# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:01:20 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N,N,N-triethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](CC)(CC)CC
#
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
 E4N  E4N  N,N,N-triethylethanaminium  ligand  29  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E4N
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
 E4N  N     N  NT    1  -0.390   0.0008  -0.0081  -0.0069
 E4N  C11   C  CH2   0  -0.337  -0.0058   1.1961  -0.9149
 E4N  C12   C  CH3   0  -0.701  -0.0232   2.5347  -0.2116
 E4N  C21   C  CH2   0  -0.338   1.2065   0.0078   0.8991
 E4N  C22   C  CH3   0  -0.702   2.5445   0.0178   0.1945
 E4N  C31   C  CH2   0  -0.338  -1.2133  -0.0133   0.8885
 E4N  C32   C  CH3   0  -0.703  -2.5448  -0.0313   0.1712
 E4N  C41   C  CH2   0  -0.338   0.0150  -1.2235  -0.9002
 E4N  C42   C  CH3   0  -0.703   0.0219  -2.5544  -0.1815
 E4N  H111  H  HCH2  0   0.302  -0.8751   1.0928  -1.5611
 E4N  H112  H  HCH2  0   0.302   0.8725   1.1102  -1.5513
 E4N  H121  H  HCH3  0   0.277  -0.0189   3.3053  -0.9809
 E4N  H122  H  HCH3  0   0.253  -0.9155   2.6856   0.3938
 E4N  H123  H  HCH3  0   0.252   0.8524   2.6973   0.4152
 E4N  H211  H  HCH2  0   0.303   1.1042   0.8830   1.5377
 E4N  H212  H  HCH2  0   0.302   1.1205  -0.8638   1.5448
 E4N  H221  H  HCH3  0   0.277   3.3158   0.0265   0.9630
 E4N  H222  H  HCH3  0   0.253   2.7086  -0.8664  -0.4193
 E4N  H223  H  HCH3  0   0.253   2.6928   0.9019  -0.4235
 E4N  H311  H  HCH2  0   0.302  -1.1173  -0.8819   1.5367
 E4N  H312  H  HCH2  0   0.303  -1.1336   0.8658   1.5246
 E4N  H321  H  HCH3  0   0.253  -2.7030   0.8459  -0.4542
 E4N  H322  H  HCH3  0   0.253  -2.6877  -0.9222  -0.4382
 E4N  H323  H  HCH3  0   0.277  -3.3233  -0.0313   0.9325
 E4N  H411  H  HCH2  0   0.303  -0.8568  -1.1433  -1.5463
 E4N  H412  H  HCH2  0   0.303   0.8908  -1.1294  -1.5388
 E4N  H421  H  HCH3  0   0.253  -0.8673  -2.7141   0.4263
 E4N  H422  H  HCH3  0   0.277   0.0384  -3.3335  -0.9420
 E4N  H423  H  HCH3  0   0.253   0.9012  -2.6957   0.4450

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
 E4N  N    C11   single  1.508  0.020  1.508
 E4N  N    C21   single  1.508  0.020  1.508
 E4N  N    C31   single  1.509  0.020  1.509
 E4N  N    C41   single  1.508  0.020  1.508
 E4N  C11  C12   single  1.512  0.020  1.512
 E4N  C11  H111  single  0.970  0.020  1.090
 E4N  C11  H112  single  0.970  0.020  1.090
 E4N  C12  H121  single  0.970  0.020  1.090
 E4N  C12  H122  single  0.970  0.020  1.090
 E4N  C12  H123  single  0.970  0.020  1.090
 E4N  C21  C22   single  1.512  0.020  1.512
 E4N  C21  H211  single  0.970  0.020  1.090
 E4N  C21  H212  single  0.970  0.020  1.090
 E4N  C22  H221  single  0.970  0.020  1.090
 E4N  C22  H222  single  0.970  0.020  1.090
 E4N  C22  H223  single  0.970  0.020  1.090
 E4N  C31  C32   single  1.513  0.020  1.513
 E4N  C31  H311  single  0.970  0.020  1.090
 E4N  C31  H312  single  0.970  0.020  1.090
 E4N  C32  H321  single  0.970  0.020  1.090
 E4N  C32  H322  single  0.970  0.020  1.090
 E4N  C32  H323  single  0.970  0.020  1.090
 E4N  C41  C42   single  1.513  0.020  1.513
 E4N  C41  H411  single  0.970  0.020  1.090
 E4N  C41  H412  single  0.970  0.020  1.090
 E4N  C42  H421  single  0.970  0.020  1.090
 E4N  C42  H422  single  0.970  0.020  1.090
 E4N  C42  H423  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
 E4N  C41   N    C31   110.88  3.000
 E4N  C41   N    C21   110.90  3.000
 E4N  C31   N    C21   106.67  3.000
 E4N  C41   N    C11   106.67  3.000
 E4N  C31   N    C11   110.89  3.000
 E4N  C21   N    C11   110.90  3.000
 E4N  H112  C11  H111  106.87  3.000
 E4N  H112  C11  C12   110.56  3.000
 E4N  H111  C11  C12   110.55  3.000
 E4N  H112  C11  N     106.59  3.000
 E4N  H111  C11  N     106.57  3.000
 E4N  C12   C11  N     115.27  3.000
 E4N  H123  C12  H122  108.55  3.000
 E4N  H123  C12  H121  107.32  3.000
 E4N  H122  C12  H121  107.33  3.000
 E4N  H123  C12  C11   113.00  3.000
 E4N  H122  C12  C11   113.00  3.000
 E4N  H121  C12  C11   107.33  3.000
 E4N  H212  C21  H211  106.78  3.000
 E4N  H212  C21  C22   110.59  3.000
 E4N  H211  C21  C22   110.57  3.000
 E4N  H212  C21  N     106.55  3.000
 E4N  H211  C21  N     106.61  3.000
 E4N  C22   C21  N     115.30  3.000
 E4N  H223  C22  H222  108.60  3.000
 E4N  H223  C22  H221  107.31  3.000
 E4N  H222  C22  H221  107.31  3.000
 E4N  H223  C22  C21   112.97  3.000
 E4N  H222  C22  C21   113.00  3.000
 E4N  H221  C22  C21   107.34  3.000
 E4N  H312  C31  H311  106.87  3.000
 E4N  H312  C31  C32   110.57  3.000
 E4N  H311  C31  C32   110.53  3.000
 E4N  H312  C31  N     106.58  3.000
 E4N  H311  C31  N     106.58  3.000
 E4N  C32   C31  N     115.28  3.000
 E4N  H323  C32  H322  107.31  3.000
 E4N  H323  C32  H321  107.32  3.000
 E4N  H322  C32  H321  108.59  3.000
 E4N  H323  C32  C31   107.33  3.000
 E4N  H322  C32  C31   112.99  3.000
 E4N  H321  C32  C31   112.99  3.000
 E4N  H412  C41  H411  106.86  3.000
 E4N  H412  C41  C42   110.57  3.000
 E4N  H411  C41  C42   110.52  3.000
 E4N  H412  C41  N     106.59  3.000
 E4N  H411  C41  N     106.54  3.000
 E4N  C42   C41  N     115.32  3.000
 E4N  H423  C42  H422  107.26  3.000
 E4N  H423  C42  H421  108.62  3.000
 E4N  H422  C42  H421  107.30  3.000
 E4N  H423  C42  C41   113.03  3.000
 E4N  H422  C42  C41   107.33  3.000
 E4N  H421  C42  C41   112.99  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
 E4N  Var_01  C22   C21  N    C11   -59.05  30.0  3
 E4N  Var_02  C32   C31  N    C11    59.24  30.0  3
 E4N  Var_03  C42   C41  N    C11  -179.93  30.0  3
 E4N  Var_04  C21   N    C11  C12   -59.26  30.0  2
 E4N  Var_05  H121  C12  C11  N     179.59  30.0  3
 E4N  Var_06  H221  C22  C21  N    -179.87  30.0  3
 E4N  Var_07  H321  C32  C31  N     -61.78  30.0  3
 E4N  Var_08  H421  C42  C41  N      62.27  30.0  3

