# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:18:21 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: benzene-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Oc1ccc(O[P](O)(O)=O)c(O[P](O)(O)=O)c1O[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
 GVF  GVF  'benzene-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]'  ligand  36  26  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GVF
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
 GVF  OAE  O  OH1   0  -0.750   1.9865  -1.9976   5.7946
 GVF  PAH  P  P     0   1.444   0.8735  -1.8772   4.6756
 GVF  OAG  O  OH1   0  -0.665  -0.2496  -1.2079   5.5733
 GVF  OAI  O  O     0  -0.734   0.5126  -3.0611   3.8800
 GVF  OAM  O  O2    0  -0.561   1.4167  -0.6417   3.7510
 GVF  CAL  C  CR6   0   0.228   1.5061  -0.7132   2.3998
 GVF  CAP  C  CR6   0   0.172   2.4470  -1.5335   1.7963
 GVF  OAQ  O  O2    0  -0.525   3.1883  -2.3650   2.5790
 GVF  PAT  P  P     0   1.429   4.7277  -2.0453   2.9701
 GVF  OAS  O  OH1   0  -0.671   4.6273  -1.8736   4.5634
 GVF  OAY  O  OH1   0  -0.802   5.2859  -3.5134   2.7861
 GVF  OAU  O  O     0  -0.636   5.3457  -0.9244   2.2494
 GVF  CAO  C  CR6   0   0.249   2.5914  -1.5393   0.4136
 GVF  OAR  O  O2    0  -0.537   3.5338  -2.3931  -0.0748
 GVF  PAW  P  P     0   1.497   4.4262  -2.0987  -1.3910
 GVF  OAV  O  OH1   0  -0.777   4.9915  -0.6406  -1.0949
 GVF  OAZ  O  OH1   0  -0.770   5.5852  -3.1212  -1.0385
 GVF  OAX  O  O     0  -0.630   3.7440  -2.2602  -2.6869
 GVF  CAN  C  CR16  0  -0.341   1.7777  -0.7345  -0.3670
 GVF  CAJ  C  CR16  0  -0.461   0.8361   0.0859   0.2361
 GVF  CAK  C  CR6   0   0.424   0.6966   0.0971   1.6117
 GVF  OAF  O  O2    0  -0.499  -0.1950   0.9246   2.2442
 GVF  PAC  P  P     0   1.490  -1.7727   0.5682   2.2319
 GVF  OAB  O  OH1   0  -0.772  -1.7887  -0.7854   3.0790
 GVF  OAA  O  OH1   0  -0.749  -2.3124   1.6299   3.2762
 GVF  OAD  O  O     0  -0.733  -2.3970   0.5168   0.9004
 GVF  HAE  H  HOH1  0   0.518   2.8821  -2.2048   5.4789
 GVF  HAG  H  HOH1  0   0.547  -1.1083  -1.1448   5.1285
 GVF  HAS  H  HOH1  0   0.544   4.9122  -1.0049   4.8824
 GVF  HAY  H  HOH1  0   0.475   6.2265  -3.6172   2.9893
 GVF  HAN  H  HCR6  0   0.291   1.8541  -0.7456  -1.4455
 GVF  HAV  H  HOH1  0   0.495   4.9913  -0.0554  -1.8643
 GVF  HAZ  H  HOH1  0   0.482   6.0872  -3.4251  -1.8068
 GVF  HAJ  H  HCR6  0   0.299   0.2116   0.7228  -0.3752
 GVF  HAB  H  HOH1  0   0.512  -2.4288  -1.4423   2.7708
 GVF  HAA  H  HOH1  0   0.515  -2.6842   2.4333   2.8875

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
 GVF  OAE  PAH  single    1.583  0.020  1.583
 GVF  PAH  OAG  single    1.586  0.020  1.586
 GVF  PAH  OAI  double    1.471  0.020  1.471
 GVF  PAH  OAM  single    1.636  0.020  1.636
 GVF  OAM  CAL  single    1.356  0.020  1.356
 GVF  CAL  CAP  aromatic  1.387  0.020  1.387
 GVF  CAP  OAQ  single    1.361  0.020  1.361
 GVF  OAQ  PAT  single    1.620  0.020  1.620
 GVF  PAT  OAS  single    1.606  0.020  1.606
 GVF  PAT  OAY  single    1.581  0.020  1.581
 GVF  PAT  OAU  double    1.469  0.020  1.469
 GVF  CAP  CAO  aromatic  1.390  0.020  1.390
 GVF  CAO  OAR  single    1.362  0.020  1.362
 GVF  OAR  PAW  single    1.617  0.020  1.617
 GVF  PAW  OAV  single    1.592  0.020  1.592
 GVF  PAW  OAZ  single    1.585  0.020  1.585
 GVF  PAW  OAX  double    1.473  0.020  1.473
 GVF  CAO  CAN  aromatic  1.385  0.020  1.385
 GVF  CAN  CAJ  aromatic  1.387  0.020  1.387
 GVF  CAL  CAK  aromatic  1.390  0.020  1.390
 GVF  CAJ  CAK  aromatic  1.383  0.020  1.383
 GVF  CAK  OAF  single    1.371  0.020  1.371
 GVF  OAF  PAC  single    1.618  0.020  1.618
 GVF  PAC  OAB  single    1.597  0.020  1.597
 GVF  PAC  OAA  single    1.584  0.020  1.584
 GVF  PAC  OAD  double    1.472  0.020  1.472
 GVF  OAE  HAE  single    0.850  0.020  0.980
 GVF  OAG  HAG  single    0.850  0.020  0.980
 GVF  OAS  HAS  single    0.850  0.020  0.980
 GVF  OAY  HAY  single    0.850  0.020  0.980
 GVF  CAN  HAN  single    0.930  0.020  1.080
 GVF  OAV  HAV  single    0.850  0.020  0.980
 GVF  OAZ  HAZ  single    0.850  0.020  0.980
 GVF  CAJ  HAJ  single    0.930  0.020  1.080
 GVF  OAB  HAB  single    0.850  0.020  0.980
 GVF  OAA  HAA  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
 GVF  HAE  OAE  PAH  115.75  3.000
 GVF  OAM  PAH  OAI  112.55  3.000
 GVF  OAM  PAH  OAG  103.67  3.000
 GVF  OAI  PAH  OAG  118.17  3.000
 GVF  OAM  PAH  OAE  102.92  3.000
 GVF  OAI  PAH  OAE  119.57  3.000
 GVF  OAG  PAH  OAE   97.46  3.000
 GVF  HAG  OAG  PAH  113.27  3.000
 GVF  CAL  OAM  PAH  123.04  3.000
 GVF  CAK  CAL  CAP  119.55  3.000
 GVF  CAK  CAL  OAM  119.72  3.000
 GVF  CAP  CAL  OAM  120.64  3.000
 GVF  CAO  CAP  OAQ  120.84  3.000
 GVF  CAO  CAP  CAL  120.39  3.000
 GVF  OAQ  CAP  CAL  118.73  3.000
 GVF  PAT  OAQ  CAP  122.39  3.000
 GVF  OAU  PAT  OAY  120.18  3.000
 GVF  OAU  PAT  OAS  115.57  3.000
 GVF  OAY  PAT  OAS  103.70  3.000
 GVF  OAU  PAT  OAQ  115.58  3.000
 GVF  OAY  PAT  OAQ   97.13  3.000
 GVF  OAS  PAT  OAQ  101.61  3.000
 GVF  HAS  OAS  PAT  113.86  3.000
 GVF  HAY  OAY  PAT  114.72  3.000
 GVF  CAN  CAO  OAR  124.64  3.000
 GVF  CAN  CAO  CAP  119.80  3.000
 GVF  OAR  CAO  CAP  115.54  3.000
 GVF  PAW  OAR  CAO  124.02  3.000
 GVF  OAX  PAW  OAZ  117.61  3.000
 GVF  OAX  PAW  OAV  115.37  3.000
 GVF  OAZ  PAW  OAV  106.85  3.000
 GVF  OAX  PAW  OAR  116.13  3.000
 GVF  OAZ  PAW  OAR   96.03  3.000
 GVF  OAV  PAW  OAR  102.20  3.000
 GVF  HAV  OAV  PAW  113.98  3.000
 GVF  HAZ  OAZ  PAW  113.93  3.000
 GVF  HAN  CAN  CAJ  119.19  3.000
 GVF  HAN  CAN  CAO  120.97  3.000
 GVF  CAJ  CAN  CAO  119.83  3.000
 GVF  HAJ  CAJ  CAK  119.96  3.000
 GVF  HAJ  CAJ  CAN  119.65  3.000
 GVF  CAK  CAJ  CAN  120.39  3.000
 GVF  OAF  CAK  CAJ  121.97  3.000
 GVF  OAF  CAK  CAL  117.96  3.000
 GVF  CAJ  CAK  CAL  120.04  3.000
 GVF  PAC  OAF  CAK  119.86  3.000
 GVF  OAD  PAC  OAA  118.39  3.000
 GVF  OAD  PAC  OAB  116.50  3.000
 GVF  OAA  PAC  OAB  102.42  3.000
 GVF  OAD  PAC  OAF  115.36  3.000
 GVF  OAA  PAC  OAF  100.35  3.000
 GVF  OAB  PAC  OAF  101.10  3.000
 GVF  HAB  OAB  PAC  114.40  3.000
 GVF  HAA  OAA  PAC  115.02  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
 GVF  CONST_01  CAN  CAO  CAP  CAL    0.00   0.0  0
 GVF  CONST_02  CAN  CAJ  CAK  CAL    0.00   0.0  0
 GVF  CONST_03  CAJ  CAK  CAL  CAP    0.00   0.0  0
 GVF  CONST_04  CAJ  CAN  CAO  CAP    0.00   0.0  0
 GVF  CONST_05  CAK  CAL  CAP  CAO    0.00   0.0  0
 GVF  CONST_06  CAK  CAJ  CAN  CAO    0.00   0.0  0
 GVF  CONST_07  CAO  CAP  CAL  OAM  180.00   0.0  0
 GVF  CONST_08  CAJ  CAK  CAL  OAM  180.00   0.0  0
 GVF  CONST_09  OAR  CAO  CAP  CAL  180.00   0.0  0
 GVF  CONST_10  OAF  CAK  CAL  CAP  180.00   0.0  0
 GVF  CONST_11  CAK  CAL  CAP  OAQ  180.00   0.0  0
 GVF  CONST_12  CAN  CAO  CAP  OAQ  180.00   0.0  0
 GVF  CONST_13  CAJ  CAN  CAO  OAR  180.00   0.0  0
 GVF  CONST_14  OAF  CAK  CAJ  CAN  180.00   0.0  0
 GVF  CONST_15  HAJ  CAJ  CAK  CAL  180.00   0.0  0
 GVF  CONST_16  HAN  CAN  CAO  CAP  180.00   0.0  0
 GVF  Var_01    CAP  CAL  OAM  PAH  -69.44  30.0  2
 GVF  Var_02    CAO  CAP  OAQ  PAT   79.48  30.0  2
 GVF  Var_03    CAN  CAO  OAR  PAW   35.06  30.0  2
 GVF  Var_04    OAS  PAT  OAQ  CAP  116.05  30.0  3
 GVF  Var_05    OAV  PAW  OAR  CAO   50.67  30.0  3
 GVF  Var_06    OAB  PAC  OAF  CAK   65.26  30.0  3

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
 GVF  plan-1  OAM  0.020
 GVF  plan-1  CAL  0.020
 GVF  plan-1  CAP  0.020
 GVF  plan-1  OAQ  0.020
 GVF  plan-1  CAO  0.020
 GVF  plan-1  OAR  0.020
 GVF  plan-1  CAN  0.020
 GVF  plan-1  CAJ  0.020
 GVF  plan-1  CAK  0.020
 GVF  plan-1  OAF  0.020
 GVF  plan-1  HAN  0.020
 GVF  plan-1  HAJ  0.020

