# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:17:42 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (5-methylfuran-2-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(CO)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
 MW0  MW0  "(5-methylfuran-2-yl)methanol"
  ligand  16  8  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MW0
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
 MW0  C1  C  CH3   0  -0.752  37.6134  -38.9417  10.7975
 MW0  C2  C  CR5   0   0.346  37.9791  -37.5484  10.4522
 MW0  C6  C  CR15  0  -0.372  37.4369  -36.3477  10.7741
 MW0  C5  C  CR15  0  -0.359  38.2387  -35.3576  10.1281
 MW0  C4  C  CR5   0   0.322  39.2115  -36.0265   9.4655
 MW0  C7  C  CH2   0  -0.254  40.3366  -35.5785   8.6124
 MW0  O3  O  O     0  -0.428  39.0587  -37.3589   9.6619
 MW0  O8  O  OH1   0  -0.664  40.1049  -35.9891   7.2800
 MW0  H1  H  HCH3  0   0.252  37.3836  -39.5332   9.9093
 MW0  H2  H  HCH3  0   0.252  38.4157  -39.4521  11.3337
 MW0  H3  H  HCH3  0   0.256  36.7321  -38.9404  11.4356
 MW0  H4  H  HCR5  0   0.254  36.5684  -36.1887  11.3928
 MW0  H5  H  HCR5  0   0.257  38.1065  -34.2875  10.1526
 MW0  H6  H  HCH2  0   0.219  41.2802  -35.9883   8.9950
 MW0  H7  H  HCH2  0   0.217  40.4044  -34.4883   8.7046
 MW0  H8  H  HOH1  0   0.455  40.9057  -35.8175   6.7752

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
 MW0  O8  C7  single    1.413  0.020  1.413
 MW0  C7  C4  single    1.481  0.020  1.481
 MW0  C4  O3  aromatic  1.355  0.020  1.355
 MW0  C4  C5  aromatic  1.354  0.020  1.354
 MW0  O3  C2  aromatic  1.351  0.020  1.351
 MW0  C2  C1  single    1.481  0.020  1.481
 MW0  C2  C6  aromatic  1.356  0.020  1.356
 MW0  C5  C6  aromatic  1.428  0.020  1.428
 MW0  C1  H1  single    0.970  0.020  1.090
 MW0  C1  H2  single    0.970  0.020  1.090
 MW0  C1  H3  single    0.970  0.020  1.090
 MW0  C6  H4  single    0.930  0.020  1.080
 MW0  C5  H5  single    0.930  0.020  1.080
 MW0  C7  H6  single    0.970  0.020  1.090
 MW0  C7  H7  single    0.970  0.020  1.090
 MW0  O8  H8  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
 MW0  H3  C1  H2  107.92  3.000
 MW0  H3  C1  H1  107.89  3.000
 MW0  H2  C1  H1  107.52  3.000
 MW0  H3  C1  C2  109.61  3.000
 MW0  H2  C1  C2  111.90  3.000
 MW0  H1  C1  C2  111.84  3.000
 MW0  O3  C2  C6  109.52  3.000
 MW0  C6  C2  C1  132.74  3.000
 MW0  O3  C2  C1  117.74  3.000
 MW0  H4  C6  C5  127.54  3.000
 MW0  H4  C6  C2  126.08  3.000
 MW0  C5  C6  C2  106.38  3.000
 MW0  H5  C5  C4  126.12  3.000
 MW0  H5  C5  C6  127.49  3.000
 MW0  C4  C5  C6  106.39  3.000
 MW0  O3  C4  C7  117.79  3.000
 MW0  O3  C4  C5  109.50  3.000
 MW0  C7  C4  C5  132.70  3.000
 MW0  H7  C7  H6  106.79  3.000
 MW0  H7  C7  O8  112.23  3.000
 MW0  H6  C7  O8  111.17  3.000
 MW0  H7  C7  C4  107.41  3.000
 MW0  H6  C7  C4  109.83  3.000
 MW0  O8  C7  C4  109.30  3.000
 MW0  C4  O3  C2  108.21  3.000
 MW0  H8  O8  C7  107.84  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
 MW0  CONST_01  C5  C4  O3  C2     0.00   0.0  0
 MW0  CONST_02  C4  C5  C6  C2     0.00   0.0  0
 MW0  CONST_03  C4  O3  C2  C6     0.00   0.0  0
 MW0  CONST_04  O3  C4  C5  C6     0.00   0.0  0
 MW0  CONST_05  O3  C2  C6  C5     0.00   0.0  0
 MW0  CONST_06  C4  O3  C2  C1   180.00   0.0  0
 MW0  CONST_07  C5  C6  C2  C1   180.00   0.0  0
 MW0  CONST_08  C7  C4  O3  C2   180.00   0.0  0
 MW0  CONST_09  C7  C4  C5  C6   180.00   0.0  0
 MW0  CONST_10  H5  C5  C6  C2   180.00   0.0  0
 MW0  CONST_11  H4  C6  C5  C4   180.00   0.0  0
 MW0  CONST_12  H5  C5  C4  O3   180.00   0.0  0
 MW0  CONST_13  H4  C6  C2  O3   180.00   0.0  0
 MW0  Var_01    O8  C7  C4  C5  -112.28  30.0  1
 MW0  Var_02    O8  C7  C4  O3    67.34  30.0  1
 MW0  Var_03    H1  C1  C2  C6   119.56  30.0  2
 MW0  Var_04    H2  C1  C2  C6  -119.74  30.0  2
 MW0  Var_05    H3  C1  C2  C6    -0.05  30.0  2
 MW0  Var_06    H6  C7  C4  C5   125.51  30.0  1
 MW0  Var_07    H7  C7  C4  C5     9.72  30.0  1
 MW0  Var_08    H6  C7  C4  O3   -54.87  30.0  1
 MW0  Var_09    H7  C7  C4  O3  -170.66  30.0  1
 MW0  Var_10    H1  C1  C2  O3   -60.48  30.0  2
 MW0  Var_11    H2  C1  C2  O3    60.22  30.0  2
 MW0  Var_12    H3  C1  C2  O3   179.90  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
 MW0  plan-1  C1  0.020
 MW0  plan-1  C2  0.020
 MW0  plan-1  C6  0.020
 MW0  plan-1  C5  0.020
 MW0  plan-1  C4  0.020
 MW0  plan-1  C7  0.020
 MW0  plan-1  O3  0.020
 MW0  plan-1  H4  0.020
 MW0  plan-1  H5  0.020

