# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 15:10:03 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)C[P](O)(O)=O)[C@@H]1O[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
 4WZ  4WZ  '{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)'  ligand  54  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4WZ
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
 4WZ  C1   C  CH1    0   0.023   1.2294  -0.1585   0.4440
 4WZ  C2   C  CH1    0   0.072   1.1516  -1.6478   0.1069
 4WZ  C3   C  CH1    0   0.069  -0.1765  -2.1979   0.6377
 4WZ  C4   C  CH1    0   0.150  -1.3455  -1.4946  -0.0635
 4WZ  C5   C  CH1    0   0.069  -1.2750  -0.0012   0.3091
 4WZ  C6   C  CH1    0   0.035   0.0537   0.6317  -0.1422
 4WZ  O55  O  O      0  -0.934  -4.8953   4.7680   0.7642
 4WZ  PB5  P  P      0   1.134  -5.4194   3.8005  -0.3050
 4WZ  O65  O  OP    -1  -0.968  -6.6369   2.9872   0.1612
 4WZ  O75  O  OP    -1  -0.927  -5.6501   4.4825  -1.6683
 4WZ  CB5  C  CH2    0  -0.968  -4.0621   2.5901  -0.6640
 4WZ  O25  O  OP    -1  -0.858  -4.6009   0.4721   1.0070
 4WZ  O35  O  O      0  -0.800  -2.8695   2.1716   1.8034
 4WZ  O15  O  O2     0  -0.662  -2.3394   0.7043  -0.2583
 4WZ  O16  O  O2     0  -0.634   0.1163   1.9640   0.2675
 4WZ  PA6  P  P      0   1.163   0.3073   3.2450  -0.8061
 4WZ  O46  O  OP    -1  -0.869   1.7257   3.1745  -1.3758
 4WZ  O36  O  O      0  -0.858  -0.7515   3.0882  -1.9005
 4WZ  O26  O  OP    -1  -1.013   0.0898   4.4429   0.1206
 4WZ  O14  O  O2     0  -0.623  -2.5725  -2.0357   0.3122
 4WZ  PA4  P  P      0   1.233  -3.5923  -2.6866  -0.8547
 4WZ  O24  O  OP    -1  -0.953  -2.8259  -3.8421  -1.5045
 4WZ  O44  O  OP    -1  -0.914  -4.7779  -3.1490  -0.0036
 4WZ  O34  O  O      0  -0.874  -3.9215  -1.5875  -1.8653
 4WZ  O13  O  O2     0  -0.625  -0.2446  -3.5843   0.5110
 4WZ  PA3  P  P      0   1.270  -0.0153  -4.5175   1.8806
 4WZ  O43  O  O      0  -0.993   1.2723  -4.0328   2.5510
 4WZ  O33  O  OP    -1  -0.922  -1.2443  -4.3126   2.7715
 4WZ  O23  O  OP    -1  -0.938   0.0796  -5.9256   1.2877
 4WZ  O12  O  O2     0  -0.614   1.2416  -1.8453  -1.2819
 4WZ  PA2  P  P      0   1.161   2.5375  -2.6024  -2.0410
 4WZ  O42  O  OP    -1  -1.017   3.1026  -3.6345  -1.0705
 4WZ  O22  O  OP    -1  -0.951   1.8438  -3.2165  -3.2653
 4WZ  O32  O  O      0  -0.842   3.5310  -1.5076  -2.4345
 4WZ  O11  O  O2     0  -0.563   2.4215   0.3983  -0.0236
 4WZ  PA1  P  P      0   1.243   3.7222   0.6304   0.9508
 4WZ  O21  O  OP    -1  -0.830   3.3811   1.6502   2.0194
 4WZ  O31  O  O      0  -0.907   4.2252  -0.7022   1.4659
 4WZ  CB1  C  CH2    0  -0.983   4.7954   1.3334  -0.3307
 4WZ  PB1  P  P      0   1.100   6.4462   2.0265   0.1556
 4WZ  O61  O  OP    -1  -0.952   6.1628   3.2589   1.0268
 4WZ  O71  O  O      0  -0.734   7.1921   0.9119   0.9027
 4WZ  O51  O  OP    -1  -1.058   7.1129   2.3939  -1.1857
 4WZ  H1   H  HCH1   0   0.220   1.1559  -0.0735   1.5433
 4WZ  H2   H  HCH1   0   0.160   1.9635  -2.1617   0.6269
 4WZ  H3   H  HCH1   0   0.153  -0.2292  -1.9110   1.7027
 4WZ  H4   H  HCH1   0   0.071  -1.1970  -1.5906  -1.1458
 4WZ  H5   H  HCH1   0   0.181  -1.3132   0.0692   1.4103
 4WZ  H6   H  HCH1   0   0.184   0.1061   0.5497  -1.2376
 4WZ  H9   H  HCH2   0   0.227  -4.3838   1.9602  -1.5033
 4WZ  H10  H  HCH2   0   0.202  -3.1626   3.1080  -1.0090
 4WZ  H21  H  HCH2   0   0.235   4.9161   0.5436  -1.0814
 4WZ  H22  H  HCH2   0   0.146   4.1989   2.1111  -0.8191
 4WZ  PA5  P  P      0   1.285  -3.5102   1.4510   0.6370

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
 4WZ  O32  PA2  deloc   1.530  0.020  1.530
 4WZ  O71  PB1  deloc   1.535  0.020  1.535
 4WZ  O42  PA2  deloc   1.525  0.020  1.525
 4WZ  O22  PA2  deloc   1.535  0.020  1.535
 4WZ  PA2  O12  single  1.682  0.020  1.682
 4WZ  O51  PB1  deloc   1.542  0.020  1.542
 4WZ  CB1  PB1  single  1.855  0.020  1.855
 4WZ  CB1  PA1  single  1.813  0.020  1.813
 4WZ  PB1  O61  deloc   1.536  0.020  1.536
 4WZ  O31  PA1  deloc   1.515  0.020  1.515
 4WZ  PA1  O11  single  1.642  0.020  1.642
 4WZ  PA1  O21  deloc   1.516  0.020  1.516
 4WZ  O12  C2   single  1.406  0.020  1.406
 4WZ  O11  C1   single  1.396  0.020  1.396
 4WZ  O36  PA6  deloc   1.531  0.020  1.531
 4WZ  C2   C1   single  1.529  0.020  1.529
 4WZ  C2   C3   single  1.532  0.020  1.532
 4WZ  C1   C6   single  1.533  0.020  1.533
 4WZ  O43  PA3  deloc   1.530  0.020  1.530
 4WZ  O33  PA3  deloc   1.532  0.020  1.532
 4WZ  O46  PA6  deloc   1.530  0.020  1.530
 4WZ  O13  PA3  single  1.673  0.020  1.673
 4WZ  O13  C3   single  1.394  0.020  1.394
 4WZ  PA6  O16  single  1.682  0.020  1.682
 4WZ  PA6  O26  deloc   1.530  0.020  1.530
 4WZ  PA3  O23  deloc   1.531  0.020  1.531
 4WZ  C3   C4   single  1.534  0.020  1.534
 4WZ  C6   O16  single  1.395  0.020  1.395
 4WZ  C6   C5   single  1.539  0.020  1.539
 4WZ  C4   C5   single  1.541  0.020  1.541
 4WZ  C4   O14  single  1.393  0.020  1.393
 4WZ  C5   O15  single  1.397  0.020  1.397
 4WZ  O15  PA5  single  1.652  0.020  1.652
 4WZ  O34  PA4  deloc   1.529  0.020  1.529
 4WZ  O14  PA4  single  1.681  0.020  1.681
 4WZ  O24  PA4  deloc   1.531  0.020  1.531
 4WZ  PA4  O44  deloc   1.531  0.020  1.531
 4WZ  O35  PA5  deloc   1.513  0.020  1.513
 4WZ  PA5  O25  deloc   1.512  0.020  1.512
 4WZ  PA5  CB5  single  1.815  0.020  1.815
 4WZ  CB5  PB5  single  1.854  0.020  1.854
 4WZ  O55  PB5  deloc   1.534  0.020  1.534
 4WZ  PB5  O75  deloc   1.542  0.020  1.542
 4WZ  PB5  O65  deloc   1.537  0.020  1.537
 4WZ  C1   H1   single  0.970  0.020  1.090
 4WZ  C2   H2   single  0.970  0.020  1.090
 4WZ  C3   H3   single  0.970  0.020  1.090
 4WZ  C4   H4   single  0.970  0.020  1.090
 4WZ  C5   H5   single  0.970  0.020  1.090
 4WZ  C6   H6   single  0.970  0.020  1.090
 4WZ  CB5  H9   single  0.970  0.020  1.090
 4WZ  CB5  H10  single  0.970  0.020  1.090
 4WZ  CB1  H21  single  0.970  0.020  1.090
 4WZ  CB1  H22  single  0.970  0.020  1.090

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
 4WZ  H1   C1   O11  111.05  3.000
 4WZ  H1   C1   C6   106.84  3.000
 4WZ  O11  C1   C6   108.73  3.000
 4WZ  H1   C1   C2   106.91  3.000
 4WZ  C6   C1   C2   112.25  3.000
 4WZ  O11  C1   C2   110.98  3.000
 4WZ  H2   C2   O12  110.89  3.000
 4WZ  H2   C2   C3   108.08  3.000
 4WZ  O12  C2   C3   110.32  3.000
 4WZ  H2   C2   C1   108.38  3.000
 4WZ  C3   C2   C1   108.50  3.000
 4WZ  O12  C2   C1   110.57  3.000
 4WZ  H3   C3   O13  110.11  3.000
 4WZ  H3   C3   C4   106.58  3.000
 4WZ  O13  C3   C4   112.16  3.000
 4WZ  H3   C3   C2   106.39  3.000
 4WZ  C4   C3   C2   109.73  3.000
 4WZ  O13  C3   C2   111.58  3.000
 4WZ  H4   C4   O14  110.58  3.000
 4WZ  H4   C4   C5   108.49  3.000
 4WZ  O14  C4   C5   110.59  3.000
 4WZ  H4   C4   C3   107.93  3.000
 4WZ  O14  C4   C3   111.72  3.000
 4WZ  C5   C4   C3   107.39  3.000
 4WZ  H5   C5   O15  110.27  3.000
 4WZ  H5   C5   C6   107.22  3.000
 4WZ  O15  C5   C6   109.32  3.000
 4WZ  H5   C5   C4   107.54  3.000
 4WZ  O15  C5   C4   110.87  3.000
 4WZ  C6   C5   C4   111.54  3.000
 4WZ  H6   C6   O16  111.20  3.000
 4WZ  H6   C6   C5   107.61  3.000
 4WZ  O16  C6   C5   110.20  3.000
 4WZ  H6   C6   C1   107.81  3.000
 4WZ  C5   C6   C1   109.75  3.000
 4WZ  O16  C6   C1   110.21  3.000
 4WZ  CB5  PB5  O75  103.14  3.000
 4WZ  O75  PB5  O65  112.57  3.000
 4WZ  CB5  PB5  O65  107.06  3.000
 4WZ  O65  PB5  O55  113.14  3.000
 4WZ  O75  PB5  O55  112.85  3.000
 4WZ  CB5  PB5  O55  107.26  3.000
 4WZ  H10  CB5  H9   105.76  3.000
 4WZ  H10  CB5  PA5  105.85  3.000
 4WZ  H9   CB5  PA5  106.09  3.000
 4WZ  H10  CB5  PB5  110.73  3.000
 4WZ  H9   CB5  PB5  107.95  3.000
 4WZ  PA5  CB5  PB5  119.58  3.000
 4WZ  PA5  O15  C5   123.23  3.000
 4WZ  PA6  O16  C6   123.01  3.000
 4WZ  O26  PA6  O36  114.51  3.000
 4WZ  O26  PA6  O46  113.16  3.000
 4WZ  O36  PA6  O46  111.73  3.000
 4WZ  O26  PA6  O16  101.16  3.000
 4WZ  O46  PA6  O16  107.93  3.000
 4WZ  O36  PA6  O16  107.44  3.000
 4WZ  PA4  O14  C4   119.85  3.000
 4WZ  O34  PA4  O44  114.70  3.000
 4WZ  O44  PA4  O24  113.30  3.000
 4WZ  O34  PA4  O24  111.70  3.000
 4WZ  O44  PA4  O14  101.59  3.000
 4WZ  O24  PA4  O14  106.45  3.000
 4WZ  O34  PA4  O14  108.13  3.000
 4WZ  PA3  O13  C3   118.27  3.000
 4WZ  O23  PA3  O33  113.46  3.000
 4WZ  O23  PA3  O43  114.13  3.000
 4WZ  O33  PA3  O43  112.21  3.000
 4WZ  O23  PA3  O13  101.80  3.000
 4WZ  O33  PA3  O13  106.95  3.000
 4WZ  O43  PA3  O13  107.29  3.000
 4WZ  PA2  O12  C2   123.95  3.000
 4WZ  O32  PA2  O22  112.00  3.000
 4WZ  O22  PA2  O42  113.83  3.000
 4WZ  O32  PA2  O42  114.04  3.000
 4WZ  O22  PA2  O12  101.06  3.000
 4WZ  O42  PA2  O12  107.63  3.000
 4WZ  O32  PA2  O12  107.12  3.000
 4WZ  PA1  O11  C1   122.28  3.000
 4WZ  CB1  PA1  O31  112.64  3.000
 4WZ  O31  PA1  O21  115.26  3.000
 4WZ  CB1  PA1  O21  111.75  3.000
 4WZ  O21  PA1  O11  109.58  3.000
 4WZ  O31  PA1  O11  109.91  3.000
 4WZ  CB1  PA1  O11   95.99  3.000
 4WZ  H22  CB1  H21  105.44  3.000
 4WZ  H22  CB1  PB1  109.65  3.000
 4WZ  H21  CB1  PB1  110.53  3.000
 4WZ  H22  CB1  PA1  105.55  3.000
 4WZ  H21  CB1  PA1  105.65  3.000
 4WZ  PB1  CB1  PA1  119.09  3.000
 4WZ  O51  PB1  O71  112.71  3.000
 4WZ  O51  PB1  O61  112.46  3.000
 4WZ  O71  PB1  O61  113.34  3.000
 4WZ  O61  PB1  CB1  106.52  3.000
 4WZ  O51  PB1  CB1  104.22  3.000
 4WZ  O71  PB1  CB1  106.78  3.000
 4WZ  O15  PA5  O35  109.44  3.000
 4WZ  O35  PA5  O25  115.17  3.000
 4WZ  O15  PA5  O25  110.56  3.000
 4WZ  O25  PA5  CB5  111.25  3.000
 4WZ  O35  PA5  CB5  112.48  3.000
 4WZ  O15  PA5  CB5   96.36  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
 4WZ  Var_01  CB1  PA1  O11  C1    179.54  30.0  1
 4WZ  Var_02  O32  PA2  O12  C2    -92.23  30.0  3
 4WZ  Var_03  O43  PA3  O13  C3    -50.34  30.0  3
 4WZ  Var_04  O34  PA4  O14  C4    -59.14  30.0  3
 4WZ  Var_05  O35  PA5  O15  C5     42.95  30.0  3
 4WZ  Var_06  O36  PA6  O16  C6     51.13  30.0  3
 4WZ  Var_07  PA5  CB5  PB5  O55    64.77  30.0  3
 4WZ  Var_08  O15  PA5  CB5  PB5  -179.17  30.0  1
 4WZ  Var_09  PB1  CB1  PA1  O11   173.04  30.0  2
 4WZ  Var_10  O71  PB1  CB1  PA1    55.14  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
 4WZ  chir_01  C1  O11  C2  C6  positiv
 4WZ  chir_02  C2  O12  C3  C1  positiv
 4WZ  chir_03  C3  O13  C4  C2  positiv
 4WZ  chir_04  C4  O14  C5  C3  negativ
 4WZ  chir_05  C5  O15  C4  C6  negativ
 4WZ  chir_06  C6  O16  C1  C5  negativ

