# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:09:08 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-(2-ethoxyethoxy)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCO
#
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
 AE3  AE3  2-(2-ethoxyethoxy)ethanol  ligand  23  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AE3
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
 AE3  C1    C  CH3   0  -0.690  -3.8202   1.2529  -0.4124
 AE3  C2    C  CH2   0  -0.139  -3.1319   0.2192   0.4503
 AE3  O2    O  O2    0  -0.487  -1.8925  -0.1222  -0.1268
 AE3  C3    C  CH2   0  -0.168  -1.2003  -1.0946   0.6125
 AE3  C4    C  CH2   0  -0.168   0.1087  -1.4182  -0.0607
 AE3  O3    O  O2    0  -0.485   0.9567  -0.2997  -0.0187
 AE3  C5    C  CH2   0  -0.160   2.2053  -0.5428  -0.6158
 AE3  C6    C  CH2   0  -0.185   3.0679   0.6900  -0.5263
 AE3  O4    O  OH1   0  -0.672   3.3588   0.9640   0.8252
 AE3  H1C1  H  HCH3  0   0.228  -3.2199   2.1584  -0.5075
 AE3  H1C2  H  HCH3  0   0.228  -4.0223   0.8669  -1.4120
 AE3  H1C3  H  HCH3  0   0.231  -4.7731   1.5301   0.0377
 AE3  H2C1  H  HCH2  0   0.196  -2.9867   0.6124   1.4663
 AE3  H2C2  H  HCH2  0   0.195  -3.7677  -0.6719   0.5473
 AE3  H3C1  H  HCH2  0   0.202  -1.0159  -0.7510   1.6411
 AE3  H3C2  H  HCH2  0   0.204  -1.7833  -2.0234   0.6893
 AE3  H4C1  H  HCH2  0   0.205   0.5575  -2.2751   0.4618
 AE3  H4C2  H  HCH2  0   0.203  -0.0718  -1.7391  -1.0972
 AE3  H5C1  H  HCH2  0   0.201   2.7125  -1.3911  -0.1326
 AE3  H5C2  H  HCH2  0   0.204   2.0921  -0.8051  -1.6771
 AE3  H6C1  H  HCH2  0   0.202   3.9765   0.4955  -1.1103
 AE3  H6C2  H  HCH2  0   0.200   2.5529   1.5295  -1.0112
 AE3  H4    H  HOH1  0   0.455   3.9022   1.7561   0.8589

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
 AE3  C1  C2    single  1.512  0.020  1.512
 AE3  C1  H1C1  single  0.970  0.020  1.090
 AE3  C1  H1C2  single  0.970  0.020  1.090
 AE3  C1  H1C3  single  0.970  0.020  1.090
 AE3  C2  O2    single  1.409  0.020  1.409
 AE3  C2  H2C1  single  0.970  0.020  1.090
 AE3  C2  H2C2  single  0.970  0.020  1.090
 AE3  O2  C3    single  1.404  0.020  1.404
 AE3  C3  C4    single  1.507  0.020  1.507
 AE3  C3  H3C1  single  0.970  0.020  1.090
 AE3  C3  H3C2  single  0.970  0.020  1.090
 AE3  C4  O3    single  1.404  0.020  1.404
 AE3  C4  H4C1  single  0.970  0.020  1.090
 AE3  C4  H4C2  single  0.970  0.020  1.090
 AE3  O3  C5    single  1.405  0.020  1.405
 AE3  C5  C6    single  1.507  0.020  1.507
 AE3  C5  H5C1  single  0.970  0.020  1.090
 AE3  C5  H5C2  single  0.970  0.020  1.090
 AE3  C6  O4    single  1.409  0.020  1.409
 AE3  C6  H6C1  single  0.970  0.020  1.090
 AE3  C6  H6C2  single  0.970  0.020  1.090
 AE3  O4  H4    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
 AE3  H1C3  C1  H1C2  107.85  3.000
 AE3  H1C3  C1  H1C1  107.82  3.000
 AE3  H1C2  C1  H1C1  108.42  3.000
 AE3  H1C3  C1  C2    109.65  3.000
 AE3  H1C2  C1  C2    111.43  3.000
 AE3  H1C1  C1  C2    111.52  3.000
 AE3  H2C2  C2  H2C1  106.56  3.000
 AE3  H2C2  C2  O2    110.40  3.000
 AE3  H2C1  C2  O2    110.43  3.000
 AE3  H2C2  C2  C1    109.96  3.000
 AE3  H2C1  C2  C1    110.06  3.000
 AE3  O2    C2  C1    109.41  3.000
 AE3  C3    O2  C2    112.70  3.000
 AE3  H3C2  C3  H3C1  106.71  3.000
 AE3  H3C2  C3  C4    108.08  3.000
 AE3  H3C1  C3  C4    109.83  3.000
 AE3  H3C2  C3  O2    111.13  3.000
 AE3  H3C1  C3  O2    111.02  3.000
 AE3  C4    C3  O2    109.99  3.000
 AE3  H4C2  C4  H4C1  106.71  3.000
 AE3  H4C2  C4  O3    111.08  3.000
 AE3  H4C1  C4  O3    111.10  3.000
 AE3  H4C2  C4  C3    109.94  3.000
 AE3  H4C1  C4  C3    108.04  3.000
 AE3  O3    C4  C3    109.88  3.000
 AE3  C5    O3  C4    112.71  3.000
 AE3  H5C2  C5  H5C1  106.71  3.000
 AE3  H5C2  C5  C6    108.15  3.000
 AE3  H5C1  C5  C6    109.92  3.000
 AE3  H5C2  C5  O3    111.11  3.000
 AE3  H5C1  C5  O3    110.88  3.000
 AE3  C6    C5  O3    109.99  3.000
 AE3  H6C2  C6  H6C1  106.79  3.000
 AE3  H6C2  C6  O4    111.83  3.000
 AE3  H6C1  C6  O4    111.96  3.000
 AE3  H6C2  C6  C5    109.31  3.000
 AE3  H6C1  C6  C5    107.29  3.000
 AE3  O4    C6  C5    109.52  3.000
 AE3  H4    O4  C6    108.09  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
 AE3  Var_01  C4    C3  O2  C2   179.71  30.0  3
 AE3  Var_02  O3    C4  C3  O2    66.36  30.0  3
 AE3  Var_03  C6    C5  O3  C4  -179.51  30.0  3
 AE3  Var_04  O4    C6  C5  O3    65.17  30.0  3
 AE3  Var_05  H1C1  C1  C2  O2   -59.86  30.0  3
 AE3  Var_06  H2C1  C2  O2  C3    59.50  30.0  1

