# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 03:03:30 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@@H](O)[C@H](O)c1sccc1
#
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
 LW2  LW2  (3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one  ligand  22  12  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LW2
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
 LW2  C1   C  CH3   0  -0.791   3.3537   1.3347   0.0056
 LW2  C2   C  C     0   0.375   2.7691  -0.0198  -0.2394
 LW2  C3   C  CH1   0  -0.094   1.3043  -0.0902  -0.6450
 LW2  C5   C  CH1   0  -0.081   0.4313   0.5213   0.4593
 LW2  C7   C  CR5   0  -0.135  -1.0227   0.5525   0.0944
 LW2  C8   C  CR15  0  -0.251  -1.8618   1.6187   0.2349
 LW2  C9   C  CR15  0  -0.178  -3.2058   1.3275  -0.1228
 LW2  C10  C  CR15  0  -0.474  -3.3632   0.0362  -0.5222
 LW2  O4   O  OH1   0  -0.663   0.9202  -1.4126  -0.8791
 LW2  O6   O  OH1   0  -0.648   0.6703  -0.1295   1.6867
 LW2  O12  O  O     0  -0.395   3.4016  -1.0460  -0.1290
 LW2  S11  S  S2    0   0.226  -1.8839  -0.8268  -0.4873
 LW2  H1   H  HCH3  0   0.283   3.1556   1.6299   1.0391
 LW2  H2   H  HCH3  0   0.282   4.4322   1.3236  -0.1367
 LW2  H3   H  HCH3  0   0.268   2.9073   2.0901  -0.6398
 LW2  H4   H  HCH1  0   0.271   1.1869   0.5134  -1.5561
 LW2  H5   H  HCH1  0   0.282   0.7316   1.5620   0.6059
 LW2  H6   H  HCR5  0   0.265  -1.5256   2.5836   0.5898
 LW2  H7   H  HCR5  0   0.266  -4.0119   2.0456  -0.0825
 LW2  H8   H  HCR5  0   0.294  -4.2695  -0.4513  -0.8479
 LW2  H9   H  HOH1  0   0.454   1.6695  -1.9796  -0.6428
 LW2  H10  H  HOH1  0   0.444   0.4481  -1.0628   1.5899

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
 LW2  O12  C2   double    1.211  0.020  1.211
 LW2  O6   C5   single    1.410  0.020  1.410
 LW2  C2   C1   single    1.495  0.020  1.495
 LW2  C2   C3   single    1.522  0.020  1.522
 LW2  O4   C3   single    1.397  0.020  1.397
 LW2  C3   C5   single    1.535  0.020  1.535
 LW2  C5   C7   single    1.499  0.020  1.499
 LW2  C7   S11  aromatic  1.727  0.020  1.727
 LW2  C7   C8   aromatic  1.364  0.020  1.364
 LW2  S11  C10  aromatic  1.713  0.020  1.713
 LW2  C8   C9   aromatic  1.421  0.020  1.421
 LW2  C10  C9   aromatic  1.361  0.020  1.361
 LW2  C1   H1   single    0.970  0.020  1.090
 LW2  C1   H2   single    0.970  0.020  1.090
 LW2  C1   H3   single    0.970  0.020  1.090
 LW2  C3   H4   single    0.970  0.020  1.090
 LW2  C5   H5   single    0.970  0.020  1.090
 LW2  C8   H6   single    0.930  0.020  1.080
 LW2  C9   H7   single    0.930  0.020  1.080
 LW2  C10  H8   single    0.930  0.020  1.080
 LW2  O4   H9   single    0.850  0.020  0.980
 LW2  O6   H10  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
 LW2  H3   C1   H2   109.63  3.000
 LW2  H3   C1   H1   107.37  3.000
 LW2  H2   C1   H1   107.83  3.000
 LW2  H3   C1   C2   111.77  3.000
 LW2  H2   C1   C2   110.91  3.000
 LW2  H1   C1   C2   109.19  3.000
 LW2  O12  C2   C3   119.21  3.000
 LW2  C3   C2   C1   117.51  3.000
 LW2  O12  C2   C1   123.27  3.000
 LW2  H4   C3   O4   110.59  3.000
 LW2  H4   C3   C5   108.47  3.000
 LW2  O4   C3   C5   109.96  3.000
 LW2  H4   C3   C2   107.36  3.000
 LW2  C5   C3   C2   109.71  3.000
 LW2  O4   C3   C2   110.69  3.000
 LW2  H5   C5   O6   106.04  3.000
 LW2  H5   C5   C7   106.21  3.000
 LW2  O6   C5   C7   112.70  3.000
 LW2  H5   C5   C3   108.64  3.000
 LW2  C7   C5   C3   112.62  3.000
 LW2  O6   C5   C3   110.25  3.000
 LW2  S11  C7   C8   110.62  3.000
 LW2  C8   C7   C5   126.00  3.000
 LW2  S11  C7   C5   123.29  3.000
 LW2  H6   C8   C9   124.02  3.000
 LW2  H6   C8   C7   122.67  3.000
 LW2  C9   C8   C7   113.31  3.000
 LW2  H7   C9   C10  123.74  3.000
 LW2  H7   C9   C8   124.06  3.000
 LW2  C10  C9   C8   112.20  3.000
 LW2  H8   C10  S11  120.24  3.000
 LW2  H8   C10  C9   127.90  3.000
 LW2  S11  C10  C9   111.85  3.000
 LW2  H9   O4   C3   107.49  3.000
 LW2  H10  O6   C5   108.69  3.000
 LW2  C10  S11  C7    92.01  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
 LW2  CONST_01  C9   C10  S11  C7     0.00   0.0  0
 LW2  CONST_02  C10  C9   C8   C7     0.00   0.0  0
 LW2  CONST_03  C10  S11  C7   C8     0.00   0.0  0
 LW2  CONST_04  S11  C10  C9   C8     0.00   0.0  0
 LW2  CONST_05  S11  C7   C8   C9     0.00   0.0  0
 LW2  CONST_06  C10  S11  C7   C5   180.00   0.0  0
 LW2  CONST_07  C9   C8   C7   C5   180.00   0.0  0
 LW2  CONST_08  H8   C10  S11  C7   180.00   0.0  0
 LW2  CONST_09  H7   C9   C8   C7   180.00   0.0  0
 LW2  CONST_10  H6   C8   C9   C10  180.00   0.0  0
 LW2  Var_01    H1   C1   C2   C3    85.77  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
 LW2  chir_01  C3  C2  O4  C5  negativ
 LW2  chir_02  C5  O6  C3  C7  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
 LW2  plan-1  C5   0.020
 LW2  plan-1  C7   0.020
 LW2  plan-1  C8   0.020
 LW2  plan-1  C9   0.020
 LW2  plan-1  C10  0.020
 LW2  plan-1  S11  0.020
 LW2  plan-1  H6   0.020
 LW2  plan-1  H7   0.020
 LW2  plan-1  H8   0.020
 LW2  plan-2  C1   0.020
 LW2  plan-2  C2   0.020
 LW2  plan-2  C3   0.020
 LW2  plan-2  O12  0.020

