# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:06:44 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@H](O)OC(=C[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
 49V  49V  '2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid'  L-saccharide  26  15  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_49V
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
 49V  C1   C  CH1   0   0.297   0.1982   0.7419  -1.3440
 49V  O5   O  O2    0  -0.488  -0.8930   1.0573  -0.4709
 49V  C5   C  C     0   0.224  -1.6473   0.0091  -0.0851
 49V  C6   C  C     0   0.508  -2.9579   0.3780   0.5179
 49V  O6   O  O     0  -0.430  -3.7472  -0.4328   0.9351
 49V  O9   O  OH1   0  -0.584  -3.1459   1.6844   0.5446
 49V  C4   C  C1    0  -0.368  -1.2776  -1.2669  -0.2018
 49V  C3   C  CH1   0   0.065   0.0492  -1.6564  -0.7911
 49V  O3   O  OH1   0  -0.655   0.6653  -2.6980  -0.0817
 49V  C2   C  CH1   0  -0.242   0.9821  -0.4430  -0.7883
 49V  N2   N  NH1   0  -0.611   1.4905  -0.1626   0.5276
 49V  C7   C  C     0   0.528   2.7880   0.0841   0.7921
 49V  O7   O  O     0  -0.502   3.6592   0.0894  -0.0656
 49V  C8   C  CH3   0  -0.781   3.1019   0.3602   2.2409
 49V  H1   H  HCH1  0   0.231  -0.2307   0.4679  -2.3191
 49V  H3   H  HOH1  0   0.491  -4.0043   1.8858   0.9471
 49V  H4   H  H     0   0.284  -1.9585  -2.0446   0.1186
 49V  H5   H  HCH1  0   0.256  -0.1087  -1.9436  -1.8398
 49V  H6   H  HOH1  0   0.461   0.1690  -3.5071  -0.2420
 49V  H7   H  HCH1  0   0.296   1.8278  -0.6388  -1.4476
 49V  H8   H  HNH1  0   0.404   0.8440  -0.1688   1.3007
 49V  H9   H  HCH3  0   0.249   2.2433   0.2666   2.9028
 49V  H10  H  HCH3  0   0.266   3.8784  -0.3243   2.5809
 49V  H11  H  HCH3  0   0.268   3.4982   1.3714   2.3352
 49V  O1   O  OH1   0  -0.637   1.0045   1.8430  -1.4177
 49V  H2   H  HOH1  0   0.472   0.6031   2.5000  -1.9970

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
 49V  O6  C6   double  1.206  0.020  1.206
 49V  C6  O9   single  1.320  0.020  1.320
 49V  C6  C5   single  1.489  0.020  1.489
 49V  O5  C5   single  1.348  0.020  1.348
 49V  O5  C1   single  1.433  0.020  1.433
 49V  C5  C4   double  1.334  0.020  1.334
 49V  C1  C2   single  1.526  0.020  1.526
 49V  C4  C3   single  1.503  0.020  1.503
 49V  C2  C3   single  1.531  0.020  1.531
 49V  C2  N2   single  1.438  0.020  1.438
 49V  C3  O3   single  1.403  0.020  1.403
 49V  N2  C7   single  1.347  0.020  1.347
 49V  O7  C7   double  1.223  0.020  1.223
 49V  C7  C8   single  1.508  0.020  1.508
 49V  C1  H1   single  0.970  0.020  1.090
 49V  O9  H3   single  0.850  0.020  0.980
 49V  C4  H4   single  0.930  0.020  1.080
 49V  C3  H5   single  0.970  0.020  1.090
 49V  O3  H6   single  0.850  0.020  0.980
 49V  C2  H7   single  0.970  0.020  1.090
 49V  N2  H8   single  0.860  0.020  1.020
 49V  C8  H9   single  0.970  0.020  1.090
 49V  C8  H10  single  0.970  0.020  1.090
 49V  C8  H11  single  0.970  0.020  1.090
 49V  C1  O1   single  1.367  0.020  1.367
 49V  O1  H2   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
 49V  O1   C1  H1   112.52  3.000
 49V  O1   C1  C2   110.01  3.000
 49V  H1   C1  C2   109.25  3.000
 49V  O1   C1  O5   107.75  3.000
 49V  H1   C1  O5   107.34  3.000
 49V  C2   C1  O5   109.90  3.000
 49V  C5   O5  C1   115.43  3.000
 49V  C4   C5  C6   121.09  3.000
 49V  C4   C5  O5   124.33  3.000
 49V  C6   C5  O5   114.57  3.000
 49V  O9   C6  O6   124.41  3.000
 49V  O9   C6  C5   112.25  3.000
 49V  O6   C6  C5   123.34  3.000
 49V  H3   O9  C6   109.89  3.000
 49V  H4   C4  C3   119.03  3.000
 49V  H4   C4  C5   119.16  3.000
 49V  C3   C4  C5   121.80  3.000
 49V  H5   C3  C2   107.25  3.000
 49V  H5   C3  O3   110.60  3.000
 49V  C2   C3  O3   108.67  3.000
 49V  H5   C3  C4   108.36  3.000
 49V  O3   C3  C4   112.45  3.000
 49V  C2   C3  C4   109.38  3.000
 49V  H6   O3  C3   108.27  3.000
 49V  H7   C2  N2   108.31  3.000
 49V  H7   C2  C3   109.23  3.000
 49V  N2   C2  C3   111.82  3.000
 49V  H7   C2  C1   108.53  3.000
 49V  N2   C2  C1   111.31  3.000
 49V  C3   C2  C1   107.57  3.000
 49V  H8   N2  C7   117.93  3.000
 49V  H8   N2  C2   118.29  3.000
 49V  C7   N2  C2   123.77  3.000
 49V  C8   C7  O7   121.66  3.000
 49V  C8   C7  N2   115.01  3.000
 49V  O7   C7  N2   123.33  3.000
 49V  H11  C8  H10  107.26  3.000
 49V  H11  C8  H9   108.29  3.000
 49V  H10  C8  H9   108.57  3.000
 49V  H11  C8  C7   109.18  3.000
 49V  H10  C8  C7   109.46  3.000
 49V  H9   C8  C7   113.86  3.000
 49V  H2   O1  C1   109.63  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
 49V  CONST_01  O7  C7  N2  C2     0.00   0.0  0
 49V  CONST_02  C8  C7  N2  C2   180.00   0.0  0
 49V  CONST_03  H3  O9  C6  C5   180.00   0.0  0
 49V  CONST_04  H8  N2  C7  O7   180.00   0.0  0
 49V  Var_01    C4  C5  O5  C1    15.87  30.0  1
 49V  Var_02    C3  C4  C5  O5    -0.04  30.0  1
 49V  Var_03    O6  C6  C5  O5  -178.85  30.0  2
 49V  Var_04    H9  C8  C7  N2     3.43  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
 49V  chir_01  C1  O5  C2  O1  positiv
 49V  chir_02  C3  O3  C4  C2  negativ
 49V  chir_03  C2  N2  C3  C1  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
 49V  plan-1  C2  0.020
 49V  plan-1  N2  0.020
 49V  plan-1  C7  0.020
 49V  plan-1  O7  0.020
 49V  plan-1  C8  0.020
 49V  plan-1  H8  0.020
 49V  plan-2  C5  0.020
 49V  plan-2  C6  0.020
 49V  plan-2  O6  0.020
 49V  plan-2  O9  0.020
 49V  plan-2  H3  0.020

