# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:04:12 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  24  24  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.762   2.8547   0.9208   2.2720
 P0S  O13  O  OP  -1  -0.823  -0.8553  -4.0568  -0.5653
 P0S  O14  O  OP  -1  -0.861   0.8810   4.0398  -0.5755
 P0S  O15  O  O2   0  -0.752  -0.0657   1.6804  -0.8122
 P0S  O01  O  O2   0  -0.727  -1.8034   0.4339   0.4877
 P0S  O02  O  O2   0  -0.669   1.7506  -0.4238   0.4724
 P0S  O07  O  O2   0  -0.564  -2.2139  -2.0365  -0.0374
 P0S  O08  O  O2   0  -0.773   2.2375   2.0478   0.0400
 P0S  O16  O  O2   0  -0.717   0.0866  -1.7091  -0.8617
 P0S  P01  P  P    0   1.313  -1.6843   1.4271  -0.8148
 P0S  P02  P  P    0   1.337   1.6899  -1.3896  -0.8524
 P0S  P03  P  P    0   1.316  -2.8937  -0.7561   0.7298
 P0S  P04  P  P    0   1.337   2.8616   0.7276   0.7886
 P0S  P05  P  P    0   1.327  -0.7318  -2.7311   0.1241
 P0S  P06  P  P    0   1.320   0.7462   2.7334   0.1470
 P0S  O04  O  O    0  -0.756   2.4520  -2.6489  -0.5669
 P0S  O05  O  O    0  -0.692  -2.3893   2.7102  -0.4880
 P0S  O06  O  OP  -1  -0.795   1.9797  -0.6157  -2.0977
 P0S  O09  O  O    0  -0.775  -2.9244  -0.9941   2.2067
 P0S  O10  O  OP  -1  -0.882   4.1465   0.4317   0.0769
 P0S  O11  O  OP  -1  -0.914  -4.1663  -0.4779  -0.0090
 P0S  O17  O  O    0  -0.892  -0.2455  -2.6531   1.5320
 P0S  O18  O  O    0  -0.749   0.2399   2.6848   1.5501
 P0S  O03  O  OP  -1  -0.848  -1.9947   0.7025  -2.0837

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  deloc   1.492  0.020  1.492
 P0S  O05  P01  deloc   1.500  0.020  1.500
 P0S  P05  O13  deloc   1.499  0.020  1.499
 P0S  P05  O16  single  1.639  0.020  1.639
 P0S  P05  O07  single  1.645  0.020  1.645
 P0S  O12  P04  deloc   1.496  0.020  1.496
 P0S  O16  P02  single  1.635  0.020  1.635
 P0S  O04  P02  deloc   1.499  0.020  1.499
 P0S  O07  P03  single  1.640  0.020  1.640
 P0S  P01  O15  single  1.638  0.020  1.638
 P0S  P01  O03  deloc   1.494  0.020  1.494
 P0S  P01  O01  single  1.642  0.020  1.642
 P0S  P04  O08  single  1.641  0.020  1.641
 P0S  P04  O02  single  1.631  0.020  1.631
 P0S  P04  O10  deloc   1.498  0.020  1.498
 P0S  O08  P06  single  1.645  0.020  1.645
 P0S  P02  O02  single  1.641  0.020  1.641
 P0S  P02  O06  deloc   1.495  0.020  1.495
 P0S  O15  P06  single  1.640  0.020  1.640
 P0S  O18  P06  deloc   1.492  0.020  1.492
 P0S  P06  O14  deloc   1.499  0.020  1.499
 P0S  P03  O01  single  1.632  0.020  1.632
 P0S  P03  O09  deloc   1.496  0.020  1.496
 P0S  P03  O11  deloc   1.498  0.020  1.498

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  P06  O15  P01  126.12  3.000
 P0S  P03  O01  P01  127.38  3.000
 P0S  P04  O02  P02  126.68  3.000
 P0S  P05  O07  P03  131.09  3.000
 P0S  P06  O08  P04  130.58  3.000
 P0S  P05  O16  P02  127.46  3.000
 P0S  O05  P01  O03  120.16  3.000
 P0S  O03  P01  O01  111.42  3.000
 P0S  O05  P01  O01  108.08  3.000
 P0S  O01  P01  O15   99.43  3.000
 P0S  O03  P01  O15  106.36  3.000
 P0S  O05  P01  O15  109.38  3.000
 P0S  O16  P02  O06  106.65  3.000
 P0S  O06  P02  O04  119.67  3.000
 P0S  O16  P02  O04  109.60  3.000
 P0S  O06  P02  O02  111.15  3.000
 P0S  O04  P02  O02  108.78  3.000
 P0S  O16  P02  O02   98.97  3.000
 P0S  O11  P03  O09  119.94  3.000
 P0S  O11  P03  O07  105.45  3.000
 P0S  O09  P03  O07  110.24  3.000
 P0S  O11  P03  O01  111.04  3.000
 P0S  O09  P03  O01  106.03  3.000
 P0S  O07  P03  O01  102.88  3.000
 P0S  O10  P04  O08  105.57  3.000
 P0S  O10  P04  O02  110.65  3.000
 P0S  O08  P04  O02  102.74  3.000
 P0S  O10  P04  O12  120.03  3.000
 P0S  O02  P04  O12  106.28  3.000
 P0S  O08  P04  O12  110.29  3.000
 P0S  O17  P05  O16  111.86  3.000
 P0S  O16  P05  O07   97.33  3.000
 P0S  O17  P05  O07  111.37  3.000
 P0S  O07  P05  O13  104.72  3.000
 P0S  O16  P05  O13  108.42  3.000
 P0S  O17  P05  O13  120.47  3.000
 P0S  O18  P06  O08  110.81  3.000
 P0S  O18  P06  O15  111.17  3.000
 P0S  O08  P06  O15   98.23  3.000
 P0S  O18  P06  O14  120.80  3.000
 P0S  O15  P06  O14  108.80  3.000
 P0S  O08  P06  O14  104.50  3.000

