# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:30:11 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 6-deoxy-2-O-methyl-alpha-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@H](O)O[C@@H](C)[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
 MXZ  MXZ  6-deoxy-2-O-methyl-alpha-L-galactopyranose  L-saccharide  26  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 OK (reasonable std)
;

data_comp_MXZ
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
 MXZ  C1    C  CH1   0   0.229   1.2610  -0.3553   0.3691
 MXZ  C2    C  CH1   0   0.020  -0.1513  -0.2988   0.9773
 MXZ  C3    C  CH1   0   0.015  -1.0257   0.6763   0.2002
 MXZ  C4    C  CH1   0  -0.025  -1.0063   0.3305  -1.2879
 MXZ  C5    C  CH1   0   0.018   0.4433   0.3119  -1.7716
 MXZ  O1    O  OH1   0  -0.663   1.9116   0.8364   0.6726
 MXZ  O2    O  O2    0  -0.487  -0.1410   0.1042   2.3187
 MXZ  O3    O  OH1   0  -0.667  -2.3180   0.6355   0.7486
 MXZ  O4    O  OH1   0  -0.671  -1.6552  -0.9046  -1.4662
 MXZ  O5    O  O2    0  -0.501   1.2054  -0.6118  -1.0062
 MXZ  CM    C  CH3   0  -0.408   0.4560  -0.8133   3.2016
 MXZ  C6    C  CH3   0  -0.706   0.5841  -0.0815  -3.2278
 MXZ  H1C1  H  HCH1  0   0.229   1.8070  -1.2141   0.7770
 MXZ  H2    H  HCH1  0   0.224  -0.5748  -1.3112   0.8885
 MXZ  H3    H  HCH1  0   0.218  -0.5940   1.6835   0.2954
 MXZ  H4    H  HCH1  0   0.229  -1.5268   1.1321  -1.8351
 MXZ  H5    H  HCH1  0   0.217   0.8393   1.3285  -1.6488
 MXZ  H1    H  HOH1  0   0.460   2.8484   0.7380   0.4720
 MXZ  HA    H  HOH1  0   0.450  -2.8567   1.2953   0.3000
 MXZ  HB    H  HOH1  0   0.456  -1.8015  -1.0441  -2.4063
 MXZ  HMC1  H  HCH3  0   0.238   0.2141  -0.4993   4.2165
 MXZ  HMC2  H  HCH3  0   0.205   0.0732  -1.8308   3.0586
 MXZ  HMC3  H  HCH3  0   0.209   1.5468  -0.8448   3.1104
 MXZ  H6C1  H  HCH3  0   0.248   1.6235  -0.0124  -3.5487
 MXZ  H6C2  H  HCH3  0   0.228   0.2475  -1.1031  -3.4097
 MXZ  H6C3  H  HCH3  0   0.236  -0.0007   0.5895  -3.8577

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
 MXZ  C1  C2    single  1.539  0.020  1.539
 MXZ  C1  O1    single  1.391  0.020  1.391
 MXZ  C1  O5    single  1.400  0.020  1.400
 MXZ  C1  H1C1  single  0.970  0.020  1.090
 MXZ  C2  C3    single  1.523  0.020  1.523
 MXZ  C2  O2    single  1.401  0.020  1.401
 MXZ  C2  H2    single  0.970  0.020  1.090
 MXZ  C3  C4    single  1.528  0.020  1.528
 MXZ  C3  O3    single  1.404  0.020  1.404
 MXZ  C3  H3    single  0.970  0.020  1.090
 MXZ  C4  C5    single  1.528  0.020  1.528
 MXZ  C4  O4    single  1.407  0.020  1.407
 MXZ  C4  H4    single  0.970  0.020  1.090
 MXZ  C5  O5    single  1.421  0.020  1.421
 MXZ  C5  C6    single  1.515  0.020  1.515
 MXZ  C5  H5    single  0.970  0.020  1.090
 MXZ  O1  H1    single  0.850  0.020  0.980
 MXZ  O2  CM    single  1.406  0.020  1.406
 MXZ  O3  HA    single  0.850  0.020  0.980
 MXZ  O4  HB    single  0.850  0.020  0.980
 MXZ  CM  HMC1  single  0.970  0.020  1.090
 MXZ  CM  HMC2  single  0.970  0.020  1.090
 MXZ  CM  HMC3  single  0.970  0.020  1.090
 MXZ  C6  H6C1  single  0.970  0.020  1.090
 MXZ  C6  H6C2  single  0.970  0.020  1.090
 MXZ  C6  H6C3  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
 MXZ  H1C1  C1  O5    103.99  3.000
 MXZ  H1C1  C1  O1    110.91  3.000
 MXZ  O5    C1  O1    112.95  3.000
 MXZ  H1C1  C1  C2    109.80  3.000
 MXZ  O5    C1  C2    111.01  3.000
 MXZ  O1    C1  C2    108.15  3.000
 MXZ  H2    C2  O2    110.16  3.000
 MXZ  H2    C2  C3    109.07  3.000
 MXZ  O2    C2  C3    107.98  3.000
 MXZ  H2    C2  C1    106.70  3.000
 MXZ  O2    C2  C1    112.48  3.000
 MXZ  C3    C2  C1    110.41  3.000
 MXZ  H3    C3  O3    110.73  3.000
 MXZ  H3    C3  C4    106.65  3.000
 MXZ  O3    C3  C4    112.67  3.000
 MXZ  H3    C3  C2    108.47  3.000
 MXZ  O3    C3  C2    108.09  3.000
 MXZ  C4    C3  C2    110.17  3.000
 MXZ  H4    C4  O4    110.99  3.000
 MXZ  H4    C4  C5    107.45  3.000
 MXZ  O4    C4  C5    112.76  3.000
 MXZ  H4    C4  C3    108.25  3.000
 MXZ  O4    C4  C3    108.44  3.000
 MXZ  C5    C4  C3    108.85  3.000
 MXZ  H5    C5  C6    108.33  3.000
 MXZ  H5    C5  O5    110.37  3.000
 MXZ  C6    C5  O5    107.40  3.000
 MXZ  H5    C5  C4    107.18  3.000
 MXZ  C6    C5  C4    113.30  3.000
 MXZ  O5    C5  C4    110.25  3.000
 MXZ  H1    O1  C1    108.78  3.000
 MXZ  CM    O2  C2    114.62  3.000
 MXZ  HA    O3  C3    108.24  3.000
 MXZ  HB    O4  C4    108.75  3.000
 MXZ  C5    O5  C1    115.55  3.000
 MXZ  HMC3  CM  HMC2  108.07  3.000
 MXZ  HMC3  CM  HMC1  107.88  3.000
 MXZ  HMC2  CM  HMC1  108.14  3.000
 MXZ  HMC3  CM  O2    112.91  3.000
 MXZ  HMC2  CM  O2    112.04  3.000
 MXZ  HMC1  CM  O2    107.61  3.000
 MXZ  H6C3  C6  H6C2  108.33  3.000
 MXZ  H6C3  C6  H6C1  107.60  3.000
 MXZ  H6C2  C6  H6C1  107.73  3.000
 MXZ  H6C3  C6  C5    110.22  3.000
 MXZ  H6C2  C6  C5    112.01  3.000
 MXZ  H6C1  C6  C5    110.80  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
 MXZ  Var_01  HMC1  CM  O2  C2  -167.92  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
 MXZ  chir_01  C1  C2  O1  O5  positiv
 MXZ  chir_02  C2  O2  C3  C1  negativ
 MXZ  chir_03  C3  O3  C2  C4  negativ
 MXZ  chir_04  C4  O4  C5  C3  positiv
 MXZ  chir_05  C5  O5  C4  C6  positiv

