# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:07:44 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)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
 48P  48P  '(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid'  ligand  25  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_48P
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
 48P  OAE   O  OH1    0  -0.677   3.1111   0.2886  -0.1382
 48P  CAM   C  CR16   0  -0.044   1.7867   0.3204   0.3714
 48P  CAL   C  CR16   0   0.061   1.0709   1.5003  -0.2676
 48P  OAD   O  OH1    0  -0.679   1.6432   2.7261   0.1298
 48P  CAI   C  C      0  -0.483  -0.3845   1.4780   0.1470
 48P  CAN   C  CR6    0   0.037  -1.0901   0.2391  -0.4110
 48P  CAJ   C  C      0   0.410  -2.4539   0.0560   0.3145
 48P  OAC   O  O      0  -0.578  -2.4350  -0.2092   1.5236
 48P  OAA   O  OC    -1  -0.604  -3.4579   0.2055  -0.4197
 48P  OAF   O  OH1    0  -0.704  -1.3486   0.3901  -1.7917
 48P  CAG   C  CR16   0  -0.214  -0.2433  -0.9892  -0.2166
 48P  CAK   C  CR6    0  -0.023   1.0476  -0.9717   0.1065
 48P  CAH   C  CH2    0  -0.184   1.8660  -2.2172   0.2845
 48P  OAB   O  OH1    0  -0.666   1.0583  -3.3639   0.2147
 48P  HAE   H  HOH1   0   0.460   3.7153   0.0423   0.5669
 48P  HAM   H  HCR6   0   0.231   1.8109   0.4873   1.4591
 48P  HAL   H  HCR6   0   0.199   1.1344   1.3824  -1.3607
 48P  HAD   H  HOH1   0   0.443   2.5810   2.6942  -0.0879
 48P  HAI1  H  H      0   0.229  -0.4469   1.4782   1.2393
 48P  HAI2  H  H      0   0.241  -0.8968   2.3768  -0.2077
 48P  HAF   H  HOH1   0   0.425  -2.3257   0.4324  -1.8083
 48P  HAG   H  HCR6   0   0.241  -0.7363  -1.9394  -0.3934
 48P  HAH1  H  HCH2   0   0.216   2.6523  -2.2376  -0.4807
 48P  HAH2  H  HCH2   0   0.203   2.3899  -2.1541   1.2519
 48P  HAB   H  HOH1   0   0.459   1.6343  -4.1331   0.2240

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
 48P  OAE  CAM   single  1.419  0.020  1.419
 48P  CAM  CAL   single  1.521  0.020  1.521
 48P  CAM  CAK   single  1.512  0.020  1.512
 48P  CAL  OAD   single  1.410  0.020  1.410
 48P  CAL  CAI   single  1.514  0.020  1.514
 48P  CAI  CAN   single  1.531  0.020  1.531
 48P  CAN  CAJ   single  1.556  0.020  1.556
 48P  CAN  OAF   single  1.413  0.020  1.413
 48P  CAN  CAG   single  1.504  0.020  1.504
 48P  CAJ  OAC   deloc   1.238  0.020  1.238
 48P  CAJ  OAA   deloc   1.253  0.020  1.253
 48P  CAG  CAK   double  1.331  0.020  1.331
 48P  CAK  CAH   single  1.501  0.020  1.501
 48P  CAH  OAB   single  1.404  0.020  1.404
 48P  OAE  HAE   single  0.850  0.020  0.980
 48P  CAM  HAM   single  0.970  0.020  1.090
 48P  CAL  HAL   single  0.970  0.020  1.090
 48P  OAD  HAD   single  0.850  0.020  0.980
 48P  CAI  HAI1  single  0.970  0.020  1.090
 48P  CAI  HAI2  single  0.970  0.020  1.090
 48P  OAF  HAF   single  0.850  0.020  0.980
 48P  CAG  HAG   single  0.930  0.020  1.080
 48P  CAH  HAH1  single  0.970  0.020  1.090
 48P  CAH  HAH2  single  0.970  0.020  1.090
 48P  OAB  HAB   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
 48P  HAE   OAE  CAM   109.21  3.000
 48P  HAM   CAM  CAK   108.27  3.000
 48P  HAM   CAM  CAL   107.93  3.000
 48P  CAK   CAM  CAL   111.06  3.000
 48P  HAM   CAM  OAE   109.74  3.000
 48P  CAK   CAM  OAE   111.97  3.000
 48P  CAL   CAM  OAE   107.80  3.000
 48P  HAL   CAL  CAI   109.01  3.000
 48P  HAL   CAL  OAD   110.46  3.000
 48P  CAI   CAL  OAD   109.02  3.000
 48P  HAL   CAL  CAM   107.87  3.000
 48P  CAI   CAL  CAM   109.03  3.000
 48P  OAD   CAL  CAM   111.41  3.000
 48P  HAD   OAD  CAL   107.62  3.000
 48P  HAI2  CAI  HAI1  107.27  3.000
 48P  HAI2  CAI  CAN   109.33  3.000
 48P  HAI1  CAI  CAN   109.74  3.000
 48P  HAI2  CAI  CAL   110.45  3.000
 48P  HAI1  CAI  CAL   109.17  3.000
 48P  CAN   CAI  CAL   110.81  3.000
 48P  CAG   CAN  OAF   108.45  3.000
 48P  CAG   CAN  CAJ   109.70  3.000
 48P  OAF   CAN  CAJ   107.94  3.000
 48P  CAG   CAN  CAI   110.74  3.000
 48P  OAF   CAN  CAI   110.73  3.000
 48P  CAJ   CAN  CAI   109.22  3.000
 48P  OAA   CAJ  OAC   127.60  3.000
 48P  OAA   CAJ  CAN   114.53  3.000
 48P  OAC   CAJ  CAN   117.86  3.000
 48P  HAF   OAF  CAN   101.77  3.000
 48P  HAG   CAG  CAK   119.46  3.000
 48P  HAG   CAG  CAN   115.99  3.000
 48P  CAK   CAG  CAN   124.52  3.000
 48P  CAH   CAK  CAG   123.15  3.000
 48P  CAH   CAK  CAM   114.95  3.000
 48P  CAG   CAK  CAM   121.86  3.000
 48P  HAH2  CAH  HAH1  105.81  3.000
 48P  HAH2  CAH  OAB   111.34  3.000
 48P  HAH1  CAH  OAB   111.24  3.000
 48P  HAH2  CAH  CAK   108.41  3.000
 48P  HAH1  CAH  CAK   108.87  3.000
 48P  OAB   CAH  CAK   110.99  3.000
 48P  HAB   OAB  CAH   107.96  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
 48P  Var_01  CAN  CAG  CAK  CAM    2.67  30.0  1
 48P  Var_02  OAB  CAH  CAK  CAM  171.22  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
 48P  chir_01  CAM  OAE  CAL  CAK  negativ
 48P  chir_02  CAL  OAD  CAM  CAI  negativ
 48P  chir_03  CAN  CAI  CAJ  CAG  positiv

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
 48P  plan-1  CAN  0.020
 48P  plan-1  CAJ  0.020
 48P  plan-1  OAC  0.020
 48P  plan-1  OAA  0.020

