# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:15 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[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)=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
 IHP  IHP  '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]'  ligand  42  36  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IHP
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
 IHP  C1   C  CH1    0   0.022   1.2862  -0.7108   0.5819
 IHP  C2   C  CH1    0   0.003   0.0845  -1.5774   0.1870
 IHP  C3   C  CH1    0   0.042  -1.1996  -0.8349   0.5755
 IHP  C4   C  CH1    0   0.073  -1.2806   0.5082  -0.1631
 IHP  C5   C  CH1    0   0.029  -0.0696   1.3625   0.2708
 IHP  C6   C  CH1    0   0.102   1.2394   0.6484  -0.1327
 IHP  O11  O  O2     0  -0.614   2.5021  -1.3518   0.3589
 IHP  P1   P  P      0   1.253   3.2299  -2.1610   1.6208
 IHP  O21  O  O      0  -0.989   2.2827  -3.2738   2.0770
 IHP  O31  O  OP    -1  -0.981   4.5217  -2.6691   0.9748
 IHP  O41  O  OP    -1  -0.849   3.4721  -1.1262   2.7284
 IHP  O12  O  O2     0  -0.594   0.0838  -1.8350  -1.1954
 IHP  P2   P  P      0   1.174   0.2027  -3.3670  -1.8623
 IHP  O22  O  O      0  -0.904  -0.6544  -4.3120  -1.0243
 IHP  O32  O  OP    -1  -0.907  -0.3635  -3.1047  -3.2672
 IHP  O42  O  OP    -1  -1.091   1.6825  -3.7477  -1.8927
 IHP  O13  O  O2     0  -0.582  -2.3356  -1.6119   0.3583
 IHP  P3   P  P      0   1.184  -3.0882  -2.3151   1.6711
 IHP  O23  O  O      0  -0.984  -2.0304  -3.0949   2.4546
 IHP  O33  O  OP    -1  -0.970  -3.6905  -1.1750   2.5002
 IHP  O43  O  OP    -1  -0.948  -4.1452  -3.1929   0.9926
 IHP  O14  O  O2     0  -0.634  -2.4859   1.1522   0.1100
 IHP  P4   P  P      0   1.230  -3.5256   1.5795  -1.1263
 IHP  O24  O  O      0  -0.865  -3.7265   0.3352  -1.9963
 IHP  O34  O  OP    -1  -0.938  -4.7797   1.9926  -0.3471
 IHP  O44  O  OP    -1  -1.036  -2.8896   2.7258  -1.9149
 IHP  O15  O  O2     0  -0.651  -0.1300   2.6431  -0.2649
 IHP  P5   P  P      0   1.228  -0.2316   3.9877   0.7280
 IHP  O25  O  O      0  -0.796   0.9917   3.9773   1.6502
 IHP  O35  O  OP    -1  -0.933  -0.2393   5.1338  -0.2863
 IHP  O45  O  OP    -1  -1.057  -1.5301   3.8729   1.5320
 IHP  O16  O  O2     0  -0.600   2.3557   1.4116   0.2058
 IHP  P6   P  P      0   1.194   3.3944   2.0284  -0.9501
 IHP  O26  O  O      0  -0.884   2.6912   3.1831  -1.6641
 IHP  O36  O  OP    -1  -0.974   4.5743   2.4804  -0.0813
 IHP  O46  O  OP    -1  -1.028   3.7339   0.8875  -1.9139
 IHP  H1   H  HCH1   0   0.189   1.1686  -0.4913   1.6589
 IHP  H2   H  HCH1   0   0.246   0.1225  -2.5024   0.7672
 IHP  H3   H  HCH1   0   0.199  -1.1076  -0.5988   1.6494
 IHP  H4   H  HCH1   0   0.195  -1.1890   0.2966  -1.2372
 IHP  H5   H  HCH1   0   0.215  -0.0837   1.4103   1.3745
 IHP  H6   H  HCH1   0   0.232   1.2112   0.4611  -1.2151

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
 IHP  C1   C2   single  1.533  0.020  1.533
 IHP  C1   C6   single  1.536  0.020  1.536
 IHP  C1   O11  single  1.392  0.020  1.392
 IHP  C1   H1   single  0.970  0.020  1.090
 IHP  C2   C3   single  1.533  0.020  1.533
 IHP  C2   O12  single  1.406  0.020  1.406
 IHP  C2   H2   single  0.970  0.020  1.090
 IHP  C3   C4   single  1.535  0.020  1.535
 IHP  C3   O13  single  1.393  0.020  1.393
 IHP  C3   H3   single  0.970  0.020  1.090
 IHP  C4   C5   single  1.544  0.020  1.544
 IHP  C4   O14  single  1.394  0.020  1.394
 IHP  C4   H4   single  0.970  0.020  1.090
 IHP  C5   C6   single  1.545  0.020  1.545
 IHP  C5   O15  single  1.389  0.020  1.389
 IHP  C5   H5   single  0.970  0.020  1.090
 IHP  C6   O16  single  1.394  0.020  1.394
 IHP  C6   H6   single  0.970  0.020  1.090
 IHP  O11  P1   single  1.666  0.020  1.666
 IHP  P1   O21  deloc   1.531  0.020  1.531
 IHP  P1   O31  deloc   1.531  0.020  1.531
 IHP  P1   O41  deloc   1.535  0.020  1.535
 IHP  O12  P2   single  1.675  0.020  1.675
 IHP  P2   O22  deloc   1.526  0.020  1.526
 IHP  P2   O32  deloc   1.537  0.020  1.537
 IHP  P2   O42  deloc   1.528  0.020  1.528
 IHP  O13  P3   single  1.669  0.020  1.669
 IHP  P3   O23  deloc   1.530  0.020  1.530
 IHP  P3   O33  deloc   1.533  0.020  1.533
 IHP  P3   O43  deloc   1.532  0.020  1.532
 IHP  O14  P4   single  1.671  0.020  1.671
 IHP  P4   O24  deloc   1.532  0.020  1.532
 IHP  P4   O34  deloc   1.533  0.020  1.533
 IHP  P4   O44  deloc   1.530  0.020  1.530
 IHP  O15  P5   single  1.675  0.020  1.675
 IHP  P5   O25  deloc   1.532  0.020  1.532
 IHP  P5   O35  deloc   1.530  0.020  1.530
 IHP  P5   O45  deloc   1.532  0.020  1.532
 IHP  O16  P6   single  1.672  0.020  1.672
 IHP  P6   O26  deloc   1.529  0.020  1.529
 IHP  P6   O36  deloc   1.533  0.020  1.533
 IHP  P6   O46  deloc   1.532  0.020  1.532

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
 IHP  H1   C1   O11  109.90  3.000
 IHP  H1   C1   C6   105.92  3.000
 IHP  O11  C1   C6   111.06  3.000
 IHP  H1   C1   C2   106.25  3.000
 IHP  O11  C1   C2   112.52  3.000
 IHP  C6   C1   C2   110.87  3.000
 IHP  H2   C2   O12  111.53  3.000
 IHP  H2   C2   C3   107.73  3.000
 IHP  O12  C2   C3   109.72  3.000
 IHP  H2   C2   C1   108.33  3.000
 IHP  O12  C2   C1   110.93  3.000
 IHP  C3   C2   C1   108.51  3.000
 IHP  H3   C3   O13  109.82  3.000
 IHP  H3   C3   C4   106.59  3.000
 IHP  O13  C3   C4   111.71  3.000
 IHP  H3   C3   C2   106.28  3.000
 IHP  O13  C3   C2   111.92  3.000
 IHP  C4   C3   C2   110.24  3.000
 IHP  H4   C4   O14  110.65  3.000
 IHP  H4   C4   C5   108.42  3.000
 IHP  O14  C4   C5   111.57  3.000
 IHP  H4   C4   C3   107.31  3.000
 IHP  O14  C4   C3   110.83  3.000
 IHP  C5   C4   C3   107.91  3.000
 IHP  H5   C5   O15  110.16  3.000
 IHP  H5   C5   C6   106.97  3.000
 IHP  O15  C5   C6   111.23  3.000
 IHP  H5   C5   C4   107.14  3.000
 IHP  O15  C5   C4   111.56  3.000
 IHP  C6   C5   C4   109.60  3.000
 IHP  H6   C6   O16  110.68  3.000
 IHP  H6   C6   C5   108.33  3.000
 IHP  O16  C6   C5   111.23  3.000
 IHP  H6   C6   C1   107.95  3.000
 IHP  O16  C6   C1   110.30  3.000
 IHP  C5   C6   C1   108.26  3.000
 IHP  P1   O11  C1   118.92  3.000
 IHP  O41  P1   O31  113.27  3.000
 IHP  O41  P1   O21  111.88  3.000
 IHP  O31  P1   O21  113.99  3.000
 IHP  O41  P1   O11  106.73  3.000
 IHP  O31  P1   O11  102.13  3.000
 IHP  O21  P1   O11  107.96  3.000
 IHP  P2   O12  C2   123.98  3.000
 IHP  O42  P2   O32  112.39  3.000
 IHP  O42  P2   O22  113.60  3.000
 IHP  O32  P2   O22  113.61  3.000
 IHP  O42  P2   O12  107.73  3.000
 IHP  O32  P2   O12  100.47  3.000
 IHP  O22  P2   O12  107.93  3.000
 IHP  P3   O13  C3   118.69  3.000
 IHP  O43  P3   O33  113.23  3.000
 IHP  O43  P3   O23  114.31  3.000
 IHP  O33  P3   O23  111.94  3.000
 IHP  O43  P3   O13  101.78  3.000
 IHP  O33  P3   O13  106.82  3.000
 IHP  O23  P3   O13  107.81  3.000
 IHP  P4   O14  C4   120.75  3.000
 IHP  O44  P4   O34  113.59  3.000
 IHP  O44  P4   O24  111.74  3.000
 IHP  O34  P4   O24  113.60  3.000
 IHP  O44  P4   O14  108.32  3.000
 IHP  O34  P4   O14  101.64  3.000
 IHP  O24  P4   O14  107.10  3.000
 IHP  P5   O15  C5   120.94  3.000
 IHP  O45  P5   O35  113.56  3.000
 IHP  O45  P5   O25  111.13  3.000
 IHP  O35  P5   O25  114.08  3.000
 IHP  O45  P5   O15  107.61  3.000
 IHP  O35  P5   O15  102.04  3.000
 IHP  O25  P5   O15  107.64  3.000
 IHP  P6   O16  C6   122.11  3.000
 IHP  O46  P6   O36  113.92  3.000
 IHP  O46  P6   O26  111.76  3.000
 IHP  O36  P6   O26  113.32  3.000
 IHP  O46  P6   O16  107.33  3.000
 IHP  O36  P6   O16  101.25  3.000
 IHP  O26  P6   O16  108.41  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
 IHP  Var_01  O21  P1  O11  C1   61.08  30.0  3
 IHP  Var_02  O22  P2  O12  C2   40.71  30.0  3
 IHP  Var_03  O23  P3  O13  C3  -52.70  30.0  3
 IHP  Var_04  O24  P4  O14  C4   50.39  30.0  3
 IHP  Var_05  O25  P5  O15  C5   58.36  30.0  3
 IHP  Var_06  O26  P6  O16  C6   72.92  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
 IHP  chir_01  C1  C2   C6  O11  positiv
 IHP  chir_02  C2  O12  C3  C1   positiv
 IHP  chir_03  C3  O13  C4  C2   positiv
 IHP  chir_04  C4  O14  C5  C3   negativ
 IHP  chir_05  C5  O15  C6  C4   positiv
 IHP  chir_06  C6  O16  C1  C5   negativ

