# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:28:55 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-ethoxy-2-(2-ethoxyethoxy)ethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCC
#
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
 P4G  P4G  1-ethoxy-2-(2-ethoxyethoxy)ethane  ligand  29  11  .  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_P4G
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
 P4G  C8   C  CH3   0  -0.690  -4.4913   1.4131  -0.9017
 P4G  C7   C  CH2   0  -0.140  -3.8134   0.8853   0.3432
 P4G  O4   O  O2    0  -0.486  -2.7569   0.0306  -0.0291
 P4G  C6   C  CH2   0  -0.169  -2.1301  -0.5763   1.0709
 P4G  C5   C  CH2   0  -0.167  -1.0373  -1.4963   0.5897
 P4G  O3   O  O2    0  -0.487  -0.0029  -0.7345   0.0201
 P4G  C4   C  CH2   0  -0.168   1.0087  -1.5153  -0.5633
 P4G  C3   C  CH2   0  -0.168   2.1228  -0.6180  -1.0379
 P4G  O2   O  O2    0  -0.487   2.7639  -0.0292   0.0639
 P4G  C2   C  CH2   0  -0.141   3.7983   0.8504  -0.3134
 P4G  C1   C  CH3   0  -0.690   4.4418   1.4235   0.9290
 P4G  H81  H  HCH3  0   0.229  -3.7928   1.9653  -1.5314
 P4G  H82  H  HCH3  0   0.228  -4.9215   0.6049  -1.4939
 P4G  H83  H  HCH3  0   0.230  -5.2978   2.0907  -0.6221
 P4G  H71  H  HCH2  0   0.197  -3.4350   1.7198   0.9496
 P4G  H72  H  HCH2  0   0.196  -4.5406   0.3491   0.9693
 P4G  H61  H  HCH2  0   0.202  -1.7100   0.1762   1.7543
 P4G  H62  H  HCH2  0   0.205  -2.8478  -1.1690   1.6555
 P4G  H51  H  HCH2  0   0.207  -0.6717  -2.0774   1.4479
 P4G  H52  H  HCH2  0   0.203  -1.4475  -2.2156  -0.1336
 P4G  H41  H  HCH2  0   0.203   1.4026  -2.2536   0.1504
 P4G  H42  H  HCH2  0   0.207   0.6288  -2.0773  -1.4281
 P4G  H31  H  HCH2  0   0.205   2.8258  -1.2212  -1.6292
 P4G  H32  H  HCH2  0   0.202   1.7170   0.1496  -1.7130
 P4G  H21  H  HCH2  0   0.196   4.5490   0.3241  -0.9193
 P4G  H22  H  HCH2  0   0.197   3.3998   1.6607  -0.9403
 P4G  H11  H  HCH3  0   0.231   5.2401   2.1100   0.6479
 P4G  H12  H  HCH3  0   0.229   3.7215   1.9765   1.5326
 P4G  H13  H  HCH3  0   0.228   4.8808   0.6400   1.5476

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
 P4G  C8  C7   single  1.513  0.020  1.513
 P4G  C8  H81  single  0.970  0.020  1.090
 P4G  C8  H82  single  0.970  0.020  1.090
 P4G  C8  H83  single  0.970  0.020  1.090
 P4G  C7  O4   single  1.409  0.020  1.409
 P4G  C7  H71  single  0.970  0.020  1.090
 P4G  C7  H72  single  0.970  0.020  1.090
 P4G  O4  C6   single  1.404  0.020  1.404
 P4G  C6  C5   single  1.507  0.020  1.507
 P4G  C6  H61  single  0.970  0.020  1.090
 P4G  C6  H62  single  0.970  0.020  1.090
 P4G  C5  O3   single  1.405  0.020  1.405
 P4G  C5  H51  single  0.970  0.020  1.090
 P4G  C5  H52  single  0.970  0.020  1.090
 P4G  O3  C4   single  1.405  0.020  1.405
 P4G  C4  C3   single  1.507  0.020  1.507
 P4G  C4  H41  single  0.970  0.020  1.090
 P4G  C4  H42  single  0.970  0.020  1.090
 P4G  C3  O2   single  1.404  0.020  1.404
 P4G  C3  H31  single  0.970  0.020  1.090
 P4G  C3  H32  single  0.970  0.020  1.090
 P4G  O2  C2   single  1.409  0.020  1.409
 P4G  C2  C1   single  1.512  0.020  1.512
 P4G  C2  H21  single  0.970  0.020  1.090
 P4G  C2  H22  single  0.970  0.020  1.090
 P4G  C1  H11  single  0.970  0.020  1.090
 P4G  C1  H12  single  0.970  0.020  1.090
 P4G  C1  H13  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
 P4G  H83  C8  H82  107.95  3.000
 P4G  H83  C8  H81  107.90  3.000
 P4G  H82  C8  H81  108.33  3.000
 P4G  H83  C8  C7   109.72  3.000
 P4G  H82  C8  C7   111.41  3.000
 P4G  H81  C8  C7   111.40  3.000
 P4G  H72  C7  H71  106.49  3.000
 P4G  H72  C7  O4   110.53  3.000
 P4G  H71  C7  O4   110.38  3.000
 P4G  H72  C7  C8   110.03  3.000
 P4G  H71  C7  C8   110.09  3.000
 P4G  O4   C7  C8   109.29  3.000
 P4G  C6   O4  C7   112.95  3.000
 P4G  H62  C6  H61  106.73  3.000
 P4G  H62  C6  C5   108.31  3.000
 P4G  H61  C6  C5   109.82  3.000
 P4G  H62  C6  O4   110.99  3.000
 P4G  H61  C6  O4   111.19  3.000
 P4G  C5   C6  O4   109.72  3.000
 P4G  H52  C5  H51  106.98  3.000
 P4G  H52  C5  O3   111.26  3.000
 P4G  H51  C5  O3   111.00  3.000
 P4G  H52  C5  C6   109.80  3.000
 P4G  H51  C5  C6   108.34  3.000
 P4G  O3   C5  C6   109.40  3.000
 P4G  C4   O3  C5   113.40  3.000
 P4G  H42  C4  H41  106.92  3.000
 P4G  H42  C4  C3   108.19  3.000
 P4G  H41  C4  C3   109.84  3.000
 P4G  H42  C4  O3   111.22  3.000
 P4G  H41  C4  O3   111.19  3.000
 P4G  C3   C4  O3   109.40  3.000
 P4G  H32  C3  H31  106.78  3.000
 P4G  H32  C3  O2   110.94  3.000
 P4G  H31  C3  O2   111.12  3.000
 P4G  H32  C3  C4   109.64  3.000
 P4G  H31  C3  C4   108.39  3.000
 P4G  O2   C3  C4   109.88  3.000
 P4G  C2   O2  C3   112.76  3.000
 P4G  H22  C2  H21  106.63  3.000
 P4G  H22  C2  C1   110.09  3.000
 P4G  H21  C2  C1   110.11  3.000
 P4G  H22  C2  O2   110.29  3.000
 P4G  H21  C2  O2   110.49  3.000
 P4G  C1   C2  O2   109.21  3.000
 P4G  H13  C1  H12  108.44  3.000
 P4G  H13  C1  H11  107.70  3.000
 P4G  H12  C1  H11  107.89  3.000
 P4G  H13  C1  C2   111.41  3.000
 P4G  H12  C1  C2   111.47  3.000
 P4G  H11  C1  C2   109.79  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
 P4G  Var_01  C5   C6  O4  C7   178.67  30.0  3
 P4G  Var_02  O3   C5  C6  O4    67.81  30.0  3
 P4G  Var_03  C3   C4  O3  C5  -175.16  30.0  3
 P4G  Var_04  O2   C3  C4  O3    67.24  30.0  3
 P4G  Var_05  C1   C2  O2  C3  -179.32  30.0  3
 P4G  Var_06  H81  C8  C7  O4   -59.49  30.0  3
 P4G  Var_07  H71  C7  O4  C6    62.87  30.0  1
 P4G  Var_08  H11  C1  C2  O2  -179.68  30.0  3

