# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 10:28:24 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (5-formylfuran-2-yl)methyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)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
 8MV  8MV  '(5-formylfuran-2-yl)methyl acetate'  ligand  20  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MV
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
 8MV  C1   C  C1    0   0.064   3.1244   1.2254  -0.0916
 8MV  C2   C  CR5   0   0.248   2.1798   0.1407   0.0748
 8MV  C3   C  CR15  0  -0.288   2.3001  -1.1034   0.6214
 8MV  C4   C  CR15  0  -0.347   1.0276  -1.7080   0.5014
 8MV  C5   C  CR5   0   0.344   0.2270  -0.7913  -0.1106
 8MV  C7   C  CH2   0  -0.269  -1.1930  -0.8486  -0.5229
 8MV  C9   C  C     0   0.579  -3.2142   0.2300   0.0322
 8MV  C11  C  CH3   0  -0.770  -3.8353   1.3198   0.8516
 8MV  O6   O  O     0  -0.414   0.9163   0.3260  -0.3742
 8MV  O8   O  O2    0  -0.452  -1.9048   0.1218   0.2515
 8MV  O10  O  O     0  -0.453  -3.8062  -0.4620  -0.7569
 8MV  H1   H  H     0   0.210   2.7205   2.1259  -0.5824
 8MV  H4   H  HCR5  0   0.287   3.1909  -1.5272   1.0556
 8MV  H5   H  HCR5  0   0.282   0.7336  -2.6927   0.8261
 8MV  H6   H  HCH2  0   0.272  -1.3004  -0.6347  -1.5895
 8MV  H7   H  HCH2  0   0.272  -1.5731  -1.8543  -0.3379
 8MV  H8   H  HCH3  0   0.265  -3.2647   1.5470   1.7486
 8MV  H9   H  HCH3  0   0.282  -3.8882   2.2275   0.2470
 8MV  H10  H  HCH3  0   0.271  -4.8521   1.0460   1.1233
 8MV  O1   O  O     0  -0.385   4.2768   1.1589   0.2765

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
 8MV  C1   C2   single    1.448  0.020  1.448
 8MV  C2   C3   aromatic  1.364  0.020  1.364
 8MV  C2   O6   aromatic  1.354  0.020  1.354
 8MV  C3   C4   aromatic  1.414  0.020  1.414
 8MV  O6   C5   aromatic  1.339  0.020  1.339
 8MV  C4   C5   aromatic  1.362  0.020  1.362
 8MV  O10  C9   double    1.205  0.020  1.205
 8MV  C5   C7   single    1.480  0.020  1.480
 8MV  O8   C9   single    1.332  0.020  1.332
 8MV  O8   C7   single    1.431  0.020  1.431
 8MV  C9   C11  single    1.498  0.020  1.498
 8MV  C1   H1   single    0.930  0.020  1.080
 8MV  C3   H4   single    0.930  0.020  1.080
 8MV  C4   H5   single    0.930  0.020  1.080
 8MV  C7   H6   single    0.970  0.020  1.090
 8MV  C7   H7   single    0.970  0.020  1.090
 8MV  C11  H8   single    0.970  0.020  1.090
 8MV  C11  H9   single    0.970  0.020  1.090
 8MV  C11  H10  single    0.970  0.020  1.090
 8MV  C1   O1   double    1.212  0.020  1.212

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
 8MV  O1   C1   H1   121.92  3.000
 8MV  O1   C1   C2   122.99  3.000
 8MV  H1   C1   C2   115.10  3.000
 8MV  O6   C2   C3   109.88  3.000
 8MV  O6   C2   C1   117.92  3.000
 8MV  C3   C2   C1   132.20  3.000
 8MV  H4   C3   C4   127.58  3.000
 8MV  H4   C3   C2   126.36  3.000
 8MV  C4   C3   C2   106.06  3.000
 8MV  H5   C4   C5   126.15  3.000
 8MV  H5   C4   C3   127.64  3.000
 8MV  C5   C4   C3   106.21  3.000
 8MV  O6   C5   C7   118.13  3.000
 8MV  C7   C5   C4   131.53  3.000
 8MV  O6   C5   C4   110.33  3.000
 8MV  H7   C7   H6   108.15  3.000
 8MV  H7   C7   O8   111.11  3.000
 8MV  H6   C7   O8   110.27  3.000
 8MV  H7   C7   C5   108.84  3.000
 8MV  H6   C7   C5   111.01  3.000
 8MV  O8   C7   C5   107.47  3.000
 8MV  O10  C9   O8   122.97  3.000
 8MV  O8   C9   C11  112.12  3.000
 8MV  O10  C9   C11  124.90  3.000
 8MV  H10  C11  H9   107.60  3.000
 8MV  H10  C11  H8   109.70  3.000
 8MV  H9   C11  H8   107.98  3.000
 8MV  H10  C11  C9   109.95  3.000
 8MV  H9   C11  C9   108.78  3.000
 8MV  H8   C11  C9   112.69  3.000
 8MV  C5   O6   C2   107.52  3.000
 8MV  C9   O8   C7   117.06  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
 8MV  CONST_01  C5   C4   C3  C2    0.00   0.0  0
 8MV  CONST_02  C4   C5   O6  C2    0.00   0.0  0
 8MV  CONST_03  C5   O6   C2  C3    0.00   0.0  0
 8MV  CONST_04  O6   C5   C4  C3    0.00   0.0  0
 8MV  CONST_05  O6   C2   C3  C4    0.00   0.0  0
 8MV  CONST_06  C4   C3   C2  C1  180.00   0.0  0
 8MV  CONST_07  C5   O6   C2  C1  180.00   0.0  0
 8MV  CONST_08  C7   C5   O6  C2  180.00   0.0  0
 8MV  CONST_09  C7   C5   C4  C3  180.00   0.0  0
 8MV  CONST_10  H5   C4   C3  C2  180.00   0.0  0
 8MV  CONST_11  H4   C3   C4  C5  180.00   0.0  0
 8MV  Var_01    O1   C1   C2  C3   -0.01  30.0  2
 8MV  Var_02    O8   C7   C5  C4  115.41  30.0  2
 8MV  Var_03    O10  C9   O8  C7    1.45  30.0  3
 8MV  Var_04    H8   C11  C9  O8  -24.13  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
 8MV  plan-1  C1   0.020
 8MV  plan-1  C2   0.020
 8MV  plan-1  C3   0.020
 8MV  plan-1  C4   0.020
 8MV  plan-1  C5   0.020
 8MV  plan-1  C7   0.020
 8MV  plan-1  O6   0.020
 8MV  plan-1  H4   0.020
 8MV  plan-1  H5   0.020
 8MV  plan-2  C9   0.020
 8MV  plan-2  C11  0.020
 8MV  plan-2  O8   0.020
 8MV  plan-2  O10  0.020
 8MV  plan-3  C1   0.020
 8MV  plan-3  C2   0.020
 8MV  plan-3  H1   0.020
 8MV  plan-3  O1   0.020

