# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:59:42 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@H]1O[C@H](C[C@@H](O)[C@H]1O)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
 TLW  TLW  '(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid'  ligand  28  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TLW
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
 TLW  C1   C  C      0   0.374  108.3062  135.7368  264.7921
 TLW  C2   C  CH1    0  -0.071  109.8184  135.5370  264.5777
 TLW  C3   C  CH2    0  -0.489  110.4696  136.7762  263.9455
 TLW  C4   C  CH1    0   0.027  111.9317  136.9159  264.3559
 TLW  C5   C  CH1    0  -0.010  112.5602  135.5411  264.5474
 TLW  C6   C  CH1    0   0.031  111.7604  134.7092  265.5977
 TLW  C7   C  CH1    0  -0.042  112.4244  134.6294  266.9712
 TLW  C8   C  CH2    0  -0.151  111.5435  133.9359  267.9970
 TLW  O11  O  O      0  -0.613  107.6827  136.0134  263.7469
 TLW  O12  O  OC    -1  -0.588  107.8502  135.6128  265.9396
 TLW  O4   O  OH1    0  -0.670  112.0161  137.6891  265.5355
 TLW  O5   O  OH1    0  -0.693  113.9199  135.7328  264.8686
 TLW  O6   O  O2     0  -0.493  110.4684  135.2232  265.7906
 TLW  O7   O  OH1    0  -0.682  113.6230  133.8895  266.7784
 TLW  O8   O  OH1    0  -0.674  112.2952  133.8460  269.1898
 TLW  H1   H  HCH1   0   0.201  109.9407  134.6896  263.8831
 TLW  H31  H  HCH2   0   0.237  109.9463  137.6924  264.2308
 TLW  H32  H  HCH2   0   0.235  110.4032  136.7081  262.8592
 TLW  H4   H  HCH1   0   0.214  112.4776  137.4193  263.5439
 TLW  H5   H  HCH1   0   0.210  112.4781  135.0156  263.5835
 TLW  H6   H  HCH1   0   0.211  111.6853  133.6752  265.2182
 TLW  H7   H  HCH1   0   0.220  112.6506  135.6417  267.3335
 TLW  H81  H  HCH2   0   0.206  110.6224  134.5070  268.1447
 TLW  H82  H  HCH2   0   0.196  111.2626  132.9435  267.6194
 TLW  H3   H  HOH1   0   0.439  112.9399  137.6851  265.8098
 TLW  H8   H  HOH1   0   0.454  114.1989  135.0173  265.4617
 TLW  HO7  H  HOH1   0   0.462  114.0886  133.8397  267.6211
 TLW  HO8  H  HOH1   0   0.457  111.8302  133.2693  269.8020

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
 TLW  O11  C1   deloc   1.248  0.020  1.248
 TLW  O12  C1   deloc   1.241  0.020  1.241
 TLW  C1   C2   single  1.540  0.020  1.540
 TLW  C3   C4   single  1.525  0.020  1.525
 TLW  C3   C2   single  1.536  0.020  1.536
 TLW  C5   C4   single  1.524  0.020  1.524
 TLW  C5   O5   single  1.410  0.020  1.410
 TLW  C5   C6   single  1.560  0.020  1.560
 TLW  C4   O4   single  1.413  0.020  1.413
 TLW  C2   O6   single  1.411  0.020  1.411
 TLW  C6   O6   single  1.404  0.020  1.404
 TLW  C6   C7   single  1.528  0.020  1.528
 TLW  O7   C7   single  1.422  0.020  1.422
 TLW  C7   C8   single  1.520  0.020  1.520
 TLW  C8   O8   single  1.413  0.020  1.413
 TLW  C2   H1   single  0.970  0.020  1.090
 TLW  C3   H31  single  0.970  0.020  1.090
 TLW  C3   H32  single  0.970  0.020  1.090
 TLW  C4   H4   single  0.970  0.020  1.090
 TLW  C5   H5   single  0.970  0.020  1.090
 TLW  C6   H6   single  0.970  0.020  1.090
 TLW  C7   H7   single  0.970  0.020  1.090
 TLW  C8   H81  single  0.970  0.020  1.090
 TLW  C8   H82  single  0.970  0.020  1.090
 TLW  O4   H3   single  0.850  0.020  0.980
 TLW  O5   H8   single  0.850  0.020  0.980
 TLW  O7   HO7  single  0.850  0.020  0.980
 TLW  O8   HO8  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
 TLW  O12  C1  O11  127.80  3.000
 TLW  O12  C1  C2   118.45  3.000
 TLW  O11  C1  C2   113.75  3.000
 TLW  H1   C2  O6   108.63  3.000
 TLW  H1   C2  C3   108.29  3.000
 TLW  O6   C2  C3   109.75  3.000
 TLW  H1   C2  C1   107.23  3.000
 TLW  O6   C2  C1   111.18  3.000
 TLW  C3   C2  C1   111.64  3.000
 TLW  H32  C3  H31  106.45  3.000
 TLW  H32  C3  C4   109.40  3.000
 TLW  H31  C3  C4   108.18  3.000
 TLW  H32  C3  C2   109.50  3.000
 TLW  H31  C3  C2   111.46  3.000
 TLW  C4   C3  C2   111.69  3.000
 TLW  H4   C4  O4   109.64  3.000
 TLW  H4   C4  C5   107.51  3.000
 TLW  O4   C4  C5   111.36  3.000
 TLW  H4   C4  C3   108.60  3.000
 TLW  O4   C4  C3   109.39  3.000
 TLW  C5   C4  C3   110.28  3.000
 TLW  H5   C5  O5   109.64  3.000
 TLW  H5   C5  C6   107.26  3.000
 TLW  O5   C5  C6   114.42  3.000
 TLW  H5   C5  C4   106.85  3.000
 TLW  C6   C5  C4   110.75  3.000
 TLW  O5   C5  C4   107.68  3.000
 TLW  H6   C6  O6   109.12  3.000
 TLW  H6   C6  C7   106.84  3.000
 TLW  O6   C6  C7   107.20  3.000
 TLW  H6   C6  C5   107.63  3.000
 TLW  C7   C6  C5   114.22  3.000
 TLW  O6   C6  C5   111.65  3.000
 TLW  H7   C7  O7   110.53  3.000
 TLW  H7   C7  C8   108.49  3.000
 TLW  O7   C7  C8   110.05  3.000
 TLW  H7   C7  C6   109.74  3.000
 TLW  C8   C7  C6   112.26  3.000
 TLW  O7   C7  C6   105.77  3.000
 TLW  H82  C8  H81  107.63  3.000
 TLW  H82  C8  O8   111.64  3.000
 TLW  H81  C8  O8   111.56  3.000
 TLW  H82  C8  C7   109.18  3.000
 TLW  H81  C8  C7   109.94  3.000
 TLW  O8   C8  C7   106.89  3.000
 TLW  H3   O4  C4   107.02  3.000
 TLW  H8   O5  C5   108.43  3.000
 TLW  C6   O6  C2   112.78  3.000
 TLW  HO7  O7  C7   108.39  3.000
 TLW  HO8  O8  C8   108.58  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
 TLW  chir_01  C2  C1  C3  O6  negativ
 TLW  chir_02  C4  O4  C5  C3  negativ
 TLW  chir_03  C5  O5  C6  C4  negativ
 TLW  chir_04  C6  O6  C7  C5  positiv
 TLW  chir_05  C7  O7  C6  C8  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
 TLW  plan-1  C1   0.020
 TLW  plan-1  C2   0.020
 TLW  plan-1  O11  0.020
 TLW  plan-1  O12  0.020

