# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:14:52 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-(trifluoroacetyl)-beta-D-glucopyranosylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](NC(=O)C(F)(F)F)[C@H](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
 NTF  NTF  N-(trifluoroacetyl)-beta-D-glucopyranosylamine  D-saccharide  30  18  .  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_NTF
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
 NTF  C1   C  CH1   0   0.207   0.2490  -0.2500   0.2371
 NTF  N1   N  NH1   0  -0.695  -1.1037  -0.2680  -0.2350
 NTF  C2   C  CH1   0  -0.034   0.9804  -1.5223  -0.1973
 NTF  O2   O  OH1   0  -0.661   0.4289  -2.6595   0.4142
 NTF  C3   C  CH1   0  -0.006   2.4388  -1.4211   0.2298
 NTF  O3   O  OH1   0  -0.670   3.2069  -2.4855  -0.2752
 NTF  C4   C  CH1   0   0.035   3.0609  -0.1245  -0.2773
 NTF  O4   O  OH1   0  -0.671   4.3543   0.0565   0.2413
 NTF  C5   C  CH1   0  -0.018   2.2025   1.0629   0.1607
 NTF  O5   O  O2    0  -0.484   0.8766   0.8848  -0.2987
 NTF  C6   C  CH2   0  -0.156   2.7115   2.3726  -0.4026
 NTF  O6   O  OH1   0  -0.669   1.9279   3.4203   0.1151
 NTF  C7   C  C     0   0.384  -2.1339   0.2091   0.4804
 NTF  O7   O  O     0  -0.432  -2.0865   0.6492   1.6047
 NTF  C8   C  CT    0   0.950  -3.4845   0.1343  -0.2587
 NTF  F1   F  F     0  -0.286  -4.4530   0.6390   0.4872
 NTF  F2   F  F     0  -0.304  -3.4380   0.8179  -1.4056
 NTF  F3   F  F     0  -0.303  -3.7967  -1.1298  -0.5539
 NTF  H1   H  HCH1  0   0.245   0.2321  -0.2042   1.3331
 NTF  HN1  H  HNH1  0   0.424  -1.2469  -0.5378  -1.1991
 NTF  H2   H  HCH1  0   0.236   0.9391  -1.5930  -1.2949
 NTF  HO2  H  HOH1  0   0.459  -0.3588  -2.9286  -0.0676
 NTF  H3   H  HCH1  0   0.221   2.4725  -1.4028   1.3310
 NTF  HO3  H  HOH1  0   0.458   2.9639  -3.2897   0.1940
 NTF  H4   H  HCH1  0   0.215   3.0740  -0.1526  -1.3787
 NTF  HO4  H  HOH1  0   0.456   4.9008  -0.6807  -0.0502
 NTF  H5   H  HCH1  0   0.228   2.2141   1.1185   1.2616
 NTF  H61  H  HCH2  0   0.198   2.6659   2.3304  -1.4998
 NTF  H62  H  HCH2  0   0.215   3.7660   2.4788  -0.1280
 NTF  HO6  H  HOH1  0   0.457   2.2940   4.2503  -0.2026

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
 NTF  C1  N1   single  1.433  0.020  1.433
 NTF  C1  C2   single  1.530  0.020  1.530
 NTF  C1  O5   single  1.403  0.020  1.403
 NTF  C1  H1   single  0.970  0.020  1.090
 NTF  N1  C7   single  1.342  0.020  1.342
 NTF  N1  HN1  single  0.860  0.020  1.020
 NTF  C2  O2   single  1.404  0.020  1.404
 NTF  C2  C3   single  1.523  0.020  1.523
 NTF  C2  H2   single  0.970  0.020  1.090
 NTF  O2  HO2  single  0.850  0.020  0.980
 NTF  C3  O3   single  1.406  0.020  1.406
 NTF  C3  C4   single  1.525  0.020  1.525
 NTF  C3  H3   single  0.970  0.020  1.090
 NTF  O3  HO3  single  0.850  0.020  0.980
 NTF  C4  O4   single  1.405  0.020  1.405
 NTF  C4  C5   single  1.529  0.020  1.529
 NTF  C4  H4   single  0.970  0.020  1.090
 NTF  O4  HO4  single  0.850  0.020  0.980
 NTF  C5  O5   single  1.414  0.020  1.414
 NTF  C5  C6   single  1.514  0.020  1.514
 NTF  C5  H5   single  0.970  0.020  1.090
 NTF  C6  O6   single  1.407  0.020  1.407
 NTF  C6  H61  single  0.970  0.020  1.090
 NTF  C6  H62  single  0.970  0.020  1.090
 NTF  O6  HO6  single  0.850  0.020  0.980
 NTF  C7  O7   double  1.208  0.020  1.208
 NTF  C7  C8   single  1.541  0.020  1.541
 NTF  C8  F1   single  1.322  0.020  1.322
 NTF  C8  F2   single  1.336  0.020  1.336
 NTF  C8  F3   single  1.335  0.020  1.335

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
 NTF  H1   C1  O5   110.77  3.000
 NTF  H1   C1  C2   109.00  3.000
 NTF  O5   C1  C2   110.50  3.000
 NTF  H1   C1  N1   108.37  3.000
 NTF  O5   C1  N1   107.85  3.000
 NTF  C2   C1  N1   110.32  3.000
 NTF  HN1  N1  C7   119.63  3.000
 NTF  HN1  N1  C1   116.82  3.000
 NTF  C7   N1  C1   123.00  3.000
 NTF  H2   C2  C3   108.66  3.000
 NTF  H2   C2  O2   111.56  3.000
 NTF  C3   C2  O2   107.93  3.000
 NTF  H2   C2  C1   108.57  3.000
 NTF  C3   C2  C1   108.83  3.000
 NTF  O2   C2  C1   111.22  3.000
 NTF  HO2  O2  C2   109.28  3.000
 NTF  H3   C3  C4   107.80  3.000
 NTF  H3   C3  O3   110.78  3.000
 NTF  C4   C3  O3   107.53  3.000
 NTF  H3   C3  C2   108.10  3.000
 NTF  C4   C3  C2   110.73  3.000
 NTF  O3   C3  C2   111.84  3.000
 NTF  HO3  O3  C3   108.63  3.000
 NTF  H4   C4  C5   108.22  3.000
 NTF  H4   C4  O4   111.18  3.000
 NTF  C5   C4  O4   108.12  3.000
 NTF  H4   C4  C3   108.39  3.000
 NTF  C5   C4  C3   109.63  3.000
 NTF  O4   C4  C3   111.24  3.000
 NTF  HO4  O4  C4   108.18  3.000
 NTF  H5   C5  C6   108.93  3.000
 NTF  H5   C5  O5   109.91  3.000
 NTF  C6   C5  O5   107.65  3.000
 NTF  H5   C5  C4   108.62  3.000
 NTF  C6   C5  C4   112.12  3.000
 NTF  O5   C5  C4   109.60  3.000
 NTF  C5   O5  C1   113.40  3.000
 NTF  H62  C6  H61  107.10  3.000
 NTF  H62  C6  O6   111.83  3.000
 NTF  H61  C6  O6   111.89  3.000
 NTF  H62  C6  C5   108.33  3.000
 NTF  H61  C6  C5   108.92  3.000
 NTF  O6   C6  C5   108.67  3.000
 NTF  HO6  O6  C6   108.02  3.000
 NTF  C8   C7  O7   119.88  3.000
 NTF  C8   C7  N1   113.56  3.000
 NTF  O7   C7  N1   126.55  3.000
 NTF  F3   C8  F2   107.63  3.000
 NTF  F3   C8  F1   108.35  3.000
 NTF  F2   C8  F1   108.33  3.000
 NTF  F3   C8  C7   110.91  3.000
 NTF  F2   C8  C7   110.87  3.000
 NTF  F1   C8  C7   110.65  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
 NTF  CONST_01  O7   C7  N1  C1     0.00   0.0  0
 NTF  CONST_02  C8   C7  N1  C1   180.00   0.0  0
 NTF  CONST_03  HN1  N1  C7  O7   180.00   0.0  0
 NTF  Var_01    F1   C8  C7  N1  -178.92  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
 NTF  chir_01  C1  N1  C2  O5  negativ
 NTF  chir_02  C2  O2  C1  C3  negativ
 NTF  chir_03  C3  O3  C2  C4  positiv
 NTF  chir_04  C4  O4  C5  C3  positiv
 NTF  chir_05  C5  O5  C4  C6  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
 NTF  plan-1  C1   0.020
 NTF  plan-1  N1   0.020
 NTF  plan-1  C7   0.020
 NTF  plan-1  O7   0.020
 NTF  plan-1  C8   0.020
 NTF  plan-1  HN1  0.020

