# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:50:15 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC(O)([P](O)(O)=O)[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
 028  028  '(1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)'  ligand  34  16  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_028
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
 028  CAA   C  CH3   0  -0.662   6.7883   0.3716   0.0335
 028  CAI   C  CH2   0  -0.421   5.4532   0.9143  -0.4560
 028  CAJ   C  CH2   0  -0.410   4.2584   0.2036   0.1674
 028  CAK   C  CH2   0  -0.411   2.9222   0.7609  -0.3036
 028  CAL   C  CH2   0  -0.437   1.7254   0.0166   0.2767
 028  CAM   C  CH2   0  -0.515   0.4189   0.6755  -0.1646
 028  CAN   C  CT    0  -0.303  -0.8748   0.0709   0.4040
 028  PAO   P  P     0   1.399  -2.2966   1.0826  -0.2027
 028  OAE   O  O     0  -0.699  -2.5560   0.9279  -1.6515
 028  OAF   O  OH1   0  -0.734  -3.4635   0.6914   0.8159
 028  OAB   O  OH1   0  -0.741  -1.9242   2.6083   0.1370
 028  PAP   P  P     0   1.382  -1.0246  -1.6789  -0.1928
 028  OAG   O  OH1   0  -0.741  -0.2312  -2.5471   0.8976
 028  OAH   O  OH1   0  -0.735  -2.5834  -1.9714   0.0306
 028  OAC   O  O     0  -0.697  -0.5045  -1.9522  -1.5508
 028  OAD   O  OH1   0  -0.663  -0.9202   0.0556   1.8134
 028  HAA1  H  HCH3  0   0.226   7.6271   0.8926  -0.4295
 028  HAA2  H  HCH3  0   0.216   6.8866   0.4828   1.1151
 028  HAA3  H  HCH3  0   0.216   6.8915  -0.6905  -0.1967
 028  HAI1  H  HCH2  0   0.212   5.3903   1.9850  -0.2385
 028  HAI2  H  HCH2  0   0.212   5.3975   0.8242  -1.5453
 028  HAJ1  H  HCH2  0   0.210   4.3121  -0.8659  -0.0643
 028  HAJ2  H  HCH2  0   0.210   4.3192   0.2795   1.2587
 028  HAK1  H  HCH2  0   0.216   2.8553   1.8212  -0.0377
 028  HAK2  H  HCH2  0   0.217   2.8736   0.7195  -1.3970
 028  HAL1  H  HCH2  0   0.240   1.7722  -1.0265  -0.0405
 028  HAL2  H  HCH2  0   0.218   1.8090   0.0126   1.3684
 028  HAM1  H  HCH2  0   0.271   0.4613   1.7293   0.1257
 028  HAM2  H  HCH2  0   0.270   0.3589   0.6651  -1.2546
 028  HOAF  H  HOH1  0   0.499  -4.3489   0.9311   0.5078
 028  HOAB  H  HOH1  0   0.492  -1.8751   2.8318   1.0761
 028  HOAG  H  HOH1  0   0.489  -0.4439  -2.3359   1.8172
 028  HOAH  H  HOH1  0   0.498  -2.8920  -2.7951  -0.3740
 028  HOAD  H  HOH1  0   0.475  -0.1377   0.4908   2.1702

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
 028  CAA  CAI   single  1.522  0.020  1.522
 028  CAA  HAA1  single  0.970  0.020  1.090
 028  CAA  HAA2  single  0.970  0.020  1.090
 028  CAA  HAA3  single  0.970  0.020  1.090
 028  CAI  CAJ   single  1.524  0.020  1.524
 028  CAI  HAI1  single  0.970  0.020  1.090
 028  CAI  HAI2  single  0.970  0.020  1.090
 028  CAJ  CAK   single  1.522  0.020  1.522
 028  CAJ  HAJ1  single  0.970  0.020  1.090
 028  CAJ  HAJ2  single  0.970  0.020  1.090
 028  CAK  CAL   single  1.524  0.020  1.524
 028  CAK  HAK1  single  0.970  0.020  1.090
 028  CAK  HAK2  single  0.970  0.020  1.090
 028  CAL  CAM   single  1.528  0.020  1.528
 028  CAL  HAL1  single  0.970  0.020  1.090
 028  CAL  HAL2  single  0.970  0.020  1.090
 028  CAM  CAN   single  1.537  0.020  1.537
 028  CAM  HAM1  single  0.970  0.020  1.090
 028  CAM  HAM2  single  0.970  0.020  1.090
 028  CAN  PAP   single  1.855  0.020  1.855
 028  CAN  PAO   single  1.847  0.020  1.847
 028  CAN  OAD   single  1.410  0.020  1.410
 028  PAO  OAE   double  1.480  0.020  1.480
 028  PAO  OAF   single  1.598  0.020  1.598
 028  PAO  OAB   single  1.607  0.020  1.607
 028  OAF  HOAF  single  0.850  0.020  0.980
 028  OAB  HOAB  single  0.850  0.020  0.980
 028  PAP  OAC   double  1.480  0.020  1.480
 028  PAP  OAH   single  1.602  0.020  1.602
 028  PAP  OAG   single  1.604  0.020  1.604
 028  OAG  HOAG  single  0.850  0.020  0.980
 028  OAH  HOAH  single  0.850  0.020  0.980
 028  OAD  HOAD  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
 028  HAA3  CAA  HAA2  107.43  3.000
 028  HAA3  CAA  HAA1  107.61  3.000
 028  HAA2  CAA  HAA1  107.62  3.000
 028  HAA3  CAA  CAI   111.22  3.000
 028  HAA2  CAA  CAI   111.18  3.000
 028  HAA1  CAA  CAI   111.57  3.000
 028  HAI2  CAI  HAI1  105.99  3.000
 028  HAI2  CAI  CAJ   109.20  3.000
 028  HAI1  CAI  CAJ   109.27  3.000
 028  HAI2  CAI  CAA   109.60  3.000
 028  HAI1  CAI  CAA   109.59  3.000
 028  CAJ   CAI  CAA   112.95  3.000
 028  HAJ2  CAJ  HAJ1  106.00  3.000
 028  HAJ2  CAJ  CAK   109.36  3.000
 028  HAJ1  CAJ  CAK   109.57  3.000
 028  HAJ2  CAJ  CAI   109.38  3.000
 028  HAJ1  CAJ  CAI   109.29  3.000
 028  CAK   CAJ  CAI   113.01  3.000
 028  HAK2  CAK  HAK1  106.04  3.000
 028  HAK2  CAK  CAL   109.07  3.000
 028  HAK1  CAK  CAL   109.41  3.000
 028  HAK2  CAK  CAJ   109.51  3.000
 028  HAK1  CAK  CAJ   109.45  3.000
 028  CAL   CAK  CAJ   113.12  3.000
 028  HAL2  CAL  HAL1  106.44  3.000
 028  HAL2  CAL  CAM   110.78  3.000
 028  HAL1  CAL  CAM   111.40  3.000
 028  HAL2  CAL  CAK   108.75  3.000
 028  HAL1  CAL  CAK   108.81  3.000
 028  CAM   CAL  CAK   110.54  3.000
 028  HAM2  CAM  HAM1  106.04  3.000
 028  HAM2  CAM  CAN   108.63  3.000
 028  HAM1  CAM  CAN   108.26  3.000
 028  HAM2  CAM  CAL   109.34  3.000
 028  HAM1  CAM  CAL   107.79  3.000
 028  CAN   CAM  CAL   116.30  3.000
 028  OAD   CAN  PAP   107.98  3.000
 028  OAD   CAN  PAO   108.02  3.000
 028  PAP   CAN  PAO   110.41  3.000
 028  OAD   CAN  CAM   113.64  3.000
 028  PAO   CAN  CAM   108.11  3.000
 028  PAP   CAN  CAM   108.67  3.000
 028  OAB   PAO  OAF   105.48  3.000
 028  OAB   PAO  OAE   110.29  3.000
 028  OAF   PAO  OAE   118.07  3.000
 028  OAB   PAO  CAN   105.79  3.000
 028  OAF   PAO  CAN   102.63  3.000
 028  OAE   PAO  CAN   113.53  3.000
 028  HOAF  OAF  PAO   113.87  3.000
 028  HOAB  OAB  PAO   115.90  3.000
 028  OAC   PAP  OAH   115.87  3.000
 028  OAH   PAP  OAG   106.72  3.000
 028  OAC   PAP  OAG   110.50  3.000
 028  OAG   PAP  CAN   104.60  3.000
 028  OAH   PAP  CAN   101.89  3.000
 028  OAC   PAP  CAN   116.18  3.000
 028  HOAG  OAG  PAP   114.80  3.000
 028  HOAH  OAH  PAP   114.03  3.000
 028  HOAD  OAD  CAN   109.81  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
 028  Var_01  CAK   CAJ  CAI  CAA   179.04  30.0  3
 028  Var_02  CAL   CAK  CAJ  CAI   177.77  30.0  3
 028  Var_03  CAM   CAL  CAK  CAJ   176.54  30.0  3
 028  Var_04  CAN   CAM  CAL  CAK  -177.07  30.0  3
 028  Var_05  PAP   CAN  CAM  CAL   -62.93  30.0  3
 028  Var_06  OAC   PAP  CAN  CAM   -34.12  30.0  3
 028  Var_07  OAE   PAO  CAN  CAM    70.03  30.0  3
 028  Var_08  HAA1  CAA  CAI  CAJ   179.76  30.0  3

