# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:20:22 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H]1OC(=O)C(=O)C1=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
 UU3  UU3  '(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name)'  ligand  18  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UU3
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
 UU3  C01  C  CH2   0  -0.170   2.5459   0.5289   0.4598
 UU3  C02  C  CH1   0   0.026   1.4211  -0.4277   0.1067
 UU3  C03  C  CR15  0  -0.181   0.2184  -0.3056   1.0285
 UU3  C04  C  CR5   0   0.358  -0.8839  -1.1713   0.4558
 UU3  O05  O  O     0  -0.300  -1.0250  -2.3533   0.5499
 UU3  C06  C  CR5   0   0.198  -1.7685  -0.2110  -0.3202
 UU3  O07  O  O     0  -0.272  -2.6639  -0.4679  -1.0631
 UU3  C08  C  CR5   0   0.498  -1.2824   1.1751   0.0718
 UU3  O09  O  O     0  -0.373  -1.7338   2.2240  -0.2700
 UU3  O10  O  O     0  -0.426  -0.3049   1.0357   0.9632
 UU3  O11  O  OH1   0  -0.675   0.8924  -0.1940  -1.1771
 UU3  O12  O  OH1   0  -0.670   3.5780   0.3043  -0.4735
 UU3  H1   H  HCH2  0   0.225   2.1872   1.5622   0.4208
 UU3  H2   H  HCH2  0   0.213   2.8728   0.3286   1.4877
 UU3  H3   H  HCH1  0   0.259   1.7929  -1.4575   0.2087
 UU3  H4   H  HCR5  0   0.351   0.4581  -0.5380   2.0663
 UU3  H5   H  HOH1  0   0.472   1.6131  -0.1238  -1.8143
 UU3  H6   H  HOH1  0   0.466   4.1126   1.1004  -0.5380

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
 UU3  O07  C06  double  1.192  0.020  1.192
 UU3  O09  C08  double  1.192  0.020  1.192
 UU3  C06  C08  single  1.520  0.020  1.520
 UU3  C06  C04  single  1.519  0.020  1.519
 UU3  C08  O10  single  1.330  0.020  1.330
 UU3  O12  C01  single  1.410  0.020  1.410
 UU3  C04  O05  double  1.194  0.020  1.194
 UU3  C04  C03  single  1.514  0.020  1.514
 UU3  O10  C03  single  1.441  0.020  1.441
 UU3  C01  C02  single  1.518  0.020  1.518
 UU3  C03  C02  single  1.520  0.020  1.520
 UU3  C02  O11  single  1.408  0.020  1.408
 UU3  C01  H1   single  0.970  0.020  1.090
 UU3  C01  H2   single  0.970  0.020  1.090
 UU3  C02  H3   single  0.970  0.020  1.090
 UU3  C03  H4   single  0.970  0.020  1.090
 UU3  O11  H5   single  0.850  0.020  0.980
 UU3  O12  H6   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
 UU3  H2   C01  H1   107.67  3.000
 UU3  H2   C01  O12  111.90  3.000
 UU3  H1   C01  O12  111.52  3.000
 UU3  H2   C01  C02  108.88  3.000
 UU3  H1   C01  C02  110.11  3.000
 UU3  O12  C01  C02  106.74  3.000
 UU3  H3   C02  O11  111.53  3.000
 UU3  H3   C02  C03  106.65  3.000
 UU3  O11  C02  C03  104.03  3.000
 UU3  H3   C02  C01  108.55  3.000
 UU3  O11  C02  C01  112.69  3.000
 UU3  C03  C02  C01  113.23  3.000
 UU3  H4   C03  O10  108.75  3.000
 UU3  H4   C03  C04  113.47  3.000
 UU3  O10  C03  C04  104.52  3.000
 UU3  H4   C03  C02  112.71  3.000
 UU3  O10  C03  C02  109.54  3.000
 UU3  C04  C03  C02  107.50  3.000
 UU3  C06  C04  O05  126.68  3.000
 UU3  O05  C04  C03  128.48  3.000
 UU3  C06  C04  C03  104.82  3.000
 UU3  C08  C06  O07  126.70  3.000
 UU3  C08  C06  C04  104.98  3.000
 UU3  O07  C06  C04  128.31  3.000
 UU3  O10  C08  O09  124.24  3.000
 UU3  O10  C08  C06  108.19  3.000
 UU3  O09  C08  C06  127.40  3.000
 UU3  C08  O10  C03  113.25  3.000
 UU3  H5   O11  C02  109.51  3.000
 UU3  H6   O12  C01  108.65  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
 UU3  Var_01  C08  C06  C04  C03  -10.67  30.0  1
 UU3  Var_02  C06  C08  O10  C03   14.79  30.0  1
 UU3  Var_03  O10  C08  C06  C04   -1.73  30.0  1

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
 UU3  chir_01  C02  C01  C03  O11  negativ
 UU3  chir_02  C03  O10  C04  C02  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
 UU3  plan-1  C03  0.020
 UU3  plan-1  C04  0.020
 UU3  plan-1  O05  0.020
 UU3  plan-1  C06  0.020
 UU3  plan-2  C04  0.020
 UU3  plan-2  C06  0.020
 UU3  plan-2  O07  0.020
 UU3  plan-2  C08  0.020
 UU3  plan-3  C06  0.020
 UU3  plan-3  C08  0.020
 UU3  plan-3  O09  0.020
 UU3  plan-3  O10  0.020

