# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:07:14 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: [(2R,3S)-3-carboxy-1,5-dihydroxy-1,5-dioxo-pentan-2-yl]oxycalcium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H]([C@@H](O[Ca])C(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
 ICA  ICA  '[(2R,3S)-3-carboxy-1,5-dihydroxy-1,5-dioxo-pentan-2-yl]oxycalcium'  ligand  21  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ICA
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
 ICA  C1   C   C     0   0.175  -83.9163  -66.2091   3.1485
 ICA  C2   C   CH1   0   0.067  -83.9209  -65.4327   1.8274
 ICA  C3   C   CH1   0  -0.382  -83.2089  -64.0415   1.9573
 ICA  C4   C   CH2   0  -0.562  -83.3287  -63.3140   0.6210
 ICA  C5   C   C     0   0.538  -82.6306  -61.9876   0.4981
 ICA  C6   C   C     0   0.559  -81.7893  -64.1444   2.4405
 ICA  O1   O   O     0  -0.567  -84.4754  -65.8103   4.1931
 ICA  O2   O   OH1   0  -0.729  -82.5390  -66.7831   3.2996
 ICA  O3   O   O     0  -0.454  -82.3378  -61.4762  -0.5554
 ICA  O4   O   OH1   0  -0.590  -82.3881  -61.4112   1.6701
 ICA  O5   O   O     0  -0.461  -81.4356  -63.9608   3.5805
 ICA  O6   O   OH1   0  -0.594  -80.9292  -64.4374   1.4666
 ICA  O7   O   OC2   0  -0.723  -83.4380  -66.1894   0.7843
 ICA  CA   CA  CA    0   1.288  -83.0894  -68.0889   1.5620
 ICA  H2   H   HCH1  0   0.183  -84.9814  -65.1532   1.6755
 ICA  H3   H   HCH1  0   0.259  -83.7567  -63.4952   2.7282
 ICA  H41  H   HCH2  0   0.282  -82.9873  -63.9476  -0.1962
 ICA  H42  H   HCH2  0   0.288  -84.3913  -63.1262   0.4289
 ICA  HO2  H   HOH1  0   0.468  -82.4110  -66.9866   4.2350
 ICA  HO4  H   HOH1  0   0.481  -81.9430  -60.5606   1.5363
 ICA  HO6  H   HOH1  0   0.472  -80.0325  -64.4770   1.8312

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
 ICA  C1  C2   single  1.532  0.020  1.532
 ICA  C1  O1   double  1.250  0.020  1.250
 ICA  C1  O2   single  1.500  0.020  1.500
 ICA  C2  C3   single  1.568  0.020  1.568
 ICA  C2  O7   single  1.376  0.020  1.376
 ICA  C2  H2   single  0.970  0.020  1.090
 ICA  C3  C4   single  1.526  0.020  1.526
 ICA  C3  C6   single  1.503  0.020  1.503
 ICA  C3  H3   single  0.970  0.020  1.090
 ICA  C4  C5   single  1.504  0.020  1.504
 ICA  C4  H41  single  0.970  0.020  1.090
 ICA  C4  H42  single  0.970  0.020  1.090
 ICA  C5  O3   double  1.207  0.020  1.207
 ICA  C5  O4   single  1.328  0.020  1.328
 ICA  C6  O5   double  1.208  0.020  1.208
 ICA  C6  O6   single  1.332  0.020  1.332
 ICA  O2  HO2  single  0.850  0.020  0.980
 ICA  O4  HO4  single  0.850  0.020  0.980
 ICA  O6  HO6  single  0.850  0.020  0.980
 ICA  O7  CA   single  2.082  0.020  2.082

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
 ICA  O2   C1  O1   116.66  3.000
 ICA  O2   C1  C2   106.47  3.000
 ICA  O1   C1  C2   123.88  3.000
 ICA  H2   C2  O7   111.77  3.000
 ICA  H2   C2  C3   102.85  3.000
 ICA  O7   C2  C3   113.03  3.000
 ICA  H2   C2  C1   104.42  3.000
 ICA  O7   C2  C1   111.95  3.000
 ICA  C3   C2  C1   112.13  3.000
 ICA  H3   C3  C6   106.33  3.000
 ICA  H3   C3  C4   109.89  3.000
 ICA  C6   C3  C4   112.85  3.000
 ICA  H3   C3  C2   105.93  3.000
 ICA  C6   C3  C2   113.25  3.000
 ICA  C4   C3  C2   108.34  3.000
 ICA  H42  C4  H41  105.79  3.000
 ICA  H42  C4  C5   106.53  3.000
 ICA  H41  C4  C5   107.83  3.000
 ICA  H42  C4  C3   108.14  3.000
 ICA  H41  C4  C3   110.80  3.000
 ICA  C5   C4  C3   117.10  3.000
 ICA  O4   C5  O3   122.81  3.000
 ICA  O4   C5  C4   113.28  3.000
 ICA  O3   C5  C4   123.89  3.000
 ICA  O6   C6  O5   122.32  3.000
 ICA  O6   C6  C3   112.95  3.000
 ICA  O5   C6  C3   124.72  3.000
 ICA  HO2  O2  C1   107.45  3.000
 ICA  HO4  O4  C5   110.05  3.000
 ICA  HO6  O6  C6   109.36  3.000
 ICA  CA   O7  C2   106.10  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
 ICA  Var_01  O3  C5  C4  C3  159.69  30.0  3

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
 ICA  chir_01  C2  C1  C3  O7  negativ
 ICA  chir_02  C3  C2  C4  C6  positiv

