# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 12:25:56 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: 6-O-alpha-D-glucopyranosyl-D-fructose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H](O)[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
 ISL  ISL  6-O-alpha-D-glucopyranosyl-D-fructose  D-saccharide  45  23  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ISL
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
 ISL  O2'  O  O     0  -0.419  6.4127  6.4534  -2.8722
 ISL  C2'  C  C     0   0.345  7.3003  5.6454  -2.7392
 ISL  C1'  C  CH2   0  -0.195  7.5089  4.4855  -3.6696
 ISL  O1'  O  OH1   0  -0.686  6.3783  4.2861  -4.4596
 ISL  C3'  C  CH1   0  -0.027  8.3630  5.8323  -1.6616
 ISL  O3'  O  OH1   0  -0.635  8.9191  7.1235  -1.7661
 ISL  C4'  C  CH1   0  -0.041  7.8136  5.6115  -0.2396
 ISL  O4'  O  OH1   0  -0.639  8.8396  5.8286   0.6942
 ISL  C5'  C  CH1   0   0.004  7.2986  4.1899  -0.0319
 ISL  O5'  O  OH1   0  -0.673  6.2093  4.0302  -0.9133
 ISL  C6'  C  CH2   0  -0.191  6.9072  3.9022   1.4069
 ISL  O1   O  O2    0  -0.465  5.9078  4.8133   1.8080
 ISL  C1   C  CH1   0   0.218  5.4579  4.6485   3.1094
 ISL  O5   O  O2    0  -0.505  6.4180  5.0161   4.0592
 ISL  C5   C  CH1   0  -0.036  6.8044  6.3796   4.0359
 ISL  C4   C  CH1   0  -0.007  5.5832  7.2837   4.2358
 ISL  O4   O  OH1   0  -0.644  5.8951  8.6444   4.0643
 ISL  C3   C  CH1   0   0.043  4.4869  6.9501   3.2289
 ISL  O3   O  OH1   0  -0.650  3.3084  7.6679   3.5030
 ISL  C2   C  CH1   0  -0.005  4.1725  5.4653   3.2972
 ISL  O2   O  OH1   0  -0.612  3.2059  5.1559   2.3303
 ISL  C6   C  CH2   0  -0.214  7.8216  6.5092   5.1618
 ISL  O6   O  OH1   0  -0.715  8.2526  7.8541   5.2341
 ISL  H1A  H  HCH2  0   0.226  7.7915  3.6038  -3.0792
 ISL  H2A  H  HCH2  0   0.213  8.4053  4.7406  -4.2598
 ISL  H3A  H  HOH1  0   0.463  6.5899  3.6230  -5.1233
 ISL  H4A  H  HCH1  0   0.221  9.1861  5.1280  -1.8235
 ISL  H5A  H  HOH1  0   0.448  8.1993  7.7670  -1.7510
 ISL  H6   H  HCH1  0   0.216  6.9832  6.3178  -0.0857
 ISL  H7   H  HOH1  0   0.444  9.1789  6.7203   0.5614
 ISL  H8   H  HCH1  0   0.259  8.1116  3.4895  -0.2757
 ISL  H9   H  HOH1  0   0.459  6.0452  3.0901  -1.0383
 ISL  H10  H  HCH2  0   0.226  6.5338  2.8699   1.4743
 ISL  H11  H  HCH2  0   0.199  7.7949  3.9620   2.0432
 ISL  H1   H  HCH1  0   0.250  5.2545  3.5870   3.3150
 ISL  H5   H  HCH1  0   0.234  7.2862  6.6344   3.0817
 ISL  H4   H  HCH1  0   0.243  5.1858  7.0900   5.2470
 ISL  HO4  H  HOH1  0   0.442  6.6580  8.8340   4.6274
 ISL  H3   H  HCH1  0   0.165  4.8651  7.1894   2.2231
 ISL  HO3  H  HOH1  0   0.450  3.5109  8.6062   3.4302
 ISL  H2   H  HCH1  0   0.201  3.8080  5.2395   4.3107
 ISL  HO2  H  HOH1  0   0.451  2.9052  4.2531   2.4754
 ISL  H61  H  HCH2  0   0.251  7.3511  6.1886   6.0991
 ISL  H62  H  HCH2  0   0.248  8.6631  5.8343   4.9645
 ISL  HO6  H  HOH1  0   0.443  8.6970  7.9909   6.0759

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
 ISL  O1'  C1'  single  1.394  0.020  1.394
 ISL  C1'  C2'  single  1.502  0.020  1.502
 ISL  C2'  C3'  single  1.525  0.020  1.525
 ISL  C2'  O2'  double  1.208  0.020  1.208
 ISL  O3'  C3'  single  1.410  0.020  1.410
 ISL  C3'  C4'  single  1.540  0.020  1.540
 ISL  O5'  C5'  single  1.410  0.020  1.410
 ISL  C4'  O4'  single  1.404  0.020  1.404
 ISL  C4'  C5'  single  1.526  0.020  1.526
 ISL  C5'  C6'  single  1.519  0.020  1.519
 ISL  C6'  O1   single  1.411  0.020  1.411
 ISL  O1   C1   single  1.387  0.020  1.387
 ISL  O3   C3   single  1.407  0.020  1.407
 ISL  O2   C2   single  1.402  0.020  1.402
 ISL  C3   C2   single  1.519  0.020  1.519
 ISL  C3   C4   single  1.526  0.020  1.526
 ISL  O4   C4   single  1.407  0.020  1.407
 ISL  C2   C1   single  1.535  0.020  1.535
 ISL  C4   C5   single  1.533  0.020  1.533
 ISL  C1   O5   single  1.400  0.020  1.400
 ISL  C5   O5   single  1.417  0.020  1.417
 ISL  C5   C6   single  1.523  0.020  1.523
 ISL  C6   O6   single  1.414  0.020  1.414
 ISL  C1'  H1A  single  0.970  0.020  1.090
 ISL  C1'  H2A  single  0.970  0.020  1.090
 ISL  O1'  H3A  single  0.850  0.020  0.980
 ISL  C3'  H4A  single  0.970  0.020  1.090
 ISL  O3'  H5A  single  0.850  0.020  0.980
 ISL  C4'  H6   single  0.970  0.020  1.090
 ISL  O4'  H7   single  0.850  0.020  0.980
 ISL  C5'  H8   single  0.970  0.020  1.090
 ISL  O5'  H9   single  0.850  0.020  0.980
 ISL  C6'  H10  single  0.970  0.020  1.090
 ISL  C6'  H11  single  0.970  0.020  1.090
 ISL  C1   H1   single  0.970  0.020  1.090
 ISL  C5   H5   single  0.970  0.020  1.090
 ISL  C4   H4   single  0.970  0.020  1.090
 ISL  O4   HO4  single  0.850  0.020  0.980
 ISL  C3   H3   single  0.970  0.020  1.090
 ISL  O3   HO3  single  0.850  0.020  0.980
 ISL  C2   H2   single  0.970  0.020  1.090
 ISL  O2   HO2  single  0.850  0.020  0.980
 ISL  C6   H61  single  0.970  0.020  1.090
 ISL  C6   H62  single  0.970  0.020  1.090
 ISL  O6   HO6  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
 ISL  C3'  C2'  C1'  115.83  3.000
 ISL  C3'  C2'  O2'  120.53  3.000
 ISL  C1'  C2'  O2'  123.42  3.000
 ISL  H2A  C1'  H1A  105.33  3.000
 ISL  H2A  C1'  O1'  112.89  3.000
 ISL  H1A  C1'  O1'  113.50  3.000
 ISL  H2A  C1'  C2'  105.41  3.000
 ISL  H1A  C1'  C2'  108.84  3.000
 ISL  O1'  C1'  C2'  110.43  3.000
 ISL  H3A  O1'  C1'  108.14  3.000
 ISL  H4A  C3'  C4'  108.20  3.000
 ISL  H4A  C3'  O3'  106.35  3.000
 ISL  C4'  C3'  O3'  109.90  3.000
 ISL  H4A  C3'  C2'  109.90  3.000
 ISL  C4'  C3'  C2'  112.72  3.000
 ISL  O3'  C3'  C2'  109.56  3.000
 ISL  H5A  O3'  C3'  108.37  3.000
 ISL  H6   C4'  C5'  108.91  3.000
 ISL  H6   C4'  O4'  111.04  3.000
 ISL  C5'  C4'  O4'  107.46  3.000
 ISL  H6   C4'  C3'  107.83  3.000
 ISL  C5'  C4'  C3'  112.30  3.000
 ISL  O4'  C4'  C3'  109.34  3.000
 ISL  H7   O4'  C4'  107.99  3.000
 ISL  H8   C5'  C6'  106.25  3.000
 ISL  H8   C5'  O5'  111.11  3.000
 ISL  C6'  C5'  O5'  111.81  3.000
 ISL  H8   C5'  C4'  108.26  3.000
 ISL  C6'  C5'  C4'  113.10  3.000
 ISL  O5'  C5'  C4'  106.32  3.000
 ISL  H9   O5'  C5'  108.87  3.000
 ISL  H11  C6'  H10  106.93  3.000
 ISL  H11  C6'  O1   111.97  3.000
 ISL  H10  C6'  O1   110.38  3.000
 ISL  H11  C6'  C5'  109.37  3.000
 ISL  H10  C6'  C5'  108.87  3.000
 ISL  O1   C6'  C5'  109.25  3.000
 ISL  C1   O1   C6'  114.83  3.000
 ISL  H1   C1   C2   109.62  3.000
 ISL  H1   C1   O5   104.68  3.000
 ISL  C2   C1   O5   110.59  3.000
 ISL  H1   C1   O1   110.49  3.000
 ISL  O5   C1   O1   112.52  3.000
 ISL  C2   C1   O1   108.86  3.000
 ISL  C5   O5   C1   115.37  3.000
 ISL  H5   C5   C6   109.23  3.000
 ISL  H5   C5   C4   109.02  3.000
 ISL  C6   C5   C4   112.68  3.000
 ISL  H5   C5   O5   110.91  3.000
 ISL  C6   C5   O5   104.58  3.000
 ISL  C4   C5   O5   110.37  3.000
 ISL  H4   C4   C3   107.92  3.000
 ISL  H4   C4   O4   111.19  3.000
 ISL  C3   C4   O4   106.88  3.000
 ISL  H4   C4   C5   107.63  3.000
 ISL  O4   C4   C5   112.22  3.000
 ISL  C3   C4   C5   110.95  3.000
 ISL  HO4  O4   C4   107.08  3.000
 ISL  H3   C3   C2   108.95  3.000
 ISL  H3   C3   O3   110.79  3.000
 ISL  C2   C3   O3   108.46  3.000
 ISL  H3   C3   C4   107.97  3.000
 ISL  C2   C3   C4   109.44  3.000
 ISL  O3   C3   C4   111.21  3.000
 ISL  HO3  O3   C3   107.85  3.000
 ISL  H2   C2   O2   111.20  3.000
 ISL  H2   C2   C3   108.09  3.000
 ISL  O2   C2   C3   109.11  3.000
 ISL  H2   C2   C1   106.31  3.000
 ISL  C3   C2   C1   109.96  3.000
 ISL  O2   C2   C1   112.07  3.000
 ISL  HO2  O2   C2   108.57  3.000
 ISL  H62  C6   H61  107.64  3.000
 ISL  H62  C6   O6   111.14  3.000
 ISL  H61  C6   O6   111.41  3.000
 ISL  H62  C6   C5   109.10  3.000
 ISL  H61  C6   C5   108.69  3.000
 ISL  O6   C6   C5   108.80  3.000
 ISL  HO6  O6   C6   108.72  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
 ISL  Var_01  O1'  C1'  C2'  O2'  -15.08  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
 ISL  chir_01  C3'  C2'  O3'  C4'  negativ
 ISL  chir_02  C4'  O4'  C3'  C5'  negativ
 ISL  chir_03  C5'  O5'  C4'  C6'  negativ
 ISL  chir_04  C1   O1   O5   C2   negativ
 ISL  chir_05  C5   O5   C6   C4   positiv
 ISL  chir_06  C4   O4   C5   C3   positiv
 ISL  chir_07  C3   O3   C2   C4   positiv
 ISL  chir_08  C2   O2   C3   C1   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
 ISL  plan-1  O2'  0.020
 ISL  plan-1  C2'  0.020
 ISL  plan-1  C1'  0.020
 ISL  plan-1  C3'  0.020

