# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:40:41 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-[2-(2-ethoxyethoxy)ethoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCO
#
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
 FWN  FWN  2-[2-(2-ethoxyethoxy)ethoxy]ethanol  ligand  30  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FWN
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
 FWN  O4   O  OH1   0  -0.672  -4.7081   0.5980  -1.0935
 FWN  C5   C  CH2   0  -0.185  -4.0071   1.4573  -0.2238
 FWN  C6   C  CH2   0  -0.160  -3.2913   0.6417   0.8220
 FWN  O7   O  O2    0  -0.486  -2.2878  -0.1364   0.2201
 FWN  C8   C  CH2   0  -0.167  -1.6066  -0.9510   1.1397
 FWN  C9   C  CH2   0  -0.169  -0.5200  -1.7191   0.4325
 FWN  O10  O  O2    0  -0.486   0.4715  -0.8303  -0.0159
 FWN  C11  C  CH2   0  -0.169   1.5287  -1.4801  -0.6745
 FWN  C12  C  CH2   0  -0.169   2.5539  -0.4674  -1.1154
 FWN  O13  O  O2    0  -0.486   3.1590   0.1213   0.0063
 FWN  C14  C  CH2   0  -0.141   4.1442   1.0671  -0.3409
 FWN  C1   C  CH3   0  -0.690   4.7459   1.6462   0.9196
 FWN  H1   H  HOH1  0   0.455  -5.1741   1.1395  -1.7364
 FWN  H2   H  HCH2  0   0.200  -3.2790   2.0777  -0.7624
 FWN  H3   H  HCH2  0   0.202  -4.6807   2.1449   0.3034
 FWN  H4   H  HCH2  0   0.204  -2.8622   1.3317   1.5623
 FWN  H5   H  HCH2  0   0.201  -4.0122   0.0086   1.3599
 FWN  H6   H  HCH2  0   0.203  -1.1712  -0.3512   1.9522
 FWN  H7   H  HCH2  0   0.206  -2.2886  -1.6731   1.6102
 FWN  H8   H  HCH2  0   0.207  -0.1034  -2.4537   1.1356
 FWN  H9   H  HCH2  0   0.204  -0.9491  -2.2886  -0.4050
 FWN  H10  H  HCH2  0   0.203   2.0001  -2.2296  -0.0224
 FWN  H11  H  HCH2  0   0.206   1.1710  -2.0141  -1.5661
 FWN  H12  H  HCH2  0   0.205   3.2962  -0.9840  -1.7403
 FWN  H13  H  HCH2  0   0.203   2.0786   0.2927  -1.7527
 FWN  H14  H  HCH2  0   0.196   4.9276   0.5975  -0.9524
 FWN  H15  H  HCH2  0   0.197   3.7078   1.8681  -0.9541
 FWN  H16  H  HCH3  0   0.231   5.5109   2.3781   0.6612
 FWN  H17  H  HCH3  0   0.229   3.9923   2.1504   1.5255
 FWN  H18  H  HCH3  0   0.228   5.2155   0.8730   1.5284

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
 FWN  C9   O10  single  1.405  0.020  1.405
 FWN  C9   C8   single  1.507  0.020  1.507
 FWN  O10  C11  single  1.405  0.020  1.405
 FWN  C11  C12  single  1.507  0.020  1.507
 FWN  C8   O7   single  1.405  0.020  1.405
 FWN  O7   C6   single  1.405  0.020  1.405
 FWN  O13  C12  single  1.404  0.020  1.404
 FWN  O13  C14  single  1.409  0.020  1.409
 FWN  C6   C5   single  1.507  0.020  1.507
 FWN  C1   C14  single  1.512  0.020  1.512
 FWN  C5   O4   single  1.409  0.020  1.409
 FWN  O4   H1   single  0.850  0.020  0.980
 FWN  C5   H2   single  0.970  0.020  1.090
 FWN  C5   H3   single  0.970  0.020  1.090
 FWN  C6   H4   single  0.970  0.020  1.090
 FWN  C6   H5   single  0.970  0.020  1.090
 FWN  C8   H6   single  0.970  0.020  1.090
 FWN  C8   H7   single  0.970  0.020  1.090
 FWN  C9   H8   single  0.970  0.020  1.090
 FWN  C9   H9   single  0.970  0.020  1.090
 FWN  C11  H10  single  0.970  0.020  1.090
 FWN  C11  H11  single  0.970  0.020  1.090
 FWN  C12  H12  single  0.970  0.020  1.090
 FWN  C12  H13  single  0.970  0.020  1.090
 FWN  C14  H14  single  0.970  0.020  1.090
 FWN  C14  H15  single  0.970  0.020  1.090
 FWN  C1   H16  single  0.970  0.020  1.090
 FWN  C1   H17  single  0.970  0.020  1.090
 FWN  C1   H18  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
 FWN  H1   O4   C5   108.09  3.000
 FWN  H3   C5   H2   106.78  3.000
 FWN  H3   C5   C6   107.30  3.000
 FWN  H2   C5   C6   109.35  3.000
 FWN  H3   C5   O4   111.91  3.000
 FWN  H2   C5   O4   111.82  3.000
 FWN  C6   C5   O4   109.54  3.000
 FWN  H5   C6   H4   106.73  3.000
 FWN  H5   C6   O7   111.03  3.000
 FWN  H4   C6   O7   110.93  3.000
 FWN  H5   C6   C5   109.84  3.000
 FWN  H4   C6   C5   108.24  3.000
 FWN  O7   C6   C5   109.98  3.000
 FWN  C8   O7   C6   112.76  3.000
 FWN  H7   C8   H6   106.72  3.000
 FWN  H7   C8   C9   108.27  3.000
 FWN  H6   C8   C9   109.84  3.000
 FWN  H7   C8   O7   111.12  3.000
 FWN  H6   C8   O7   111.06  3.000
 FWN  C9   C8   O7   109.75  3.000
 FWN  H9   C9   H8   106.79  3.000
 FWN  H9   C9   O10  111.09  3.000
 FWN  H8   C9   O10  111.07  3.000
 FWN  H9   C9   C8   109.88  3.000
 FWN  H8   C9   C8   108.29  3.000
 FWN  O10  C9   C8   109.64  3.000
 FWN  C11  O10  C9   112.83  3.000
 FWN  H11  C11  H10  106.82  3.000
 FWN  H11  C11  C12  108.09  3.000
 FWN  H10  C11  C12  109.87  3.000
 FWN  H11  C11  O10  111.11  3.000
 FWN  H10  C11  O10  111.09  3.000
 FWN  C12  C11  O10  109.77  3.000
 FWN  H13  C12  H12  106.69  3.000
 FWN  H13  C12  O13  111.06  3.000
 FWN  H12  C12  O13  111.12  3.000
 FWN  H13  C12  C11  109.87  3.000
 FWN  H12  C12  C11  108.05  3.000
 FWN  O13  C12  C11  109.95  3.000
 FWN  C14  O13  C12  112.70  3.000
 FWN  H15  C14  H14  106.50  3.000
 FWN  H15  C14  C1   110.12  3.000
 FWN  H14  C14  C1   110.11  3.000
 FWN  H15  C14  O13  110.42  3.000
 FWN  H14  C14  O13  110.40  3.000
 FWN  C1   C14  O13  109.26  3.000
 FWN  H18  C1   H17  108.37  3.000
 FWN  H18  C1   H16  107.83  3.000
 FWN  H17  C1   H16  107.84  3.000
 FWN  H18  C1   C14  111.42  3.000
 FWN  H17  C1   C14  111.43  3.000
 FWN  H16  C1   C14  109.81  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
 FWN  Var_01  O7   C6   C5   O4     65.94  30.0  1
 FWN  Var_02  C9   C8   O7   C6   -178.15  30.0  1
 FWN  Var_03  O10  C9   C8   O7     66.95  30.0  1
 FWN  Var_04  C12  C11  O10  C9   -179.58  30.0  3
 FWN  Var_05  O13  C12  C11  O10    66.01  30.0  3
 FWN  Var_06  C1   C14  O13  C12  -179.79  30.0  3
 FWN  Var_07  H16  C1   C14  O13   179.90  30.0  3

