# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:53:58 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CO[C@H]2OCC[C@@H]12
#
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
 RSF  RSF  (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol  ligand  19  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RSF
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
 RSF  C5   C  CH2   0  -0.188   1.9051  -0.3667   0.4368
 RSF  C6   C  CH2   0  -0.457   1.2346  -1.2842  -0.5758
 RSF  O1   O  O2    0  -0.499   1.6857   0.9461  -0.0725
 RSF  C4   C  CH2   0  -0.212  -1.7264   0.7837  -0.0514
 RSF  O2   O  O2    0  -0.503  -0.5331   1.5079   0.1687
 RSF  C1   C  CH1   0   0.327   0.4487   0.9881  -0.6985
 RSF  C2   C  CH1   0  -0.420   0.0243  -0.4644  -1.0218
 RSF  C3   C  CH1   0   0.036  -1.2843  -0.6616  -0.2434
 RSF  O3   O  OH1   0  -0.663  -1.0297  -1.3134   0.9781
 RSF  H15  H  HCH2  0   0.215   1.4680  -0.4812   1.4332
 RSF  H25  H  HCH2  0   0.232   2.9814  -0.5220   0.5181
 RSF  H16  H  HCH2  0   0.246   1.8997  -1.4508  -1.4252
 RSF  H26  H  HCH2  0   0.251   0.9796  -2.2572  -0.1607
 RSF  H14  H  HCH2  0   0.244  -2.3957   0.9277   0.7996
 RSF  H24  H  HCH2  0   0.210  -2.2470   1.1366  -0.9520
 RSF  H1   H  HCH1  0   0.216   0.5393   1.6316  -1.5814
 RSF  H2   H  HCH1  0   0.283  -0.1737  -0.5872  -2.0867
 RSF  H3   H  HCH1  0   0.225  -2.0183  -1.2173  -0.8373
 RSF  HO3  H  HOH1  0   0.455  -1.8646  -1.4114   1.4466

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
 RSF  C5  C6   single  1.522  0.020  1.522
 RSF  C5  O1   single  1.425  0.020  1.425
 RSF  C6  C2   single  1.528  0.020  1.528
 RSF  O1  C1   single  1.387  0.020  1.387
 RSF  C4  O2   single  1.413  0.020  1.413
 RSF  C4  C3   single  1.524  0.020  1.524
 RSF  O2  C1   single  1.409  0.020  1.409
 RSF  C1  C2   single  1.547  0.020  1.547
 RSF  C2  C3   single  1.535  0.020  1.535
 RSF  C3  O3   single  1.408  0.020  1.408
 RSF  C5  H15  single  0.970  0.020  1.090
 RSF  C5  H25  single  0.970  0.020  1.090
 RSF  C6  H16  single  0.970  0.020  1.090
 RSF  C6  H26  single  0.970  0.020  1.090
 RSF  C4  H14  single  0.970  0.020  1.090
 RSF  C4  H24  single  0.970  0.020  1.090
 RSF  C1  H1   single  0.970  0.020  1.090
 RSF  C2  H2   single  0.970  0.020  1.090
 RSF  C3  H3   single  0.970  0.020  1.090
 RSF  O3  HO3  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
 RSF  H25  C5  H15  108.15  3.000
 RSF  H25  C5  O1   108.05  3.000
 RSF  H15  C5  O1   111.13  3.000
 RSF  H25  C5  C6   113.49  3.000
 RSF  H15  C5  C6   111.52  3.000
 RSF  O1   C5  C6   104.46  3.000
 RSF  H26  C6  H16  107.64  3.000
 RSF  H26  C6  C2   113.92  3.000
 RSF  H16  C6  C2   109.71  3.000
 RSF  H26  C6  C5   112.86  3.000
 RSF  H16  C6  C5   109.96  3.000
 RSF  C2   C6  C5   102.69  3.000
 RSF  C1   O1  C5   109.06  3.000
 RSF  H24  C4  H14  107.82  3.000
 RSF  H24  C4  C3   109.81  3.000
 RSF  H14  C4  C3   113.65  3.000
 RSF  H24  C4  O2   111.30  3.000
 RSF  H14  C4  O2   109.18  3.000
 RSF  C3   C4  O2   105.11  3.000
 RSF  C1   O2  C4   107.66  3.000
 RSF  H1   C1  C2   113.92  3.000
 RSF  H1   C1  O2   109.68  3.000
 RSF  C2   C1  O2   106.48  3.000
 RSF  H1   C1  O1   107.91  3.000
 RSF  C2   C1  O1   108.09  3.000
 RSF  O2   C1  O1   110.78  3.000
 RSF  H2   C2  C3   109.03  3.000
 RSF  H2   C2  C1   111.08  3.000
 RSF  C3   C2  C1   104.38  3.000
 RSF  H2   C2  C6   111.62  3.000
 RSF  C3   C2  C6   117.26  3.000
 RSF  C1   C2  C6   103.02  3.000
 RSF  H3   C3  O3   110.90  3.000
 RSF  H3   C3  C2   111.19  3.000
 RSF  O3   C3  C2   110.20  3.000
 RSF  H3   C3  C4   110.79  3.000
 RSF  O3   C3  C4   112.48  3.000
 RSF  C2   C3  C4   100.92  3.000
 RSF  HO3  O3  C3   108.22  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
 RSF  Var_01  C2   C6  C5  O1  -34.86  30.0  1
 RSF  Var_02  C3   C4  O2  C1   39.61  30.0  1
 RSF  Var_03  H15  C5  O1  C1  -86.11  30.0  1

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
 RSF  chir_01  C1  O1  O2  C2  positiv
 RSF  chir_02  C2  C3  C1  C6  negativ
 RSF  chir_03  C3  O3  C2  C4  positiv

