# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:31:41 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
 NET  NET  N,N,N-triethylethanaminium  ligand  29  9  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NET
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
 NET  N1   N  NT    1  -0.390   0.0008  -0.0081  -0.0069
 NET  C1   C  CH2   0  -0.337  -0.0058   1.1961  -0.9149
 NET  C2   C  CH3   0  -0.701  -0.0232   2.5347  -0.2116
 NET  C3   C  CH2   0  -0.338   1.2065   0.0078   0.8991
 NET  C4   C  CH3   0  -0.702   2.5445   0.0178   0.1945
 NET  C5   C  CH2   0  -0.338  -1.2133  -0.0133   0.8885
 NET  C6   C  CH3   0  -0.703  -2.5448  -0.0313   0.1712
 NET  C7   C  CH2   0  -0.338   0.0150  -1.2235  -0.9002
 NET  C8   C  CH3   0  -0.703   0.0219  -2.5544  -0.1815
 NET  H11  H  HCH2  0   0.302  -0.8751   1.0928  -1.5611
 NET  H12  H  HCH2  0   0.302   0.8725   1.1102  -1.5513
 NET  H21  H  HCH3  0   0.277  -0.0189   3.3053  -0.9809
 NET  H22  H  HCH3  0   0.253  -0.9155   2.6856   0.3938
 NET  H23  H  HCH3  0   0.252   0.8524   2.6973   0.4152
 NET  H31  H  HCH2  0   0.303   1.1042   0.8830   1.5377
 NET  H32  H  HCH2  0   0.302   1.1205  -0.8638   1.5448
 NET  H41  H  HCH3  0   0.277   3.3158   0.0265   0.9630
 NET  H42  H  HCH3  0   0.253   2.7086  -0.8664  -0.4193
 NET  H43  H  HCH3  0   0.253   2.6928   0.9019  -0.4235
 NET  H51  H  HCH2  0   0.302  -1.1173  -0.8819   1.5367
 NET  H52  H  HCH2  0   0.303  -1.1336   0.8658   1.5246
 NET  H61  H  HCH3  0   0.253  -2.7030   0.8459  -0.4542
 NET  H62  H  HCH3  0   0.253  -2.6877  -0.9222  -0.4382
 NET  H63  H  HCH3  0   0.277  -3.3233  -0.0313   0.9325
 NET  H71  H  HCH2  0   0.303  -0.8568  -1.1433  -1.5463
 NET  H72  H  HCH2  0   0.303   0.8908  -1.1294  -1.5388
 NET  H81  H  HCH3  0   0.253  -0.8673  -2.7141   0.4263
 NET  H82  H  HCH3  0   0.277   0.0384  -3.3335  -0.9420
 NET  H83  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
 NET  N1  C1   single  1.508  0.020  1.508
 NET  N1  C3   single  1.508  0.020  1.508
 NET  N1  C5   single  1.509  0.020  1.509
 NET  N1  C7   single  1.508  0.020  1.508
 NET  C1  C2   single  1.512  0.020  1.512
 NET  C1  H11  single  0.970  0.020  1.090
 NET  C1  H12  single  0.970  0.020  1.090
 NET  C2  H21  single  0.970  0.020  1.090
 NET  C2  H22  single  0.970  0.020  1.090
 NET  C2  H23  single  0.970  0.020  1.090
 NET  C3  C4   single  1.512  0.020  1.512
 NET  C3  H31  single  0.970  0.020  1.090
 NET  C3  H32  single  0.970  0.020  1.090
 NET  C4  H41  single  0.970  0.020  1.090
 NET  C4  H42  single  0.970  0.020  1.090
 NET  C4  H43  single  0.970  0.020  1.090
 NET  C5  C6   single  1.513  0.020  1.513
 NET  C5  H51  single  0.970  0.020  1.090
 NET  C5  H52  single  0.970  0.020  1.090
 NET  C6  H61  single  0.970  0.020  1.090
 NET  C6  H62  single  0.970  0.020  1.090
 NET  C6  H63  single  0.970  0.020  1.090
 NET  C7  C8   single  1.513  0.020  1.513
 NET  C7  H71  single  0.970  0.020  1.090
 NET  C7  H72  single  0.970  0.020  1.090
 NET  C8  H81  single  0.970  0.020  1.090
 NET  C8  H82  single  0.970  0.020  1.090
 NET  C8  H83  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
 NET  C7   N1  C5   110.88  3.000
 NET  C7   N1  C3   110.90  3.000
 NET  C5   N1  C3   106.67  3.000
 NET  C7   N1  C1   106.67  3.000
 NET  C5   N1  C1   110.89  3.000
 NET  C3   N1  C1   110.90  3.000
 NET  H12  C1  H11  106.87  3.000
 NET  H12  C1  C2   110.56  3.000
 NET  H11  C1  C2   110.55  3.000
 NET  H12  C1  N1   106.59  3.000
 NET  H11  C1  N1   106.57  3.000
 NET  C2   C1  N1   115.27  3.000
 NET  H23  C2  H22  108.55  3.000
 NET  H23  C2  H21  107.32  3.000
 NET  H22  C2  H21  107.33  3.000
 NET  H23  C2  C1   113.00  3.000
 NET  H22  C2  C1   113.00  3.000
 NET  H21  C2  C1   107.33  3.000
 NET  H32  C3  H31  106.78  3.000
 NET  H32  C3  C4   110.59  3.000
 NET  H31  C3  C4   110.57  3.000
 NET  H32  C3  N1   106.55  3.000
 NET  H31  C3  N1   106.61  3.000
 NET  C4   C3  N1   115.30  3.000
 NET  H43  C4  H42  108.60  3.000
 NET  H43  C4  H41  107.31  3.000
 NET  H42  C4  H41  107.31  3.000
 NET  H43  C4  C3   112.97  3.000
 NET  H42  C4  C3   113.00  3.000
 NET  H41  C4  C3   107.34  3.000
 NET  H52  C5  H51  106.87  3.000
 NET  H52  C5  C6   110.57  3.000
 NET  H51  C5  C6   110.53  3.000
 NET  H52  C5  N1   106.58  3.000
 NET  H51  C5  N1   106.58  3.000
 NET  C6   C5  N1   115.28  3.000
 NET  H63  C6  H62  107.31  3.000
 NET  H63  C6  H61  107.32  3.000
 NET  H62  C6  H61  108.59  3.000
 NET  H63  C6  C5   107.33  3.000
 NET  H62  C6  C5   112.99  3.000
 NET  H61  C6  C5   112.99  3.000
 NET  H72  C7  H71  106.86  3.000
 NET  H72  C7  C8   110.57  3.000
 NET  H71  C7  C8   110.52  3.000
 NET  H72  C7  N1   106.59  3.000
 NET  H71  C7  N1   106.54  3.000
 NET  C8   C7  N1   115.32  3.000
 NET  H83  C8  H82  107.26  3.000
 NET  H83  C8  H81  108.62  3.000
 NET  H82  C8  H81  107.30  3.000
 NET  H83  C8  C7   113.03  3.000
 NET  H82  C8  C7   107.33  3.000
 NET  H81  C8  C7   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
 NET  Var_01  C4   C3  N1  C1   -59.05  30.0  3
 NET  Var_02  C6   C5  N1  C1    59.24  30.0  3
 NET  Var_03  C8   C7  N1  C1  -179.93  30.0  3
 NET  Var_04  C3   N1  C1  C2   -59.26  30.0  2
 NET  Var_05  H21  C2  C1  N1   179.59  30.0  3
 NET  Var_06  H41  C4  C3  N1  -179.87  30.0  3
 NET  Var_07  H61  C6  C5  N1   -61.78  30.0  3
 NET  Var_08  H81  C8  C7  N1    62.27  30.0  3

