# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 18:49:38 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  31  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  OP    -1  -0.907  -4.6920  -0.4815   1.1916
 I22  P1   P  P      0   1.224  -4.4603   0.0654  -0.2129
 I22  O9   O  O      0  -0.906  -4.5008  -0.9936  -1.3092
 I22  O10  O  OP    -1  -0.898  -5.2000   1.3573  -0.5320
 I22  O7   O  O2     0  -0.656  -2.8450   0.6235  -0.2053
 I22  C7   C  CH2    0  -0.134  -1.8490  -0.3216   0.0284
 I22  C6   C  CH1    0  -0.037  -0.4864   0.3488  -0.0527
 I22  O6   O  OH1    0  -0.673  -0.3692   1.3916   0.9092
 I22  C5   C  CH1    0  -0.006   0.6673  -0.6632   0.0861
 I22  O5   O  OH1    0  -0.659   0.5797  -1.6561  -0.9091
 I22  C4   C  CH1    0  -0.030   2.0460   0.0220   0.0285
 I22  O4   O  OH1    0  -0.693   2.2578   0.9156   1.0938
 I22  C3   C  CH1    0  -0.077   3.1937  -0.9915   0.0912
 I22  O3   O  OH1    0  -0.654   3.1079  -1.8390   1.1960
 I22  C2   C  C      0   0.343   4.5248  -0.2461   0.0631
 I22  O2   O  O      0  -0.383   5.3287  -0.3538   0.9545
 I22  C1   C  CH2    0  -0.258   4.7853   0.6147  -1.1489
 I22  O1   O  OH1    0  -0.660   6.1200   1.0248  -1.1481
 I22  H71  H  HCH2   0   0.169  -1.9492  -0.7868   1.0244
 I22  H72  H  HCH2   0   0.190  -1.8862  -1.1422  -0.6974
 I22  H6   H  HCH1   0   0.224  -0.3921   0.8414  -1.0294
 I22  HO6  H  HOH1   0   0.459  -0.7520   1.0878   1.7410
 I22  H5   H  HCH1   0   0.238   0.5704  -1.1824   1.0459
 I22  HO5  H  HOH1   0   0.448   0.5856  -1.2319  -1.7750
 I22  H4   H  HCH1   0   0.210   2.1039   0.5408  -0.9449
 I22  HO4  H  HOH1   0   0.455   1.4280   1.4071   1.2150
 I22  H3   H  HCH1   0   0.279   3.1531  -1.6228  -0.8018
 I22  HO3  H  HOH1   0   0.445   3.1678  -1.3066   1.9972
 I22  H11  H  HCH2   0   0.236   4.5143   0.0416  -2.0471
 I22  H12  H  HCH2   0   0.246   4.0878   1.4642  -1.1105
 I22  HO1  H  HOH1   0   0.462   6.2445   1.6177  -1.8946

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   deloc   1.525  0.020  1.525
 I22  P1  O9   deloc   1.525  0.020  1.525
 I22  P1  O10  deloc   1.523  0.020  1.523
 I22  P1  O7   single  1.709  0.020  1.709
 I22  O7  C7   single  1.393  0.020  1.393
 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  1.423  0.020  1.423
 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  1.408  0.020  1.408
 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  1.407  0.020  1.407
 I22  C4  C3   single  1.532  0.020  1.532
 I22  C4  H4   single  0.970  0.020  1.090
 I22  O4  HO4  single  0.850  0.020  0.980
 I22  C3  C2   single  1.526  0.020  1.526
 I22  C3  O3   single  1.395  0.020  1.395
 I22  C3  H3   single  0.970  0.020  1.090
 I22  O3  HO3  single  0.850  0.020  0.980
 I22  C2  C1   single  1.509  0.020  1.509
 I22  C2  O2   double  1.205  0.020  1.205
 I22  C1  O1   single  1.396  0.020  1.396
 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  O7   P1  O10  100.55  3.000
 I22  O7   P1  O9   104.78  3.000
 I22  O10  P1  O9   115.20  3.000
 I22  O7   P1  O8   104.87  3.000
 I22  O10  P1  O8   115.05  3.000
 I22  O9   P1  O8   114.15  3.000
 I22  C7   O7  P1   117.07  3.000
 I22  H72  C7  H71  106.20  3.000
 I22  H72  C7  C6   108.98  3.000
 I22  H71  C7  C6   108.37  3.000
 I22  H72  C7  O7   111.88  3.000
 I22  H71  C7  O7   111.86  3.000
 I22  C6   C7  O7   109.43  3.000
 I22  H6   C6  C5   108.09  3.000
 I22  H6   C6  O6   105.39  3.000
 I22  C5   C6  O6   111.02  3.000
 I22  H6   C6  C7   108.79  3.000
 I22  C5   C6  C7   112.11  3.000
 I22  O6   C6  C7   111.15  3.000
 I22  HO6  O6  C6   108.62  3.000
 I22  H5   C5  C4   108.82  3.000
 I22  H5   C5  O5   106.23  3.000
 I22  C4   C5  O5   110.04  3.000
 I22  H5   C5  C6   108.90  3.000
 I22  C4   C5  C6   111.99  3.000
 I22  O5   C5  C6   110.66  3.000
 I22  HO5  O5  C5   108.90  3.000
 I22  H4   C4  C3   107.91  3.000
 I22  H4   C4  O4   111.18  3.000
 I22  C3   C4  O4   106.04  3.000
 I22  H4   C4  C5   106.78  3.000
 I22  C3   C4  C5   111.99  3.000
 I22  O4   C4  C5   112.89  3.000
 I22  HO4  O4  C4   106.68  3.000
 I22  H3   C3  C2   107.40  3.000
 I22  H3   C3  O3   107.07  3.000
 I22  C2   C3  O3   111.41  3.000
 I22  H3   C3  C4   108.68  3.000
 I22  O3   C3  C4   112.84  3.000
 I22  C2   C3  C4   109.24  3.000
 I22  HO3  O3  C3   108.59  3.000
 I22  C1   C2  O2   121.99  3.000
 I22  O2   C2  C3   121.64  3.000
 I22  C1   C2  C3   116.36  3.000
 I22  H12  C1  H11  105.96  3.000
 I22  H12  C1  O1   112.29  3.000
 I22  H11  C1  O1   112.91  3.000
 I22  H12  C1  C2   107.64  3.000
 I22  H11  C1  C2   108.43  3.000
 I22  O1   C1  C2   109.39  3.000
 I22  HO1  O1  C1   107.73  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   177.96  30.0  3
 I22  Var_02  O1  C1  C2  C3  -169.10  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

