# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:40:44 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)C1=N\C(=C(O)/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
 8LI  8LI  (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4H)-one  ligand  26  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8LI
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
 8LI  S8    S  S2    0  -0.051  -2.4341  -2.2861   0.5104
 8LI  N13   N  N     0  -0.399  -0.3737  -0.2592  -0.0432
 8LI  O14   O  O     0  -0.462  -0.3242   1.9345  -0.3937
 8LI  O17   O  O     0  -0.373   2.3753   1.8574  -0.5994
 8LI  C52   C  CH3   0  -0.654   4.2625  -0.0853   1.3198
 8LI  C53   C  CH1   0  -0.237   4.0080  -0.4861  -0.1305
 8LI  C54   C  CH3   0  -0.654   4.6364  -1.8426  -0.4322
 8LI  C56   C  CR5   0   0.442   0.3495   0.7646  -0.2823
 8LI  C57   C  CR5   0   0.532  -1.6597   1.6471  -0.2034
 8LI  C58   C  CR5   0   0.009  -1.6644   0.2189   0.0228
 8LI  C59   C  C     0   0.087  -2.7390  -0.5923   0.2764
 8LI  C60   C  CH2   0  -0.561   2.5149  -0.5374  -0.4434
 8LI  OXT   O  OH1   0  -0.518  -3.9310  -0.0632   0.3303
 8LI  HS8   H  HSH1  0   0.271  -3.7031  -2.6571   0.7236
 8LI  H52   H  HCH3  0   0.231   3.8645   0.9025   1.5526
 8LI  H52A  H  HCH3  0   0.216   3.8046  -0.8005   2.0072
 8LI  H52B  H  HCH3  0   0.230   5.3324  -0.0629   1.5322
 8LI  H53   H  HCH1  0   0.231   4.4738   0.2576  -0.7837
 8LI  H54   H  HCH3  0   0.216   4.1857  -2.6293   0.1776
 8LI  H54A  H  HCH3  0   0.228   4.5063  -2.1200  -1.4798
 8LI  H54B  H  HCH3  0   0.231   5.7067  -1.8331  -0.2212
 8LI  H60   H  HCH2  0   0.292   2.3533  -0.9527  -1.4467
 8LI  H60A  H  HCH2  0   0.268   2.0001  -1.2242   0.2334
 8LI  HXT   H  HOH1  0   0.513  -4.6361  -0.6969   0.5181
 8LI  O18   O  O     0  -0.409  -2.5036   2.4996  -0.2455
 8LI  C55   C  C     0   0.320   1.8224   0.7934  -0.4440

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
 8LI  C59  S8    single  1.737  0.020  1.737
 8LI  S8   HS8   single  1.200  0.020  1.300
 8LI  C58  N13   single  1.378  0.020  1.378
 8LI  N13  C56   double  1.276  0.020  1.276
 8LI  C57  O14   single  1.379  0.020  1.379
 8LI  O14  C56   single  1.355  0.020  1.355
 8LI  O17  C55   double  1.209  0.020  1.209
 8LI  O18  C57   double  1.200  0.020  1.200
 8LI  C52  C53   single  1.526  0.020  1.526
 8LI  C52  H52   single  0.970  0.020  1.090
 8LI  C52  H52A  single  0.970  0.020  1.090
 8LI  C52  H52B  single  0.970  0.020  1.090
 8LI  C60  C53   single  1.526  0.020  1.526
 8LI  C53  C54   single  1.525  0.020  1.525
 8LI  C53  H53   single  0.970  0.020  1.090
 8LI  C54  H54   single  0.970  0.020  1.090
 8LI  C54  H54A  single  0.970  0.020  1.090
 8LI  C54  H54B  single  0.970  0.020  1.090
 8LI  C56  C55   single  1.482  0.020  1.482
 8LI  C55  C60   single  1.500  0.020  1.500
 8LI  C57  C58   single  1.446  0.020  1.446
 8LI  C59  C58   double  1.370  0.020  1.370
 8LI  OXT  C59   single  1.305  0.020  1.305
 8LI  C60  H60   single  0.970  0.020  1.090
 8LI  C60  H60A  single  0.970  0.020  1.090
 8LI  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
 8LI  HS8   S8   C59    97.20  3.000
 8LI  C58   N13  C56   105.16  3.000
 8LI  C57   O14  C56   106.87  3.000
 8LI  H52B  C52  H52A  107.57  3.000
 8LI  H52B  C52  H52   107.33  3.000
 8LI  H52A  C52  H52   107.80  3.000
 8LI  H52B  C52  C53   110.73  3.000
 8LI  H52A  C52  C53   110.86  3.000
 8LI  H52   C52  C53   112.34  3.000
 8LI  H53   C53  C60   108.48  3.000
 8LI  H53   C53  C54   108.12  3.000
 8LI  C60   C53  C54   109.43  3.000
 8LI  H53   C53  C52   108.54  3.000
 8LI  C54   C53  C52   110.66  3.000
 8LI  C60   C53  C52   111.52  3.000
 8LI  H54B  C54  H54A  107.74  3.000
 8LI  H54B  C54  H54   107.64  3.000
 8LI  H54A  C54  H54   107.67  3.000
 8LI  H54B  C54  C53   110.99  3.000
 8LI  H54A  C54  C53   111.52  3.000
 8LI  H54   C54  C53   111.10  3.000
 8LI  C55   C56  O14   117.94  3.000
 8LI  C55   C56  N13   126.82  3.000
 8LI  O14   C56  N13   115.24  3.000
 8LI  C58   C57  O18   134.81  3.000
 8LI  C58   C57  O14   103.33  3.000
 8LI  O18   C57  O14   121.86  3.000
 8LI  C59   C58  C57   128.04  3.000
 8LI  C59   C58  N13   122.55  3.000
 8LI  C57   C58  N13   109.40  3.000
 8LI  OXT   C59  C58   118.94  3.000
 8LI  OXT   C59  S8    123.37  3.000
 8LI  C58   C59  S8    117.69  3.000
 8LI  H60A  C60  H60   105.00  3.000
 8LI  H60A  C60  C55   109.89  3.000
 8LI  H60   C60  C55   105.51  3.000
 8LI  H60A  C60  C53   110.78  3.000
 8LI  H60   C60  C53   110.13  3.000
 8LI  C55   C60  C53   114.95  3.000
 8LI  HXT   OXT  C59   114.11  3.000
 8LI  C60   C55  C56   116.20  3.000
 8LI  C60   C55  O17   124.72  3.000
 8LI  C56   C55  O17   119.06  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
 8LI  Var_01  N13  C58  C59  S8     -0.37  30.0  2
 8LI  Var_02  O17  C55  C56  N13  -176.17  30.0  2
 8LI  Var_03  C56  C55  C60  C53  -159.95  30.0  2
 8LI  Var_04  C55  C60  C53  C52    68.41  30.0  2
 8LI  Var_05  H54  C54  C53  C52    62.76  30.0  3
 8LI  Var_06  H52  C52  C53  C54   177.33  30.0  3

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
 8LI  plan-1  N13  0.020
 8LI  plan-1  O14  0.020
 8LI  plan-1  C56  0.020
 8LI  plan-1  C57  0.020
 8LI  plan-1  C58  0.020
 8LI  plan-1  C59  0.020
 8LI  plan-1  O18  0.020
 8LI  plan-1  C55  0.020
 8LI  plan-2  O17  0.020
 8LI  plan-2  C56  0.020
 8LI  plan-2  C60  0.020
 8LI  plan-2  C55  0.020

