# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:22:37 2021
#   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  26  14  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.670  13.8124  3.5013  41.8805
 48P  CAM   C  CH1   0  -0.002  13.4090  2.6180  40.8610
 48P  CAL   C  CH1   0   0.054  11.9286  2.3333  41.0292
 48P  OAD   O  OH1   0  -0.672  11.7569  1.6274  42.2350
 48P  CAI   C  CH2   0  -0.519  11.4386  1.5228  39.8358
 48P  CAN   C  CT    0   0.054  11.5370  2.3406  38.5404
 48P  CAJ   C  C     0   0.532  11.3371  1.3821  37.3658
 48P  OAC   O  O     0  -0.434  10.2961  1.2809  36.7678
 48P  OAA   O  OH1   0  -0.577  12.4125  0.6568  37.1174
 48P  OAF   O  OH1   0  -0.662  10.5595  3.3489  38.4833
 48P  CAG   C  C1    0  -0.223  12.8718  3.0267  38.4487
 48P  CAK   C  C     0   0.034  13.6926  3.1837  39.4827
 48P  CAH   C  CH2   0  -0.229  14.9640  3.9677  39.3344
 48P  OAB   O  OH1   0  -0.672  16.0156  3.2557  39.9571
 48P  HAE   H  HOH1  0   0.453  14.7752  3.4871  41.9136
 48P  HAM   H  HCH1  0   0.227  13.9437  1.6590  40.9467
 48P  HAL   H  HCH1  0   0.215  11.3911  3.2915  41.0547
 48P  HAD   H  HOH1  0   0.452  10.8132  1.5533  42.4081
 48P  HAI1  H  HCH2  0   0.254  12.0348  0.6086  39.7612
 48P  HAI2  H  HCH2  0   0.267  10.3997  1.2142  39.9888
 48P  HAF   H  HOH1  0   0.448   9.6967  2.9397  38.3431
 48P  HAG   H  H     0   0.264  13.1394  3.4479  37.4840
 48P  HAA   H  HOH1  0   0.488  12.2384  0.0269  36.4007
 48P  HAH1  H  HCH2  0   0.226  15.1667  4.1427  38.2719
 48P  HAH2  H  HCH2  0   0.227  14.8287  4.9534  39.7966
 48P  HAB   H  HOH1  0   0.463  16.7697  3.8462  40.0429

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  1.408  0.020  1.408
 48P  CAM  CAL   single  1.517  0.020  1.517
 48P  CAM  CAK   single  1.517  0.020  1.517
 48P  CAL  OAD   single  1.408  0.020  1.408
 48P  CAL  CAI   single  1.524  0.020  1.524
 48P  CAI  CAN   single  1.535  0.020  1.535
 48P  CAN  CAJ   single  1.529  0.020  1.529
 48P  CAN  OAF   single  1.405  0.020  1.405
 48P  CAN  CAG   single  1.504  0.020  1.504
 48P  CAJ  OAC   double  1.205  0.020  1.205
 48P  CAJ  OAA   single  1.321  0.020  1.321
 48P  CAG  CAK   double  1.330  0.020  1.330
 48P  CAK  CAH   single  1.501  0.020  1.501
 48P  CAH  OAB   single  1.414  0.020  1.414
 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  OAA  HAA   single  0.850  0.020  0.980
 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   107.58  3.000
 48P  HAM   CAM  CAK   107.74  3.000
 48P  HAM   CAM  CAL   107.56  3.000
 48P  CAK   CAM  CAL   110.69  3.000
 48P  HAM   CAM  OAE   110.54  3.000
 48P  CAK   CAM  OAE   111.74  3.000
 48P  CAL   CAM  OAE   108.49  3.000
 48P  HAL   CAL  CAI   108.96  3.000
 48P  HAL   CAL  OAD   110.96  3.000
 48P  CAI   CAL  OAD   111.41  3.000
 48P  HAL   CAL  CAM   108.43  3.000
 48P  CAI   CAL  CAM   109.08  3.000
 48P  OAD   CAL  CAM   107.94  3.000
 48P  HAD   OAD  CAL   108.20  3.000
 48P  HAI2  CAI  HAI1  106.93  3.000
 48P  HAI2  CAI  CAN   109.21  3.000
 48P  HAI1  CAI  CAN   110.65  3.000
 48P  HAI2  CAI  CAL   110.23  3.000
 48P  HAI1  CAI  CAL   108.83  3.000
 48P  CAN   CAI  CAL   110.91  3.000
 48P  CAG   CAN  OAF   106.71  3.000
 48P  CAG   CAN  CAJ   110.81  3.000
 48P  OAF   CAN  CAJ   109.12  3.000
 48P  CAG   CAN  CAI   110.58  3.000
 48P  OAF   CAN  CAI   111.83  3.000
 48P  CAJ   CAN  CAI   107.81  3.000
 48P  OAA   CAJ  OAC   124.34  3.000
 48P  OAA   CAJ  CAN   112.48  3.000
 48P  OAC   CAJ  CAN   123.15  3.000
 48P  HAA   OAA  CAJ   110.46  3.000
 48P  HAF   OAF  CAN   108.88  3.000
 48P  HAG   CAG  CAK   119.53  3.000
 48P  HAG   CAG  CAN   116.74  3.000
 48P  CAK   CAG  CAN   123.68  3.000
 48P  CAH   CAK  CAG   120.52  3.000
 48P  CAH   CAK  CAM   116.30  3.000
 48P  CAG   CAK  CAM   123.18  3.000
 48P  HAH2  CAH  HAH1  106.73  3.000
 48P  HAH2  CAH  OAB   111.00  3.000
 48P  HAH1  CAH  OAB   111.70  3.000
 48P  HAH2  CAH  CAK   108.86  3.000
 48P  HAH1  CAH  CAK   109.63  3.000
 48P  OAB   CAH  CAK   108.86  3.000
 48P  HAB   OAB  CAH   108.26  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  CONST_01  HAA  OAA  CAJ  CAN  180.00   0.0  0
 48P  Var_01    CAN  CAG  CAK  CAM    3.55  30.0  1
 48P  Var_02    OAB  CAH  CAK  CAM   45.74  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
 48P  plan-1  HAA  0.020

