# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:44:26 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (1-hydroxydodecane-1,1-diyl)bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(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
 H23  H23  '(1-hydroxydodecane-1,1-diyl)bis(phosphonic acid)'  ligand  49  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H23
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
 H23  CAA   C  CH3   0  -0.662  10.9282   0.4767   0.1727
 H23  CAI   C  CH2   0  -0.419   9.6412  -0.1301  -0.3682
 H23  CAJ   C  CH2   0  -0.407   8.3892   0.4695   0.2600
 H23  CAK   C  CH2   0  -0.412   7.0986  -0.1345  -0.2780
 H23  CAL   C  CH2   0  -0.412   5.8429   0.4655   0.3416
 H23  CAM   C  CH2   0  -0.413   4.5575  -0.1394  -0.2080
 H23  CAN   C  CH2   0  -0.414   3.2953   0.4772   0.3810
 H23  CAO   C  CH2   0  -0.416   2.0173  -0.1284  -0.1846
 H23  CAP   C  CH2   0  -0.408   0.7513   0.5371   0.3380
 H23  CAQ   C  CH2   0  -0.453  -0.5174  -0.0900  -0.2283
 H23  CAR   C  CH2   0  -0.489  -1.7577   0.6995   0.1857
 H23  CAS   C  CT    0  -0.298  -3.0962   0.2067  -0.3920
 H23  PAT   P  P     0   1.367  -3.5934  -1.4768   0.2191
 H23  OAE   O  OH1   0  -0.739  -3.0291  -1.6346   1.7126
 H23  OAF   O  O     0  -0.692  -5.0462  -1.7525   0.2016
 H23  OAB   O  OH1   0  -0.744  -2.6863  -2.3962  -0.7299
 H23  PAU   P  P     0   1.401  -4.4110   1.3863   0.1471
 H23  OAG   O  O     0  -0.698  -4.6680   1.3421   1.6025
 H23  OAH   O  OH1   0  -0.740  -3.8989   2.8443  -0.2849
 H23  OAC   O  OH1   0  -0.733  -5.6102   1.0315  -0.8442
 H23  OAD   O  OH1   0  -0.658  -3.1307   0.2191  -1.7970
 H23  HAA1  H  HCH3  0   0.216  10.9672   1.5517  -0.0137
 H23  HAA2  H  HCH3  0   0.215  11.0113   0.3290   1.2512
 H23  HAA3  H  HCH3  0   0.225  11.8083   0.0293  -0.2907
 H23  HAI1  H  HCH2  0   0.210   9.6002   0.0048  -1.4536
 H23  HAI2  H  HCH2  0   0.210   9.6468  -1.2115  -0.1994
 H23  HAJ1  H  HCH2  0   0.206   8.4290   0.3352   1.3468
 H23  HAJ2  H  HCH2  0   0.206   8.3821   1.5523   0.0911
 H23  HAK1  H  HCH2  0   0.206   7.0627  -0.0027  -1.3653
 H23  HAK2  H  HCH2  0   0.206   7.1061  -1.2170  -0.1075
 H23  HAL1  H  HCH2  0   0.207   5.8733   0.3329   1.4288
 H23  HAL2  H  HCH2  0   0.206   5.8362   1.5478   0.1705
 H23  HAM1  H  HCH2  0   0.207   4.5402  -0.0210  -1.2973
 H23  HAM2  H  HCH2  0   0.207   4.5559  -1.2195  -0.0236
 H23  HAN1  H  HCH2  0   0.209   3.3044   0.3614   1.4703
 H23  HAN2  H  HCH2  0   0.208   3.2988   1.5566   0.1925
 H23  HAO1  H  HCH2  0   0.211   2.0353  -0.0515  -1.2774
 H23  HAO2  H  HCH2  0   0.212   1.9891  -1.1998   0.0416
 H23  HAP1  H  HCH2  0   0.220   0.7270   0.4824   1.4313
 H23  HAP2  H  HCH2  0   0.218   0.7732   1.6028   0.0872
 H23  HAQ1  H  HCH2  0   0.226  -0.4326  -0.1127  -1.3196
 H23  HAQ2  H  HCH2  0   0.226  -0.5702  -1.1328   0.0931
 H23  HAR1  H  HCH2  0   0.258  -1.8283   0.7428   1.2750
 H23  HAR2  H  HCH2  0   0.270  -1.6143   1.7309  -0.1451
 H23  HOAE  H  HOH1  0   0.493  -2.0705  -1.6848   1.8193
 H23  HOAB  H  HOH1  0   0.502  -2.9394  -3.3304  -0.7469
 H23  HOAH  H  HOH1  0   0.493  -3.8124   2.9971  -1.2356
 H23  HOAC  H  HOH1  0   0.499  -6.4610   1.4169  -0.5914
 H23  HOAD  H  HOH1  0   0.467  -2.3478  -0.2244  -2.1445

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
 H23  CAA  CAI   single  1.522  0.020  1.522
 H23  CAA  HAA1  single  0.970  0.020  1.090
 H23  CAA  HAA2  single  0.970  0.020  1.090
 H23  CAA  HAA3  single  0.970  0.020  1.090
 H23  CAI  CAJ   single  1.524  0.020  1.524
 H23  CAI  HAI1  single  0.970  0.020  1.090
 H23  CAI  HAI2  single  0.970  0.020  1.090
 H23  CAJ  CAK   single  1.523  0.020  1.523
 H23  CAJ  HAJ1  single  0.970  0.020  1.090
 H23  CAJ  HAJ2  single  0.970  0.020  1.090
 H23  CAK  CAL   single  1.523  0.020  1.523
 H23  CAK  HAK1  single  0.970  0.020  1.090
 H23  CAK  HAK2  single  0.970  0.020  1.090
 H23  CAL  CAM   single  1.523  0.020  1.523
 H23  CAL  HAL1  single  0.970  0.020  1.090
 H23  CAL  HAL2  single  0.970  0.020  1.090
 H23  CAM  CAN   single  1.523  0.020  1.523
 H23  CAM  HAM1  single  0.970  0.020  1.090
 H23  CAM  HAM2  single  0.970  0.020  1.090
 H23  CAN  CAO   single  1.523  0.020  1.523
 H23  CAN  HAN1  single  0.970  0.020  1.090
 H23  CAN  HAN2  single  0.970  0.020  1.090
 H23  CAO  CAP   single  1.523  0.020  1.523
 H23  CAO  HAO1  single  0.970  0.020  1.090
 H23  CAO  HAO2  single  0.970  0.020  1.090
 H23  CAP  CAQ   single  1.524  0.020  1.524
 H23  CAP  HAP1  single  0.970  0.020  1.090
 H23  CAP  HAP2  single  0.970  0.020  1.090
 H23  CAQ  CAR   single  1.527  0.020  1.527
 H23  CAQ  HAQ1  single  0.970  0.020  1.090
 H23  CAQ  HAQ2  single  0.970  0.020  1.090
 H23  CAR  CAS   single  1.539  0.020  1.539
 H23  CAR  HAR1  single  0.970  0.020  1.090
 H23  CAR  HAR2  single  0.970  0.020  1.090
 H23  CAS  PAT   single  1.859  0.020  1.859
 H23  CAS  PAU   single  1.847  0.020  1.847
 H23  CAS  OAD   single  1.405  0.020  1.405
 H23  PAT  OAF   double  1.479  0.020  1.479
 H23  PAT  OAE   single  1.604  0.020  1.604
 H23  PAT  OAB   single  1.603  0.020  1.603
 H23  OAE  HOAE  single  0.850  0.020  0.980
 H23  OAB  HOAB  single  0.850  0.020  0.980
 H23  PAU  OAG   double  1.479  0.020  1.479
 H23  PAU  OAH   single  1.605  0.020  1.605
 H23  PAU  OAC   single  1.596  0.020  1.596
 H23  OAH  HOAH  single  0.850  0.020  0.980
 H23  OAC  HOAC  single  0.850  0.020  0.980
 H23  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
 H23  HAA3  CAA  HAA2  107.62  3.000
 H23  HAA3  CAA  HAA1  107.61  3.000
 H23  HAA2  CAA  HAA1  107.40  3.000
 H23  HAA3  CAA  CAI   111.58  3.000
 H23  HAA2  CAA  CAI   111.19  3.000
 H23  HAA1  CAA  CAI   111.23  3.000
 H23  HAI2  CAI  HAI1  105.95  3.000
 H23  HAI2  CAI  CAJ   109.24  3.000
 H23  HAI1  CAI  CAJ   109.24  3.000
 H23  HAI2  CAI  CAA   109.56  3.000
 H23  HAI1  CAI  CAA   109.57  3.000
 H23  CAJ   CAI  CAA   113.04  3.000
 H23  HAJ2  CAJ  HAJ1  105.91  3.000
 H23  HAJ2  CAJ  CAK   109.39  3.000
 H23  HAJ1  CAJ  CAK   109.42  3.000
 H23  HAJ2  CAJ  CAI   109.31  3.000
 H23  HAJ1  CAJ  CAI   109.31  3.000
 H23  CAK   CAJ  CAI   113.24  3.000
 H23  HAK2  CAK  HAK1  105.87  3.000
 H23  HAK2  CAK  CAL   109.36  3.000
 H23  HAK1  CAK  CAL   109.21  3.000
 H23  HAK2  CAK  CAJ   109.33  3.000
 H23  HAK1  CAK  CAJ   109.30  3.000
 H23  CAL   CAK  CAJ   113.49  3.000
 H23  HAL2  CAL  HAL1  105.94  3.000
 H23  HAL2  CAL  CAM   109.32  3.000
 H23  HAL1  CAL  CAM   109.48  3.000
 H23  HAL2  CAL  CAK   109.30  3.000
 H23  HAL1  CAL  CAK   109.45  3.000
 H23  CAM   CAL  CAK   113.11  3.000
 H23  HAM2  CAM  HAM1  105.89  3.000
 H23  HAM2  CAM  CAN   109.44  3.000
 H23  HAM1  CAM  CAN   109.12  3.000
 H23  HAM2  CAM  CAL   109.38  3.000
 H23  HAM1  CAM  CAL   109.21  3.000
 H23  CAN   CAM  CAL   113.52  3.000
 H23  HAN2  CAN  HAN1  105.97  3.000
 H23  HAN2  CAN  CAO   109.31  3.000
 H23  HAN1  CAN  CAO   109.52  3.000
 H23  HAN2  CAN  CAM   109.24  3.000
 H23  HAN1  CAN  CAM   109.56  3.000
 H23  CAO   CAN  CAM   113.00  3.000
 H23  HAO2  CAO  HAO1  105.96  3.000
 H23  HAO2  CAO  CAP   109.59  3.000
 H23  HAO1  CAO  CAP   108.98  3.000
 H23  HAO2  CAO  CAN   109.51  3.000
 H23  HAO1  CAO  CAN   109.19  3.000
 H23  CAP   CAO  CAN   113.35  3.000
 H23  HAP2  CAP  HAP1  106.13  3.000
 H23  HAP2  CAP  CAQ   109.39  3.000
 H23  HAP1  CAP  CAQ   109.38  3.000
 H23  HAP2  CAP  CAO   109.27  3.000
 H23  HAP1  CAP  CAO   109.83  3.000
 H23  CAQ   CAP  CAO   112.62  3.000
 H23  HAQ2  CAQ  HAQ1  106.10  3.000
 H23  HAQ2  CAQ  CAR   111.98  3.000
 H23  HAQ1  CAQ  CAR   110.10  3.000
 H23  HAQ2  CAQ  CAP   108.88  3.000
 H23  HAQ1  CAQ  CAP   108.32  3.000
 H23  CAR   CAQ  CAP   111.26  3.000
 H23  HAR2  CAR  HAR1  105.84  3.000
 H23  HAR2  CAR  CAS   107.62  3.000
 H23  HAR1  CAR  CAS   109.32  3.000
 H23  HAR2  CAR  CAQ   107.41  3.000
 H23  HAR1  CAR  CAQ   110.07  3.000
 H23  CAS   CAR  CAQ   116.04  3.000
 H23  OAD   CAS  PAU   105.58  3.000
 H23  OAD   CAS  PAT   109.27  3.000
 H23  PAU   CAS  PAT   106.98  3.000
 H23  OAD   CAS  CAR   113.20  3.000
 H23  PAU   CAS  CAR   107.76  3.000
 H23  PAT   CAS  CAR   113.53  3.000
 H23  OAB   PAT  OAF   116.24  3.000
 H23  OAB   PAT  OAE   107.20  3.000
 H23  OAF   PAT  OAE   109.77  3.000
 H23  OAB   PAT  CAS    99.99  3.000
 H23  OAE   PAT  CAS   107.52  3.000
 H23  OAF   PAT  CAS   115.33  3.000
 H23  HOAE  OAE  PAT   117.20  3.000
 H23  HOAB  OAB  PAT   114.58  3.000
 H23  OAC   PAU  OAH   105.94  3.000
 H23  OAC   PAU  OAG   118.31  3.000
 H23  OAH   PAU  OAG   110.34  3.000
 H23  OAC   PAU  CAS   102.22  3.000
 H23  OAH   PAU  CAS   105.94  3.000
 H23  OAG   PAU  CAS   113.08  3.000
 H23  HOAH  OAH  PAU   115.90  3.000
 H23  HOAC  OAC  PAU   114.20  3.000
 H23  HOAD  OAD  CAS   109.64  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
 H23  Var_01  CAK   CAJ  CAI  CAA  -179.99  30.0  3
 H23  Var_02  CAL   CAK  CAJ  CAI  -179.73  30.0  3
 H23  Var_03  CAM   CAL  CAK  CAJ   179.68  30.0  3
 H23  Var_04  CAN   CAM  CAL  CAK  -178.62  30.0  3
 H23  Var_05  CAO   CAN  CAM  CAL   179.55  30.0  3
 H23  Var_06  CAP   CAO  CAN  CAM  -176.64  30.0  3
 H23  Var_07  CAQ   CAP  CAO  CAN  -179.47  30.0  3
 H23  Var_08  CAR   CAQ  CAP  CAO  -173.41  30.0  3
 H23  Var_09  CAS   CAR  CAQ  CAP   176.71  30.0  3
 H23  Var_10  PAT   CAS  CAR  CAQ    65.85  30.0  3
 H23  Var_11  OAF   PAT  CAS  CAR   154.47  30.0  3
 H23  Var_12  OAG   PAU  CAS  CAR   -67.99  30.0  3
 H23  Var_13  HAA1  CAA  CAI  CAJ   -59.96  30.0  3

