# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 10:29:49 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-O-methyl-beta-D-glucopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O
#
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
 GCW  GCW  '4-O-methyl-beta-D-glucopyranuronic acid'  D-saccharide  25  14  .  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_GCW
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
 GCW  O1   O  OH1    0  -0.655  22.3830  33.0690  152.7365
 GCW  C1   C  CH1    0   0.281  22.7743  34.2531  153.3267
 GCW  C2   C  CH1    0   0.004  24.2317  34.1290  153.7568
 GCW  C3   C  CH1    0  -0.016  24.7078  35.4702  154.2996
 GCW  C4   C  CH1    0   0.021  24.4323  36.5855  153.2991
 GCW  C5   C  CH1    0  -0.079  22.9523  36.5662  152.9080
 GCW  C6   C  C      0   0.384  22.6357  37.6367  151.8373
 GCW  O2   O  OH1    0  -0.668  24.3209  33.1154  154.7249
 GCW  O3   O  OH1    0  -0.669  26.0793  35.3423  154.5971
 GCW  O4   O  O2     0  -0.499  24.7780  37.8132  153.9010
 GCW  O5   O  O2     0  -0.502  22.6421  35.2874  152.3846
 GCW  O6A  O  O      0  -0.597  22.0102  38.6384  152.2290
 GCW  O6B  O  OC    -1  -0.599  23.0632  37.4020  150.6924
 GCW  HO1  H  HOH1   0   0.458  21.4214  33.0434  152.6883
 GCW  H1   H  HCH1   0   0.178  22.1570  34.4867  154.2136
 GCW  H2   H  HCH1   0   0.208  24.8270  33.8821  152.8620
 GCW  H3   H  HCH1   0   0.207  24.1330  35.6887  155.2148
 GCW  H4   H  HCH1   0   0.213  25.0314  36.4080  152.3943
 GCW  H5   H  HCH1   0   0.194  22.3501  36.7601  153.8094
 GCW  H71  H  HCH3   0   0.210  25.1066  38.9280  152.1640
 GCW  H72  H  HCH3   0   0.229  25.7499  39.5723  153.6802
 GCW  H73  H  HCH3   0   0.206  26.5531  38.2073  152.8881
 GCW  HO2  H  HOH1   0   0.448  25.2280  33.0947  155.0476
 GCW  HO3  H  HOH1   0   0.453  26.3434  36.0973  155.1320
 GCW  C7   C  CH3    0  -0.408  25.5800  38.6580  153.1121

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
 GCW  O1  C1   single  1.380  0.020  1.380
 GCW  O1  HO1  single  0.850  0.020  0.980
 GCW  C1  C2   single  1.525  0.020  1.525
 GCW  C1  O5   single  1.405  0.020  1.405
 GCW  C1  H1   single  0.970  0.020  1.090
 GCW  C2  C3   single  1.523  0.020  1.523
 GCW  C2  O2   single  1.404  0.020  1.404
 GCW  C2  H2   single  0.970  0.020  1.090
 GCW  C3  C4   single  1.523  0.020  1.523
 GCW  C3  O3   single  1.409  0.020  1.409
 GCW  C3  H3   single  0.970  0.020  1.090
 GCW  C4  C5   single  1.531  0.020  1.531
 GCW  C4  O4   single  1.410  0.020  1.410
 GCW  C4  H4   single  0.970  0.020  1.090
 GCW  C5  C6   single  1.547  0.020  1.547
 GCW  C5  O5   single  1.416  0.020  1.416
 GCW  C5  H5   single  0.970  0.020  1.090
 GCW  C6  O6A  deloc   1.244  0.020  1.244
 GCW  C6  O6B  deloc   1.244  0.020  1.244
 GCW  C7  O4   single  1.407  0.020  1.407
 GCW  C7  H71  single  0.970  0.020  1.090
 GCW  C7  H72  single  0.970  0.020  1.090
 GCW  C7  H73  single  0.970  0.020  1.090
 GCW  O2  HO2  single  0.850  0.020  0.980
 GCW  O3  HO3  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
 GCW  HO1  O1  C1   109.12  3.000
 GCW  H1   C1  O5   109.26  3.000
 GCW  H1   C1  C2   108.95  3.000
 GCW  O5   C1  C2   109.81  3.000
 GCW  H1   C1  O1   111.48  3.000
 GCW  O5   C1  O1   108.55  3.000
 GCW  C2   C1  O1   108.78  3.000
 GCW  H2   C2  O2   111.31  3.000
 GCW  H2   C2  C3   108.52  3.000
 GCW  O2   C2  C3   111.72  3.000
 GCW  H2   C2  C1   107.78  3.000
 GCW  O2   C2  C1   108.29  3.000
 GCW  C3   C2  C1   109.12  3.000
 GCW  H3   C3  O3   110.49  3.000
 GCW  H3   C3  C4   107.81  3.000
 GCW  O3   C3  C4   112.40  3.000
 GCW  H3   C3  C2   107.89  3.000
 GCW  O3   C3  C2   107.43  3.000
 GCW  C4   C3  C2   110.74  3.000
 GCW  H4   C4  O4   110.99  3.000
 GCW  H4   C4  C5   108.33  3.000
 GCW  O4   C4  C5   110.91  3.000
 GCW  H4   C4  C3   108.89  3.000
 GCW  O4   C4  C3   108.22  3.000
 GCW  C5   C4  C3   109.47  3.000
 GCW  H5   C5  O5   109.98  3.000
 GCW  H5   C5  C6   109.44  3.000
 GCW  O5   C5  C6   108.92  3.000
 GCW  H5   C5  C4   108.50  3.000
 GCW  O5   C5  C4   108.51  3.000
 GCW  C6   C5  C4   111.47  3.000
 GCW  O6B  C6  O6A  127.89  3.000
 GCW  O6B  C6  C5   115.85  3.000
 GCW  O6A  C6  C5   116.24  3.000
 GCW  HO2  O2  C2   107.84  3.000
 GCW  HO3  O3  C3   108.25  3.000
 GCW  C7   O4  C4   115.03  3.000
 GCW  C5   O5  C1   113.34  3.000
 GCW  H73  C7  H72  108.26  3.000
 GCW  H73  C7  H71  107.98  3.000
 GCW  H72  C7  H71  108.20  3.000
 GCW  H73  C7  O4   111.96  3.000
 GCW  H72  C7  O4   107.48  3.000
 GCW  H71  C7  O4   112.81  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
 GCW  Var_01  H71  C7  O4  C4  59.39  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
 GCW  chir_01  C1  O1  C2  O5  negativ
 GCW  chir_02  C2  O2  C1  C3  negativ
 GCW  chir_03  C3  O3  C2  C4  positiv
 GCW  chir_04  C4  O4  C5  C3  positiv
 GCW  chir_05  C5  O5  C4  C6  negativ

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
 GCW  plan-1  C5   0.020
 GCW  plan-1  C6   0.020
 GCW  plan-1  O6A  0.020
 GCW  plan-1  O6B  0.020

