# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:50:06 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-O-sulfo-beta-L-galactopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=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
 U97  U97  '2-O-sulfo-beta-L-galactopyranuronic acid'  L-saccharide  25  17  .  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_U97
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
 U97  C4   C  CH1    0  -0.007   2.9754  113.4790  292.7335
 U97  C5   C  CH1    0  -0.154   1.7246  112.8536  293.3490
 U97  C6   C  C      0   0.453   1.9944  112.0381  294.6393
 U97  C3   C  CH1    0   0.027   2.5911  114.1585  291.4216
 U97  O6B  O  OC    -1  -0.602   3.1704  111.6232  294.8072
 U97  OBA  O  OS    -1  -0.734   2.7087  112.4941  287.8734
 U97  OBC  O  OS     0  -0.735   2.1138  114.8121  287.2929
 U97  OBE  O  OS     0  -0.734   0.3850  113.0734  287.3143
 U97  SBB  S  S      0   1.558   1.6725  113.5290  287.8395
 U97  C1   C  CH1    0   0.283   0.6873  112.5514  291.2551
 U97  O1   O  OH1    0  -0.654   0.1289  111.5810  290.4507
 U97  C2   C  CH1    0  -0.011   1.8584  113.1879  290.5071
 U97  O2   O  OC2    0  -0.632   1.3454  113.9190  289.4082
 U97  O3   O  OH1    0  -0.665   3.6951  114.6664  290.7176
 U97  O4   O  OH1    0  -0.701   3.9762  112.5250  292.5058
 U97  O5   O  O2     0  -0.499   1.1346  111.9413  292.4384
 U97  O6A  O  O      0  -0.566   1.0253  111.8399  295.3793
 U97  H4   H  HCH1   0   0.196   3.3205  114.2660  293.4283
 U97  H5   H  HCH1   0   0.205   1.0145  113.6621  293.5848
 U97  H3   H  HCH1   0   0.204   1.8863  114.9653  291.6815
 U97  H1   H  HCH1   0   0.178  -0.0446  113.3406  291.5085
 U97  H2   H  HCH1   0   0.246   2.5406  112.3974  290.1800
 U97  HO3  H  HOH1   0   0.448   4.0865  115.3734  291.2399
 U97  HO4  H  HOH1   0   0.437   3.9580  112.0018  293.3399
 U97  HO1  H  HOH1   0   0.460  -0.7627  111.3856  290.7573

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
 U97  OBC  SBB  deloc   1.463  0.020  1.463
 U97  OBE  SBB  deloc   1.463  0.020  1.463
 U97  SBB  OBA  deloc   1.465  0.020  1.465
 U97  SBB  O2   single  1.649  0.020  1.649
 U97  O2   C2   single  1.416  0.020  1.416
 U97  O1   C1   single  1.379  0.020  1.379
 U97  C2   C1   single  1.528  0.020  1.528
 U97  C2   C3   single  1.522  0.020  1.522
 U97  O3   C3   single  1.404  0.020  1.404
 U97  C1   O5   single  1.404  0.020  1.404
 U97  C3   C4   single  1.527  0.020  1.527
 U97  O4   C4   single  1.401  0.020  1.401
 U97  O5   C5   single  1.418  0.020  1.418
 U97  C4   C5   single  1.528  0.020  1.528
 U97  C5   C6   single  1.550  0.020  1.550
 U97  C6   O6A  deloc   1.235  0.020  1.235
 U97  C6   O6B  deloc   1.258  0.020  1.258
 U97  C4   H4   single  0.970  0.020  1.090
 U97  C5   H5   single  0.970  0.020  1.090
 U97  C3   H3   single  0.970  0.020  1.090
 U97  C1   H1   single  0.970  0.020  1.090
 U97  C2   H2   single  0.970  0.020  1.090
 U97  O3   HO3  single  0.850  0.020  0.980
 U97  O4   HO4  single  0.850  0.020  0.980
 U97  O1   HO1  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
 U97  H4   C4   O4   111.35  3.000
 U97  H4   C4   C3   107.57  3.000
 U97  O4   C4   C3   110.07  3.000
 U97  H4   C4   C5   107.09  3.000
 U97  O4   C4   C5   111.80  3.000
 U97  C3   C4   C5   108.80  3.000
 U97  H5   C5   O5   109.97  3.000
 U97  H5   C5   C6   108.68  3.000
 U97  O5   C5   C6   105.58  3.000
 U97  H5   C5   C4   108.27  3.000
 U97  C6   C5   C4   114.09  3.000
 U97  O5   C5   C4   110.20  3.000
 U97  O6A  C6   O6B  126.89  3.000
 U97  O6B  C6   C5   116.56  3.000
 U97  O6A  C6   C5   116.52  3.000
 U97  H3   C3   O3   110.86  3.000
 U97  H3   C3   C2   107.50  3.000
 U97  O3   C3   C2   107.93  3.000
 U97  H3   C3   C4   106.51  3.000
 U97  O3   C3   C4   113.20  3.000
 U97  C2   C3   C4   110.72  3.000
 U97  O2   SBB  OBE  103.92  3.000
 U97  O2   SBB  OBC  101.99  3.000
 U97  OBE  SBB  OBC  113.85  3.000
 U97  O2   SBB  OBA  106.58  3.000
 U97  OBE  SBB  OBA  114.26  3.000
 U97  OBC  SBB  OBA  114.51  3.000
 U97  H1   C1   O5   109.14  3.000
 U97  H1   C1   C2   108.79  3.000
 U97  O5   C1   C2   110.44  3.000
 U97  H1   C1   O1   111.59  3.000
 U97  O5   C1   O1   108.35  3.000
 U97  C2   C1   O1   108.54  3.000
 U97  HO1  O1   C1   109.40  3.000
 U97  H2   C2   O2   111.53  3.000
 U97  H2   C2   C1   108.85  3.000
 U97  O2   C2   C1   108.49  3.000
 U97  H2   C2   C3   109.89  3.000
 U97  C1   C2   C3   109.90  3.000
 U97  O2   C2   C3   108.15  3.000
 U97  C2   O2   SBB  122.97  3.000
 U97  HO3  O3   C3   108.27  3.000
 U97  HO4  O4   C4   102.17  3.000
 U97  C1   O5   C5   113.22  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
 U97  chir_01  C4  C3  O4  C5  positiv
 U97  chir_02  C5  O5  C4  C6  positiv
 U97  chir_03  C3  O3  C4  C2  positiv
 U97  chir_04  C1  O5  O1  C2  positiv
 U97  chir_05  C2  O2  C3  C1  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
 U97  plan-1  C5   0.020
 U97  plan-1  C6   0.020
 U97  plan-1  O6B  0.020
 U97  plan-1  O6A  0.020

