# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:03:32 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-(hydroxymethyl)furan-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1oc(C=O)cc1
#
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
 FUX  FUX  5-(hydroxymethyl)furan-2-carbaldehyde  ligand  15  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUX
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
 FUX  C1   C  C1    0   0.063   0.6560  -2.1469  -4.0887
 FUX  C2   C  CR5   0   0.245   0.4444  -1.7062  -2.7280
 FUX  O3   O  O     0  -0.415  -0.1447  -2.5703  -1.8669
 FUX  C4   C  CR5   0   0.355  -0.2489  -1.9561  -0.6820
 FUX  C5   C  CR15  0  -0.351   0.2698  -0.6971  -0.7585
 FUX  C6   C  CR15  0  -0.291   0.7233  -0.5341  -2.0873
 FUX  C7   C  CH2   0  -0.249  -0.8519  -2.7139   0.4424
 FUX  O8   O  OH1   0  -0.664  -2.1675  -3.0770   0.0944
 FUX  OXT  O  O     0  -0.390   1.1827  -1.4579  -4.9360
 FUX  H1   H  H     0   0.207   0.3013  -3.1678  -4.3070
 FUX  H5   H  HCR5  0   0.278   0.3132   0.0216   0.0433
 FUX  H6   H  HCR5  0   0.284   1.1909   0.3352  -2.5203
 FUX  H71  H  HCH2  0   0.237  -0.2326  -3.5937   0.6573
 FUX  H72  H  HCH2  0   0.228  -0.8120  -2.0749   1.3313
 FUX  HO8  H  HOH1  0   0.464  -2.4639  -3.7448   0.7200

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
 FUX  C1  C2   single    1.446  0.020  1.446
 FUX  C1  OXT  double    1.212  0.020  1.212
 FUX  C1  H1   single    0.930  0.020  1.080
 FUX  C2  O3   aromatic  1.355  0.020  1.355
 FUX  C2  C6   aromatic  1.365  0.020  1.365
 FUX  O3  C4   aromatic  1.339  0.020  1.339
 FUX  C4  C5   aromatic  1.364  0.020  1.364
 FUX  C4  C7   single    1.484  0.020  1.484
 FUX  C5  C6   aromatic  1.414  0.020  1.414
 FUX  C5  H5   single    0.930  0.020  1.080
 FUX  C6  H6   single    0.930  0.020  1.080
 FUX  C7  O8   single    1.408  0.020  1.408
 FUX  C7  H71  single    0.970  0.020  1.090
 FUX  C7  H72  single    0.970  0.020  1.090
 FUX  O8  HO8  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
 FUX  H1   C1  OXT  121.84  3.000
 FUX  H1   C1  C2   114.93  3.000
 FUX  OXT  C1  C2   123.23  3.000
 FUX  C6   C2  O3   109.77  3.000
 FUX  C6   C2  C1   132.36  3.000
 FUX  O3   C2  C1   117.86  3.000
 FUX  C4   O3  C2   107.69  3.000
 FUX  C7   C4  C5   131.95  3.000
 FUX  C7   C4  O3   117.90  3.000
 FUX  C5   C4  O3   110.14  3.000
 FUX  H5   C5  C6   127.56  3.000
 FUX  H5   C5  C4   126.11  3.000
 FUX  C6   C5  C4   106.33  3.000
 FUX  H6   C6  C5   127.58  3.000
 FUX  H6   C6  C2   126.35  3.000
 FUX  C5   C6  C2   106.07  3.000
 FUX  H72  C7  H71  106.75  3.000
 FUX  H72  C7  O8   112.64  3.000
 FUX  H71  C7  O8   111.65  3.000
 FUX  H72  C7  C4   107.58  3.000
 FUX  H71  C7  C4   109.18  3.000
 FUX  O8   C7  C4   108.90  3.000
 FUX  HO8  O8  C7   107.83  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
 FUX  CONST_01  C5   C4  O3  C2     0.00   0.0  0
 FUX  CONST_02  C4   C5  C6  C2     0.00   0.0  0
 FUX  CONST_03  C5   C6  C2  O3     0.00   0.0  0
 FUX  CONST_04  C6   C5  C4  O3     0.00   0.0  0
 FUX  CONST_05  C6   C2  O3  C4     0.00   0.0  0
 FUX  CONST_06  C4   O3  C2  C1   180.00   0.0  0
 FUX  CONST_07  C5   C6  C2  C1   180.00   0.0  0
 FUX  CONST_08  C7   C4  O3  C2   180.00   0.0  0
 FUX  CONST_09  C7   C4  C5  C6   180.00   0.0  0
 FUX  CONST_10  H5   C5  C6  C2   180.00   0.0  0
 FUX  CONST_11  H6   C6  C2  O3   180.00   0.0  0
 FUX  Var_01    OXT  C1  C2  O3  -179.43  30.0  2
 FUX  Var_02    O8   C7  C4  O3   -60.17  30.0  2

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
 FUX  plan-1  C1   0.020
 FUX  plan-1  C2   0.020
 FUX  plan-1  O3   0.020
 FUX  plan-1  C4   0.020
 FUX  plan-1  C5   0.020
 FUX  plan-1  C6   0.020
 FUX  plan-1  C7   0.020
 FUX  plan-1  H5   0.020
 FUX  plan-1  H6   0.020
 FUX  plan-2  C1   0.020
 FUX  plan-2  C2   0.020
 FUX  plan-2  OXT  0.020
 FUX  plan-2  H1   0.020

