# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:48:08 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-methoxy-2-(2-methoxyethoxy)ethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOC
#
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
 M2M  M2M  1-methoxy-2-(2-methoxyethoxy)ethane  ligand  23  9  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M2M
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
 M2M  C1   C  CH3   0  -0.394   1.2667   0.1595   3.7666
 M2M  O1   O  O2    0  -0.484   0.4335   0.4412   2.6726
 M2M  C2   C  CH2   0  -0.167  -0.3512  -0.6610   2.2971
 M2M  C3   C  CH2   0  -0.168  -1.2467  -0.2861   1.1448
 M2M  O2   O  O2    0  -0.485  -0.4717   0.0077   0.0107
 M2M  C4   C  CH2   0  -0.169  -1.2559   0.2964  -1.1187
 M2M  C5   C  CH2   0  -0.167  -0.3696   0.6698  -2.2784
 M2M  O3   O  O2    0  -0.484   0.4173  -0.4304  -2.6546
 M2M  C6   C  CH3   0  -0.394   1.2471  -0.1474  -3.7508
 M2M  H11  H  HCH3  0   0.233   1.8366   1.0591   3.9970
 M2M  H12  H  HCH3  0   0.202   0.6953  -0.1252   4.6587
 M2M  H13  H  HCH3  0   0.203   1.9738  -0.6506   3.5502
 M2M  H21  H  HCH2  0   0.203   0.2790  -1.5182   2.0175
 M2M  H22  H  HCH2  0   0.205  -0.9890  -0.9957   3.1278
 M2M  H31  H  HCH2  0   0.206  -1.9241  -1.1305   0.9544
 M2M  H32  H  HCH2  0   0.204  -1.8790   0.5704   1.4214
 M2M  H41  H  HCH2  0   0.204  -1.8886  -0.5623  -1.3870
 M2M  H42  H  HCH2  0   0.206  -1.9333   1.1403  -0.9260
 M2M  H51  H  HCH2  0   0.205  -1.0142   0.9987  -3.1061
 M2M  H52  H  HCH2  0   0.203   0.2586   1.5308  -2.0062
 M2M  H61  H  HCH3  0   0.233   1.8192  -1.0455  -3.9817
 M2M  H62  H  HCH3  0   0.203   0.6731   0.1343  -4.6422
 M2M  H63  H  HCH3  0   0.203   1.9522   0.6653  -3.5368

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
 M2M  C1  O1   single  1.404  0.020  1.404
 M2M  C1  H11  single  0.970  0.020  1.090
 M2M  C1  H12  single  0.970  0.020  1.090
 M2M  C1  H13  single  0.970  0.020  1.090
 M2M  O1  C2   single  1.404  0.020  1.404
 M2M  C2  C3   single  1.507  0.020  1.507
 M2M  C2  H21  single  0.970  0.020  1.090
 M2M  C2  H22  single  0.970  0.020  1.090
 M2M  C3  O2   single  1.405  0.020  1.405
 M2M  C3  H31  single  0.970  0.020  1.090
 M2M  C3  H32  single  0.970  0.020  1.090
 M2M  O2  C4   single  1.405  0.020  1.405
 M2M  C4  C5   single  1.507  0.020  1.507
 M2M  C4  H41  single  0.970  0.020  1.090
 M2M  C4  H42  single  0.970  0.020  1.090
 M2M  C5  O3   single  1.404  0.020  1.404
 M2M  C5  H51  single  0.970  0.020  1.090
 M2M  C5  H52  single  0.970  0.020  1.090
 M2M  O3  C6   single  1.404  0.020  1.404
 M2M  C6  H61  single  0.970  0.020  1.090
 M2M  C6  H62  single  0.970  0.020  1.090
 M2M  C6  H63  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
 M2M  H13  C1  H12  107.72  3.000
 M2M  H13  C1  H11  108.32  3.000
 M2M  H12  C1  H11  108.35  3.000
 M2M  H13  C1  O1   112.16  3.000
 M2M  H12  C1  O1   112.13  3.000
 M2M  H11  C1  O1   108.04  3.000
 M2M  C2   O1  C1   112.50  3.000
 M2M  H22  C2  H21  106.69  3.000
 M2M  H22  C2  C3   107.98  3.000
 M2M  H21  C2  C3   109.88  3.000
 M2M  H22  C2  O1   111.16  3.000
 M2M  H21  C2  O1   111.07  3.000
 M2M  C3   C2  O1   109.96  3.000
 M2M  H32  C3  H31  106.71  3.000
 M2M  H32  C3  O2   110.93  3.000
 M2M  H31  C3  O2   111.15  3.000
 M2M  H32  C3  C2   110.07  3.000
 M2M  H31  C3  C2   107.91  3.000
 M2M  O2   C3  C2   109.97  3.000
 M2M  C4   O2  C3   112.59  3.000
 M2M  H42  C4  H41  106.72  3.000
 M2M  H42  C4  C5   107.89  3.000
 M2M  H41  C4  C5   110.12  3.000
 M2M  H42  C4  O2   111.15  3.000
 M2M  H41  C4  O2   110.90  3.000
 M2M  C5   C4  O2   109.96  3.000
 M2M  H52  C5  H51  106.67  3.000
 M2M  H52  C5  O3   111.08  3.000
 M2M  H51  C5  O3   111.18  3.000
 M2M  H52  C5  C4   109.84  3.000
 M2M  H51  C5  C4   107.98  3.000
 M2M  O3   C5  C4   109.99  3.000
 M2M  C6   O3  C5   112.49  3.000
 M2M  H63  C6  H62  107.73  3.000
 M2M  H63  C6  H61  108.33  3.000
 M2M  H62  C6  H61  108.32  3.000
 M2M  H63  C6  O3   112.15  3.000
 M2M  H62  C6  O3   112.15  3.000
 M2M  H61  C6  O3   108.04  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
 M2M  Var_01  C3   C2  O1  C1   178.53  30.0  3
 M2M  Var_02  O2   C3  C2  O1    65.02  30.0  3
 M2M  Var_03  C5   C4  O2  C3   177.15  30.0  3
 M2M  Var_04  O3   C5  C4  O2    64.87  30.0  3
 M2M  Var_05  H11  C1  O1  C2  -179.83  30.0  3
 M2M  Var_06  H61  C6  O3  C5  -179.83  30.0  3

