# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:39:56 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@@H]1O
#
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
 BO0  BO0  (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol  ligand  23  11  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BO0
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
 BO0  O4   O  OH1   0  -0.682  -0.0427  -2.2911   0.0206
 BO0  C4   C  CH1   0   0.020   0.1712  -0.9059   0.2254
 BO0  C5   C  CH1   0  -0.326  -0.9988  -0.0478  -0.2613
 BO0  C6   C  CH2   0  -0.139  -2.3144  -0.5129   0.3435
 BO0  O6   O  OH1   0  -0.672  -3.3550   0.3105  -0.1348
 BO0  C3   C  CH1   0   0.044   1.4318  -0.5571  -0.5613
 BO0  O3   O  OH1   0  -0.676   2.5617  -1.2481  -0.0830
 BO0  C2   C  CH1   0  -0.043   1.7383   0.9111  -0.5115
 BO0  O1   O  O2    0  -0.492   1.6520   1.5256   0.7626
 BO0  C1   C  CH1   0  -0.015   0.6790   1.8730  -0.2183
 BO0  C7   C  CH2   0  -0.448  -0.7390   1.4315   0.0467
 BO0  H1   H  HOH1  0   0.460  -0.4478  -2.6666   0.8070
 BO0  H2   H  HCH1  0   0.220   0.3485  -0.7051   1.2907
 BO0  H3   H  HCH1  0   0.238  -1.0647  -0.1660  -1.3516
 BO0  H4   H  HCH2  0   0.207  -2.4909  -1.5613   0.0771
 BO0  H5   H  HCH2  0   0.188  -2.2386  -0.4648   1.4401
 BO0  H6   H  HOH1  0   0.455  -4.1748   0.0245   0.2777
 BO0  H7   H  HCH1  0   0.208   1.2398  -0.8045  -1.6180
 BO0  H8   H  HOH1  0   0.448   2.3569  -2.1891  -0.1045
 BO0  H9   H  HCH1  0   0.259   2.5862   1.2274  -1.1181
 BO0  H10  H  HCH1  0   0.255   0.7935   2.8825  -0.6078
 BO0  H11  H  HCH2  0   0.251  -1.4067   2.0491  -0.5537
 BO0  H12  H  HCH2  0   0.240  -0.9814   1.6486   1.0925

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
 BO0  C6  C5   single  1.521  0.020  1.521
 BO0  C6  O6   single  1.411  0.020  1.411
 BO0  C7  C5   single  1.533  0.020  1.533
 BO0  C7  C1   single  1.509  0.020  1.509
 BO0  C5  C4   single  1.530  0.020  1.530
 BO0  C1  C2   single  1.461  0.020  1.461
 BO0  C1  O1   single  1.425  0.020  1.425
 BO0  C4  O4   single  1.417  0.020  1.417
 BO0  C4  C3   single  1.526  0.020  1.526
 BO0  C2  C3   single  1.501  0.020  1.501
 BO0  C2  O1   single  1.417  0.020  1.417
 BO0  C3  O3   single  1.408  0.020  1.408
 BO0  O4  H1   single  0.850  0.020  0.980
 BO0  C4  H2   single  0.970  0.020  1.090
 BO0  C5  H3   single  0.970  0.020  1.090
 BO0  C6  H4   single  0.970  0.020  1.090
 BO0  C6  H5   single  0.970  0.020  1.090
 BO0  O6  H6   single  0.850  0.020  0.980
 BO0  C3  H7   single  0.970  0.020  1.090
 BO0  O3  H8   single  0.850  0.020  0.980
 BO0  C2  H9   single  0.970  0.020  1.090
 BO0  C1  H10  single  0.970  0.020  1.090
 BO0  C7  H11  single  0.970  0.020  1.090
 BO0  C7  H12  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
 BO0  H1   O4  C4   109.12  3.000
 BO0  H2   C4  C3   108.96  3.000
 BO0  H2   C4  C5   109.23  3.000
 BO0  C3   C4  C5   109.84  3.000
 BO0  H2   C4  O4   110.07  3.000
 BO0  C3   C4  O4   105.88  3.000
 BO0  C5   C4  O4   112.76  3.000
 BO0  H3   C5  C7   108.26  3.000
 BO0  H3   C5  C6   108.05  3.000
 BO0  C7   C5  C6   111.21  3.000
 BO0  H3   C5  C4   107.53  3.000
 BO0  C7   C5  C4   110.34  3.000
 BO0  C6   C5  C4   111.31  3.000
 BO0  H5   C6  H4   107.17  3.000
 BO0  H5   C6  O6   111.29  3.000
 BO0  H4   C6  O6   110.92  3.000
 BO0  H5   C6  C5   108.87  3.000
 BO0  H4   C6  C5   109.59  3.000
 BO0  O6   C6  C5   108.95  3.000
 BO0  H6   O6  C6   108.06  3.000
 BO0  H7   C3  C2   106.68  3.000
 BO0  H7   C3  O3   110.81  3.000
 BO0  C2   C3  O3   107.75  3.000
 BO0  H7   C3  C4   107.40  3.000
 BO0  O3   C3  C4   112.06  3.000
 BO0  C2   C3  C4   112.03  3.000
 BO0  H8   O3  C3   107.52  3.000
 BO0  H9   C2  C1   119.02  3.000
 BO0  H9   C2  O1   114.97  3.000
 BO0  C1   C2  O1    59.32  3.000
 BO0  H9   C2  C3   115.12  3.000
 BO0  O1   C2  C3   116.21  3.000
 BO0  C1   C2  C3   120.19  3.000
 BO0  C1   O1  C2    61.86  3.000
 BO0  H10  C1  C7   115.68  3.000
 BO0  H10  C1  O1   113.63  3.000
 BO0  C7   C1  O1   116.72  3.000
 BO0  H10  C1  C2   117.57  3.000
 BO0  O1   C1  C2    58.82  3.000
 BO0  C7   C1  C2   121.61  3.000
 BO0  H12  C7  H11  106.15  3.000
 BO0  H12  C7  C1   108.53  3.000
 BO0  H11  C7  C1   108.26  3.000
 BO0  H12  C7  C5   110.21  3.000
 BO0  H11  C7  C5   109.41  3.000
 BO0  C1   C7  C5   113.98  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
 BO0  Var_01  C2  C1  C7  C5  -10.17  30.0  1
 BO0  Var_02  C7  C1  C2  C3    0.25  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
 BO0  chir_01  C4  C5  O4  C3  negativ
 BO0  chir_02  C5  C4  C7  C6  positiv
 BO0  chir_03  C3  O3  C4  C2  negativ
 BO0  chir_04  C2  C1  C3  O1  both
 BO0  chir_05  C1  O1  C2  C7  both

