# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:33:01 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(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
 MAW  MAW  '4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid'  L-saccharide  19  12  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MAW
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
 MAW  O1   O  OH1    0  -0.651  -0.7993  16.6945  6.0957
 MAW  C1   C  CH1    0   0.277   0.2205  16.7928  5.1771
 MAW  C2   C  CH1    0  -0.057  -0.3084  17.3764  3.8794
 MAW  O2   O  OH1    0  -0.669  -0.8016  18.6636  4.1295
 MAW  C3   C  CH1    0   0.039   0.8528  17.3989  2.8842
 MAW  O3   O  OH1    0  -0.672   0.4311  18.1902  1.7897
 MAW  C4   C  C1     0  -0.430   2.0786  17.9405  3.5539
 MAW  C5   C  C      0   0.181   2.1998  18.0338  4.8800
 MAW  O5   O  O2     0  -0.482   1.2345  17.6168  5.7307
 MAW  C6   C  C      0   0.371   3.4339  18.6161  5.5732
 MAW  O6A  O  O      0  -0.583   4.3154  19.0640  4.8180
 MAW  O6B  O  OC    -1  -0.588   3.4318  18.5820  6.8143
 MAW  H1   H  HCH1   0   0.206   0.6682  15.8105  4.9550
 MAW  H2   H  HCH1   0   0.228  -1.0960  16.7093  3.4979
 MAW  HO2  H  HOH1   0   0.444  -0.7740  19.1466  3.2948
 MAW  H3   H  HCH1   0   0.219   1.0353  16.3685  2.5468
 MAW  HO3  H  HOH1   0   0.457   1.2005  18.4426  1.2697
 MAW  H4   H  H      0   0.249   2.9080  18.2668  2.9399
 MAW  HO1  H  HOH1   0   0.462  -0.5275  16.1153  6.8159

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
 MAW  O1  C1   single  1.376  0.020  1.376
 MAW  C1  C2   single  1.518  0.020  1.518
 MAW  C1  O5   single  1.419  0.020  1.419
 MAW  C1  H1   single  0.970  0.020  1.090
 MAW  C2  O2   single  1.401  0.020  1.401
 MAW  C2  C3   single  1.529  0.020  1.529
 MAW  C2  H2   single  0.970  0.020  1.090
 MAW  O2  HO2  single  0.850  0.020  0.980
 MAW  C3  O3   single  1.415  0.020  1.415
 MAW  C3  C4   single  1.498  0.020  1.498
 MAW  C3  H3   single  0.970  0.020  1.090
 MAW  O3  HO3  single  0.850  0.020  0.980
 MAW  C4  C5   double  1.335  0.020  1.335
 MAW  C4  H4   single  0.930  0.020  1.080
 MAW  C5  O5   single  1.352  0.020  1.352
 MAW  C5  C6   single  1.531  0.020  1.531
 MAW  C6  O6A  deloc   1.244  0.020  1.244
 MAW  C6  O6B  deloc   1.242  0.020  1.242
 MAW  O1  HO1  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
 MAW  HO1  O1  C1   109.44  3.000
 MAW  H1   C1  O5   107.81  3.000
 MAW  H1   C1  C2   108.17  3.000
 MAW  O5   C1  C2   111.05  3.000
 MAW  H1   C1  O1   111.84  3.000
 MAW  O5   C1  O1   108.10  3.000
 MAW  C2   C1  O1   109.87  3.000
 MAW  H2   C2  C3   109.08  3.000
 MAW  H2   C2  O2   111.52  3.000
 MAW  C3   C2  O2   111.71  3.000
 MAW  H2   C2  C1   108.22  3.000
 MAW  C3   C2  C1   107.31  3.000
 MAW  O2   C2  C1   108.86  3.000
 MAW  HO2  O2  C2   107.18  3.000
 MAW  H3   C3  C4   109.88  3.000
 MAW  H3   C3  O3   109.65  3.000
 MAW  C4   C3  O3   112.80  3.000
 MAW  H3   C3  C2   108.17  3.000
 MAW  C4   C3  C2   109.61  3.000
 MAW  O3   C3  C2   106.58  3.000
 MAW  HO3  O3  C3   109.05  3.000
 MAW  H4   C4  C5   118.23  3.000
 MAW  H4   C4  C3   118.84  3.000
 MAW  C5   C4  C3   122.93  3.000
 MAW  C6   C5  O5   114.08  3.000
 MAW  C6   C5  C4   123.34  3.000
 MAW  O5   C5  C4   122.58  3.000
 MAW  C5   O5  C1   116.34  3.000
 MAW  O6B  C6  O6A  128.16  3.000
 MAW  O6B  C6  C5   116.16  3.000
 MAW  O6A  C6  C5   115.68  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
 MAW  Var_01  C4   C5  O5  C1  14.26  30.0  1
 MAW  Var_02  O5   C5  C4  C3   1.58  30.0  1
 MAW  Var_03  O6A  C6  C5  C4   3.15  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
 MAW  chir_01  C1  O1  C2  O5  negativ
 MAW  chir_02  C2  O2  C1  C3  positiv
 MAW  chir_03  C3  O3  C2  C4  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
 MAW  plan-1  C5   0.020
 MAW  plan-1  C6   0.020
 MAW  plan-1  O6A  0.020
 MAW  plan-1  O6B  0.020

