# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:07:59 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1
#
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
 22W  22W  2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one  ligand  26  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_22W
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
 22W  C     C  CSP   0   0.088  -2.8649   0.0399   0.7027
 22W  N     N  NH2   0  -0.768   1.7862   2.1359  -0.7769
 22W  O     O  O     0  -0.456  -0.1444  -0.8487  -1.3112
 22W  S     S  S1    0   0.076  -4.2108   0.1614   1.4150
 22W  CA    C  CH1   0  -0.197   1.6954   0.6913  -0.7719
 22W  CB    C  CH1   0  -0.222   2.6215   0.0948   0.3114
 22W  NB    N  N     0  -0.403  -0.5738   0.6993   0.2344
 22W  CE    C  CR5   0   0.519   0.2847   0.2129  -0.5725
 22W  CF    C  CR5   0  -0.025  -1.7113  -0.0890   0.0626
 22W  C83   C  CR5   0   0.512  -1.4406  -1.1084  -0.9490
 22W  CG1   C  CH2   0  -0.417   4.0791   0.4451   0.0021
 22W  CG2   C  CH3   0  -0.682   2.4338  -1.4120   0.4638
 22W  HN    H  HNH2  0   0.358   1.2130   2.5225  -1.5158
 22W  HNA   H  HNH2  0   0.350   1.4293   2.5105   0.0939
 22W  HA    H  HCH1  0   0.270   2.0302   0.3233  -1.7474
 22W  HB    H  HCH1  0   0.227   2.3434   0.5727   1.2602
 22W  HD1   H  HCH3  0   0.231   6.0432   0.5007   0.9084
 22W  HD1A  H  HCH3  0   0.218   4.7232   0.6565   2.0631
 22W  HD1B  H  HCH3  0   0.221   5.1120  -0.9143   1.3685
 22W  HG1   H  HCH2  0   0.212   4.3935  -0.1036  -0.8926
 22W  HG1A  H  HCH2  0   0.235   4.1410   1.5045  -0.2493
 22W  HG2   H  HCH3  0   0.246   3.1187  -1.8117   1.2108
 22W  HG2A  H  HCH3  0   0.235   1.4307  -1.6818   0.7960
 22W  HG2B  H  HCH3  0   0.226   2.6314  -1.9326  -0.4758
 22W  O26   O  O     0  -0.383  -2.0881  -1.9912  -1.4284
 22W  CD1   C  CH3   0  -0.671   5.0386   0.1509   1.1481

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
 22W  C    S     double  1.528  0.020  1.528
 22W  N    HN    single  0.890  0.020  1.040
 22W  N    HNA   single  0.890  0.020  1.040
 22W  O    C83   single  1.371  0.020  1.371
 22W  O    CE    single  1.363  0.020  1.363
 22W  CA   N     single  1.447  0.020  1.447
 22W  CA   HA    single  0.970  0.020  1.090
 22W  CB   CA    single  1.545  0.020  1.545
 22W  CB   CG1   single  1.531  0.020  1.531
 22W  CB   HB    single  0.970  0.020  1.090
 22W  CE   CA    single  1.503  0.020  1.503
 22W  CE   NB    double  1.275  0.020  1.275
 22W  CF   C     double  1.326  0.020  1.326
 22W  CF   NB    single  1.395  0.020  1.395
 22W  O26  C83   double  1.195  0.020  1.195
 22W  C83  CF    single  1.461  0.020  1.461
 22W  CD1  CG1   single  1.523  0.020  1.523
 22W  CD1  HD1   single  0.970  0.020  1.090
 22W  CD1  HD1A  single  0.970  0.020  1.090
 22W  CD1  HD1B  single  0.970  0.020  1.090
 22W  CG1  HG1   single  0.970  0.020  1.090
 22W  CG1  HG1A  single  0.970  0.020  1.090
 22W  CG2  CB    single  1.526  0.020  1.526
 22W  CG2  HG2   single  0.970  0.020  1.090
 22W  CG2  HG2A  single  0.970  0.020  1.090
 22W  CG2  HG2B  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
 22W  CF    C    S     178.48  3.000
 22W  HNA   N    HN    106.67  3.000
 22W  HNA   N    CA    110.13  3.000
 22W  HN    N    CA    110.38  3.000
 22W  C83   O    CE    107.59  3.000
 22W  HA    CA   CE    107.35  3.000
 22W  CE    CA   CB    110.28  3.000
 22W  HA    CA   CB    108.16  3.000
 22W  CE    CA   N     112.15  3.000
 22W  CB    CA   N     110.49  3.000
 22W  HA    CA   N     108.25  3.000
 22W  HB    CB   CG2   108.20  3.000
 22W  CG2   CB   CG1   111.30  3.000
 22W  HB    CB   CG1   108.43  3.000
 22W  CG2   CB   CA    112.18  3.000
 22W  HB    CB   CA    106.61  3.000
 22W  CG1   CB   CA    109.92  3.000
 22W  CF    NB   CE    104.82  3.000
 22W  NB    CE   CA    126.49  3.000
 22W  NB    CE   O     115.36  3.000
 22W  CA    CE   O     118.14  3.000
 22W  C83   CF   NB    109.17  3.000
 22W  C83   CF   C     124.28  3.000
 22W  NB    CF   C     126.54  3.000
 22W  O26   C83  CF    133.83  3.000
 22W  CF    C83  O     103.06  3.000
 22W  O26   C83  O     123.11  3.000
 22W  HG1A  CG1  HG1   106.38  3.000
 22W  HG1A  CG1  CD1   108.98  3.000
 22W  HG1   CG1  CD1   109.68  3.000
 22W  HG1A  CG1  CB    108.84  3.000
 22W  HG1   CG1  CB    108.89  3.000
 22W  CD1   CG1  CB    113.80  3.000
 22W  HG2B  CG2  HG2A  108.09  3.000
 22W  HG2B  CG2  HG2   107.53  3.000
 22W  HG2A  CG2  HG2   106.18  3.000
 22W  HG2B  CG2  CB    111.25  3.000
 22W  HG2A  CG2  CB    112.82  3.000
 22W  HG2   CG2  CB    110.70  3.000
 22W  HD1B  CD1  HD1A  107.60  3.000
 22W  HD1B  CD1  HD1   107.21  3.000
 22W  HD1A  CD1  HD1   107.56  3.000
 22W  HD1B  CD1  CG1   112.53  3.000
 22W  HD1A  CD1  CG1   111.04  3.000
 22W  HD1   CD1  CG1   110.67  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
 22W  Var_01  NB   CF   C    S    170.78  30.0  2
 22W  Var_02  HD1  CD1  CG1  CB  -174.91  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
 22W  chir_01  CA  N   CB   CE   negativ
 22W  chir_02  CB  CA  CG1  CG2  positiv

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
 22W  plan-1  C    0.020
 22W  plan-1  O    0.020
 22W  plan-1  CA   0.020
 22W  plan-1  NB   0.020
 22W  plan-1  CE   0.020
 22W  plan-1  CF   0.020
 22W  plan-1  C83  0.020
 22W  plan-1  O26  0.020
 22W  plan-2  C    0.020
 22W  plan-2  S    0.020
 22W  plan-2  CF   0.020

