# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:42:32 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-idopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@H](O)[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
 4N2  4N2  'beta-L-idopyranose       '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4N2
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
 4N2  C1   C  CH1   0   0.276   0.7920   1.2052   0.4046
 4N2  C2   C  CH1   0  -0.025   1.7517   0.0845   0.0097
 4N2  C3   C  CH1   0  -0.046   1.1328  -1.2729   0.3676
 4N2  C4   C  CH1   0   0.034  -0.3223  -1.3997  -0.1053
 4N2  C5   C  CH1   0  -0.011  -1.1097  -0.1559   0.2909
 4N2  C6   C  CH2   0  -0.156  -2.5310  -0.1787  -0.2295
 4N2  O2   O  OH1   0  -0.667   2.0430   0.0902  -1.3626
 4N2  O3   O  OH1   0  -0.670   1.1046  -1.4450   1.7670
 4N2  O4   O  OH1   0  -0.666  -0.4168  -1.5655  -1.4957
 4N2  O5   O  O2    0  -0.501  -0.4719   1.0127  -0.1804
 4N2  O6   O  OH1   0  -0.673  -3.2451   0.8755   0.3749
 4N2  O1   O  OH1   0  -0.667   1.3081   2.4021  -0.0544
 4N2  H1   H  HCH1  0   0.184   0.6860   1.2029   1.5023
 4N2  H2   H  HCH1  0   0.223   2.6708   0.2046   0.6073
 4N2  H3   H  HCH1  0   0.237   1.7324  -2.0629  -0.1100
 4N2  H4   H  HCH1  0   0.222  -0.7620  -2.2566   0.4274
 4N2  H5   H  HCH1  0   0.223  -1.1544  -0.1406   1.3914
 4N2  H62  H  HCH2  0   0.205  -2.5324  -0.0923  -1.3218
 4N2  H61  H  HCH2  0   0.200  -2.9659  -1.1557   0.0193
 4N2  HO2  H  HOH1  0   0.450   2.4527   0.9334  -1.5801
 4N2  HO3  H  HOH1  0   0.457   2.0077  -1.4239   2.0983
 4N2  HO4  H  HOH1  0   0.451   0.1309  -2.3132  -1.7534
 4N2  HO6  H  HOH1  0   0.455  -4.1399   0.8666   0.0241
 4N2  H6   H  HOH1  0   0.465   0.8351   3.1344   0.3551

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
 4N2  O3  C3   single  1.410  0.020  1.410
 4N2  C3  C4   single  1.535  0.020  1.535
 4N2  C3  C2   single  1.534  0.020  1.534
 4N2  C4  C5   single  1.524  0.020  1.524
 4N2  C4  O4   single  1.403  0.020  1.403
 4N2  C5  C6   single  1.514  0.020  1.514
 4N2  C5  O5   single  1.412  0.020  1.412
 4N2  C6  O6   single  1.409  0.020  1.409
 4N2  C2  C1   single  1.527  0.020  1.527
 4N2  C2  O2   single  1.403  0.020  1.403
 4N2  C1  O5   single  1.406  0.020  1.406
 4N2  C1  O1   single  1.382  0.020  1.382
 4N2  C1  H1   single  0.970  0.020  1.090
 4N2  C2  H2   single  0.970  0.020  1.090
 4N2  C3  H3   single  0.970  0.020  1.090
 4N2  C4  H4   single  0.970  0.020  1.090
 4N2  C5  H5   single  0.970  0.020  1.090
 4N2  C6  H62  single  0.970  0.020  1.090
 4N2  C6  H61  single  0.970  0.020  1.090
 4N2  O2  HO2  single  0.850  0.020  0.980
 4N2  O3  HO3  single  0.850  0.020  0.980
 4N2  O4  HO4  single  0.850  0.020  0.980
 4N2  O6  HO6  single  0.850  0.020  0.980
 4N2  O1  H6   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
 4N2  H1   C1  O1   111.61  3.000
 4N2  H1   C1  O5   109.11  3.000
 4N2  O1   C1  O5   108.43  3.000
 4N2  H1   C1  C2   108.43  3.000
 4N2  O1   C1  C2   108.36  3.000
 4N2  O5   C1  C2   110.91  3.000
 4N2  H2   C2  O2   110.89  3.000
 4N2  H2   C2  C3   107.83  3.000
 4N2  O2   C2  C3   108.39  3.000
 4N2  H2   C2  C1   107.68  3.000
 4N2  O2   C2  C1   112.36  3.000
 4N2  C3   C2  C1   109.60  3.000
 4N2  H3   C3  O3   110.72  3.000
 4N2  H3   C3  C4   108.86  3.000
 4N2  O3   C3  C4   106.06  3.000
 4N2  H3   C3  C2   108.30  3.000
 4N2  C4   C3  C2   112.56  3.000
 4N2  O3   C3  C2   110.34  3.000
 4N2  H4   C4  O4   111.14  3.000
 4N2  H4   C4  C5   107.64  3.000
 4N2  O4   C4  C5   108.61  3.000
 4N2  H4   C4  C3   107.09  3.000
 4N2  O4   C4  C3   112.26  3.000
 4N2  C5   C4  C3   110.00  3.000
 4N2  H5   C5  O5   109.89  3.000
 4N2  H5   C5  C6   107.79  3.000
 4N2  O5   C5  C6   108.77  3.000
 4N2  H5   C5  C4   106.98  3.000
 4N2  O5   C5  C4   110.80  3.000
 4N2  C6   C5  C4   112.54  3.000
 4N2  H61  C6  H62  107.19  3.000
 4N2  H61  C6  O6   111.57  3.000
 4N2  H62  C6  O6   111.59  3.000
 4N2  H61  C6  C5   107.90  3.000
 4N2  H62  C6  C5   110.04  3.000
 4N2  O6   C6  C5   108.48  3.000
 4N2  HO2  O2  C2   108.24  3.000
 4N2  HO3  O3  C3   108.68  3.000
 4N2  HO4  O4  C4   108.59  3.000
 4N2  C5   O5  C1   112.36  3.000
 4N2  HO6  O6  C6   107.95  3.000
 4N2  H6   O1  C1   109.50  3.000

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
 4N2  chir_01  C1  C2  O5  O1  positiv
 4N2  chir_02  C2  O2  C1  C3  negativ
 4N2  chir_03  C3  O3  C2  C4  positiv
 4N2  chir_04  C4  O4  C5  C3  positiv
 4N2  chir_05  C5  O5  C4  C6  positiv

