# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:26:53 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: N,N-diethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[NH+](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
 TEA  TEA  'N,N-diethylethanaminium  '  ligand  23  7  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TEA
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
 TEA  N     N  NT1   1  -0.516   0.3572  -0.0682  -2.0433
 TEA  C11   C  CH2   0  -0.343   0.7731  -0.4054  -0.6449
 TEA  C12   C  CH3   0  -0.690   2.1247   0.1500  -0.2584
 TEA  C21   C  CH2   0  -0.315   0.1398   1.3964  -2.2765
 TEA  C22   C  CH3   0  -0.705  -0.8109   2.0329  -1.2875
 TEA  C31   C  CH2   0  -0.315   1.2720  -0.6173  -3.0949
 TEA  C32   C  CH3   0  -0.699   1.4456  -2.1170  -3.0195
 TEA  HN    H  HNT1  0   0.460  -0.5489  -0.5183  -2.1833
 TEA  H111  H  HCH2  0   0.304  -0.0082  -0.0302   0.0118
 TEA  H112  H  HCH2  0   0.304   0.7527  -1.4896  -0.5638
 TEA  H121  H  HCH3  0   0.275   2.2998  -0.1013   0.7862
 TEA  H122  H  HCH3  0   0.251   2.9404  -0.2828  -0.8360
 TEA  H123  H  HCH3  0   0.252   2.1750   1.2350  -0.3414
 TEA  H211  H  HCH2  0   0.292   1.1159   1.8773  -2.2595
 TEA  H212  H  HCH2  0   0.300  -0.2490   1.4764  -3.2898
 TEA  H221  H  HCH3  0   0.275  -1.0670   3.0241  -1.6580
 TEA  H222  H  HCH3  0   0.252  -1.7392   1.4690  -1.1916
 TEA  H223  H  HCH3  0   0.251  -0.3718   2.1584  -0.2991
 TEA  H311  H  HCH2  0   0.299   0.8321  -0.3298  -4.0482
 TEA  H312  H  HCH2  0   0.292   2.2230  -0.0970  -2.9990
 TEA  H321  H  HCH3  0   0.273   2.0033  -2.4355  -3.8988
 TEA  H322  H  HCH3  0   0.249   2.0089  -2.4368  -2.1445
 TEA  H323  H  HCH3  0   0.252   0.4884  -2.6392  -3.0317

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
 TEA  N    C11   single  1.497  0.020  1.497
 TEA  N    C21   single  1.499  0.020  1.499
 TEA  N    C31   single  1.498  0.020  1.498
 TEA  N    HN    single  0.890  0.020  1.040
 TEA  C11  C12   single  1.512  0.020  1.512
 TEA  C11  H111  single  0.970  0.020  1.090
 TEA  C11  H112  single  0.970  0.020  1.090
 TEA  C12  H121  single  0.970  0.020  1.090
 TEA  C12  H122  single  0.970  0.020  1.090
 TEA  C12  H123  single  0.970  0.020  1.090
 TEA  C21  C22   single  1.512  0.020  1.512
 TEA  C21  H211  single  0.970  0.020  1.090
 TEA  C21  H212  single  0.970  0.020  1.090
 TEA  C22  H221  single  0.970  0.020  1.090
 TEA  C22  H222  single  0.970  0.020  1.090
 TEA  C22  H223  single  0.970  0.020  1.090
 TEA  C31  C32   single  1.512  0.020  1.512
 TEA  C31  H311  single  0.970  0.020  1.090
 TEA  C31  H312  single  0.970  0.020  1.090
 TEA  C32  H321  single  0.970  0.020  1.090
 TEA  C32  H322  single  0.970  0.020  1.090
 TEA  C32  H323  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
 TEA  HN    N    C31   106.50  3.000
 TEA  HN    N    C21   106.29  3.000
 TEA  C31   N    C21   109.73  3.000
 TEA  HN    N    C11   105.97  3.000
 TEA  C31   N    C11   113.79  3.000
 TEA  C21   N    C11   113.93  3.000
 TEA  H112  C11  H111  106.59  3.000
 TEA  H112  C11  C12   111.35  3.000
 TEA  H111  C11  C12   111.18  3.000
 TEA  H112  C11  N     106.80  3.000
 TEA  H111  C11  N     106.66  3.000
 TEA  C12   C11  N     113.85  3.000
 TEA  H123  C12  H122  108.71  3.000
 TEA  H123  C12  H121  107.20  3.000
 TEA  H122  C12  H121  107.26  3.000
 TEA  H123  C12  C11   112.81  3.000
 TEA  H122  C12  C11   112.83  3.000
 TEA  H121  C12  C11   107.72  3.000
 TEA  H212  C21  H211  107.61  3.000
 TEA  H212  C21  C22   110.70  3.000
 TEA  H211  C21  C22   111.57  3.000
 TEA  H212  C21  N     105.57  3.000
 TEA  H211  C21  N     107.41  3.000
 TEA  C22   C21  N     113.62  3.000
 TEA  H223  C22  H222  108.86  3.000
 TEA  H223  C22  H221  107.38  3.000
 TEA  H222  C22  H221  107.49  3.000
 TEA  H223  C22  C21   112.87  3.000
 TEA  H222  C22  C21   112.03  3.000
 TEA  H221  C22  C21   107.97  3.000
 TEA  H312  C31  H311  107.70  3.000
 TEA  H312  C31  C32   111.69  3.000
 TEA  H311  C31  C32   110.61  3.000
 TEA  H312  C31  N     107.25  3.000
 TEA  H311  C31  N     105.73  3.000
 TEA  C32   C31  N     113.50  3.000
 TEA  H323  C32  H322  108.82  3.000
 TEA  H323  C32  H321  107.49  3.000
 TEA  H322  C32  H321  107.34  3.000
 TEA  H323  C32  C31   111.95  3.000
 TEA  H322  C32  C31   113.02  3.000
 TEA  H321  C32  C31   107.98  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
 TEA  Var_01  C22   C21  N    C11   -53.01  30.0  3
 TEA  Var_02  C32   C31  N    C11    56.53  30.0  3
 TEA  Var_03  C21   N    C11  C12   -64.99  30.0  2
 TEA  Var_04  H121  C12  C11  N     176.69  30.0  3
 TEA  Var_05  H221  C22  C21  N    -168.18  30.0  3
 TEA  Var_06  H321  C32  C31  N     171.98  30.0  3

