# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:50:27 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](O)[C@H](NC(C)=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
 49T  49T  2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose  D-saccharide  29  14  .  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_49T
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
 49T  C1   C  CH1   0   0.272  -0.2300   1.5042  -0.0512
 49T  C2   C  CH1   0  -0.150   0.4466   0.1441   0.1322
 49T  N2   N  NH1   0  -0.623   1.8058   0.1979  -0.3350
 49T  C7   C  C     0   0.529   2.8692  -0.2344   0.3714
 49T  O7   O  O     0  -0.502   2.7922  -0.6344   1.5231
 49T  C8   C  CH3   0  -0.734   4.1843  -0.1890  -0.3641
 49T  O5   O  O2    0  -0.487  -1.5679   1.4641   0.3422
 49T  C5   C  CH1   0   0.030  -2.3671   0.4877  -0.3058
 49T  C6   C  CH3   0  -0.688  -3.7842   0.6614   0.2007
 49T  C4   C  CH1   0  -0.015  -1.8034  -0.9166  -0.0740
 49T  O4   O  OH1   0  -0.631  -1.8096  -1.3042   1.2730
 49T  C3   C  CH1   0   0.064  -0.3565  -0.9519  -0.5682
 49T  O3   O  OH1   0  -0.622   0.2907  -2.1679  -0.3232
 49T  O1   O  OH1   0  -0.652  -0.0791   1.8783  -1.3888
 49T  H1   H  HCH1  0   0.229   0.2433   2.2343   0.6144
 49T  H2   H  HCH1  0   0.291   0.4720  -0.0727   1.2006
 49T  H3   H  HNH1  0   0.374   1.9533   0.4985  -1.2840
 49T  H4   H  HCH3  0   0.250   4.9399   0.2785   0.2638
 49T  H5   H  HCH3  0   0.261   4.5153  -1.2072  -0.5671
 49T  H6   H  HCH3  0   0.227   4.1458   0.3439  -1.3118
 49T  H7   H  HCH1  0   0.216  -2.3773   0.6567  -1.3907
 49T  H8   H  HCH3  0   0.248  -4.1654   1.6473  -0.0625
 49T  H9   H  HCH3  0   0.218  -4.4450  -0.0774  -0.2539
 49T  H10  H  HCH3  0   0.219  -3.8562   0.5715   1.2859
 49T  H11  H  HCH1  0   0.191  -2.4014  -1.6092  -0.6930
 49T  H12  H  HOH1  0   0.429  -2.7140  -1.3073   1.5944
 49T  H13  H  HCH1  0   0.196  -0.3868  -0.7318  -1.6478
 49T  H14  H  HOH1  0   0.422  -0.1923  -2.8731  -0.7609
 49T  H15  H  HOH1  0   0.440  -0.2929   2.8116  -1.4726

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
 49T  C6  C5   single  1.515  0.020  1.515
 49T  C5  O5   single  1.418  0.020  1.418
 49T  C5  C4   single  1.531  0.020  1.531
 49T  O5  C1   single  1.395  0.020  1.395
 49T  C1  C2   single  1.530  0.020  1.530
 49T  C4  C3   single  1.529  0.020  1.529
 49T  C4  O4   single  1.402  0.020  1.402
 49T  C3  C2   single  1.529  0.020  1.529
 49T  C3  O3   single  1.399  0.020  1.399
 49T  C2  N2   single  1.438  0.020  1.438
 49T  N2  C7   single  1.348  0.020  1.348
 49T  C7  C8   single  1.508  0.020  1.508
 49T  C7  O7   double  1.222  0.020  1.222
 49T  C1  O1   single  1.397  0.020  1.397
 49T  C1  H1   single  0.970  0.020  1.090
 49T  C2  H2   single  0.970  0.020  1.090
 49T  N2  H3   single  0.860  0.020  1.020
 49T  C8  H4   single  0.970  0.020  1.090
 49T  C8  H5   single  0.970  0.020  1.090
 49T  C8  H6   single  0.970  0.020  1.090
 49T  C5  H7   single  0.970  0.020  1.090
 49T  C6  H8   single  0.970  0.020  1.090
 49T  C6  H9   single  0.970  0.020  1.090
 49T  C6  H10  single  0.970  0.020  1.090
 49T  C4  H11  single  0.970  0.020  1.090
 49T  O4  H12  single  0.850  0.020  0.980
 49T  C3  H13  single  0.970  0.020  1.090
 49T  O3  H14  single  0.850  0.020  0.980
 49T  O1  H15  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
 49T  H1   C1  O1  110.89  3.000
 49T  H1   C1  O5  105.20  3.000
 49T  O1   C1  O5  112.41  3.000
 49T  H1   C1  C2  109.18  3.000
 49T  O1   C1  C2  107.76  3.000
 49T  O5   C1  C2  111.39  3.000
 49T  H2   C2  C3  108.58  3.000
 49T  H2   C2  N2  107.68  3.000
 49T  C3   C2  N2  111.99  3.000
 49T  H2   C2  C1  107.73  3.000
 49T  N2   C2  C1  110.22  3.000
 49T  C3   C2  C1  110.49  3.000
 49T  H3   N2  C7  118.32  3.000
 49T  H3   N2  C2  117.13  3.000
 49T  C7   N2  C2  124.29  3.000
 49T  C8   C7  O7  121.66  3.000
 49T  O7   C7  N2  123.33  3.000
 49T  C8   C7  N2  115.01  3.000
 49T  H6   C8  H5  107.83  3.000
 49T  H6   C8  H4  108.47  3.000
 49T  H5   C8  H4  107.34  3.000
 49T  H6   C8  C7  114.14  3.000
 49T  H5   C8  C7  109.13  3.000
 49T  H4   C8  C7  109.71  3.000
 49T  C5   O5  C1  115.55  3.000
 49T  H7   C5  C4  107.11  3.000
 49T  H7   C5  C6  107.70  3.000
 49T  C4   C5  C6  113.52  3.000
 49T  H7   C5  O5  110.52  3.000
 49T  C4   C5  O5  110.78  3.000
 49T  C6   C5  O5  107.18  3.000
 49T  H10  C6  H9  108.59  3.000
 49T  H10  C6  H8  106.96  3.000
 49T  H9   C6  H8  107.48  3.000
 49T  H10  C6  C5  112.63  3.000
 49T  H9   C6  C5  110.48  3.000
 49T  H8   C6  C5  110.51  3.000
 49T  H11  C4  C3  108.45  3.000
 49T  H11  C4  O4  111.27  3.000
 49T  C3   C4  O4  107.96  3.000
 49T  H11  C4  C5  106.91  3.000
 49T  O4   C4  C5  113.43  3.000
 49T  C3   C4  C5  108.70  3.000
 49T  H12  O4  C4  109.08  3.000
 49T  H13  C3  O3  110.97  3.000
 49T  H13  C3  C4  106.61  3.000
 49T  O3   C3  C4  113.65  3.000
 49T  H13  C3  C2  108.66  3.000
 49T  O3   C3  C2  107.45  3.000
 49T  C4   C3  C2  109.41  3.000
 49T  H14  O3  C3  109.01  3.000
 49T  H15  O1  C1  108.63  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
 49T  CONST_01  C8  C7  N2  C2  180.00   0.0  0
 49T  CONST_02  O7  C7  N2  C2    0.00   0.0  0
 49T  CONST_03  H3  N2  C7  O7  180.00   0.0  0
 49T  Var_01    H4  C8  C7  N2  131.92  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
 49T  chir_01  C1  O5  C2  O1  negativ
 49T  chir_02  C2  N2  C3  C1  positiv
 49T  chir_03  C5  O5  C4  C6  negativ
 49T  chir_04  C4  O4  C5  C3  negativ
 49T  chir_05  C3  O3  C4  C2  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
 49T  plan-1  C2  0.020
 49T  plan-1  N2  0.020
 49T  plan-1  C7  0.020
 49T  plan-1  O7  0.020
 49T  plan-1  C8  0.020
 49T  plan-1  H3  0.020

