# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:13:53 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2,5,8,11-tetraoxatridecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOC
#
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
 PGF  PGF  2,5,8,11-tetraoxatridecane  ligand  33  13  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PGF
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
 PGF  C7    C  CH3   0  -0.689  -5.0548   1.5826  -1.1104
 PGF  C8    C  CH2   0  -0.139  -4.3247   1.3594   0.1949
 PGF  O5    O  O2    0  -0.487  -3.5147   0.2114   0.0861
 PGF  C9    C  CH2   0  -0.167  -2.8285  -0.0827   1.2753
 PGF  C10   C  CH2   0  -0.169  -1.9512  -1.2920   1.0782
 PGF  O6    O  O2    0  -0.486  -0.9258  -0.9896   0.1662
 PGF  C11   C  CH2   0  -0.168  -0.0310  -2.0562  -0.0191
 PGF  C12   C  CH2   0  -0.169   1.0447  -1.6554  -0.9955
 PGF  O7    O  O2    0  -0.485   1.8059  -0.6058  -0.4557
 PGF  C13   C  CH2   0  -0.169   2.8584  -0.2050  -1.2954
 PGF  C14   C  CH2   0  -0.167   3.5620   0.9835  -0.6921
 PGF  O8    O  O2    0  -0.484   4.1766   0.6127   0.5149
 PGF  C15   C  CH3   0  -0.394   4.8411   1.6847   1.1313
 PGF  H71   H  HCH3  0   0.228  -4.3577   1.7200  -1.9378
 PGF  H72   H  HCH3  0   0.228  -5.7114   0.7449  -1.3483
 PGF  H73   H  HCH3  0   0.230  -5.6698   2.4795  -1.0399
 PGF  H81   H  HCH2  0   0.196  -3.7121   2.2391   0.4379
 PGF  H82   H  HCH2  0   0.195  -5.0470   1.2435   1.0151
 PGF  H91   H  HCH2  0   0.202  -2.2158   0.7709   1.6006
 PGF  H92   H  HCH2  0   0.205  -3.5310  -0.2962   2.0935
 PGF  H101  H  HCH2  0   0.206  -1.5387  -1.5760   2.0566
 PGF  H102  H  HCH2  0   0.204  -2.5537  -2.1425   0.7278
 PGF  H111  H  HCH2  0   0.204   0.4242  -2.3582   0.9354
 PGF  H112  H  HCH2  0   0.207  -0.5440  -2.9408  -0.4215
 PGF  H121  H  HCH2  0   0.206   1.6676  -2.5388  -1.1948
 PGF  H122  H  HCH2  0   0.204   0.5930  -1.3617  -1.9544
 PGF  H131  H  HCH2  0   0.204   3.5724  -1.0264  -1.4533
 PGF  H132  H  HCH2  0   0.206   2.4865   0.0882  -2.2870
 PGF  H141  H  HCH2  0   0.205   4.3022   1.3506  -1.4177
 PGF  H142  H  HCH2  0   0.203   2.8422   1.8000  -0.5336
 PGF  H151  H  HCH3  0   0.203   5.6437   2.0904   0.5032
 PGF  H152  H  HCH3  0   0.203   4.1581   2.5084   1.3746
 PGF  H153  H  HCH3  0   0.233   5.2834   1.3200   2.0579

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
 PGF  C7   C8    single  1.512  0.020  1.512
 PGF  C7   H71   single  0.970  0.020  1.090
 PGF  C7   H72   single  0.970  0.020  1.090
 PGF  C7   H73   single  0.970  0.020  1.090
 PGF  C8   O5    single  1.409  0.020  1.409
 PGF  C8   H81   single  0.970  0.020  1.090
 PGF  C8   H82   single  0.970  0.020  1.090
 PGF  O5   C9    single  1.404  0.020  1.404
 PGF  C9   C10   single  1.507  0.020  1.507
 PGF  C9   H91   single  0.970  0.020  1.090
 PGF  C9   H92   single  0.970  0.020  1.090
 PGF  C10  O6    single  1.405  0.020  1.405
 PGF  C10  H101  single  0.970  0.020  1.090
 PGF  C10  H102  single  0.970  0.020  1.090
 PGF  O6   C11   single  1.405  0.020  1.405
 PGF  C11  C12   single  1.507  0.020  1.507
 PGF  C11  H111  single  0.970  0.020  1.090
 PGF  C11  H112  single  0.970  0.020  1.090
 PGF  C12  O7    single  1.404  0.020  1.404
 PGF  C12  H121  single  0.970  0.020  1.090
 PGF  C12  H122  single  0.970  0.020  1.090
 PGF  O7   C13   single  1.405  0.020  1.405
 PGF  C13  C14   single  1.507  0.020  1.507
 PGF  C13  H131  single  0.970  0.020  1.090
 PGF  C13  H132  single  0.970  0.020  1.090
 PGF  C14  O8    single  1.404  0.020  1.404
 PGF  C14  H141  single  0.970  0.020  1.090
 PGF  C14  H142  single  0.970  0.020  1.090
 PGF  O8   C15   single  1.404  0.020  1.404
 PGF  C15  H151  single  0.970  0.020  1.090
 PGF  C15  H152  single  0.970  0.020  1.090
 PGF  C15  H153  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
 PGF  H73   C7   H72   107.85  3.000
 PGF  H73   C7   H71   107.82  3.000
 PGF  H72   C7   H71   108.43  3.000
 PGF  H73   C7   C8    109.76  3.000
 PGF  H72   C7   C8    111.44  3.000
 PGF  H71   C7   C8    111.40  3.000
 PGF  H82   C8   H81   106.60  3.000
 PGF  H82   C8   O5    110.46  3.000
 PGF  H81   C8   O5    110.41  3.000
 PGF  H82   C8   C7    110.02  3.000
 PGF  H81   C8   C7    109.98  3.000
 PGF  O5    C8   C7    109.34  3.000
 PGF  C9    O5   C8    112.72  3.000
 PGF  H92   C9   H91   106.65  3.000
 PGF  H92   C9   C10   108.27  3.000
 PGF  H91   C9   C10   109.70  3.000
 PGF  H92   C9   O5    111.02  3.000
 PGF  H91   C9   O5    111.11  3.000
 PGF  C10   C9   O5    109.99  3.000
 PGF  H102  C10  H101  106.82  3.000
 PGF  H102  C10  O6    111.07  3.000
 PGF  H101  C10  O6    111.07  3.000
 PGF  H102  C10  C9    110.09  3.000
 PGF  H101  C10  C9    108.03  3.000
 PGF  O6    C10  C9    109.69  3.000
 PGF  C11   O6   C10   112.77  3.000
 PGF  H112  C11  H111  106.85  3.000
 PGF  H112  C11  C12   108.07  3.000
 PGF  H111  C11  C12   109.87  3.000
 PGF  H112  C11  O6    111.24  3.000
 PGF  H111  C11  O6    110.96  3.000
 PGF  C12   C11  O6    109.77  3.000
 PGF  H122  C12  H121  106.81  3.000
 PGF  H122  C12  O7    110.99  3.000
 PGF  H121  C12  O7    111.29  3.000
 PGF  H122  C12  C11   110.04  3.000
 PGF  H121  C12  C11   107.95  3.000
 PGF  O7    C12  C11   109.67  3.000
 PGF  C13   O7   C12   112.93  3.000
 PGF  H132  C13  H131  106.82  3.000
 PGF  H132  C13  C14   107.99  3.000
 PGF  H131  C13  C14   110.08  3.000
 PGF  H132  C13  O7    111.22  3.000
 PGF  H131  C13  O7    111.05  3.000
 PGF  C14   C13  O7    109.60  3.000
 PGF  H142  C14  H141  106.73  3.000
 PGF  H142  C14  O8    111.01  3.000
 PGF  H141  C14  O8    111.15  3.000
 PGF  H142  C14  C13   109.73  3.000
 PGF  H141  C14  C13   108.26  3.000
 PGF  O8    C14  C13   109.88  3.000
 PGF  C15   O8   C14   112.51  3.000
 PGF  H153  C15  H152  108.38  3.000
 PGF  H153  C15  H151  108.28  3.000
 PGF  H152  C15  H151  107.74  3.000
 PGF  H153  C15  O8    108.06  3.000
 PGF  H152  C15  O8    112.08  3.000
 PGF  H151  C15  O8    112.16  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
 PGF  Var_01  C10   C9   O5   C8   -178.25  30.0  3
 PGF  Var_02  O6    C10  C9   O5     66.46  30.0  3
 PGF  Var_03  C12   C11  O6   C10  -179.43  30.0  3
 PGF  Var_04  O7    C12  C11  O6     64.12  30.0  3
 PGF  Var_05  C14   C13  O7   C12   175.99  30.0  3
 PGF  Var_06  O8    C14  C13  O7     64.94  30.0  3
 PGF  Var_07  H71   C7   C8   O5    -59.63  30.0  3
 PGF  Var_08  H81   C8   O5   C9     60.44  30.0  2
 PGF  Var_09  H151  C15  O8   C14   -61.05  30.0  3

