# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:08:42 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: methyl beta-D-altropyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@H](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
 ZEL  ZEL  'methyl beta-D-altropyranoside'  D-saccharide  27  13  .  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_ZEL
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
 ZEL  C1    C  CH1   0   0.313  44.1340  -57.2536  6.0105
 ZEL  C1M   C  CH3   0  -0.412  43.2628  -59.1072  4.8804
 ZEL  C2    C  CH1   0  -0.012  43.7523  -55.8588  6.5324
 ZEL  C3    C  CH1   0   0.031  44.7669  -55.4451  7.6023
 ZEL  C4    C  CH1   0  -0.066  46.1639  -55.9459  7.2600
 ZEL  C5    C  CH1   0  -0.019  46.1282  -57.4919  7.2216
 ZEL  C6    C  CH2   0  -0.166  46.6332  -58.0724  8.5248
 ZEL  O1    O  O2    0  -0.485  43.0059  -57.9465  5.6464
 ZEL  O2    O  OH1   0  -0.670  42.4466  -55.8786  7.0551
 ZEL  O3    O  OH1   0  -0.674  44.6964  -54.0456  7.7382
 ZEL  O4    O  OH1   0  -0.671  46.5412  -55.3721  6.0299
 ZEL  O5    O  O2    0  -0.506  44.8169  -57.9788  7.0065
 ZEL  O6    O  OH1   0  -0.667  46.6096  -59.4754  8.4470
 ZEL  H1    H  HCH1  0   0.191  44.8065  -57.1241  5.1449
 ZEL  H1M1  H  HCH3  0   0.238  42.3023  -59.4917  4.5420
 ZEL  H1M2  H  HCH3  0   0.211  43.8762  -58.8796  4.0019
 ZEL  H1M3  H  HCH3  0   0.219  43.7651  -59.8856  5.4593
 ZEL  H2    H  HCH1  0   0.222  43.8205  -55.1584  5.6889
 ZEL  HO2   H  HOH1  0   0.451  42.2340  -54.9836  7.3392
 ZEL  H3    H  HCH1  0   0.228  44.4707  -55.9377  8.5387
 ZEL  HO3   H  HOH1  0   0.455  45.0906  -53.7977  8.5802
 ZEL  H4    H  HCH1  0   0.237  46.8567  -55.6295  8.0543
 ZEL  HO4   H  HOH1  0   0.455  47.4413  -55.6452  5.8271
 ZEL  H5    H  HCH1  0   0.234  46.7859  -57.8321  6.4057
 ZEL  H61   H  HCH2  0   0.206  47.6496  -57.6906  8.6844
 ZEL  H62   H  HCH2  0   0.200  46.0179  -57.6976  9.3552
 ZEL  HO6   H  HOH1  0   0.457  46.9463  -59.8245  9.2770

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
 ZEL  C1   O5    single  1.409  0.020  1.409
 ZEL  C1   O1    single  1.373  0.020  1.373
 ZEL  C1   C2    single  1.537  0.020  1.537
 ZEL  C1   H1    single  0.970  0.020  1.090
 ZEL  O1   C1M   single  1.414  0.020  1.414
 ZEL  C1M  H1M1  single  0.970  0.020  1.090
 ZEL  C1M  H1M2  single  0.970  0.020  1.090
 ZEL  C1M  H1M3  single  0.970  0.020  1.090
 ZEL  C2   O2    single  1.407  0.020  1.407
 ZEL  O2   HO2   single  0.850  0.020  0.980
 ZEL  C2   H2    single  0.970  0.020  1.090
 ZEL  C2   C3    single  1.531  0.020  1.531
 ZEL  C3   O3    single  1.408  0.020  1.408
 ZEL  C3   H3    single  0.970  0.020  1.090
 ZEL  O3   HO3   single  0.850  0.020  0.980
 ZEL  C3   C4    single  1.523  0.020  1.523
 ZEL  C4   O4    single  1.409  0.020  1.409
 ZEL  C4   H4    single  0.970  0.020  1.090
 ZEL  O4   HO4   single  0.850  0.020  0.980
 ZEL  C4   C5    single  1.547  0.020  1.547
 ZEL  C5   O5    single  1.415  0.020  1.415
 ZEL  C5   H5    single  0.970  0.020  1.090
 ZEL  C5   C6    single  1.513  0.020  1.513
 ZEL  C6   H61   single  0.970  0.020  1.090
 ZEL  C6   H62   single  0.970  0.020  1.090
 ZEL  C6   O6    single  1.405  0.020  1.405
 ZEL  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
 ZEL  H1    C1   O5    108.64  3.000
 ZEL  H1    C1   O1    110.60  3.000
 ZEL  O5    C1   O1    109.03  3.000
 ZEL  H1    C1   C2    108.12  3.000
 ZEL  O1    C1   C2    110.11  3.000
 ZEL  O5    C1   C2    110.33  3.000
 ZEL  H1M3  C1M  H1M2  108.39  3.000
 ZEL  H1M3  C1M  H1M1  108.59  3.000
 ZEL  H1M2  C1M  H1M1  108.55  3.000
 ZEL  H1M3  C1M  O1    112.42  3.000
 ZEL  H1M2  C1M  O1    111.44  3.000
 ZEL  H1M1  C1M  O1    107.34  3.000
 ZEL  H2    C2   O2    110.61  3.000
 ZEL  H2    C2   C3    108.85  3.000
 ZEL  O2    C2   C3    111.05  3.000
 ZEL  C3    C2   C1    108.53  3.000
 ZEL  H2    C2   C1    107.60  3.000
 ZEL  O2    C2   C1    110.11  3.000
 ZEL  H3    C3   O3    110.49  3.000
 ZEL  H3    C3   C4    106.94  3.000
 ZEL  O3    C3   C4    113.23  3.000
 ZEL  C4    C3   C2    111.21  3.000
 ZEL  H3    C3   C2    107.20  3.000
 ZEL  O3    C3   C2    107.63  3.000
 ZEL  H4    C4   O4    110.15  3.000
 ZEL  H4    C4   C5    108.65  3.000
 ZEL  O4    C4   C5    113.05  3.000
 ZEL  C5    C4   C3    108.24  3.000
 ZEL  H4    C4   C3    108.70  3.000
 ZEL  O4    C4   C3    107.94  3.000
 ZEL  H5    C5   O5    109.53  3.000
 ZEL  H5    C5   C6    108.67  3.000
 ZEL  O5    C5   C6    107.94  3.000
 ZEL  C6    C5   C4    110.75  3.000
 ZEL  H5    C5   C4    108.25  3.000
 ZEL  O5    C5   C4    111.65  3.000
 ZEL  H62   C6   H61   106.85  3.000
 ZEL  H62   C6   O6    111.89  3.000
 ZEL  H61   C6   O6    111.77  3.000
 ZEL  O6    C6   C5    109.25  3.000
 ZEL  H62   C6   C5    109.45  3.000
 ZEL  H61   C6   C5    107.51  3.000
 ZEL  C1M   O1   C1    114.11  3.000
 ZEL  HO2   O2   C2    107.56  3.000
 ZEL  HO3   O3   C3    108.67  3.000
 ZEL  HO4   O4   C4    108.60  3.000
 ZEL  C5    O5   C1    112.30  3.000
 ZEL  HO6   O6   C6    108.00  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
 ZEL  Var_01  H1M1  C1M  O1  C1  -172.54  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
 ZEL  chir_01  C1  O5  O1  C2  negativ
 ZEL  chir_02  C2  O2  C1  C3  positiv
 ZEL  chir_03  C3  O3  C2  C4  negativ
 ZEL  chir_04  C4  O4  C5  C3  positiv
 ZEL  chir_05  C5  O5  C4  C6  negativ

