# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:47:16 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-psicofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@](O)(CO)[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
 TTV  TTV  'beta-D-psicofuranose     '  D-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TTV
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
 TTV  O2   O  OH1   0  -0.660  26.5572  -14.1089  25.1445
 TTV  C2   C  CT    0   0.434  26.3011  -13.2366  24.0861
 TTV  C1   C  CH2   0  -0.155  26.0716  -11.8625  24.6957
 TTV  O1   O  OH1   0  -0.671  25.0447  -11.9593  25.6508
 TTV  O5   O  O2    0  -0.514  25.1395  -13.6415  23.3835
 TTV  C5   C  CH1   0   0.032  25.4524  -14.1810  22.1097
 TTV  C4   C  CH1   0  -0.068  26.9626  -14.4014  22.1264
 TTV  O4   O  OH1   0  -0.658  27.4857  -14.3288  20.8283
 TTV  C3   C  CH1   0  -0.047  27.4323  -13.2675  23.0434
 TTV  O3   O  OH1   0  -0.669  27.4740  -12.0596  22.3329
 TTV  C6   C  CH2   0  -0.154  24.6823  -15.4547  21.8579
 TTV  O6   O  OH1   0  -0.670  23.3096  -15.1578  21.7753
 TTV  H11  H  HCH2  0   0.202  27.0137  -11.5169  25.1422
 TTV  H12  H  HCH2  0   0.211  25.8164  -11.1612  23.8961
 TTV  HO1  H  HOH1  0   0.457  24.8915  -11.0787  26.0038
 TTV  H5   H  HCH1  0   0.228  25.2046  -13.4505  21.3273
 TTV  H4   H  HCH1  0   0.237  27.1955  -15.3716  22.5857
 TTV  HO4  H  HOH1  0   0.468  28.3415  -14.7692  20.8132
 TTV  H3   H  HCH1  0   0.245  28.3962  -13.4811  23.5226
 TTV  HO3  H  HOH1  0   0.450  27.7941  -12.2598  21.4441
 TTV  H61  H  HCH2  0   0.206  25.0604  -15.8953  20.9257
 TTV  H62  H  HCH2  0   0.193  24.8988  -16.1706  22.6633
 TTV  HO6  H  HOH1  0   0.457  22.8411  -15.9682  21.5570
 TTV  HO2  H  HOH1  0   0.447  26.8429  -14.9686  24.8155

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
 TTV  O2  C2   single  1.395  0.020  1.395
 TTV  C2  C1   single  1.521  0.020  1.521
 TTV  C2  O5   single  1.417  0.020  1.417
 TTV  C2  C3   single  1.539  0.020  1.539
 TTV  C1  O1   single  1.406  0.020  1.406
 TTV  O5  C5   single  1.418  0.020  1.418
 TTV  C5  C6   single  1.510  0.020  1.510
 TTV  C5  C4   single  1.526  0.020  1.526
 TTV  C4  O4   single  1.401  0.020  1.401
 TTV  C4  C3   single  1.532  0.020  1.532
 TTV  C3  O3   single  1.402  0.020  1.402
 TTV  C6  O6   single  1.407  0.020  1.407
 TTV  C1  H11  single  0.970  0.020  1.090
 TTV  C1  H12  single  0.970  0.020  1.090
 TTV  O1  HO1  single  0.850  0.020  0.980
 TTV  C5  H5   single  0.970  0.020  1.090
 TTV  C4  H4   single  0.970  0.020  1.090
 TTV  O4  HO4  single  0.850  0.020  0.980
 TTV  C3  H3   single  0.970  0.020  1.090
 TTV  O3  HO3  single  0.850  0.020  0.980
 TTV  C6  H61  single  0.970  0.020  1.090
 TTV  C6  H62  single  0.970  0.020  1.090
 TTV  O6  HO6  single  0.850  0.020  0.980
 TTV  O2  HO2  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
 TTV  HO2  O2  C2   110.68  3.000
 TTV  C3   C2  O5   105.13  3.000
 TTV  C3   C2  C1   113.62  3.000
 TTV  O5   C2  C1   109.47  3.000
 TTV  C3   C2  O2   111.50  3.000
 TTV  O5   C2  O2   110.37  3.000
 TTV  C1   C2  O2   106.78  3.000
 TTV  H12  C1  H11  107.20  3.000
 TTV  H12  C1  O1   111.74  3.000
 TTV  H11  C1  O1   111.84  3.000
 TTV  H12  C1  C2   108.76  3.000
 TTV  H11  C1  C2   108.53  3.000
 TTV  O1   C1  C2   108.68  3.000
 TTV  HO1  O1  C1   107.63  3.000
 TTV  C5   O5  C2   111.92  3.000
 TTV  H5   C5  C6   109.10  3.000
 TTV  H5   C5  C4   109.08  3.000
 TTV  C6   C5  C4   112.63  3.000
 TTV  H5   C5  O5   109.69  3.000
 TTV  C4   C5  O5   105.27  3.000
 TTV  C6   C5  O5   110.99  3.000
 TTV  H4   C4  C3   109.78  3.000
 TTV  H4   C4  O4   110.73  3.000
 TTV  C3   C4  O4   113.68  3.000
 TTV  H4   C4  C5   110.00  3.000
 TTV  C3   C4  C5   101.71  3.000
 TTV  O4   C4  C5   110.59  3.000
 TTV  HO4  O4  C4   108.82  3.000
 TTV  H3   C3  O3   111.27  3.000
 TTV  H3   C3  C4   112.74  3.000
 TTV  O3   C3  C4   110.09  3.000
 TTV  H3   C3  C2   110.72  3.000
 TTV  O3   C3  C2   110.37  3.000
 TTV  C4   C3  C2   101.25  3.000
 TTV  HO3  O3  C3   107.32  3.000
 TTV  H62  C6  H61  107.03  3.000
 TTV  H62  C6  O6   111.88  3.000
 TTV  H61  C6  O6   111.76  3.000
 TTV  H62  C6  C5   109.08  3.000
 TTV  H61  C6  C5   107.72  3.000
 TTV  O6   C6  C5   109.23  3.000
 TTV  HO6  O6  C6   108.12  3.000

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
 TTV  chir_01  C2  C1  O5  C3  negativ
 TTV  chir_02  C5  O5  C6  C4  positiv
 TTV  chir_03  C4  O4  C5  C3  positiv
 TTV  chir_04  C3  O3  C4  C2  positiv

