# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:08:57 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(/S)=C1/N=C(OC1=O)[C@@H]2CCCN2
#
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
 66G  66G  (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one  ligand  24  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_66G
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
 66G  C     C  CR5   0   0.518  -0.7695  -0.3838   0.3399
 66G  N     N  NR15  0  -0.607  -2.5803   1.2289   0.4234
 66G  C1    C  C     0   0.063   2.5426   0.3200  -0.1151
 66G  N1    N  N     0  -0.426   0.1457   0.4741   0.1318
 66G  CA    C  CR15  0  -0.165  -2.2326  -0.1728   0.4773
 66G  S10   S  S2    0  -0.081   2.5803   2.0554  -0.3000
 66G  O21   O  O     0  -0.473  -0.3380  -1.6719   0.4485
 66G  O26   O  O     0  -0.413   1.6831  -2.6654   0.3392
 66G  C78   C  CH2   0  -0.297  -4.0195   1.2463   0.2121
 66G  C79   C  CH2   0  -0.453  -4.2199   0.1901  -0.8765
 66G  C80   C  CH2   0  -0.460  -3.0454  -0.7903  -0.6837
 66G  C83   C  CR5   0   0.530   1.0320  -1.6571   0.2894
 66G  CA1   C  CR5   0   0.004   1.3285  -0.2589   0.0853
 66G  OXT   O  OH1   0  -0.535   3.6243  -0.4241  -0.1601
 66G  HA    H  HCR5  0   0.255  -2.5512  -0.6558   1.4164
 66G  HS10  H  HSH1  0   0.260   3.8941   2.1707  -0.5273
 66G  H78   H  HCH2  0   0.203  -4.5809   0.9638   1.1138
 66G  H78A  H  HCH2  0   0.236  -4.3572   2.2387  -0.0894
 66G  H79   H  HCH2  0   0.240  -5.1887  -0.2998  -0.7869
 66G  H79A  H  HCH2  0   0.240  -4.1762   0.6450  -1.8660
 66G  H80   H  HCH2  0   0.249  -2.4432  -0.8550  -1.5905
 66G  H80A  H  HCH2  0   0.251  -3.3707  -1.7985  -0.4344
 66G  HXT   H  HOH1  0   0.506   4.4382   0.0825  -0.2739
 66G  HN    H  HNR5  0   0.355  -2.3147   1.7123   1.2715

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
 66G  S10  C1    single  1.746  0.020  1.746
 66G  N1   C     double  1.272  0.020  1.272
 66G  N1   CA1   single  1.392  0.020  1.392
 66G  N    CA    single  1.445  0.020  1.445
 66G  N    C78   single  1.455  0.020  1.455
 66G  CA   C     single  1.485  0.020  1.485
 66G  CA   C80   single  1.546  0.020  1.546
 66G  C1   CA1   double  1.360  0.020  1.360
 66G  C1   OXT   single  1.314  0.020  1.314
 66G  C    O21   single  1.363  0.020  1.363
 66G  CA1  C83   single  1.444  0.020  1.444
 66G  C78  C79   single  1.530  0.020  1.530
 66G  C80  C79   single  1.542  0.020  1.542
 66G  O21  C83   single  1.379  0.020  1.379
 66G  C83  O26   double  1.201  0.020  1.201
 66G  N    HN    single  0.890  0.020  1.040
 66G  CA   HA    single  0.970  0.020  1.090
 66G  S10  HS10  single  1.200  0.020  1.300
 66G  C78  H78   single  0.970  0.020  1.090
 66G  C78  H78A  single  0.970  0.020  1.090
 66G  C79  H79   single  0.970  0.020  1.090
 66G  C79  H79A  single  0.970  0.020  1.090
 66G  C80  H80   single  0.970  0.020  1.090
 66G  C80  H80A  single  0.970  0.020  1.090
 66G  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
 66G  O21   C    CA   116.04  3.000
 66G  O21   C    N1   115.01  3.000
 66G  CA    C    N1   128.94  3.000
 66G  HN    N    C78  112.07  3.000
 66G  HN    N    CA   111.65  3.000
 66G  C78   N    CA   104.78  3.000
 66G  OXT   C1   CA1  119.94  3.000
 66G  OXT   C1   S10  122.80  3.000
 66G  CA1   C1   S10  117.26  3.000
 66G  CA1   N1   C    105.17  3.000
 66G  HA    CA   C80  108.22  3.000
 66G  HA    CA   N    112.77  3.000
 66G  C80   CA   N    103.47  3.000
 66G  HA    CA   C    107.53  3.000
 66G  C80   CA   C    113.07  3.000
 66G  N     CA   C    111.81  3.000
 66G  HS10  S10  C1    97.17  3.000
 66G  C83   O21  C    107.17  3.000
 66G  H78A  C78  H78  107.61  3.000
 66G  H78A  C78  C79  113.01  3.000
 66G  H78   C78  C79  109.84  3.000
 66G  H78A  C78  N    110.94  3.000
 66G  H78   C78  N    112.52  3.000
 66G  C79   C78  N    102.98  3.000
 66G  H79A  C79  H79  107.34  3.000
 66G  H79A  C79  C80  110.38  3.000
 66G  H79   C79  C80  112.41  3.000
 66G  H79A  C79  C78  110.64  3.000
 66G  H79   C79  C78  111.62  3.000
 66G  C80   C79  C78  104.49  3.000
 66G  H80A  C80  H80  107.49  3.000
 66G  H80A  C80  C79  112.95  3.000
 66G  H80   C80  C79  110.76  3.000
 66G  H80A  C80  CA   110.80  3.000
 66G  H80   C80  CA   110.97  3.000
 66G  C79   C80  CA   103.91  3.000
 66G  CA1   C83  O26  135.03  3.000
 66G  O26   C83  O21  121.64  3.000
 66G  CA1   C83  O21  103.33  3.000
 66G  C83   CA1  N1   109.31  3.000
 66G  C83   CA1  C1   128.05  3.000
 66G  N1    CA1  C1   122.63  3.000
 66G  HXT   OXT  C1   113.64  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
 66G  Var_01  C80  C79  C78  N    27.67  30.0  1
 66G  Var_02  C79  C78  N    CA  -44.77  30.0  1
 66G  Var_03  S10  C1   CA1  N1    0.66  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
 66G  chir_01  CA  N  C  C80  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
 66G  plan-1  C    0.020
 66G  plan-1  C1   0.020
 66G  plan-1  N1   0.020
 66G  plan-1  CA   0.020
 66G  plan-1  O21  0.020
 66G  plan-1  O26  0.020
 66G  plan-1  C83  0.020
 66G  plan-1  CA1  0.020

