# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:09:45 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]2CCCO2)C(=N1)C(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
 DGF  DGF  '(2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  35  19  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DGF
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
 DGF  CAK  C  CH2    0  -0.495  -2.9024   1.7180   0.3267
 DGF  CAI  C  CH2    0  -0.485  -2.7228   2.4313  -1.0097
 DGF  CAJ  C  CH2    0  -0.156  -1.4002   1.8540  -1.4855
 DGF  OAP  O  O2     0  -0.495  -1.4055   0.5036  -1.0527
 DGF  CAY  C  CH1    0   0.089  -2.2350   0.3588   0.0872
 DGF  CAV  C  CH1    0  -0.491  -1.4264  -0.1601   1.2782
 DGF  SAQ  S  S2     0  -0.003  -0.0385   0.9232   1.7214
 DGF  CAU  C  C      0   0.148  -0.7676  -1.4831   0.9643
 DGF  CAS  C  C      0   0.389  -1.6348  -2.7318   0.7592
 DGF  OAG  O  O      0  -0.582  -2.7846  -2.6472   1.2284
 DGF  OAE  O  OC    -1  -0.574  -1.1089  -3.6865   0.1731
 DGF  NAN  N  N      0  -0.326   0.4916  -1.5467   0.8928
 DGF  CAZ  C  CH1    0  -0.221   1.1901  -0.3214   1.1436
 DGF  CBA  C  CH1    0  -0.404   1.9380   0.0999  -0.1272
 DGF  CAW  C  CH1    0   0.046   3.0185   1.1638   0.1611
 DGF  CAC  C  CH3    0  -0.687   3.5553   1.7725  -1.1243
 DGF  OAH  O  OH1    0  -0.649   2.5586   2.1511   1.0555
 DGF  CAT  C  C1     0   0.203   2.6023  -1.1254  -0.6999
 DGF  OAF  O  O      0  -0.374   2.5129  -1.4868  -1.8461
 DGF  H1   H  HCH2   0   0.236  -2.3978   2.2738   1.1207
 DGF  H2   H  HCH2   0   0.255  -3.9460   1.6067   0.6190
 DGF  H3   H  HCH2   0   0.237  -3.5269   2.1771  -1.7033
 DGF  H4   H  HCH2   0   0.246  -2.6942   3.5164  -0.9134
 DGF  H5   H  HCH2   0   0.227  -1.2817   1.8750  -2.5706
 DGF  H6   H  HCH2   0   0.193  -0.5585   2.3986  -1.0398
 DGF  H7   H  HCH1   0   0.242  -2.9973  -0.3968  -0.1319
 DGF  H10  H  HCH1   0   0.282   1.9101  -0.4832   1.9508
 DGF  H11  H  HCH1   0   0.278   1.2118   0.4738  -0.8530
 DGF  H12  H  HCH1   0   0.234   3.8404   0.6716   0.6913
 DGF  H13  H  HCH3   0   0.227   2.7570   2.2486  -1.6985
 DGF  H14  H  HCH3   0   0.248   4.3135   2.5237  -0.9033
 DGF  H15  H  HCH3   0   0.236   4.0169   1.0209  -1.7650
 DGF  H16  H  HOH1   0   0.442   1.8553   2.6551   0.6303
 DGF  H17  H  H      0   0.190   3.2321  -1.6798   0.0204
 DGF  H18  H  HCH1   0   0.292  -2.1031  -0.2684   2.1283

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
 DGF  OAH  CAW  single  1.409  0.020  1.409
 DGF  SAQ  CAZ  single  1.842  0.020  1.842
 DGF  SAQ  CAV  single  1.815  0.020  1.815
 DGF  CAZ  NAN  single  1.433  0.020  1.433
 DGF  CAZ  CBA  single  1.534  0.020  1.534
 DGF  CAI  CAK  single  1.525  0.020  1.525
 DGF  CAI  CAJ  single  1.519  0.020  1.519
 DGF  NAN  CAU  double  1.263  0.020  1.263
 DGF  CAC  CAW  single  1.520  0.020  1.520
 DGF  CAK  CAY  single  1.533  0.020  1.533
 DGF  CAV  CAU  single  1.511  0.020  1.511
 DGF  CAV  CAY  single  1.530  0.020  1.530
 DGF  CAU  CAS  single  1.534  0.020  1.534
 DGF  CAW  CBA  single  1.543  0.020  1.543
 DGF  OAP  CAJ  single  1.418  0.020  1.418
 DGF  OAP  CAY  single  1.417  0.020  1.417
 DGF  CAS  OAG  deloc   1.245  0.020  1.245
 DGF  CAS  OAE  deloc   1.238  0.020  1.238
 DGF  CBA  CAT  single  1.507  0.020  1.507
 DGF  CAT  OAF  double  1.205  0.020  1.205
 DGF  CAK  H1   single  0.970  0.020  1.090
 DGF  CAK  H2   single  0.970  0.020  1.090
 DGF  CAI  H3   single  0.970  0.020  1.090
 DGF  CAI  H4   single  0.970  0.020  1.090
 DGF  CAJ  H5   single  0.970  0.020  1.090
 DGF  CAJ  H6   single  0.970  0.020  1.090
 DGF  CAY  H7   single  0.970  0.020  1.090
 DGF  CAZ  H10  single  0.970  0.020  1.090
 DGF  CBA  H11  single  0.970  0.020  1.090
 DGF  CAW  H12  single  0.970  0.020  1.090
 DGF  CAC  H13  single  0.970  0.020  1.090
 DGF  CAC  H14  single  0.970  0.020  1.090
 DGF  CAC  H15  single  0.970  0.020  1.090
 DGF  OAH  H16  single  0.850  0.020  0.980
 DGF  CAT  H17  single  0.930  0.020  1.080
 DGF  CAV  H18  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
 DGF  H2   CAK  H1   107.42  3.000
 DGF  H2   CAK  CAY  111.62  3.000
 DGF  H1   CAK  CAY  111.31  3.000
 DGF  H2   CAK  CAI  113.30  3.000
 DGF  H1   CAK  CAI  110.14  3.000
 DGF  CAY  CAK  CAI  103.09  3.000
 DGF  H4   CAI  H3   107.89  3.000
 DGF  H4   CAI  CAJ  112.53  3.000
 DGF  H3   CAI  CAJ  110.71  3.000
 DGF  H4   CAI  CAK  113.04  3.000
 DGF  H3   CAI  CAK  111.16  3.000
 DGF  CAJ  CAI  CAK  101.49  3.000
 DGF  H6   CAJ  H5   108.11  3.000
 DGF  H6   CAJ  OAP  110.58  3.000
 DGF  H5   CAJ  OAP  108.79  3.000
 DGF  H6   CAJ  CAI  110.61  3.000
 DGF  H5   CAJ  CAI  113.48  3.000
 DGF  OAP  CAJ  CAI  105.25  3.000
 DGF  CAY  OAP  CAJ  110.18  3.000
 DGF  H7   CAY  CAV  106.83  3.000
 DGF  H7   CAY  OAP  108.47  3.000
 DGF  CAV  CAY  OAP  110.58  3.000
 DGF  H7   CAY  CAK  109.86  3.000
 DGF  OAP  CAY  CAK  106.85  3.000
 DGF  CAV  CAY  CAK  114.15  3.000
 DGF  H18  CAV  CAU  110.19  3.000
 DGF  H18  CAV  SAQ  110.05  3.000
 DGF  CAU  CAV  SAQ  103.88  3.000
 DGF  H18  CAV  CAY  108.19  3.000
 DGF  CAU  CAV  CAY  111.45  3.000
 DGF  SAQ  CAV  CAY  113.06  3.000
 DGF  CAZ  SAQ  CAV   91.73  3.000
 DGF  NAN  CAU  CAS  121.00  3.000
 DGF  CAS  CAU  CAV  119.61  3.000
 DGF  NAN  CAU  CAV  119.38  3.000
 DGF  OAE  CAS  OAG  128.57  3.000
 DGF  OAE  CAS  CAU  116.81  3.000
 DGF  OAG  CAS  CAU  114.61  3.000
 DGF  CAZ  NAN  CAU  115.67  3.000
 DGF  H10  CAZ  CBA  109.34  3.000
 DGF  H10  CAZ  NAN  108.88  3.000
 DGF  CBA  CAZ  NAN  109.13  3.000
 DGF  H10  CAZ  SAQ  107.92  3.000
 DGF  CBA  CAZ  SAQ  113.56  3.000
 DGF  NAN  CAZ  SAQ  107.92  3.000
 DGF  H11  CBA  CAT  108.59  3.000
 DGF  H11  CBA  CAW  110.70  3.000
 DGF  CAT  CBA  CAW  108.84  3.000
 DGF  H11  CBA  CAZ  108.68  3.000
 DGF  CAT  CBA  CAZ  107.85  3.000
 DGF  CAW  CBA  CAZ  112.09  3.000
 DGF  H12  CAW  OAH  104.63  3.000
 DGF  H12  CAW  CAC  108.93  3.000
 DGF  OAH  CAW  CAC  111.80  3.000
 DGF  H12  CAW  CBA  107.82  3.000
 DGF  CAC  CAW  CBA  111.43  3.000
 DGF  OAH  CAW  CBA  111.90  3.000
 DGF  H15  CAC  H14  107.45  3.000
 DGF  H15  CAC  H13  107.51  3.000
 DGF  H14  CAC  H13  108.34  3.000
 DGF  H15  CAC  CAW  111.74  3.000
 DGF  H14  CAC  CAW  110.49  3.000
 DGF  H13  CAC  CAW  111.15  3.000
 DGF  H16  OAH  CAW  108.93  3.000
 DGF  H17  CAT  OAF  120.76  3.000
 DGF  H17  CAT  CBA  114.28  3.000
 DGF  OAF  CAT  CBA  124.94  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
 DGF  Var_01  OAP  CAJ  CAI  CAK   35.94  30.0  1
 DGF  Var_02  CAY  CAK  CAI  CAJ  -31.96  30.0  1
 DGF  Var_03  OAG  CAS  CAU  CAV  -19.23  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
 DGF  chir_01  CAY  CAK  CAV  OAP  positiv
 DGF  chir_02  CAV  SAQ  CAU  CAY  positiv
 DGF  chir_03  CAZ  SAQ  NAN  CBA  negativ
 DGF  chir_04  CBA  CAZ  CAW  CAT  negativ
 DGF  chir_05  CAW  OAH  CBA  CAC  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
 DGF  plan-1  CAU  0.020
 DGF  plan-1  CAS  0.020
 DGF  plan-1  OAG  0.020
 DGF  plan-1  OAE  0.020
 DGF  plan-2  CBA  0.020
 DGF  plan-2  CAT  0.020
 DGF  plan-2  OAF  0.020
 DGF  plan-2  H17  0.020

