# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 16:16:32 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: [(4Z)-2-{(2R,5R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-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: C[C@H]1O[C@@](O)(N=C1C2=N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O)[C@@H](N)Cc4ccccc4
#
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
 OFM  OFM  '[(4Z)-2-{(2R,5R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid'  L-peptide  57  34  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OFM
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
 OFM  N0   N  NH2    0  -0.821  -4.2190   2.1616  -1.1229
 OFM  CA0  C  CH1    0  -0.161  -3.2874   1.2485  -0.4807
 OFM  C0   C  CT     0   0.624  -2.3155   0.7790  -1.5887
 OFM  O0   O  OH1    0  -0.656  -3.0258   0.4035  -2.7016
 OFM  CB0  C  CH2    0  -0.515  -4.0449   0.0706   0.1412
 OFM  CG0  C  CR6    0   0.111  -5.0033   0.5131   1.2132
 OFM  CDX  C  CR16   0  -0.299  -4.5317   0.8877   2.4716
 OFM  CDY  C  CR16   0  -0.317  -6.3737   0.5813   0.9721
 OFM  CEX  C  CR16   0  -0.240  -5.4042   1.3206   3.4591
 OFM  CEY  C  CR16   0  -0.242  -7.2521   1.0143   1.9588
 OFM  CZ0  C  CR16   0  -0.270  -6.7696   1.3860   3.2054
 OFM  N1   N  N      0  -0.394  -1.4976  -0.3206  -1.1472
 OFM  CA1  C  C      0   0.170  -0.2919   0.0578  -1.1503
 OFM  CB1  C  CH1    0  -0.007  -0.0980   1.4731  -1.6194
 OFM  CG1  C  CH3    0  -0.676   0.7961   1.6004  -2.8396
 OFM  OG1  O  O2     0  -0.530  -1.4292   1.8470  -1.9024
 OFM  C1   C  CR5    0   0.532   0.8183  -0.7607  -0.6791
 OFM  N2   N  N      0  -0.480   1.8995  -0.2150  -0.2329
 OFM  N3   N  NR5    0  -0.547   0.7803  -2.1308  -0.5816
 OFM  C2   C  CR5    0   0.524   1.9958  -2.5363  -0.0732
 OFM  O2   O  O      0  -0.455   2.3570  -3.6845   0.0959
 OFM  CA2  C  CR5    0   0.094   2.7031  -1.2625   0.1853
 OFM  CA3  C  CH2    0  -0.472  -0.1377  -2.9950  -1.2828
 OFM  C3   C  C      0   0.429  -0.1122  -2.7555  -2.8106
 OFM  O3   O  O      0  -0.580   0.6649  -1.8819  -3.2314
 OFM  CB2  C  C1     0  -0.396   3.9325  -1.2000   0.7405
 OFM  CG2  C  CR6    0   0.134   4.7419  -0.0495   1.0595
 OFM  CD1  C  CR16   0  -0.298   4.3545   1.2809   0.8250
 OFM  CD2  C  CR16   0  -0.281   5.9972  -0.2678   1.6429
 OFM  CE1  C  CR16   0  -0.314   5.1813   2.3316   1.1587
 OFM  CE2  C  CR16   0  -0.377   6.8335   0.7776   1.9815
 OFM  CZ   C  CR6    0   0.362   6.4297   2.0904   1.7407
 OFM  OH   O  OH1    0  -0.616   7.1904   3.1502   2.0435
 OFM  H1   H  HNH2   0   0.371  -5.0377   2.3084  -0.5467
 OFM  H2   H  HNH2   0   0.366  -3.7948   3.0709  -1.2552
 OFM  H4   H  HCH1   0   0.239  -2.6880   1.7260   0.3062
 OFM  H5   H  HOH1   0   0.450  -3.8340   0.9526  -2.6766
 OFM  H6   H  HCH2   0   0.248  -4.5865  -0.4696  -0.6388
 OFM  H7   H  HCH2   0   0.264  -3.3187  -0.6239   0.5651
 OFM  H8   H  HCR6   0   0.248  -3.4692   0.8350   2.6814
 OFM  H9   H  HCR6   0   0.254  -6.7602   0.2844   0.0037
 OFM  H10  H  HCR6   0   0.255  -5.0199   1.6053   4.4302
 OFM  H11  H  HCR6   0   0.255  -8.3139   1.0574   1.7518
 OFM  H12  H  HCR6   0   0.254  -7.4512   1.7204   3.9770
 OFM  H13  H  HCH1   0   0.257   0.3022   2.0880  -0.8036
 OFM  H14  H  HCH3   0   0.239   0.4622   0.9445  -3.6424
 OFM  H15  H  HCH3   0   0.243   0.7960   2.6290  -3.1995
 OFM  H16  H  HCH3   0   0.237   1.8205   1.3343  -2.5839
 OFM  H17  H  HCH2   0   0.269   0.1509  -4.0235  -1.0631
 OFM  H18  H  HCH2   0   0.271  -1.1490  -2.8545  -0.9036
 OFM  H20  H  H      0   0.270   4.3748  -2.1616   0.9832
 OFM  H21  H  HCR6   0   0.280   3.3941   1.4893   0.3760
 OFM  H22  H  HCR6   0   0.268   6.3245  -1.2822   1.8355
 OFM  H23  H  HCR6   0   0.272   4.8672   3.3508   0.9728
 OFM  H24  H  HCR6   0   0.279   7.7975   0.5732   2.4326
 OFM  H25  H  HOH1   0   0.481   8.0217   2.8709   2.4447
 OFM  OXT  O  OC    -1  -0.608  -0.8835  -3.4802  -3.4622

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
 OFM  OH   CZ   single    1.339  0.020  1.339
 OFM  CZ   CE2  aromatic  1.394  0.020  1.394
 OFM  CZ   CE1  aromatic  1.398  0.020  1.398
 OFM  CE2  CD2  aromatic  1.381  0.020  1.381
 OFM  CE1  CD1  aromatic  1.378  0.020  1.378
 OFM  CD2  CG2  aromatic  1.401  0.020  1.401
 OFM  CD1  CG2  aromatic  1.405  0.020  1.405
 OFM  CG2  CB2  single    1.442  0.020  1.442
 OFM  CB2  CA2  double    1.350  0.020  1.350
 OFM  CA2  N2   single    1.385  0.020  1.385
 OFM  CA2  C2   single    1.480  0.020  1.480
 OFM  N2   C1   double    1.291  0.020  1.291
 OFM  CG1  CB1  single    1.518  0.020  1.518
 OFM  C2   O2   double    1.215  0.020  1.215
 OFM  C2   N3   single    1.379  0.020  1.379
 OFM  C1   N3   single    1.374  0.020  1.374
 OFM  C1   CA1  single    1.458  0.020  1.458
 OFM  CB1  CA1  single    1.504  0.020  1.504
 OFM  CB1  OG1  single    1.411  0.020  1.411
 OFM  N3   CA3  single    1.443  0.020  1.443
 OFM  CA1  N1   double    1.264  0.020  1.264
 OFM  OG1  C0   single    1.423  0.020  1.423
 OFM  CA3  C3   single    1.547  0.020  1.547
 OFM  N1   C0   single    1.440  0.020  1.440
 OFM  C0   O0   single    1.373  0.020  1.373
 OFM  C0   CA0  single    1.547  0.020  1.547
 OFM  N0   CA0  single    1.454  0.020  1.454
 OFM  C3   O3   deloc     1.243  0.020  1.243
 OFM  CA0  CB0  single    1.532  0.020  1.532
 OFM  CB0  CG0  single    1.505  0.020  1.505
 OFM  CDX  CG0  aromatic  1.395  0.020  1.395
 OFM  CDX  CEX  aromatic  1.387  0.020  1.387
 OFM  CG0  CDY  aromatic  1.393  0.020  1.393
 OFM  CEX  CZ0  aromatic  1.390  0.020  1.390
 OFM  CDY  CEY  aromatic  1.390  0.020  1.390
 OFM  CZ0  CEY  aromatic  1.387  0.020  1.387
 OFM  N0   H1   single    0.890  0.020  1.040
 OFM  N0   H2   single    0.890  0.020  1.040
 OFM  CA0  H4   single    0.970  0.020  1.090
 OFM  O0   H5   single    0.850  0.020  0.980
 OFM  CB0  H6   single    0.970  0.020  1.090
 OFM  CB0  H7   single    0.970  0.020  1.090
 OFM  CDX  H8   single    0.930  0.020  1.080
 OFM  CDY  H9   single    0.930  0.020  1.080
 OFM  CEX  H10  single    0.930  0.020  1.080
 OFM  CEY  H11  single    0.930  0.020  1.080
 OFM  CZ0  H12  single    0.930  0.020  1.080
 OFM  CB1  H13  single    0.970  0.020  1.090
 OFM  CG1  H14  single    0.970  0.020  1.090
 OFM  CG1  H15  single    0.970  0.020  1.090
 OFM  CG1  H16  single    0.970  0.020  1.090
 OFM  CA3  H17  single    0.970  0.020  1.090
 OFM  CA3  H18  single    0.970  0.020  1.090
 OFM  CB2  H20  single    0.930  0.020  1.080
 OFM  CD1  H21  single    0.930  0.020  1.080
 OFM  CD2  H22  single    0.930  0.020  1.080
 OFM  CE1  H23  single    0.930  0.020  1.080
 OFM  CE2  H24  single    0.930  0.020  1.080
 OFM  OH   H25  single    0.850  0.020  0.980
 OFM  C3   OXT  deloc     1.243  0.020  1.243

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
 OFM  H2   N0   H1   106.45  3.000
 OFM  H2   N0   CA0  110.70  3.000
 OFM  H1   N0   CA0  110.98  3.000
 OFM  H4   CA0  CB0  108.25  3.000
 OFM  H4   CA0  C0   107.59  3.000
 OFM  CB0  CA0  C0   111.60  3.000
 OFM  H4   CA0  N0   113.14  3.000
 OFM  CB0  CA0  N0   110.20  3.000
 OFM  C0   CA0  N0   106.07  3.000
 OFM  OG1  C0   N1   106.68  3.000
 OFM  N1   C0   O0   109.49  3.000
 OFM  OG1  C0   O0   110.42  3.000
 OFM  O0   C0   CA0  109.80  3.000
 OFM  N1   C0   CA0  111.66  3.000
 OFM  OG1  C0   CA0  108.75  3.000
 OFM  H5   O0   C0   104.68  3.000
 OFM  H7   CB0  H6   107.02  3.000
 OFM  H7   CB0  CG0  109.55  3.000
 OFM  H6   CB0  CG0  109.78  3.000
 OFM  H7   CB0  CA0  108.55  3.000
 OFM  H6   CB0  CA0  109.59  3.000
 OFM  CG0  CB0  CA0  112.21  3.000
 OFM  CDY  CG0  CDX  118.40  3.000
 OFM  CDY  CG0  CB0  121.18  3.000
 OFM  CDX  CG0  CB0  120.42  3.000
 OFM  H8   CDX  CEX  119.59  3.000
 OFM  H8   CDX  CG0  119.52  3.000
 OFM  CEX  CDX  CG0  120.88  3.000
 OFM  H9   CDY  CEY  119.60  3.000
 OFM  H9   CDY  CG0  119.47  3.000
 OFM  CEY  CDY  CG0  120.93  3.000
 OFM  H10  CEX  CZ0  120.00  3.000
 OFM  H10  CEX  CDX  119.83  3.000
 OFM  CZ0  CEX  CDX  120.17  3.000
 OFM  H11  CEY  CZ0  120.14  3.000
 OFM  H11  CEY  CDY  119.76  3.000
 OFM  CZ0  CEY  CDY  120.09  3.000
 OFM  H12  CZ0  CEY  120.28  3.000
 OFM  H12  CZ0  CEX  120.19  3.000
 OFM  CEY  CZ0  CEX  119.53  3.000
 OFM  CA1  N1   C0   108.21  3.000
 OFM  C1   CA1  CB1  122.09  3.000
 OFM  CB1  CA1  N1   113.93  3.000
 OFM  C1   CA1  N1   123.90  3.000
 OFM  H13  CB1  OG1  110.16  3.000
 OFM  H13  CB1  CG1  109.62  3.000
 OFM  OG1  CB1  CG1  111.85  3.000
 OFM  H13  CB1  CA1  110.03  3.000
 OFM  OG1  CB1  CA1  100.97  3.000
 OFM  CG1  CB1  CA1  113.93  3.000
 OFM  H16  CG1  H15  107.96  3.000
 OFM  H16  CG1  H14  108.32  3.000
 OFM  H15  CG1  H14  108.96  3.000
 OFM  H16  CG1  CB1  110.18  3.000
 OFM  H15  CG1  CB1  110.16  3.000
 OFM  H14  CG1  CB1  111.19  3.000
 OFM  CB1  OG1  C0   110.15  3.000
 OFM  N3   C1   N2   114.85  3.000
 OFM  N3   C1   CA1  124.18  3.000
 OFM  N2   C1   CA1  120.82  3.000
 OFM  CA2  N2   C1   105.70  3.000
 OFM  CA3  N3   C2   124.34  3.000
 OFM  CA3  N3   C1   125.48  3.000
 OFM  C2   N3   C1   107.16  3.000
 OFM  CA2  C2   O2   130.30  3.000
 OFM  O2   C2   N3   126.24  3.000
 OFM  CA2  C2   N3   103.46  3.000
 OFM  CB2  CA2  C2   123.15  3.000
 OFM  C2   CA2  N2   108.72  3.000
 OFM  CB2  CA2  N2   128.13  3.000
 OFM  H18  CA3  H17  107.28  3.000
 OFM  H18  CA3  C3   109.83  3.000
 OFM  H17  CA3  C3   109.92  3.000
 OFM  H18  CA3  N3   110.15  3.000
 OFM  H17  CA3  N3   107.37  3.000
 OFM  C3   CA3  N3   112.14  3.000
 OFM  OXT  C3   O3   128.36  3.000
 OFM  OXT  C3   CA3  114.67  3.000
 OFM  O3   C3   CA3  116.97  3.000
 OFM  H20  CB2  CG2  115.36  3.000
 OFM  H20  CB2  CA2  114.94  3.000
 OFM  CG2  CB2  CA2  129.70  3.000
 OFM  CD2  CG2  CD1  117.63  3.000
 OFM  CD1  CG2  CB2  124.30  3.000
 OFM  CD2  CG2  CB2  118.06  3.000
 OFM  H21  CD1  CE1  119.14  3.000
 OFM  H21  CD1  CG2  119.79  3.000
 OFM  CE1  CD1  CG2  121.07  3.000
 OFM  H22  CD2  CE2  118.84  3.000
 OFM  H22  CD2  CG2  119.38  3.000
 OFM  CE2  CD2  CG2  121.78  3.000
 OFM  H23  CE1  CZ   119.53  3.000
 OFM  H23  CE1  CD1  120.14  3.000
 OFM  CZ   CE1  CD1  120.33  3.000
 OFM  H24  CE2  CZ   120.46  3.000
 OFM  H24  CE2  CD2  119.86  3.000
 OFM  CZ   CE2  CD2  119.67  3.000
 OFM  OH   CZ   CE2  122.78  3.000
 OFM  CE2  CZ   CE1  119.52  3.000
 OFM  OH   CZ   CE1  117.69  3.000
 OFM  H25  OH   CZ   110.76  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
 OFM  CONST_01  CZ0  CEX  CDX  CG0     0.00   0.0  0
 OFM  CONST_02  CZ0  CEY  CDY  CG0     0.00   0.0  0
 OFM  CONST_03  CEY  CDY  CG0  CDX     0.00   0.0  0
 OFM  CONST_04  CEY  CZ0  CEX  CDX     0.00   0.0  0
 OFM  CONST_05  CEX  CDX  CG0  CDY     0.00   0.0  0
 OFM  CONST_06  CEX  CZ0  CEY  CDY     0.00   0.0  0
 OFM  CONST_07  CZ   CE2  CD2  CG2     0.00   0.0  0
 OFM  CONST_08  CZ   CE1  CD1  CG2     0.00   0.0  0
 OFM  CONST_09  CE2  CZ   CE1  CD1     0.00   0.0  0
 OFM  CONST_10  CE2  CD2  CG2  CD1     0.00   0.0  0
 OFM  CONST_11  CE1  CZ   CE2  CD2     0.00   0.0  0
 OFM  CONST_12  CE1  CD1  CG2  CD2     0.00   0.0  0
 OFM  CONST_13  CA2  N2   C1   CA1   180.00   0.0  0
 OFM  CONST_14  C2   N3   C1   CA1   180.00   0.0  0
 OFM  CONST_15  C2   CA2  N2   C1      0.00   0.0  0
 OFM  CONST_16  CA2  C2   N3   C1      0.00   0.0  0
 OFM  CONST_17  N3   C2   CA2  N2      0.00   0.0  0
 OFM  CONST_18  C2   N3   C1   N2      0.00   0.0  0
 OFM  CONST_19  CA2  N2   C1   N3      0.00   0.0  0
 OFM  CONST_20  CEX  CDX  CG0  CB0   180.00   0.0  0
 OFM  CONST_21  CEY  CDY  CG0  CB0   180.00   0.0  0
 OFM  CONST_22  CE2  CD2  CG2  CB2   180.00   0.0  0
 OFM  CONST_23  CE1  CD1  CG2  CB2   180.00   0.0  0
 OFM  CONST_24  OH   CZ   CE1  CD1   180.00   0.0  0
 OFM  CONST_25  OH   CZ   CE2  CD2   180.00   0.0  0
 OFM  CONST_27  O2   C2   N3   C1    180.00   0.0  0
 OFM  CONST_30  H10  CEX  CDX  CG0   180.00   0.0  0
 OFM  CONST_31  H11  CEY  CDY  CG0   180.00   0.0  0
 OFM  CONST_32  H9   CDY  CG0  CDX   180.00   0.0  0
 OFM  CONST_33  H12  CZ0  CEX  CDX   180.00   0.0  0
 OFM  CONST_34  H8   CDX  CG0  CDY   180.00   0.0  0
 OFM  CONST_35  H24  CE2  CD2  CG2   180.00   0.0  0
 OFM  CONST_36  H23  CE1  CD1  CG2   180.00   0.0  0
 OFM  CONST_37  H22  CD2  CG2  CD1   180.00   0.0  0
 OFM  CONST_38  H21  CD1  CG2  CD2   180.00   0.0  0
 OFM  Var_01    C1   CA1  N1   C0    175.85  30.0  1
 OFM  Var_02    N2   C1   CA1  N1   -153.74  30.0  2
 OFM  Var_03    CG2  CB2  CA2  N2      0.45  30.0  2
 OFM  Var_04    CD2  CG2  CB2  CA2   179.80  30.0  2
 OFM  Var_05    CDX  CG0  CB0  CA0   -75.58  30.0  2
 OFM  Var_06    C3   CA3  N3   C1     53.97  30.0  3
 OFM  Var_07    O3   C3   CA3  N3     -0.03  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
 OFM  chir_01  CA0  C0   N0   CB0  negativ
 OFM  chir_02  C0   OG1  N1   CA0  negativ
 OFM  chir_03  CB1  OG1  CA1  CG1  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
 OFM  plan-1  CA1  0.020
 OFM  plan-1  C1   0.020
 OFM  plan-1  N2   0.020
 OFM  plan-1  N3   0.020
 OFM  plan-1  C2   0.020
 OFM  plan-1  O2   0.020
 OFM  plan-1  CA2  0.020
 OFM  plan-1  CA3  0.020
 OFM  plan-1  CB2  0.020
 OFM  plan-2  CB0  0.020
 OFM  plan-2  CG0  0.020
 OFM  plan-2  CDX  0.020
 OFM  plan-2  CDY  0.020
 OFM  plan-2  CEX  0.020
 OFM  plan-2  CEY  0.020
 OFM  plan-2  CZ0  0.020
 OFM  plan-2  H8   0.020
 OFM  plan-2  H9   0.020
 OFM  plan-2  H10  0.020
 OFM  plan-2  H11  0.020
 OFM  plan-2  H12  0.020
 OFM  plan-3  CB2  0.020
 OFM  plan-3  CG2  0.020
 OFM  plan-3  CD1  0.020
 OFM  plan-3  CD2  0.020
 OFM  plan-3  CE1  0.020
 OFM  plan-3  CE2  0.020
 OFM  plan-3  CZ   0.020
 OFM  plan-3  OH   0.020
 OFM  plan-3  H21  0.020
 OFM  plan-3  H22  0.020
 OFM  plan-3  H23  0.020
 OFM  plan-3  H24  0.020
 OFM  plan-4  CA3  0.020
 OFM  plan-4  C3   0.020
 OFM  plan-4  O3   0.020
 OFM  plan-4  OXT  0.020

