# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:34:32 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: D-psicose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO
#
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
 PSJ  PSJ  'D-psicose                '  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 PERFECT
;

data_comp_PSJ
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
 PSJ  C1   C  CH2   0  -0.253  -2.7593  -0.6593   0.7350
 PSJ  O1   O  OH1   0  -0.656  -3.8995  -1.1650   0.1148
 PSJ  C2   C  C     0   0.363  -1.9610   0.1598  -0.2343
 PSJ  O2   O  O     0  -0.392  -2.3703   0.4762  -1.3248
 PSJ  C3   C  CH1   0  -0.105  -0.5916   0.6394   0.2440
 PSJ  O3   O  OH1   0  -0.652  -0.4093   1.9903  -0.0865
 PSJ  C4   C  CH1   0  -0.027   0.4838  -0.2603  -0.4010
 PSJ  O4   O  OH1   0  -0.658   0.0422  -1.5953  -0.5080
 PSJ  C5   C  CH1   0  -0.016   1.8430  -0.1947   0.3199
 PSJ  O5   O  OH1   0  -0.655   2.1573   1.0824   0.8130
 PSJ  C6   C  CH2   0  -0.157   2.9335  -0.7389  -0.5904
 PSJ  O6   O  OH1   0  -0.671   4.1231  -0.8733   0.1493
 PSJ  H1   H  HCH2  0   0.246  -2.9873   0.0120   1.5792
 PSJ  H1A  H  HCH2  0   0.229  -2.1087  -1.4398   1.1531
 PSJ  HO1  H  HOH1  0   0.465  -4.4183  -1.6282   0.7786
 PSJ  H3   H  HCH1  0   0.267  -0.5391   0.5664   1.3360
 PSJ  HO3  H  HOH1  0   0.448  -0.6217   2.1046  -1.0210
 PSJ  H4   H  HCH1  0   0.244   0.6033   0.0910  -1.4343
 PSJ  HO4  H  HOH1  0   0.453   0.1425  -2.0331   0.3444
 PSJ  H5   H  HCH1  0   0.232   1.7758  -0.8362   1.2085
 PSJ  HO5  H  HOH1  0   0.443   2.0815   1.7237   0.0985
 PSJ  H6   H  HCH2  0   0.203   2.6049  -1.6983  -1.0076
 PSJ  H6A  H  HCH2  0   0.195   3.0553  -0.0486  -1.4384
 PSJ  HO6  H  HOH1  0   0.456   4.7887  -1.2603  -0.4260

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
 PSJ  C1  O1   single  1.393  0.020  1.393
 PSJ  C1  C2   single  1.499  0.020  1.499
 PSJ  C1  H1   single  0.970  0.020  1.090
 PSJ  C1  H1A  single  0.970  0.020  1.090
 PSJ  O1  HO1  single  0.850  0.020  0.980
 PSJ  C3  C2   single  1.528  0.020  1.528
 PSJ  C2  O2   double  1.207  0.020  1.207
 PSJ  C4  C3   single  1.543  0.020  1.543
 PSJ  C3  O3   single  1.403  0.020  1.403
 PSJ  C3  H3   single  0.970  0.020  1.090
 PSJ  O3  HO3  single  0.850  0.020  0.980
 PSJ  O4  C4   single  1.410  0.020  1.410
 PSJ  C4  C5   single  1.540  0.020  1.540
 PSJ  C4  H4   single  0.970  0.020  1.090
 PSJ  O4  HO4  single  0.850  0.020  0.980
 PSJ  C6  C5   single  1.521  0.020  1.521
 PSJ  C5  O5   single  1.405  0.020  1.405
 PSJ  C5  H5   single  0.970  0.020  1.090
 PSJ  O5  HO5  single  0.850  0.020  0.980
 PSJ  O6  C6   single  1.407  0.020  1.407
 PSJ  C6  H6   single  0.970  0.020  1.090
 PSJ  C6  H6A  single  0.970  0.020  1.090
 PSJ  O6  HO6  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
 PSJ  H1A  C1  H1  105.29  3.000
 PSJ  H1A  C1  C2  108.59  3.000
 PSJ  H1   C1  C2  105.82  3.000
 PSJ  H1A  C1  O1  113.34  3.000
 PSJ  H1   C1  O1  113.12  3.000
 PSJ  C2   C1  O1  110.26  3.000
 PSJ  HO1  O1  C1  108.01  3.000
 PSJ  C3   C2  O2  120.29  3.000
 PSJ  O2   C2  C1  123.15  3.000
 PSJ  C3   C2  C1  116.51  3.000
 PSJ  H3   C3  C4  110.14  3.000
 PSJ  H3   C3  O3  107.03  3.000
 PSJ  C4   C3  O3  111.87  3.000
 PSJ  H3   C3  C2  109.51  3.000
 PSJ  O3   C3  C2  110.19  3.000
 PSJ  C4   C3  C2  108.10  3.000
 PSJ  HO3  O3  C3  108.28  3.000
 PSJ  H4   C4  C5  109.32  3.000
 PSJ  H4   C4  O4  105.40  3.000
 PSJ  C5   C4  O4  110.63  3.000
 PSJ  H4   C4  C3  106.41  3.000
 PSJ  C5   C4  C3  113.23  3.000
 PSJ  O4   C4  C3  111.43  3.000
 PSJ  HO4  O4  C4  109.30  3.000
 PSJ  H5   C5  C6  108.61  3.000
 PSJ  H5   C5  O5  105.12  3.000
 PSJ  C6   C5  O5  112.03  3.000
 PSJ  H5   C5  C4  107.45  3.000
 PSJ  O5   C5  C4  113.62  3.000
 PSJ  C6   C5  C4  109.72  3.000
 PSJ  HO5  O5  C5  109.11  3.000
 PSJ  H6A  C6  H6  106.79  3.000
 PSJ  H6A  C6  O6  111.81  3.000
 PSJ  H6   C6  O6  111.70  3.000
 PSJ  H6A  C6  C5  108.43  3.000
 PSJ  H6   C6  C5  109.02  3.000
 PSJ  O6   C6  C5  109.00  3.000
 PSJ  HO6  O6  C6  108.01  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
 PSJ  Var_01  C3  C2  C1  O1  -172.58  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
 PSJ  chir_01  C3  C2  C4  O3  negativ
 PSJ  chir_02  C4  O4  C3  C5  negativ
 PSJ  chir_03  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
 PSJ  plan-1  C1  0.020
 PSJ  plan-1  C2  0.020
 PSJ  plan-1  O2  0.020
 PSJ  plan-1  C3  0.020

