# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:16:18 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: L-ribose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H](O)[C@H](O)C=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
 ROR  ROR  'L-ribose                 '  L-saccharide  20  10  .  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_ROR
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
 ROR  C1   C  CH2   0  -0.158   2.4232   0.4651  -0.5132
 ROR  O1   O  OH1   0  -0.672   3.6467   0.1502   0.1069
 ROR  C2   C  CH1   0  -0.013   1.2811  -0.0224   0.3645
 ROR  O2   O  OH1   0  -0.656   1.2971  -1.4179   0.5241
 ROR  C3   C  CH1   0  -0.030  -0.0548   0.5209  -0.1767
 ROR  O3   O  OH1   0  -0.657  -0.1585   1.9060   0.0620
 ROR  C4   C  CH1   0  -0.102  -1.2820  -0.2569   0.3563
 ROR  O4   O  OH1   0  -0.656  -1.4196  -1.4950  -0.2791
 ROR  C5   C  C1    0   0.163  -2.5206   0.5931   0.1701
 ROR  O5   O  O     0  -0.378  -3.3589   0.3258  -0.6546
 ROR  H1   H  HCH2  0   0.202   2.3156   1.5449  -0.6725
 ROR  H2   H  HCH2  0   0.196   2.3316  -0.0123  -1.5007
 ROR  H3   H  HOH1  0   0.455   4.3566   0.4189  -0.4828
 ROR  H4   H  HCH1  0   0.232   1.4157   0.3824   1.3759
 ROR  H5   H  HOH1  0   0.443   1.0487  -1.8325  -0.3091
 ROR  H6   H  HCH1  0   0.247  -0.0771   0.4117  -1.2683
 ROR  H7   H  HOH1  0   0.453  -0.0415   2.0762   1.0038
 ROR  H8   H  HCH1  0   0.268  -1.1715  -0.4268   1.4355
 ROR  H9   H  HOH1  0   0.446  -1.9785  -1.3717  -1.0570
 ROR  H10  H  H     0   0.217  -2.6244   1.4631   0.8337

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
 ROR  O1  C1   single  1.407  0.020  1.407
 ROR  C1  C2   single  1.521  0.020  1.521
 ROR  O2  C2   single  1.405  0.020  1.405
 ROR  C2  C3   single  1.540  0.020  1.540
 ROR  O4  C4   single  1.398  0.020  1.398
 ROR  C3  C4   single  1.548  0.020  1.548
 ROR  C3  O3   single  1.409  0.020  1.409
 ROR  C5  C4   single  1.514  0.020  1.514
 ROR  C5  O5   double  1.206  0.020  1.206
 ROR  C1  H1   single  0.970  0.020  1.090
 ROR  C1  H2   single  0.970  0.020  1.090
 ROR  O1  H3   single  0.850  0.020  0.980
 ROR  C2  H4   single  0.970  0.020  1.090
 ROR  O2  H5   single  0.850  0.020  0.980
 ROR  C3  H6   single  0.970  0.020  1.090
 ROR  O3  H7   single  0.850  0.020  0.980
 ROR  C4  H8   single  0.970  0.020  1.090
 ROR  O4  H9   single  0.850  0.020  0.980
 ROR  C5  H10  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
 ROR  H2   C1  H1  106.78  3.000
 ROR  H2   C1  C2  108.44  3.000
 ROR  H1   C1  C2  109.01  3.000
 ROR  H2   C1  O1  111.75  3.000
 ROR  H1   C1  O1  111.69  3.000
 ROR  C2   C1  O1  109.08  3.000
 ROR  H3   O1  C1  108.01  3.000
 ROR  H4   C2  C3  107.46  3.000
 ROR  H4   C2  O2  105.09  3.000
 ROR  C3   C2  O2  113.59  3.000
 ROR  H4   C2  C1  108.75  3.000
 ROR  C3   C2  C1  109.60  3.000
 ROR  O2   C2  C1  112.06  3.000
 ROR  H5   O2  C2  109.05  3.000
 ROR  H6   C3  C4  106.05  3.000
 ROR  H6   C3  O3  105.36  3.000
 ROR  C4   C3  O3  112.16  3.000
 ROR  H6   C3  C2  109.39  3.000
 ROR  O3   C3  C2  110.55  3.000
 ROR  C4   C3  C2  112.92  3.000
 ROR  H7   O3  C3  109.27  3.000
 ROR  H8   C4  C5  106.87  3.000
 ROR  H8   C4  O4  108.63  3.000
 ROR  C5   C4  O4  111.14  3.000
 ROR  H8   C4  C3  109.66  3.000
 ROR  C5   C4  C3  108.92  3.000
 ROR  O4   C4  C3  111.50  3.000
 ROR  H9   O4  C4  108.05  3.000
 ROR  H10  C5  O5  121.51  3.000
 ROR  H10  C5  C4  116.58  3.000
 ROR  O5   C5  C4  121.90  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
 ROR  chir_01  C2  C1  O2  C3  positiv
 ROR  chir_02  C3  O3  C2  C4  negativ
 ROR  chir_03  C4  O4  C3  C5  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
 ROR  plan-1  C4   0.020
 ROR  plan-1  C5   0.020
 ROR  plan-1  O5   0.020
 ROR  plan-1  H10  0.020

