# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:46:21 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C/1OC(=C(O)C/1=O)C
#
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
 3XX  3XX  (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one  ligand  18  10  .  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_3XX
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
 3XX  OAC  O  O     0  -0.440   0.9871  -1.8751  -0.0722
 3XX  CAI  C  CR5   0   0.239   0.3230  -0.8488  -0.0381
 3XX  CAH  C  CR5   0   0.126  -1.1149  -0.7138  -0.0571
 3XX  OAD  O  OH1   0  -0.629  -2.0009  -1.7249  -0.1152
 3XX  CAG  C  CR5   0   0.310  -1.4070   0.6029  -0.0025
 3XX  CAB  C  CH3   0  -0.753  -2.7031   1.3072   0.0096
 3XX  OAF  O  O     0  -0.478  -0.2904   1.3777   0.0513
 3XX  CAJ  C  CR5   0   0.315   0.8037   0.5428   0.0322
 3XX  CAE  C  C1    0  -0.327   2.0456   1.0212   0.0740
 3XX  CAA  C  CH3   0  -0.709   3.2812   0.1837   0.0553
 3XX  H1   H  HOH1  0   0.475  -1.5202  -2.5611  -0.1468
 3XX  H2   H  HCH3  0   0.272  -2.8135   1.8996   0.9201
 3XX  H3   H  HCH3  0   0.272  -2.7818   1.9912  -0.8379
 3XX  H4   H  HCH3  0   0.267  -3.5284   0.6010  -0.0420
 3XX  H5   H  H     0   0.288   2.1634   2.0986   0.1250
 3XX  H6   H  HCH3  0   0.254   4.1660   0.8143   0.0787
 3XX  H7   H  HCH3  0   0.259   3.3227  -0.4892   0.9126
 3XX  H8   H  HCH3  0   0.259   3.3318  -0.4398  -0.8377

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
 3XX  CAB  CAG  single  1.475  0.020  1.475
 3XX  OAD  CAH  single  1.346  0.020  1.346
 3XX  CAG  CAH  double  1.350  0.020  1.350
 3XX  CAG  OAF  single  1.360  0.020  1.360
 3XX  CAH  CAI  single  1.444  0.020  1.444
 3XX  CAI  OAC  double  1.223  0.020  1.223
 3XX  CAI  CAJ  single  1.474  0.020  1.474
 3XX  OAF  CAJ  single  1.376  0.020  1.376
 3XX  CAJ  CAE  double  1.331  0.020  1.331
 3XX  CAE  CAA  single  1.493  0.020  1.493
 3XX  OAD  H1   single  0.850  0.020  0.980
 3XX  CAB  H2   single  0.970  0.020  1.090
 3XX  CAB  H3   single  0.970  0.020  1.090
 3XX  CAB  H4   single  0.970  0.020  1.090
 3XX  CAE  H5   single  0.930  0.020  1.080
 3XX  CAA  H6   single  0.970  0.020  1.090
 3XX  CAA  H7   single  0.970  0.020  1.090
 3XX  CAA  H8   single  0.970  0.020  1.090

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
 3XX  CAJ  CAI  CAH  103.71  3.000
 3XX  CAJ  CAI  OAC  128.06  3.000
 3XX  CAH  CAI  OAC  128.23  3.000
 3XX  CAG  CAH  OAD  126.32  3.000
 3XX  CAG  CAH  CAI  107.83  3.000
 3XX  OAD  CAH  CAI  125.86  3.000
 3XX  H1   OAD  CAH  108.94  3.000
 3XX  OAF  CAG  CAB  116.68  3.000
 3XX  OAF  CAG  CAH  112.31  3.000
 3XX  CAB  CAG  CAH  131.01  3.000
 3XX  H4   CAB  H3   108.38  3.000
 3XX  H4   CAB  H2   108.38  3.000
 3XX  H3   CAB  H2   107.47  3.000
 3XX  H4   CAB  CAG  110.87  3.000
 3XX  H3   CAB  CAG  110.86  3.000
 3XX  H2   CAB  CAG  110.77  3.000
 3XX  CAJ  OAF  CAG  107.85  3.000
 3XX  CAE  CAJ  OAF  121.54  3.000
 3XX  CAE  CAJ  CAI  130.16  3.000
 3XX  OAF  CAJ  CAI  108.30  3.000
 3XX  H5   CAE  CAA  117.89  3.000
 3XX  H5   CAE  CAJ  117.36  3.000
 3XX  CAA  CAE  CAJ  124.75  3.000
 3XX  H8   CAA  H7   106.81  3.000
 3XX  H8   CAA  H6   108.16  3.000
 3XX  H7   CAA  H6   108.07  3.000
 3XX  H8   CAA  CAE  111.68  3.000
 3XX  H7   CAA  CAE  111.58  3.000
 3XX  H6   CAA  CAE  110.37  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
 3XX  Var_01  CAA  CAE  CAJ  CAI    0.06  30.0  2
 3XX  Var_02  H2   CAB  CAG  CAH  119.94  30.0  3
 3XX  Var_03  H6   CAA  CAE  CAJ  178.89  30.0  3

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
 3XX  plan-1  OAC  0.020
 3XX  plan-1  CAI  0.020
 3XX  plan-1  CAH  0.020
 3XX  plan-1  OAD  0.020
 3XX  plan-1  CAG  0.020
 3XX  plan-1  CAB  0.020
 3XX  plan-1  OAF  0.020
 3XX  plan-1  CAJ  0.020
 3XX  plan-1  CAE  0.020

