# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:57:31 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 7-O-phosphono-D-altro-hept-2-ulose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(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
 I22  I22  7-O-phosphono-D-altro-hept-2-ulose  ligand  33  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I22
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
 I22  O8    O  OH1   0  -0.716  -3.3832   1.6804   0.9679
 I22  P1    P  P     0   1.451  -4.1440   0.4286   0.3628
 I22  O9    O  O     0  -0.864  -4.6175  -0.5748   1.3401
 I22  O10   O  OH1   0  -0.633  -5.2720   1.1118  -0.5312
 I22  O7    O  O2    0  -0.618  -3.1748  -0.1559  -0.7810
 I22  C7    C  CH2   0  -0.159  -2.0108  -0.9148  -0.4400
 I22  C6    C  CH1   0  -0.013  -0.7605  -0.0503  -0.4955
 I22  O6    O  OH1   0  -0.680  -0.8885   1.0166   0.4317
 I22  C5    C  CH1   0  -0.029   0.4800  -0.9260  -0.2353
 I22  O5    O  OH1   0  -0.630   0.6434  -1.8397  -1.2882
 I22  C4    C  CH1   0  -0.047   1.7533  -0.0878  -0.0086
 I22  O4    O  OH1   0  -0.631   1.6362   0.6904   1.1711
 I22  C3    C  CH1   0  -0.088   3.0079  -0.9577   0.0704
 I22  O3    O  OH1   0  -0.594   2.8668  -1.8647   1.1230
 I22  C2    C  C     0   0.375   4.2505  -0.1014   0.2687
 I22  O2    O  O     0  -0.435   5.0126  -0.3520   1.1706
 I22  C1    C  CH2   0  -0.321   4.4945   1.0057  -0.7189
 I22  O1    O  OH1   0  -0.723   5.8101   1.4497  -0.5987
 I22  HO8   H  HOH1  0   0.493  -2.3957   1.5774   0.8887
 I22  HO10  H  HOH1  0   0.536  -6.1384   0.6952  -0.4392
 I22  H71   H  HCH2  0   0.240  -2.1126  -1.3686   0.5512
 I22  H72   H  HCH2  0   0.232  -1.9371  -1.7210  -1.1682
 I22  H6    H  HCH1  0   0.282  -0.6692   0.3760  -1.5048
 I22  HO6   H  HOH1  0   0.431  -0.0757   1.1029   0.9640
 I22  H5    H  HCH1  0   0.243   0.3059  -1.5297   0.6626
 I22  HO5   H  HOH1  0   0.448   0.7511  -1.3559  -2.1155
 I22  H4    H  HCH1  0   0.235   1.8590   0.6223  -0.8359
 I22  HO4   H  HOH1  0   0.436   1.7051   0.0964   1.9317
 I22  H3    H  HCH1  0   0.287   3.1440  -1.4758  -0.8902
 I22  HO3   H  HOH1  0   0.449   3.6863  -1.8492   1.6382
 I22  H11   H  HCH2  0   0.307   4.2546   0.6328  -1.7251
 I22  H12   H  HCH2  0   0.290   3.7614   1.7984  -0.5056
 I22  HO1   H  HOH1  0   0.448   5.9165   2.2148  -1.1714

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
 I22  O8   P1    single  1.585  0.020  1.585
 I22  O8   HO8   single  0.850  0.020  0.980
 I22  P1   O9    double  1.479  0.020  1.479
 I22  P1   O10   single  1.593  0.020  1.593
 I22  P1   O7    single  1.609  0.020  1.609
 I22  O10  HO10  single  0.850  0.020  0.980
 I22  O7   C7    single  1.431  0.020  1.431
 I22  C7   C6    single  1.521  0.020  1.521
 I22  C7   H71   single  0.970  0.020  1.090
 I22  C7   H72   single  0.970  0.020  1.090
 I22  C6   O6    single  1.419  0.020  1.419
 I22  C6   C5    single  1.541  0.020  1.541
 I22  C6   H6    single  0.970  0.020  1.090
 I22  O6   HO6   single  0.850  0.020  0.980
 I22  C5   O5    single  1.404  0.020  1.404
 I22  C5   C4    single  1.541  0.020  1.541
 I22  C5   H5    single  0.970  0.020  1.090
 I22  O5   HO5   single  0.850  0.020  0.980
 I22  C4   O4    single  1.418  0.020  1.418
 I22  C4   C3    single  1.529  0.020  1.529
 I22  C4   H4    single  0.970  0.020  1.090
 I22  O4   HO4   single  0.850  0.020  0.980
 I22  C3   C2    single  1.522  0.020  1.522
 I22  C3   O3    single  1.397  0.020  1.397
 I22  C3   H3    single  0.970  0.020  1.090
 I22  O3   HO3   single  0.850  0.020  0.980
 I22  C2   C1    single  1.503  0.020  1.503
 I22  C2   O2    double  1.207  0.020  1.207
 I22  C1   O1    single  1.394  0.020  1.394
 I22  C1   H11   single  0.970  0.020  1.090
 I22  C1   H12   single  0.970  0.020  1.090
 I22  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
 I22  HO8   O8   P1   111.34  3.000
 I22  O7    P1   O10  100.57  3.000
 I22  O7    P1   O9   114.59  3.000
 I22  O10   P1   O9   115.79  3.000
 I22  O7    P1   O8   105.61  3.000
 I22  O10   P1   O8   102.44  3.000
 I22  O9    P1   O8   115.94  3.000
 I22  HO10  O10  P1   113.38  3.000
 I22  C7    O7   P1   120.88  3.000
 I22  H72   C7   H71  107.75  3.000
 I22  H72   C7   C6   109.92  3.000
 I22  H71   C7   C6   110.18  3.000
 I22  H72   C7   O7   106.76  3.000
 I22  H71   C7   O7   111.10  3.000
 I22  C6    C7   O7   111.01  3.000
 I22  H6    C6   C5   107.97  3.000
 I22  H6    C6   O6   108.40  3.000
 I22  C5    C6   O6   112.93  3.000
 I22  H6    C6   C7   108.79  3.000
 I22  C5    C6   C7   109.43  3.000
 I22  O6    C6   C7   109.22  3.000
 I22  HO6   O6   C6   110.36  3.000
 I22  H5    C5   C4   108.08  3.000
 I22  H5    C5   O5   105.93  3.000
 I22  C4    C5   O5   111.61  3.000
 I22  H5    C5   C6   108.88  3.000
 I22  C4    C5   C6   112.39  3.000
 I22  O5    C5   C6   109.70  3.000
 I22  HO5   O5   C5   109.27  3.000
 I22  H4    C4   C3   109.19  3.000
 I22  H4    C4   O4   106.29  3.000
 I22  C3    C4   O4   109.70  3.000
 I22  H4    C4   C5   108.74  3.000
 I22  C3    C4   C5   112.09  3.000
 I22  O4    C4   C5   110.65  3.000
 I22  HO4   O4   C4   108.13  3.000
 I22  H3    C3   C2   106.13  3.000
 I22  H3    C3   O3   111.40  3.000
 I22  C2    C3   O3   110.46  3.000
 I22  H3    C3   C4   108.94  3.000
 I22  O3    C3   C4   109.00  3.000
 I22  C2    C3   C4   110.89  3.000
 I22  HO3   O3   C3   107.77  3.000
 I22  C1    C2   O2   122.77  3.000
 I22  O2    C2   C3   119.74  3.000
 I22  C1    C2   C3   117.46  3.000
 I22  H12   C1   H11  106.04  3.000
 I22  H12   C1   O1   112.49  3.000
 I22  H11   C1   O1   113.14  3.000
 I22  H12   C1   C2   107.15  3.000
 I22  H11   C1   C2   108.42  3.000
 I22  O1    C1   C2   109.34  3.000
 I22  HO1   O1   C1   107.85  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
 I22  Var_01  C6  C7  O7  P1   -99.38  30.0  3
 I22  Var_02  O1  C1  C2  C3  -164.92  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
 I22  chir_01  C6  C7  O6  C5  negativ
 I22  chir_02  C5  O5  C6  C4  positiv
 I22  chir_03  C4  O4  C5  C3  positiv
 I22  chir_04  C3  O3  C4  C2  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
 I22  plan-1  C3  0.020
 I22  plan-1  C2  0.020
 I22  plan-1  O2  0.020
 I22  plan-1  C1  0.020

