# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 01:15:28 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: (1~{S},2~{S},3~{R},4~{R})-3-(hydroxymethyl)cyclopentane-1,2,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1[C@H](O)C[C@H](O)[C@H]1O
#
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
 FE0  FE0  (1~{S},2~{S},3~{R},4~{R})-3-(hydroxymethyl)cyclopentane-1,2,4-triol  ligand  22  10  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FE0
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
 FE0  C1   C  CH2   0  -0.150  -18.5979   7.8260  25.4782
 FE0  C2   C  CH1   0  -0.323  -19.9076   8.3779  26.0082
 FE0  C3   C  CH1   0   0.059  -21.0483   7.3813  26.1618
 FE0  C5   C  CH2   0  -0.517  -21.3918   9.2983  27.6412
 FE0  C4   C  CH1   0   0.037  -22.1421   8.2031  26.8489
 FE0  C6   C  CH1   0   0.036  -19.8949   9.0903  27.3585
 FE0  O7   O  OH1   0  -0.664  -18.2048   6.6636  26.1705
 FE0  O8   O  OH1   0  -0.674  -21.4163   6.8452  24.9140
 FE0  O9   O  OH1   0  -0.666  -19.2769   8.2595  28.3170
 FE0  O10  O  OH1   0  -0.680  -22.9560   7.3514  27.6247
 FE0  H1   H  HCH2  0   0.202  -18.7292   7.6164  24.4097
 FE0  H2   H  HCH2  0   0.195  -17.8347   8.6144  25.5453
 FE0  H3   H  HCH1  0   0.246  -20.2246   9.1376  25.2805
 FE0  H4   H  HCH1  0   0.208  -20.7368   6.5840  26.8494
 FE0  H5   H  HCH2  0   0.240  -21.6991  10.2881  27.2995
 FE0  H6   H  HCH2  0   0.243  -21.6125   9.2510  28.7107
 FE0  H7   H  HCH1  0   0.204  -22.7379   8.6831  26.0603
 FE0  H8   H  HCH1  0   0.212  -19.3660  10.0499  27.2865
 FE0  H9   H  HOH1  0   0.450  -17.5025   6.2475  25.6637
 FE0  H10  H  HOH1  0   0.449  -22.0351   6.1245  25.0650
 FE0  H11  H  HOH1  0   0.444  -19.3778   8.6791  29.1768
 FE0  H12  H  HOH1  0   0.450  -23.6962   7.8645  27.9622

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
 FE0  O8   C3   single  1.407  0.020  1.407
 FE0  C1   C2   single  1.517  0.020  1.517
 FE0  C1   O7   single  1.409  0.020  1.409
 FE0  C2   C3   single  1.523  0.020  1.523
 FE0  C2   C6   single  1.527  0.020  1.527
 FE0  C3   C4   single  1.531  0.020  1.531
 FE0  C4   C5   single  1.546  0.020  1.546
 FE0  C4   O10  single  1.411  0.020  1.411
 FE0  C6   C5   single  1.538  0.020  1.538
 FE0  C6   O9   single  1.411  0.020  1.411
 FE0  C1   H1   single  0.970  0.020  1.090
 FE0  C1   H2   single  0.970  0.020  1.090
 FE0  C2   H3   single  0.970  0.020  1.090
 FE0  C3   H4   single  0.970  0.020  1.090
 FE0  C5   H5   single  0.970  0.020  1.090
 FE0  C5   H6   single  0.970  0.020  1.090
 FE0  C4   H7   single  0.970  0.020  1.090
 FE0  C6   H8   single  0.970  0.020  1.090
 FE0  O7   H9   single  0.850  0.020  0.980
 FE0  O8   H10  single  0.850  0.020  0.980
 FE0  O9   H11  single  0.850  0.020  0.980
 FE0  O10  H12  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
 FE0  H2   C1   H1   106.24  3.000
 FE0  H2   C1   O7   111.59  3.000
 FE0  H1   C1   O7   110.77  3.000
 FE0  H2   C1   C2   108.49  3.000
 FE0  H1   C1   C2   107.85  3.000
 FE0  O7   C1   C2   111.68  3.000
 FE0  H3   C2   C6   105.40  3.000
 FE0  H3   C2   C3   107.65  3.000
 FE0  C6   C2   C3   102.85  3.000
 FE0  H3   C2   C1   105.62  3.000
 FE0  C6   C2   C1   118.14  3.000
 FE0  C3   C2   C1   116.36  3.000
 FE0  H4   C3   O8   110.66  3.000
 FE0  H4   C3   C4   108.15  3.000
 FE0  O8   C3   C4   114.56  3.000
 FE0  H4   C3   C2   109.02  3.000
 FE0  C4   C3   C2   103.25  3.000
 FE0  O8   C3   C2   110.85  3.000
 FE0  H6   C5   H5   106.78  3.000
 FE0  H6   C5   C6   111.75  3.000
 FE0  H5   C5   C6   109.84  3.000
 FE0  H6   C5   C4   111.89  3.000
 FE0  H5   C5   C4   110.20  3.000
 FE0  C6   C5   C4   106.41  3.000
 FE0  H7   C4   O10  110.22  3.000
 FE0  H7   C4   C5   108.75  3.000
 FE0  O10  C4   C5   115.21  3.000
 FE0  H7   C4   C3   107.45  3.000
 FE0  O10  C4   C3   109.57  3.000
 FE0  C5   C4   C3   105.28  3.000
 FE0  H8   C6   O9   110.38  3.000
 FE0  H8   C6   C5   111.27  3.000
 FE0  O9   C6   C5   112.41  3.000
 FE0  H8   C6   C2   110.72  3.000
 FE0  O9   C6   C2   109.25  3.000
 FE0  C5   C6   C2   102.57  3.000
 FE0  H9   O7   C1   107.58  3.000
 FE0  H10  O8   C3   108.33  3.000
 FE0  H11  O9   C6   107.72  3.000
 FE0  H12  O10  C4   108.36  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
 FE0  chir_01  C2  C1   C3  C6  negativ
 FE0  chir_02  C3  O8   C2  C4  negativ
 FE0  chir_03  C4  O10  C3  C5  positiv
 FE0  chir_04  C6  O9   C2  C5  negativ

