# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 18:17:08 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[C@H](NC(=O)OCc2ccccc2)[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
 4UZ  4UZ  2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose  D-saccharide  41  22  .  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_4UZ
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
 4UZ  C01  C  CH1   0   0.037  -2.1306  -1.2382  -0.1451
 4UZ  C02  C  CH1   0  -0.160  -1.4280   0.0309   0.3233
 4UZ  C03  C  CH1   0   0.308  -2.0974   1.2496  -0.3168
 4UZ  O04  O  O2    0  -0.496  -3.4670   1.2577   0.0049
 4UZ  C05  C  CH1   0  -0.020  -4.1770   0.1565  -0.5220
 4UZ  C06  C  CH1   0  -0.003  -3.6341  -1.1369   0.0959
 4UZ  N07  N  NH1   0  -0.659  -0.0256  -0.0209   0.0114
 4UZ  O08  O  OH1   0  -0.673  -4.2218  -2.2813  -0.4823
 4UZ  O09  O  OH1   0  -0.662  -1.5642  -2.3270   0.5333
 4UZ  C10  C  CH2   0  -0.160  -5.6451   0.3573  -0.2174
 4UZ  O11  O  OH1   0  -0.649  -1.5200   2.3890   0.1937
 4UZ  O12  O  OH1   0  -0.669  -6.1042   1.4982  -0.9006
 4UZ  C13  C  C     0   0.759   0.9394   0.2640   0.9038
 4UZ  O14  O  O2    0  -0.483   2.1478   0.1469   0.3407
 4UZ  O15  O  O     0  -0.520   0.7633   0.5739   2.0642
 4UZ  C16  C  CH2   0  -0.238   3.2809   0.3875   1.1832
 4UZ  C17  C  CR6   0   0.076   4.5025   0.1116   0.3607
 4UZ  C18  C  CR16  0  -0.292   5.0806  -1.1543   0.3667
 4UZ  C19  C  CR16  0  -0.242   6.1978  -1.4244  -0.4118
 4UZ  C20  C  CR16  0  -0.261   6.7461  -0.4269  -1.2075
 4UZ  C21  C  CR16  0  -0.243   6.1746   0.8393  -1.2204
 4UZ  C22  C  CR16  0  -0.288   5.0585   1.1057  -0.4395
 4UZ  H1   H  HCH1  0   0.210  -1.9792  -1.3366  -1.2346
 4UZ  H2   H  HCH1  0   0.273  -1.5355   0.1167   1.4079
 4UZ  H3   H  HCH1  0   0.187  -1.9832   1.1928  -1.4138
 4UZ  H4   H  HCH1  0   0.221  -4.0437   0.1033  -1.6156
 4UZ  H5   H  HCH1  0   0.228  -3.8076  -1.1081   1.1813
 4UZ  H6   H  HNH1  0   0.400   0.2462  -0.2690  -0.9280
 4UZ  H7   H  HOH1  0   0.464  -4.9870  -2.5424   0.0373
 4UZ  H8   H  HOH1  0   0.451  -2.0146  -3.1253   0.2373
 4UZ  H9   H  HCH2  0   0.204  -6.1880  -0.5430  -0.5282
 4UZ  H10  H  HCH2  0   0.200  -5.7732   0.4526   0.8699
 4UZ  H11  H  HOH1  0   0.466  -1.6931   3.1277  -0.3993
 4UZ  H12  H  HOH1  0   0.457  -7.0437   1.5940  -0.7205
 4UZ  H13  H  HCH2  0   0.247   3.2727   1.4209   1.5363
 4UZ  H14  H  HCH2  0   0.247   3.2503  -0.2710   2.0538
 4UZ  H15  H  HCR6  0   0.255   4.6571  -1.9330   0.9902
 4UZ  H16  H  HCR6  0   0.258   6.6403  -2.4119  -0.3962
 4UZ  H17  H  HCR6  0   0.259   7.6199  -0.6334  -1.8119
 4UZ  H18  H  HCR6  0   0.258   6.6002   1.6198  -1.8376
 4UZ  H19  H  HCR6  0   0.255   4.6213   2.0971  -0.4471

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
 4UZ  O12  C10  single    1.407  0.020  1.407
 4UZ  C10  C05  single    1.513  0.020  1.513
 4UZ  O04  C05  single    1.412  0.020  1.412
 4UZ  O04  C03  single    1.407  0.020  1.407
 4UZ  C05  C06  single    1.533  0.020  1.533
 4UZ  C06  O08  single    1.410  0.020  1.410
 4UZ  C06  C01  single    1.526  0.020  1.526
 4UZ  O11  C03  single    1.376  0.020  1.376
 4UZ  C03  C02  single    1.531  0.020  1.531
 4UZ  O15  C13  double    1.214  0.020  1.214
 4UZ  C02  C01  single    1.524  0.020  1.524
 4UZ  C02  N07  single    1.438  0.020  1.438
 4UZ  C01  O09  single    1.402  0.020  1.402
 4UZ  C19  C20  aromatic  1.389  0.020  1.389
 4UZ  C19  C18  aromatic  1.388  0.020  1.388
 4UZ  C20  C21  aromatic  1.389  0.020  1.389
 4UZ  C13  N07  single    1.345  0.020  1.345
 4UZ  C13  O14  single    1.338  0.020  1.338
 4UZ  C18  C17  aromatic  1.392  0.020  1.392
 4UZ  C21  C22  aromatic  1.388  0.020  1.388
 4UZ  C17  C22  aromatic  1.392  0.020  1.392
 4UZ  C17  C16  single    1.498  0.020  1.498
 4UZ  C16  O14  single    1.432  0.020  1.432
 4UZ  C01  H1   single    0.970  0.020  1.090
 4UZ  C02  H2   single    0.970  0.020  1.090
 4UZ  C03  H3   single    0.970  0.020  1.090
 4UZ  C05  H4   single    0.970  0.020  1.090
 4UZ  C06  H5   single    0.970  0.020  1.090
 4UZ  N07  H6   single    0.860  0.020  1.020
 4UZ  O08  H7   single    0.850  0.020  0.980
 4UZ  O09  H8   single    0.850  0.020  0.980
 4UZ  C10  H9   single    0.970  0.020  1.090
 4UZ  C10  H10  single    0.970  0.020  1.090
 4UZ  O11  H11  single    0.850  0.020  0.980
 4UZ  O12  H12  single    0.850  0.020  0.980
 4UZ  C16  H13  single    0.970  0.020  1.090
 4UZ  C16  H14  single    0.970  0.020  1.090
 4UZ  C18  H15  single    0.930  0.020  1.080
 4UZ  C19  H16  single    0.930  0.020  1.080
 4UZ  C20  H17  single    0.930  0.020  1.080
 4UZ  C21  H18  single    0.930  0.020  1.080
 4UZ  C22  H19  single    0.930  0.020  1.080

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
 4UZ  H1   C01  O09  110.65  3.000
 4UZ  H1   C01  C06  107.27  3.000
 4UZ  O09  C01  C06  111.91  3.000
 4UZ  H1   C01  C02  108.31  3.000
 4UZ  O09  C01  C02  108.15  3.000
 4UZ  C06  C01  C02  110.51  3.000
 4UZ  H2   C02  N07  108.30  3.000
 4UZ  H2   C02  C03  108.02  3.000
 4UZ  N07  C02  C03  111.38  3.000
 4UZ  H2   C02  C01  108.95  3.000
 4UZ  N07  C02  C01  110.67  3.000
 4UZ  C03  C02  C01  109.44  3.000
 4UZ  H3   C03  O11  111.58  3.000
 4UZ  H3   C03  O04  109.15  3.000
 4UZ  O11  C03  O04  108.60  3.000
 4UZ  H3   C03  C02  109.22  3.000
 4UZ  O11  C03  C02  108.71  3.000
 4UZ  O04  C03  C02  109.55  3.000
 4UZ  C05  O04  C03  113.55  3.000
 4UZ  H4   C05  C10  108.86  3.000
 4UZ  H4   C05  C06  108.44  3.000
 4UZ  C10  C05  C06  112.00  3.000
 4UZ  H4   C05  O04  110.29  3.000
 4UZ  C06  C05  O04  109.24  3.000
 4UZ  C10  C05  O04  108.01  3.000
 4UZ  H5   C06  O08  111.11  3.000
 4UZ  H5   C06  C05  108.66  3.000
 4UZ  O08  C06  C05  111.83  3.000
 4UZ  H5   C06  C01  108.25  3.000
 4UZ  O08  C06  C01  106.98  3.000
 4UZ  C05  C06  C01  109.96  3.000
 4UZ  H6   N07  C13  118.46  3.000
 4UZ  H6   N07  C02  118.28  3.000
 4UZ  C13  N07  C02  123.26  3.000
 4UZ  H7   O08  C06  109.31  3.000
 4UZ  H8   O09  C01  107.81  3.000
 4UZ  H10  C10  H9   107.10  3.000
 4UZ  H10  C10  O12  111.85  3.000
 4UZ  H9   C10  O12  111.51  3.000
 4UZ  H10  C10  C05  108.90  3.000
 4UZ  H9   C10  C05  108.33  3.000
 4UZ  O12  C10  C05  109.06  3.000
 4UZ  H11  O11  C03  109.36  3.000
 4UZ  H12  O12  C10  107.98  3.000
 4UZ  O15  C13  O14  123.75  3.000
 4UZ  O14  C13  N07  110.50  3.000
 4UZ  O15  C13  N07  125.75  3.000
 4UZ  C16  O14  C13  116.88  3.000
 4UZ  H14  C16  H13  108.21  3.000
 4UZ  H14  C16  C17  110.45  3.000
 4UZ  H13  C16  C17  110.97  3.000
 4UZ  H14  C16  O14  110.21  3.000
 4UZ  H13  C16  O14  110.07  3.000
 4UZ  C17  C16  O14  106.93  3.000
 4UZ  C22  C17  C18  119.09  3.000
 4UZ  C22  C17  C16  120.64  3.000
 4UZ  C18  C17  C16  120.25  3.000
 4UZ  H15  C18  C19  119.83  3.000
 4UZ  H15  C18  C17  119.59  3.000
 4UZ  C19  C18  C17  120.58  3.000
 4UZ  H16  C19  C20  120.15  3.000
 4UZ  H16  C19  C18  119.89  3.000
 4UZ  C20  C19  C18  119.96  3.000
 4UZ  H17  C20  C21  120.05  3.000
 4UZ  H17  C20  C19  120.11  3.000
 4UZ  C21  C20  C19  119.84  3.000
 4UZ  H18  C21  C22  119.91  3.000
 4UZ  H18  C21  C20  120.05  3.000
 4UZ  C22  C21  C20  120.03  3.000
 4UZ  H19  C22  C21  119.74  3.000
 4UZ  H19  C22  C17  119.76  3.000
 4UZ  C21  C22  C17  120.50  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
 4UZ  CONST_01  C20  C19  C18  C17    0.00   0.0  0
 4UZ  CONST_02  C20  C21  C22  C17    0.00   0.0  0
 4UZ  CONST_03  C21  C20  C19  C18    0.00   0.0  0
 4UZ  CONST_04  C21  C22  C17  C18    0.00   0.0  0
 4UZ  CONST_05  C22  C21  C20  C19    0.00   0.0  0
 4UZ  CONST_06  C22  C17  C18  C19    0.00   0.0  0
 4UZ  CONST_07  C19  C18  C17  C16  180.00   0.0  0
 4UZ  CONST_08  C21  C22  C17  C16  180.00   0.0  0
 4UZ  CONST_09  H16  C19  C18  C17  180.00   0.0  0
 4UZ  CONST_10  H18  C21  C22  C17  180.00   0.0  0
 4UZ  CONST_11  H17  C20  C19  C18  180.00   0.0  0
 4UZ  CONST_12  H19  C22  C17  C18  180.00   0.0  0
 4UZ  CONST_13  H15  C18  C19  C20  180.00   0.0  0
 4UZ  Var_01    C18  C17  C16  O14  -92.19  30.0  3
 4UZ  Var_02    O15  C13  N07  C02    1.19  30.0  1
 4UZ  Var_03    C17  C16  O14  C13  176.40  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
 4UZ  chir_01  C01  C06  C02  O09  negativ
 4UZ  chir_02  C02  N07  C01  C03  positiv
 4UZ  chir_03  C03  O04  O11  C02  negativ
 4UZ  chir_04  C05  O04  C06  C10  negativ
 4UZ  chir_05  C06  O08  C05  C01  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
 4UZ  plan-1  C16  0.020
 4UZ  plan-1  C17  0.020
 4UZ  plan-1  C18  0.020
 4UZ  plan-1  C19  0.020
 4UZ  plan-1  C20  0.020
 4UZ  plan-1  C21  0.020
 4UZ  plan-1  C22  0.020
 4UZ  plan-1  H15  0.020
 4UZ  plan-1  H16  0.020
 4UZ  plan-1  H17  0.020
 4UZ  plan-1  H18  0.020
 4UZ  plan-1  H19  0.020
 4UZ  plan-2  N07  0.020
 4UZ  plan-2  C13  0.020
 4UZ  plan-2  O14  0.020
 4UZ  plan-2  O15  0.020

