# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:45:37 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)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
 MUB  MUB  2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose  D-saccharide  38  20  .  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_MUB
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
 MUB  C1    C  CH1    0   0.287   1.4583   2.3879   1.7428
 MUB  C2    C  CH1    0  -0.193   1.2519   1.4010   0.5898
 MUB  C3    C  CH1    0   0.010   0.0457   0.5024   0.8808
 MUB  C4    C  CH1    0   0.028  -1.1986   1.3241   1.2534
 MUB  C5    C  CH1    0  -0.053  -0.8869   2.4088   2.2829
 MUB  C6    C  CH2    0  -0.194  -0.8363   1.9081   3.7327
 MUB  C7    C  C      0   0.511   1.9954   2.0877  -1.6638
 MUB  C8    C  CH3    0  -0.779   1.5752   2.8231  -2.9119
 MUB  C9    C  CH1    0  -0.075  -0.1530  -1.6347   1.8951
 MUB  C10   C  C      0   0.388   0.5159  -2.5276   0.8227
 MUB  C11   C  CH3    0  -0.683  -0.0020  -2.2462   3.2786
 MUB  O1    O  OH1    0  -0.652   2.4805   3.2822   1.5063
 MUB  O3    O  O2     0  -0.501   0.4030  -0.3362   1.9466
 MUB  O4    O  OH1    0  -0.674  -1.7228   1.9802   0.1097
 MUB  O5    O  O2     0  -0.505   0.2796   3.1399   1.9501
 MUB  O6    O  OH1    0  -0.660  -2.0709   1.3724   4.1472
 MUB  O7    O  O      0  -0.496   3.0737   1.5178  -1.5867
 MUB  O11   O  OC    -1  -0.619  -0.0476  -3.6249   0.6358
 MUB  O10   O  O      0  -0.590   1.5409  -2.0994   0.2647
 MUB  N2    N  NH1    0  -0.649   1.0947   2.1147  -0.6583
 MUB  H1    H  HCH1   0   0.221   1.7382   1.8382   2.6490
 MUB  H2    H  HCH1   0   0.280   2.1270   0.7568   0.5015
 MUB  HN2   H  HNH1   0   0.399   0.2031   2.5565  -0.8236
 MUB  H81   H  HCH3   0   0.266   2.3385   3.5536  -3.1783
 MUB  H82   H  HCH3   0   0.268   1.5021   2.1151  -3.7378
 MUB  H83   H  HCH3   0   0.248   0.6219   3.3397  -2.8164
 MUB  H3    H  HCH1   0   0.244  -0.1666  -0.0778  -0.0271
 MUB  H9    H  HCH1   0   0.201  -1.2271  -1.5742   1.6654
 MUB  H111  H  HCH3   0   0.222   1.0496  -2.3346   3.5595
 MUB  H112  H  HCH3   0   0.229  -0.4413  -3.2416   3.2969
 MUB  H113  H  HCH3   0   0.229  -0.5070  -1.6387   4.0311
 MUB  H4A   H  HCH1   0   0.239  -1.9525   0.6543   1.6860
 MUB  H5    H  HCH1   0   0.251  -1.6987   3.1438   2.2305
 MUB  H61   H  HCH2   0   0.215  -0.5250   2.7494   4.3650
 MUB  H62   H  HCH2   0   0.231  -0.1013   1.1154   3.8593
 MUB  HO6   H  HOH1   0   0.449  -2.7219   2.0810   4.1548
 MUB  H4    H  HOH1   0   0.457  -2.0029   1.3083  -0.5212
 MUB  HO1   H  HOH1   0   0.449   2.3502   3.6788   0.6351

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
 MUB  C1   C2    single  1.532  0.020  1.532
 MUB  C2   C3    single  1.532  0.020  1.532
 MUB  C3   C4    single  1.537  0.020  1.537
 MUB  C4   C5    single  1.528  0.020  1.528
 MUB  C5   C6    single  1.535  0.020  1.535
 MUB  C7   C8    single  1.508  0.020  1.508
 MUB  C9   C10   single  1.547  0.020  1.547
 MUB  C9   C11   single  1.520  0.020  1.520
 MUB  C1   O1    single  1.379  0.020  1.379
 MUB  C3   O3    single  1.402  0.020  1.402
 MUB  C9   O3    single  1.413  0.020  1.413
 MUB  C4   O4    single  1.419  0.020  1.419
 MUB  C1   O5    single  1.413  0.020  1.413
 MUB  C5   O5    single  1.416  0.020  1.416
 MUB  C6   O6    single  1.408  0.020  1.408
 MUB  C7   O7    double  1.222  0.020  1.222
 MUB  C10  O11   deloc   1.248  0.020  1.248
 MUB  C10  O10   deloc   1.243  0.020  1.243
 MUB  C2   N2    single  1.446  0.020  1.446
 MUB  C7   N2    single  1.350  0.020  1.350
 MUB  C1   H1    single  0.970  0.020  1.090
 MUB  C2   H2    single  0.970  0.020  1.090
 MUB  N2   HN2   single  0.860  0.020  1.020
 MUB  C8   H81   single  0.970  0.020  1.090
 MUB  C8   H82   single  0.970  0.020  1.090
 MUB  C8   H83   single  0.970  0.020  1.090
 MUB  C3   H3    single  0.970  0.020  1.090
 MUB  C9   H9    single  0.970  0.020  1.090
 MUB  C11  H111  single  0.970  0.020  1.090
 MUB  C11  H112  single  0.970  0.020  1.090
 MUB  C11  H113  single  0.970  0.020  1.090
 MUB  C4   H4A   single  0.970  0.020  1.090
 MUB  C5   H5    single  0.970  0.020  1.090
 MUB  C6   H61   single  0.970  0.020  1.090
 MUB  C6   H62   single  0.970  0.020  1.090
 MUB  O6   HO6   single  0.850  0.020  0.980
 MUB  O4   H4    single  0.850  0.020  0.980
 MUB  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
 MUB  H1    C1   O5    111.01  3.000
 MUB  H1    C1   O1    106.13  3.000
 MUB  O5    C1   O1    107.36  3.000
 MUB  H1    C1   C2    109.49  3.000
 MUB  O5    C1   C2    109.93  3.000
 MUB  O1    C1   C2    112.87  3.000
 MUB  H2    C2   N2    108.00  3.000
 MUB  H2    C2   C3    107.51  3.000
 MUB  N2    C2   C3    111.58  3.000
 MUB  H2    C2   C1    109.48  3.000
 MUB  N2    C2   C1    110.26  3.000
 MUB  C3    C2   C1    109.94  3.000
 MUB  H3    C3   O3    111.19  3.000
 MUB  H3    C3   C4    109.05  3.000
 MUB  O3    C3   C4    109.98  3.000
 MUB  H3    C3   C2    107.76  3.000
 MUB  O3    C3   C2    107.13  3.000
 MUB  C4    C3   C2    111.71  3.000
 MUB  H4A   C4   O4    110.25  3.000
 MUB  H4A   C4   C5    107.93  3.000
 MUB  O4    C4   C5    106.87  3.000
 MUB  H4A   C4   C3    108.99  3.000
 MUB  O4    C4   C3    110.54  3.000
 MUB  C5    C4   C3    112.20  3.000
 MUB  H5    C5   O5    104.63  3.000
 MUB  H5    C5   C6    106.76  3.000
 MUB  O5    C5   C6    111.30  3.000
 MUB  H5    C5   C4    107.03  3.000
 MUB  O5    C5   C4    112.10  3.000
 MUB  C6    C5   C4    114.31  3.000
 MUB  H62   C6   H61   107.44  3.000
 MUB  H62   C6   O6    106.30  3.000
 MUB  H61   C6   O6    111.76  3.000
 MUB  H62   C6   C5    111.70  3.000
 MUB  H61   C6   C5    107.67  3.000
 MUB  O6    C6   C5    111.92  3.000
 MUB  N2    C7   O7    123.43  3.000
 MUB  N2    C7   C8    114.87  3.000
 MUB  O7    C7   C8    121.69  3.000
 MUB  H83   C8   H82   108.42  3.000
 MUB  H83   C8   H81   108.47  3.000
 MUB  H82   C8   H81   107.29  3.000
 MUB  H83   C8   C7    113.75  3.000
 MUB  H82   C8   C7    109.20  3.000
 MUB  H81   C8   C7    109.51  3.000
 MUB  H9    C9   O3    109.95  3.000
 MUB  H9    C9   C11   108.01  3.000
 MUB  O3    C9   C11   107.30  3.000
 MUB  H9    C9   C10   108.00  3.000
 MUB  O3    C9   C10   112.66  3.000
 MUB  C11   C9   C10   110.84  3.000
 MUB  O10   C10  O11   127.45  3.000
 MUB  O10   C10  C9    117.95  3.000
 MUB  O11   C10  C9    114.58  3.000
 MUB  H113  C11  H112  108.11  3.000
 MUB  H113  C11  H111  108.26  3.000
 MUB  H112  C11  H111  108.08  3.000
 MUB  H113  C11  C9    110.97  3.000
 MUB  H112  C11  C9    110.07  3.000
 MUB  H111  C11  C9    111.24  3.000
 MUB  HO1   O1   C1    108.73  3.000
 MUB  C9    O3   C3    114.93  3.000
 MUB  H4    O4   C4    108.23  3.000
 MUB  C5    O5   C1    116.53  3.000
 MUB  HO6   O6   C6    108.38  3.000
 MUB  HN2   N2   C7    118.45  3.000
 MUB  HN2   N2   C2    116.98  3.000
 MUB  C7    N2   C2    124.07  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
 MUB  CONST_01  C8   C7  N2  C2  180.00   0.0  0
 MUB  CONST_02  O7   C7  N2  C2    0.00   0.0  0
 MUB  CONST_03  HN2  N2  C7  C8    0.00   0.0  0
 MUB  Var_01    H81  C8  C7  O7  -54.52  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
 MUB  chir_01  C1  C2  O1   O5   negativ
 MUB  chir_02  C2  N2  C3   C1   positiv
 MUB  chir_03  C3  O3  C4   C2   negativ
 MUB  chir_04  C4  O4  C3   C5   negativ
 MUB  chir_05  C5  O5  C4   C6   negativ
 MUB  chir_06  C9  O3  C11  C10  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
 MUB  plan-1  C2   0.020
 MUB  plan-1  C7   0.020
 MUB  plan-1  C8   0.020
 MUB  plan-1  O7   0.020
 MUB  plan-1  N2   0.020
 MUB  plan-1  HN2  0.020
 MUB  plan-2  C9   0.020
 MUB  plan-2  C10  0.020
 MUB  plan-2  O11  0.020
 MUB  plan-2  O10  0.020

