8746  -1.3241   1.8753
 CFY  HE2   H  HCR6  0   0.251   7.3289  -3.2353   1.5707
 CFY  HD2   H  HCR6  0   0.239   5.3428  -3.0022   0.1329
 CFY  HB21  H  HCH2  0   0.308  -0.2657  -1.9599  -0.7675
 CFY  HB22  H  HCH2  0   0.307  -0.9333  -1.0452  -2.1218
 CFY  HB31  H  H     0   0.277  -4.8256   1.1280   1.9320
 CFY  HD3   H  HCR6  0   0.282  -3.7583  -1.6638  -0.4588
 CFY  HD4   H  HCR6  0   0.271  -6.8259   0.0122   2.0313
 CFY  HE3   H  HCR6  0   0.275  -5.2640  -3.4962  -1.0688
 CFY  HE4   H  HCR6  0   0.282  -8.3289  -1.8194   1.4265
 CFY  HOH   H  HOH1  0   0.482  -8.5317  -3.7572   0.1952
 CFY  HA41  H  HCH2  0   0.317  -0.3299   3.3763   1.9391
 CFY  HA42  H  HCH2  0   0.310   0.8886   2.1990   1.4822
 CFY  HXT   H  HOH1  0   0.486   1.5222   4.7411  -0.7653

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  1.393  0.020  1.393
 CFY  CE2  CD2   aromatic  1.389  0.020  1.389
 CFY  CG1  CD2   aromatic  1.392  0.020  1.392
 CFY  CG1  CB1   single    1.503  0.020  1.503
 CFY  CB1  CA1   single    1.533  0.020  1.533
 CFY  OH   CZ2   single    1.337  0.020  1.337
 CFY  N    CA1   single    1.438  0.020  1.438
 CFY  CE3  CZ2   aromatic  1.399  0.020  1.399
 CFY  CE3  CD3   aromatic  1.377  0.020  1.377
 CFY  CZ2  CE4   aromatic  1.395  0.020  1.395
 CFY  SG   CB2   single    1.804  0.020  1.804
 CFY  SG   C1    single    1.873  0.020  1.873
 CFY  CA1  C1    single    1.549  0.020  1.549
 CFY  CB2  CA2   single    1.503  0.020  1.503
 CFY  CD3  CG2   aromatic  1.406  0.020  1.406
 CFY  CE4  CD4   aromatic  1.380  0.020  1.380
 CFY  C1   N2    single    1.436  0.020  1.436
 CFY  C1   O1    single    1.376  0.020  1.376
 CFY  CG2  CD4   aromatic  1.403  0.020  1.403
 CFY  CG2  CB3   single    1.438  0.020  1.438
 CFY  CA2  N2    double    1.263  0.020  1.263
 CFY  CA2  C2    single    1.461  0.020  1.461
 CFY  N3   C2    double    1.288  0.020  1.288
 CFY  N3   CA3   single    1.383  0.020  1.383
 CFY  C2   N4    single    1.380  0.020  1.380
 CFY  CB3  CA3   double    1.353  0.020  1.353
 CFY  CA3  C3    single    1.475  0.020  1.475
 CFY  N4   C3    single    1.385  0.020  1.385
 CFY  N4   CA4   single    1.434  0.020  1.434
 CFY  C3   O3    double    1.214  0.020  1.214
 CFY  CA4  C     single    1.512  0.020  1.512
 CFY  C    O     double    1.202  0.020  1.202
 CFY  C    OXT   single    1.322  0.020  1.322
 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
 CFY  OXT  HXT   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
 CFY  HN2   N    HN1   107.84  3.000
 CFY  HN2   N    CA1   111.01  3.000
 CFY  HN1   N    CA1   111.86  3.000
 CFY  HA1   CA1  CB1   108.23  3.000
 CFY  HA1   CA1  C1    105.12  3.000
 CFY  CB1   CA1  C1    111.51  3.000
 CFY  HA1   CA1  N     107.72  3.000
 CFY  C1    CA1  N     114.15  3.000
 CFY  CB1   CA1  N     109.78  3.000
 CFY  SG    C1   N2    106.43  3.000
 CFY  N2    C1   O1    111.01  3.000
 CFY  SG    C1   O1    111.48  3.000
 CFY  O1    C1   CA1   108.12  3.000
 CFY  N2    C1   CA1   108.78  3.000
 CFY  SG    C1   CA1   111.00  3.000
 CFY  HO1   O1   C1    109.56  3.000
 CFY  HB12  CB1  HB11  106.83  3.000
 CFY  HB12  CB1  CG1   109.31  3.000
 CFY  HB11  CB1  CG1   109.85  3.000
 CFY  HB12  CB1  CA1   109.89  3.000
 CFY  HB11  CB1  CA1   109.09  3.000
 CFY  CG1   CB1  CA1   111.74  3.000
 CFY  CD2   CG1  CD1   118.40  3.000
 CFY  CD2   CG1  CB1   121.35  3.000
 CFY  CD1   CG1  CB1   120.24  3.000
 CFY  HD1   CD1  CE1   119.57  3.000
 CFY  HD1   CD1  CG1   119.44  3.000
 CFY  CE1   CD1  CG1   120.99  3.000
 CFY  HE1   CE1  CZ1   120.11  3.000
 CFY  HE1   CE1  CD1   119.83  3.000
 CFY  CZ1   CE1  CD1   120.06  3.000
 CFY  HZ1   CZ1  CE2   120.27  3.000
 CFY  HZ1   CZ1  CE1   120.25  3.000
 CFY  CE2   CZ1  CE1   119.48  3.000
 CFY  HE2   CE2  CD2   119.81  3.000
 CFY  HE2   CE2  CZ1   120.04  3.000
 CFY  CD2   CE2  CZ1   120.15  3.000
 CFY  HD2   CD2  CE2   119.67  3.000
 CFY  HD2   CD2  CG1   119.42  3.000
 CFY  CE2   CD2  CG1   120.91  3.000
 CFY  CA2   N2   C1    116.14  3.000
 CFY  CB2   CA2  C2    118.34  3.000
 CFY  C2    CA2  N2    121.14  3.000
 CFY  CB2   CA2  N2    120.52  3.000
 CFY  N4    C2   N3    114.02  3.000
 CFY  N4    C2   CA2   124.60  3.000
 CFY  N3    C2   CA2   121.38  3.000
 CFY  HB22  CB2  HB21  108.13  3.000
 CFY  HB22  CB2  SG    111.86  3.000
 CFY  HB21  CB2  SG    111.46  3.000
 CFY  HB22  CB2  CA2   110.92  3.000
 CFY  HB21  CB2  CA2   110.57  3.000
 CFY  SG    CB2  CA2   103.91  3.000
 CFY  CB2   SG   C1     92.64  3.000
 CFY  CA3   N3   C2    106.35  3.000
 CFY  CB3   CA3  C3    123.28  3.000
 CFY  C3    CA3  N3    108.95  3.000
 CFY  CB3   CA3  N3    127.77  3.000
 CFY  N4    C3   O3    125.85  3.000
 CFY  O3    C3   CA3   131.04  3.000
 CFY  N4    C3   CA3   103.12  3.000
 CFY  HB31  CB3  CG2   115.23  3.000
 CFY  HB31  CB3  CA3   114.93  3.000
 CFY  CG2   CB3  CA3   129.83  3.000
 CFY  CD4   CG2  CD3   117.75  3.000
 CFY  CD4   CG2  CB3   117.89  3.000
 CFY  CD3   CG2  CB3   124.36  3.000
 CFY  HD3   CD3  CE3   119.20  3.000
 CFY  HD3   CD3  CG2   119.77  3.000
 CFY  CE3   CD3  CG2   121.02  3.000
 CFY  HD4   CD4  CE4   118.91  3.000
 CFY  HD4   CD4  CG2   119.41  3.000
 CFY  CE4   CD4  CG2   121.68  3.000
 CFY  HE3   CE3  CZ2   119.50  3.000
 CFY  HE3   CE3  CD3   120.24  3.000
 CFY  CZ2   CE3  CD3   120.25  3.000
 CFY  HE4   CE4  CZ2   120.33  3.000
 CFY  HE4   CE4  CD4   120.02  3.000
 CFY  CZ2   CE4  CD4   119.65  3.000
 CFY  OH    CZ2  CE4   122.71  3.000
 CFY  CE4   CZ2  CE3   119.64  3.000
 CFY  OH    CZ2  CE3   117.65  3.000
 CFY  HOH   OH   CZ2   110.91  3.000
 CFY  CA4   N4   C3    123.80  3.000
 CFY  CA4   N4   C2    128.56  3.000
 CFY  C3    N4   C2    107.54  3.000
 CFY  HA42  CA4  HA41  107.16  3.000
 CFY  HA42  CA4  C     110.45  3.000
 CFY  HA41  CA4  C     108.57  3.000
 CFY  HA42  CA4  N4    111.29  3.000
 CFY  HA41  CA4  N4    107.79  3.000
 CFY  C     CA4  N4    111.43  3.000
 CFY  OXT   C    O     124.89  3.000
 CFY  OXT   C    CA4   110.81  3.000
 CFY  O     C    CA4   124.27  3.000
 CFY  HXT   OXT  C     110.32  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  CA4  N4   C3   CA3  180.00   0.0  0
 CFY  CONST_30  HE1  CE1  CD1  CG1  180.00   0.0  0
 CFY  CONST_31  HE2  CE2  CD2  CG1  180.00   0.0  0
 CFY  CONST_32  HZ1  CZ1  CE1  CD1  180.00   0.0  0
 CFY  CONST_33  HD2  CD2  CG1  CD1  180.00   0.0  0
 CFY  CONST_34  HD1  CD1  CE1  CZ1  180.00   0.0  0
 CFY  CONST_35  HE3  CE3  CD3  CG2  180.00   0.0  0
 CFY  CONST_36  HE4  CE4  CD4  CG2  180.00   0.0  0
 CFY  CONST_37  HD4  CD4  CG2  CD3  180.00   0.0  0
 CFY  CONST_38  HD3  CD3  CG2  CD4  180.00   0.0  0
 CFY  CONST_39  CA4  N4   C3   O3     0.00   0.0  0
 CFY  CONST_40  HXT  OXT  C    CA4  180.00   0.0  0
 CFY  Var_01    CA2  CB2  SG   C1     4.71  30.0  1
 CFY  Var_02    CB2  CA2  N2   C1    -1.38  30.0  1
 CFY  Var_03    SG   CB2  CA2  N2    -3.08  30.0  1
 CFY  Var_04    N3   C2   CA2  N2   177.86  30.0  2
 CFY  Var_05    CG2  CB3  CA3  N3     0.33  30.0  2
 CFY  Var_06    CD3  CG2  CB3  CA3   -1.42  30.0  2
 CFY  Var_07    CD1  CG1  CB1  CA1  -84.31  30.0  2
 CFY  Var_08    C    CA4  N4   C2    68.09  30.0  3
 CFY  Var_09    O    C    CA4  N4    13.07  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
 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  N4   0.020
 CFY  plan-1  CA4  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
 CFY  plan-4  HXT  0.020

