# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:13:46 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: furan-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1occc1
#
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
 FU2  FU2  'furan-2-carbaldehyde     '  ligand  11  7  .  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_FU2
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
 FU2  C1   C  C1    0   0.071  -0.7270  -2.8370   0.3973
 FU2  C2   C  CR5   0   0.250  -0.2107  -2.0424  -0.6951
 FU2  O3   O  O     0  -0.394   0.0111  -2.6631  -1.8790
 FU2  C4   C  CR15  0   0.026   0.4786  -1.7457  -2.7292
 FU2  C5   C  CR15  0  -0.324   0.5699  -0.5294  -2.1249
 FU2  C6   C  CR15  0  -0.307   0.1201  -0.7220  -0.7974
 FU2  OXT  O  O     0  -0.390  -0.9621  -2.3819   1.4960
 FU2  H1   H  H     0   0.208  -0.8955  -3.9005   0.1599
 FU2  H4   H  HCR5  0   0.296   0.7079  -2.0796  -3.7285
 FU2  H5   H  HCR5  0   0.279   0.9151   0.3856  -2.5768
 FU2  H6   H  HCR5  0   0.285   0.0481   0.0166  -0.0157

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
 FU2  C1  C2   single    1.446  0.020  1.446
 FU2  C1  OXT  double    1.212  0.020  1.212
 FU2  C1  H1   single    0.930  0.020  1.080
 FU2  C2  O3   aromatic  1.355  0.020  1.355
 FU2  C2  C6   aromatic  1.365  0.020  1.365
 FU2  O3  C4   aromatic  1.335  0.020  1.335
 FU2  C4  C5   aromatic  1.361  0.020  1.361
 FU2  C4  H4   single    0.930  0.020  1.080
 FU2  C5  C6   aromatic  1.415  0.020  1.415
 FU2  C5  H5   single    0.930  0.020  1.080
 FU2  C6  H6   single    0.930  0.020  1.080

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
 FU2  H1   C1  OXT  121.84  3.000
 FU2  H1   C1  C2   114.96  3.000
 FU2  OXT  C1  C2   123.20  3.000
 FU2  C6   C2  O3   109.75  3.000
 FU2  C6   C2  C1   132.43  3.000
 FU2  O3   C2  C1   117.82  3.000
 FU2  C4   O3  C2   107.39  3.000
 FU2  H4   C4  C5   132.36  3.000
 FU2  H4   C4  O3   116.86  3.000
 FU2  C5   C4  O3   110.78  3.000
 FU2  H5   C5  C6   127.67  3.000
 FU2  H5   C5  C4   126.46  3.000
 FU2  C6   C5  C4   105.87  3.000
 FU2  H6   C6  C5   127.47  3.000
 FU2  H6   C6  C2   126.32  3.000
 FU2  C5   C6  C2   106.20  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
 FU2  CONST_01  C5   C4  O3  C2     0.00   0.0  0
 FU2  CONST_02  C4   C5  C6  C2     0.00   0.0  0
 FU2  CONST_03  C5   C6  C2  O3     0.00   0.0  0
 FU2  CONST_04  C6   C5  C4  O3     0.00   0.0  0
 FU2  CONST_05  C6   C2  O3  C4     0.00   0.0  0
 FU2  CONST_06  C4   O3  C2  C1   180.00   0.0  0
 FU2  CONST_07  C5   C6  C2  C1   180.00   0.0  0
 FU2  CONST_08  H4   C4  O3  C2   180.00   0.0  0
 FU2  CONST_09  H5   C5  C6  C2   180.00   0.0  0
 FU2  CONST_10  H6   C6  C2  O3   180.00   0.0  0
 FU2  Var_01    OXT  C1  C2  O3  -179.91  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
 FU2  plan-1  C1   0.020
 FU2  plan-1  C2   0.020
 FU2  plan-1  O3   0.020
 FU2  plan-1  C4   0.020
 FU2  plan-1  C5   0.020
 FU2  plan-1  C6   0.020
 FU2  plan-1  H4   0.020
 FU2  plan-1  H5   0.020
 FU2  plan-1  H6   0.020
 FU2  plan-2  C1   0.020
 FU2  plan-2  C2   0.020
 FU2  plan-2  OXT  0.020
 FU2  plan-2  H1   0.020

