# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 18:02:10 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1
#
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
 P0S  P0S  2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone  ligand  30  24  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P0S
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
 P0S  O12  O  O     0  -0.650   1.7480   1.0519   1.8555
 P0S  O13  O  OH1   0  -0.692  -0.4388  -2.5312  -2.2621
 P0S  O14  O  OH1   0  -0.691   0.4207   2.4717  -2.4087
 P0S  O15  O  O2    0  -0.694  -0.6050   1.5520  -0.3921
 P0S  O01  O  O2    0  -0.663  -2.7858   0.7272   0.3330
 P0S  O02  O  O2    0  -0.663   2.8403  -0.6934   0.2637
 P0S  O07  O  O2    0  -0.670  -1.8338  -1.3490  -0.5935
 P0S  O08  O  O2    0  -0.670   1.8409   1.3304  -0.7300
 P0S  O16  O  O2    0  -0.695   0.6156  -1.5356  -0.2927
 P0S  P01  P  P     0   1.500  -1.8517   2.0304   0.5223
 P0S  P02  P  P     0   1.501   1.9181  -1.9873   0.5539
 P0S  P03  P  P     0   1.493  -2.4914  -0.7979   0.7753
 P0S  P04  P  P     0   1.492   2.5424   0.8483   0.6428
 P0S  P05  P  P     0   1.500  -0.6514  -2.4439  -0.7070
 P0S  P06  P  P     0   1.501   0.6646   2.4316  -0.8565
 P0S  H1   H  HOH1  0   0.523  -0.9015  -3.2607  -2.7007
 P0S  H2   H  HOH1  0   0.523   0.9069   3.1618  -2.8843
 P0S  H3   H  HOH1  0   0.521  -3.0189   3.7936   0.0389
 P0S  H4   H  HOH1  0   0.521   3.0389  -3.7772   0.0572
 P0S  H5   H  HOH1  0   0.523   4.4833   1.5646   1.2968
 P0S  H6   H  HOH1  0   0.523  -4.4135  -1.4769   1.5171
 P0S  O03  O  OH1   0  -0.705  -2.5589   3.0756  -0.4208
 P0S  O04  O  O     0  -0.639   1.7011  -2.3127   1.9626
 P0S  O05  O  O     0  -0.638  -1.5436   2.4051   1.9011
 P0S  O06  O  OH1   0  -0.705   2.5606  -3.0673  -0.3963
 P0S  O09  O  O     0  -0.649  -1.6662  -0.9593   1.9734
 P0S  O10  O  OH1   0  -0.692   3.9549   1.5190   0.4857
 P0S  O11  O  OH1   0  -0.692  -3.9158  -1.4560   0.6860
 P0S  O17  O  O     0  -0.657  -0.8421  -3.6658   0.0777
 P0S  O18  O  O     0  -0.658   0.8825   3.6738  -0.1118

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
 P0S  O17  P05  double  1.465  0.020  1.465
 P0S  O05  P01  double  1.462  0.020  1.462
 P0S  P05  O13  single  1.572  0.020  1.572
 P0S  P05  O16  single  1.613  0.020  1.613
 P0S  P05  O07  single  1.615  0.020  1.615
 P0S  O12  P04  double  1.464  0.020  1.464
 P0S  O16  P02  single  1.618  0.020  1.618
 P0S  O04  P02  double  1.462  0.020  1.462
 P0S  O07  P03  single  1.615  0.020  1.615
 P0S  P01  O15  single  1.618  0.020  1.618
 P0S  P01  O03  single  1.575  0.020  1.575
 P0S  P01  O01  single  1.614  0.020  1.614
 P0S  P04  O08  single  1.615  0.020  1.615
 P0S  P04  O02  single  1.615  0.020  1.615
 P0S  P04  O10  single  1.572  0.020  1.572
 P0S  O08  P06  single  1.616  0.020  1.616
 P0S  P02  O02  single  1.615  0.020  1.615
 P0S  P02  O06  single  1.575  0.020  1.575
 P0S  O15  P06  single  1.613  0.020  1.613
 P0S  O18  P06  double  1.465  0.020  1.465
 P0S  P06  O14  single  1.572  0.020  1.572
 P0S  P03  O01  single  1.615  0.020  1.615
 P0S  P03  O09  double  1.464  0.020  1.464
 P0S  P03  O11  single  1.572  0.020  1.572
 P0S  O13  H1   single  0.850  0.020  0.980
 P0S  O14  H2   single  0.850  0.020  0.980
 P0S  O03  H3   single  0.850  0.020  0.980
 P0S  O06  H4   single  0.850  0.020  0.980
 P0S  O10  H5   single  0.850  0.020  0.980
 P0S  O11  H6   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
 P0S  H1   O13  P05  115.15  3.000
 P0S  H2   O14  P06  115.15  3.000
 P0S  P06  O15  P01  127.44  3.000
 P0S  P03  O01  P01  128.66  3.000
 P0S  P04  O02  P02  128.11  3.000
 P0S  P05  O07  P03  126.07  3.000
 P0S  P06  O08  P04  125.87  3.000
 P0S  P05  O16  P02  127.56  3.000
 P0S  O05  P01  O03  119.29  3.000
 P0S  O03  P01  O01  101.87  3.000
 P0S  O05  P01  O01  116.07  3.000
 P0S  O01  P01  O15   98.10  3.000
 P0S  O03  P01  O15  101.75  3.000
 P0S  O05  P01  O15  116.51  3.000
 P0S  O16  P02  O06  101.78  3.000
 P0S  O06  P02  O04  119.28  3.000
 P0S  O16  P02  O04  116.54  3.000
 P0S  O06  P02  O02  102.00  3.000
 P0S  O04  P02  O02  115.86  3.000
 P0S  O16  P02  O02   98.16  3.000
 P0S  O11  P03  O09  120.75  3.000
 P0S  O11  P03  O07  100.25  3.000
 P0S  O09  P03  O07  115.24  3.000
 P0S  O11  P03  O01  102.40  3.000
 P0S  O09  P03  O01  115.54  3.000
 P0S  O07  P03  O01   99.46  3.000
 P0S  O10  P04  O08  100.25  3.000
 P0S  O10  P04  O02  102.60  3.000
 P0S  O08  P04  O02   99.53  3.000
 P0S  O10  P04  O12  120.74  3.000
 P0S  O02  P04  O12  115.29  3.000
 P0S  O08  P04  O12  115.27  3.000
 P0S  O17  P05  O16  115.75  3.000
 P0S  O16  P05  O07  100.09  3.000
 P0S  O17  P05  O07  115.63  3.000
 P0S  O07  P05  O13  101.90  3.000
 P0S  O16  P05  O13  100.32  3.000
 P0S  O17  P05  O13  120.09  3.000
 P0S  O18  P06  O08  115.45  3.000
 P0S  O18  P06  O15  115.67  3.000
 P0S  O08  P06  O15  100.30  3.000
 P0S  O18  P06  O14  120.24  3.000
 P0S  O15  P06  O14  100.14  3.000
 P0S  O08  P06  O14  101.98  3.000
 P0S  H3   O03  P01  114.89  3.000
 P0S  H4   O06  P02  114.93  3.000
 P0S  H5   O10  P04  115.24  3.000
 P0S  H6   O11  P03  115.20  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
 P0S  chir_01  P01  O15  O03  O01  both
 P0S  chir_02  P02  O04  O02  O06  both
 P0S  chir_03  P03  O01  O09  O11  both
 P0S  chir_04  P04  O08  O02  O10  both
 P0S  chir_05  P05  O13  O16  O07  both
 P0S  chir_06  P06  O15  O18  O14  both

