# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:43:43 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-(furan-2-yl)ethyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)OCCc1occc1
#
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
 FU0  FU0  '2-(furan-2-yl)ethyl hydrogen carbonate'  ligand  18  11  .  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_FU0
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
 FU0  C     C  C      0   0.551  -3.0830  -0.1959   0.1658
 FU0  C1    C  CH2    0  -0.573   0.3847   1.0068  -0.0879
 FU0  OXT   O  OC    -1  -0.626  -4.1183   0.4774   0.2027
 FU0  C2    C  CR5    0   0.358   1.7515   0.4336  -0.1721
 FU0  O2    O  O2     0  -0.519  -1.9408   0.5862   0.0288
 FU0  C3    C  CR15   0  -0.390   2.6386   0.3215  -1.1918
 FU0  C4    C  CR15   0  -0.332   3.7840  -0.3514  -0.6637
 FU0  C5    C  CR15   0  -0.018   3.5027  -0.5966   0.6357
 FU0  C1'   C  CH2    0  -0.117  -0.6938  -0.0694  -0.0011
 FU0  O41   O  O      0  -0.414   2.2743  -0.1265   0.9436
 FU0  O1    O  O      0  -0.625  -2.9314  -1.4219   0.2317
 FU0  H5    H  HCR5   0   0.275   4.0545  -1.0691   1.4321
 FU0  H1'   H  HCH2   0   0.200  -0.6074  -0.7366  -0.8656
 FU0  H1'A  H  HCH2   0   0.202  -0.5400  -0.6805   0.8938
 FU0  H1    H  HCH2   0   0.254   0.3079   1.6777   0.7729
 FU0  H1A   H  HCH2   0   0.258   0.2245   1.6142  -0.9810
 FU0  H3    H  HCR5   0   0.257   2.4935   0.6754  -2.2001
 FU0  H4    H  HCR5   0   0.259   4.6903  -0.6154  -1.1843

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
 FU0  O2    C    deloc     1.391  0.020  1.391
 FU0  O1    C    deloc     1.237  0.020  1.237
 FU0  C     OXT  deloc     1.236  0.020  1.236
 FU0  C2    C1   single    1.484  0.020  1.484
 FU0  H1A   C1   single    0.970  0.020  1.090
 FU0  C1    H1   single    0.970  0.020  1.090
 FU0  C1    C1'  single    1.526  0.020  1.526
 FU0  C3    C2   aromatic  1.356  0.020  1.356
 FU0  C2    O41  aromatic  1.353  0.020  1.353
 FU0  C1'   O2   single    1.409  0.020  1.409
 FU0  C4    C3   aromatic  1.430  0.020  1.430
 FU0  H3    C3   single    0.930  0.020  1.080
 FU0  H4    C4   single    0.930  0.020  1.080
 FU0  C4    C5   aromatic  1.352  0.020  1.352
 FU0  H5    C5   single    0.930  0.020  1.080
 FU0  C5    O41  aromatic  1.351  0.020  1.351
 FU0  H1'A  C1'  single    0.970  0.020  1.090
 FU0  C1'   H1'  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
 FU0  O1    C    O2   117.51  3.000
 FU0  O1    C    OXT  129.87  3.000
 FU0  O2    C    OXT  112.62  3.000
 FU0  H1A   C1   H1   106.99  3.000
 FU0  H1    C1   C1'  109.76  3.000
 FU0  H1A   C1   C1'  109.58  3.000
 FU0  C1'   C1   C2   112.43  3.000
 FU0  H1    C1   C2   110.24  3.000
 FU0  H1A   C1   C2   107.67  3.000
 FU0  O41   C2   C3   109.44  3.000
 FU0  O41   C2   C1   117.95  3.000
 FU0  C3    C2   C1   132.59  3.000
 FU0  C1'   O2   C    117.85  3.000
 FU0  H3    C3   C4   127.42  3.000
 FU0  H3    C3   C2   126.01  3.000
 FU0  C4    C3   C2   106.58  3.000
 FU0  H4    C4   C5   126.49  3.000
 FU0  C5    C4   C3   105.88  3.000
 FU0  H4    C4   C3   127.63  3.000
 FU0  H5    C5   O41  116.72  3.000
 FU0  O41   C5   C4   110.19  3.000
 FU0  H5    C5   C4   133.08  3.000
 FU0  H1'A  C1'  H1'  107.11  3.000
 FU0  H1'   C1'  O2   111.71  3.000
 FU0  H1'A  C1'  O2   111.52  3.000
 FU0  H1'   C1'  C1   109.20  3.000
 FU0  H1'A  C1'  C1   109.93  3.000
 FU0  O2    C1'  C1   107.37  3.000
 FU0  C5    O41  C2   107.91  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
 FU0  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 FU0  CONST_02  C4   C5   O41  C2      0.00   0.0  0
 FU0  CONST_03  C5   O41  C2   C3      0.00   0.0  0
 FU0  CONST_04  O41  C5   C4   C3      0.00   0.0  0
 FU0  CONST_05  O41  C2   C3   C4      0.00   0.0  0
 FU0  CONST_06  C4   C3   C2   C1    180.00   0.0  0
 FU0  CONST_07  C5   O41  C2   C1    180.00   0.0  0
 FU0  CONST_08  H4   C4   C3   C2    180.00   0.0  0
 FU0  CONST_09  H5   C5   O41  C2    180.00   0.0  0
 FU0  CONST_10  H3   C3   C4   C5    180.00   0.0  0
 FU0  CONST_11  C1'  O2   C    OXT   180.00   0.0  0
 FU0  CONST_12  O1   C    O2   C1'     0.00   0.0  0
 FU0  Var_01    C1'  C1   C2   C3    106.08  30.0  2
 FU0  Var_02    O2   C1'  C1   C2   -178.08  30.0  3
 FU0  Var_03    C1   C1'  O2   C    -177.29  30.0  1

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
 FU0  plan-1  C1   0.020
 FU0  plan-1  C2   0.020
 FU0  plan-1  C3   0.020
 FU0  plan-1  C4   0.020
 FU0  plan-1  C5   0.020
 FU0  plan-1  O41  0.020
 FU0  plan-1  H5   0.020
 FU0  plan-1  H3   0.020
 FU0  plan-1  H4   0.020
 FU0  plan-2  C    0.020
 FU0  plan-2  OXT  0.020
 FU0  plan-2  O2   0.020
 FU0  plan-2  C1'  0.020
 FU0  plan-2  O1   0.020

