# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 06:20:34 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4,7-diene-8-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H]2CC(=C[C@]1(O)C=CCO2)C(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
 K2Q  K2Q  '(1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4,7-diene-8-carboxylic acid'  ligand  27  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K2Q
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
 K2Q  OAA   O  O     0  -0.444   3.2199  -0.9406  -1.0303
 K2Q  CAK   C  C     0   0.522   2.7397  -0.1094  -0.2947
 K2Q  OAB   O  OH1   0  -0.593   3.4640   0.8342   0.2944
 K2Q  CAL   C  C     0  -0.070   1.3018  -0.0204   0.0653
 K2Q  CAI   C  CH2   0  -0.495   0.8110   1.1123   0.9228
 K2Q  CAG   C  C1    0  -0.201   0.4961  -0.9892  -0.3733
 K2Q  CAO   C  CT    0   0.161  -0.9754  -1.0795  -0.0671
 K2Q  OAD   O  OH1   0  -0.663  -1.2838  -2.3810   0.3916
 K2Q  CAF   C  C1    0  -0.228  -1.7767  -0.8089  -1.3236
 K2Q  CAE   C  C1    0  -0.251  -2.3692   0.3245  -1.6848
 K2Q  CAH   C  CH2   0  -0.242  -2.2396   1.6440  -0.9832
 K2Q  OAJ   O  O2    0  -0.483  -0.9607   1.8218  -0.4243
 K2Q  CAN   C  CH1   0  -0.011  -0.7006   1.2486   0.8363
 K2Q  CAM   C  CH1   0  -0.028  -1.3664  -0.1163   1.0554
 K2Q  OAC   O  OH1   0  -0.659  -0.9268  -0.6556   2.2753
 K2Q  HAB   H  HOH1  0   0.485   4.3948   0.7426   0.0418
 K2Q  HAI1  H  HCH2  0   0.261   1.1187   0.9615   1.9604
 K2Q  HAI2  H  HCH2  0   0.263   1.2613   2.0582   0.6147
 K2Q  HAG   H  H     0   0.272   0.8996  -1.7845  -0.9929
 K2Q  HAN   H  HCH1  0   0.242  -1.0552   1.9233   1.6310
 K2Q  HAD   H  HOH1  0   0.451  -1.1072  -3.0071  -0.3199
 K2Q  HAF   H  H     0   0.261  -1.8912  -1.6707  -1.9757
 K2Q  HAE   H  H     0   0.261  -2.9661   0.3239  -2.5907
 K2Q  HAH1  H  HCH2  0   0.257  -2.3672   2.4431  -1.7161
 K2Q  HAH2  H  HCH2  0   0.231  -3.0387   1.7825  -0.2420
 K2Q  HAM   H  HCH1  0   0.247  -2.4602  -0.0112   1.0607
 K2Q  HAC   H  HOH1  0   0.456  -1.1889  -0.0539   2.9801

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
 K2Q  OAA  CAK   double  1.209  0.020  1.209
 K2Q  CAK  OAB   single  1.327  0.020  1.327
 K2Q  CAK  CAL   single  1.485  0.020  1.485
 K2Q  CAL  CAI   single  1.503  0.020  1.503
 K2Q  CAL  CAG   double  1.334  0.020  1.334
 K2Q  CAI  CAN   single  1.520  0.020  1.520
 K2Q  CAG  CAO   single  1.506  0.020  1.506
 K2Q  CAO  OAD   single  1.414  0.020  1.414
 K2Q  CAO  CAF   single  1.515  0.020  1.515
 K2Q  CAO  CAM   single  1.530  0.020  1.530
 K2Q  CAF  CAE   double  1.329  0.020  1.329
 K2Q  CAE  CAH   single  1.500  0.020  1.500
 K2Q  CAH  OAJ   single  1.407  0.020  1.407
 K2Q  OAJ  CAN   single  1.409  0.020  1.409
 K2Q  CAN  CAM   single  1.534  0.020  1.534
 K2Q  CAM  OAC   single  1.404  0.020  1.404
 K2Q  OAB  HAB   single  0.850  0.020  0.980
 K2Q  CAI  HAI1  single  0.970  0.020  1.090
 K2Q  CAI  HAI2  single  0.970  0.020  1.090
 K2Q  CAG  HAG   single  0.930  0.020  1.080
 K2Q  CAN  HAN   single  0.970  0.020  1.090
 K2Q  OAD  HAD   single  0.850  0.020  0.980
 K2Q  CAF  HAF   single  0.930  0.020  1.080
 K2Q  CAE  HAE   single  0.930  0.020  1.080
 K2Q  CAH  HAH1  single  0.970  0.020  1.090
 K2Q  CAH  HAH2  single  0.970  0.020  1.090
 K2Q  CAM  HAM   single  0.970  0.020  1.090
 K2Q  OAC  HAC   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
 K2Q  CAL   CAK  OAB   112.22  3.000
 K2Q  CAL   CAK  OAA   124.97  3.000
 K2Q  OAB   CAK  OAA   122.81  3.000
 K2Q  HAB   OAB  CAK   109.96  3.000
 K2Q  CAG   CAL  CAI   122.52  3.000
 K2Q  CAG   CAL  CAK   117.49  3.000
 K2Q  CAI   CAL  CAK   119.98  3.000
 K2Q  HAI2  CAI  HAI1  105.74  3.000
 K2Q  HAI2  CAI  CAN   108.44  3.000
 K2Q  HAI1  CAI  CAN   110.27  3.000
 K2Q  HAI2  CAI  CAL   110.93  3.000
 K2Q  HAI1  CAI  CAL   110.23  3.000
 K2Q  CAN   CAI  CAL   111.09  3.000
 K2Q  HAG   CAG  CAO   115.80  3.000
 K2Q  HAG   CAG  CAL   119.67  3.000
 K2Q  CAO   CAG  CAL   124.53  3.000
 K2Q  CAM   CAO  CAF   111.16  3.000
 K2Q  CAM   CAO  OAD   106.60  3.000
 K2Q  CAF   CAO  OAD   108.55  3.000
 K2Q  CAM   CAO  CAG   111.17  3.000
 K2Q  CAF   CAO  CAG   109.73  3.000
 K2Q  OAD   CAO  CAG   109.53  3.000
 K2Q  HAD   OAD  CAO   108.57  3.000
 K2Q  HAF   CAF  CAE   117.79  3.000
 K2Q  HAF   CAF  CAO   114.32  3.000
 K2Q  CAE   CAF  CAO   127.86  3.000
 K2Q  HAE   CAE  CAH   116.02  3.000
 K2Q  HAE   CAE  CAF   118.15  3.000
 K2Q  CAH   CAE  CAF   125.77  3.000
 K2Q  HAH2  CAH  HAH1  106.00  3.000
 K2Q  HAH2  CAH  OAJ   112.16  3.000
 K2Q  HAH1  CAH  OAJ   106.28  3.000
 K2Q  HAH2  CAH  CAE   111.32  3.000
 K2Q  HAH1  CAH  CAE   108.65  3.000
 K2Q  OAJ   CAH  CAE   112.06  3.000
 K2Q  CAN   OAJ  CAH   118.15  3.000
 K2Q  HAN   CAN  CAM   107.59  3.000
 K2Q  HAN   CAN  OAJ   109.69  3.000
 K2Q  CAM   CAN  OAJ   114.17  3.000
 K2Q  HAN   CAN  CAI   109.52  3.000
 K2Q  CAM   CAN  CAI   110.09  3.000
 K2Q  OAJ   CAN  CAI   105.72  3.000
 K2Q  HAM   CAM  OAC   110.13  3.000
 K2Q  HAM   CAM  CAN   110.34  3.000
 K2Q  OAC   CAM  CAN   109.26  3.000
 K2Q  HAM   CAM  CAO   108.55  3.000
 K2Q  OAC   CAM  CAO   108.40  3.000
 K2Q  CAN   CAM  CAO   110.14  3.000
 K2Q  HAC   OAC  CAM   108.09  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
 K2Q  CONST_01  HAB  OAB  CAK  CAL   180.00   0.0  0
 K2Q  Var_01    CAO  CAG  CAL  CAI    -0.42  30.0  1
 K2Q  Var_02    CAN  CAI  CAL  CAG   -18.18  30.0  1
 K2Q  Var_03    CAH  CAE  CAF  CAO     7.36  30.0  2
 K2Q  Var_04    OAJ  CAH  CAE  CAF    33.79  30.0  3
 K2Q  Var_05    CAI  CAL  CAK  OAA  -176.14  30.0  2

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
 K2Q  chir_01  CAO  CAG  CAF  CAM  positiv
 K2Q  chir_02  CAN  OAJ  CAM  CAI  negativ
 K2Q  chir_03  CAM  OAC  CAN  CAO  negativ

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
 K2Q  plan-1  OAA  0.020
 K2Q  plan-1  CAK  0.020
 K2Q  plan-1  OAB  0.020
 K2Q  plan-1  CAL  0.020
 K2Q  plan-1  HAB  0.020

