# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:56:00 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N,N,N-tributylbutan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[N+](CCCC)(CCCC)CCCC
#
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
 TBA  TBA  N,N,N-tributylbutan-1-aminium  ligand  53  17  .  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_TBA
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
 TBA  N1    N  NT    1  -0.421   2.3080  -0.6373  -4.5917
 TBA  C11   C  CH2   0  -0.327   1.1738   0.2166  -4.0876
 TBA  C12   C  CH2   0  -0.470   1.4855   1.0913  -2.8887
 TBA  C21   C  CH2   0  -0.325   3.4876   0.2101  -4.9848
 TBA  C22   C  CH2   0  -0.472   3.2188   1.2710  -6.0352
 TBA  C31   C  CH2   0  -0.324   1.7755  -1.4080  -5.7759
 TBA  C32   C  CH2   0  -0.471   2.7966  -2.1915  -6.5806
 TBA  C41   C  CH2   0  -0.327   2.7924  -1.5866  -3.5212
 TBA  C42   C  CH2   0  -0.469   1.7294  -2.4056  -2.8122
 TBA  C13   C  CH2   0  -0.426   0.1902   1.6728  -2.3270
 TBA  C14   C  CH3   0  -0.662   0.4406   2.6044  -1.1511
 TBA  C23   C  CH2   0  -0.424   4.5371   1.9107  -6.4649
 TBA  C24   C  CH3   0  -0.663   4.3309   3.0406  -7.4622
 TBA  C33   C  CH2   0  -0.423   2.0825  -3.0362  -7.6333
 TBA  C34   C  CH3   0  -0.664   3.0613  -3.8225  -8.4931
 TBA  C43   C  CH2   0  -0.424   2.3982  -3.3941  -1.8594
 TBA  C44   C  CH3   0  -0.663   1.3801  -4.2099  -1.0765
 TBA  H111  H  HCH2  0   0.300   0.3548  -0.4664  -3.8635
 TBA  H112  H  HCH2  0   0.307   0.8433   0.8250  -4.9282
 TBA  H121  H  HCH2  0   0.250   2.1542   1.9091  -3.1684
 TBA  H122  H  HCH2  0   0.251   1.9904   0.5273  -2.1009
 TBA  H211  H  HCH2  0   0.300   4.2629  -0.4771  -5.3234
 TBA  H212  H  HCH2  0   0.306   3.8591   0.6743  -4.0724
 TBA  H221  H  HCH2  0   0.250   2.5585   2.0464  -5.6387
 TBA  H222  H  HCH2  0   0.251   2.7259   0.8520  -6.9163
 TBA  H311  H  HCH2  0   0.299   1.2632  -0.6906  -6.4155
 TBA  H312  H  HCH2  0   0.297   1.0096  -2.0759  -5.3843
 TBA  H321  H  HCH2  0   0.252   3.3876  -2.8519  -5.9421
 TBA  H322  H  HCH2  0   0.247   3.4959  -1.5179  -7.0819
 TBA  H411  H  HCH2  0   0.298   3.3422  -0.9888  -2.7956
 TBA  H412  H  HCH2  0   0.298   3.5193  -2.2408  -3.9985
 TBA  H421  H  HCH2  0   0.253   1.1084  -2.9620  -3.5185
 TBA  H422  H  HCH2  0   0.246   1.0621  -1.7608  -2.2356
 TBA  H131  H  HCH2  0   0.229  -0.4645   0.8541  -2.0148
 TBA  H132  H  HCH2  0   0.230  -0.3435   2.2105  -3.1153
 TBA  H141  H  HCH3  0   0.223   1.0667   3.4492  -1.4426
 TBA  H142  H  HCH3  0   0.222   0.9453   2.0838  -0.3359
 TBA  H143  H  HCH3  0   0.234  -0.4952   3.0046  -0.7612
 TBA  H231  H  HCH2  0   0.229   5.1830   1.1448  -6.9031
 TBA  H232  H  HCH2  0   0.229   5.0633   2.2910  -5.5849
 TBA  H241  H  HCH3  0   0.223   3.7191   3.8369  -7.0354
 TBA  H242  H  HCH3  0   0.222   3.8302   2.6868  -8.3648
 TBA  H243  H  HCH3  0   0.234   5.2831   3.4786  -7.7613
 TBA  H331  H  HCH2  0   0.230   1.4731  -2.3886  -8.2692
 TBA  H332  H  HCH2  0   0.229   1.3912  -3.7239  -7.1385
 TBA  H341  H  HCH3  0   0.222   3.6855  -4.4767  -7.8825
 TBA  H342  H  HCH3  0   0.223   3.7227  -3.1557  -9.0479
 TBA  H343  H  HCH3  0   0.234   2.5362  -4.4460  -9.2167
 TBA  H431  H  HCH2  0   0.229   3.0448  -2.8505  -1.1649
 TBA  H432  H  HCH2  0   0.230   3.0493  -4.0645  -2.4268
 TBA  H441  H  HCH3  0   0.223   0.7420  -4.7901  -1.7446
 TBA  H442  H  HCH3  0   0.223   0.7349  -3.5651  -0.4782
 TBA  H443  H  HCH3  0   0.234   1.8728  -4.9075  -0.3991

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
 TBA  N1   C11   single  1.507  0.020  1.507
 TBA  N1   C21   single  1.505  0.020  1.505
 TBA  N1   C31   single  1.510  0.020  1.510
 TBA  N1   C41   single  1.511  0.020  1.511
 TBA  C11  C12   single  1.516  0.020  1.516
 TBA  C11  H111  single  0.970  0.020  1.090
 TBA  C11  H112  single  0.970  0.020  1.090
 TBA  C12  C13   single  1.527  0.020  1.527
 TBA  C12  H121  single  0.970  0.020  1.090
 TBA  C12  H122  single  0.970  0.020  1.090
 TBA  C21  C22   single  1.517  0.020  1.517
 TBA  C21  H211  single  0.970  0.020  1.090
 TBA  C21  H212  single  0.970  0.020  1.090
 TBA  C22  C23   single  1.527  0.020  1.527
 TBA  C22  H221  single  0.970  0.020  1.090
 TBA  C22  H222  single  0.970  0.020  1.090
 TBA  C31  C32   single  1.518  0.020  1.518
 TBA  C31  H311  single  0.970  0.020  1.090
 TBA  C31  H312  single  0.970  0.020  1.090
 TBA  C32  C33   single  1.527  0.020  1.527
 TBA  C32  H321  single  0.970  0.020  1.090
 TBA  C32  H322  single  0.970  0.020  1.090
 TBA  C41  C42   single  1.518  0.020  1.518
 TBA  C41  H411  single  0.970  0.020  1.090
 TBA  C41  H412  single  0.970  0.020  1.090
 TBA  C42  C43   single  1.527  0.020  1.527
 TBA  C42  H421  single  0.970  0.020  1.090
 TBA  C42  H422  single  0.970  0.020  1.090
 TBA  C13  C14   single  1.521  0.020  1.521
 TBA  C13  H131  single  0.970  0.020  1.090
 TBA  C13  H132  single  0.970  0.020  1.090
 TBA  C14  H141  single  0.970  0.020  1.090
 TBA  C14  H142  single  0.970  0.020  1.090
 TBA  C14  H143  single  0.970  0.020  1.090
 TBA  C23  C24   single  1.521  0.020  1.521
 TBA  C23  H231  single  0.970  0.020  1.090
 TBA  C23  H232  single  0.970  0.020  1.090
 TBA  C24  H241  single  0.970  0.020  1.090
 TBA  C24  H242  single  0.970  0.020  1.090
 TBA  C24  H243  single  0.970  0.020  1.090
 TBA  C33  C34   single  1.522  0.020  1.522
 TBA  C33  H331  single  0.970  0.020  1.090
 TBA  C33  H332  single  0.970  0.020  1.090
 TBA  C34  H341  single  0.970  0.020  1.090
 TBA  C34  H342  single  0.970  0.020  1.090
 TBA  C34  H343  single  0.970  0.020  1.090
 TBA  C43  C44   single  1.522  0.020  1.522
 TBA  C43  H431  single  0.970  0.020  1.090
 TBA  C43  H432  single  0.970  0.020  1.090
 TBA  C44  H441  single  0.970  0.020  1.090
 TBA  C44  H442  single  0.970  0.020  1.090
 TBA  C44  H443  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
 TBA  C41   N1   C31   110.37  3.000
 TBA  C41   N1   C21   106.72  3.000
 TBA  C31   N1   C21   111.04  3.000
 TBA  C41   N1   C11   111.13  3.000
 TBA  C31   N1   C11   106.63  3.000
 TBA  C21   N1   C11   111.00  3.000
 TBA  H112  C11  H111  106.32  3.000
 TBA  H112  C11  C12   110.51  3.000
 TBA  H111  C11  C12   110.70  3.000
 TBA  H112  C11  N1    106.67  3.000
 TBA  H111  C11  N1    106.22  3.000
 TBA  C12   C11  N1    115.89  3.000
 TBA  H122  C12  H121  106.75  3.000
 TBA  H122  C12  C13   108.87  3.000
 TBA  H121  C12  C13   109.16  3.000
 TBA  H122  C12  C11   111.55  3.000
 TBA  H121  C12  C11   110.80  3.000
 TBA  C13   C12  C11   109.64  3.000
 TBA  H212  C21  H211  106.64  3.000
 TBA  H212  C21  C22   110.03  3.000
 TBA  H211  C21  C22   110.60  3.000
 TBA  H212  C21  N1    106.78  3.000
 TBA  H211  C21  N1    106.48  3.000
 TBA  C22   C21  N1    115.84  3.000
 TBA  H222  C22  H221  106.98  3.000
 TBA  H222  C22  C23   108.85  3.000
 TBA  H221  C22  C23   109.05  3.000
 TBA  H222  C22  C21   111.71  3.000
 TBA  H221  C22  C21   110.61  3.000
 TBA  C23   C22  C21   109.56  3.000
 TBA  H312  C31  H311  106.52  3.000
 TBA  H312  C31  C32   110.32  3.000
 TBA  H311  C31  C32   110.19  3.000
 TBA  H312  C31  N1    106.20  3.000
 TBA  H311  C31  N1    106.87  3.000
 TBA  C32   C31  N1    116.23  3.000
 TBA  H322  C32  H321  107.13  3.000
 TBA  H322  C32  C33   108.91  3.000
 TBA  H321  C32  C33   108.76  3.000
 TBA  H322  C32  C31   110.83  3.000
 TBA  H321  C32  C31   111.48  3.000
 TBA  C33   C32  C31   109.66  3.000
 TBA  H412  C41  H411  106.56  3.000
 TBA  H412  C41  C42   110.39  3.000
 TBA  H411  C41  C42   109.79  3.000
 TBA  H412  C41  N1    106.33  3.000
 TBA  H411  C41  N1    106.80  3.000
 TBA  C42   C41  N1    116.46  3.000
 TBA  H422  C42  H421  107.13  3.000
 TBA  H422  C42  C43   108.68  3.000
 TBA  H421  C42  C43   108.82  3.000
 TBA  H422  C42  C41   110.84  3.000
 TBA  H421  C42  C41   111.77  3.000
 TBA  C43   C42  C41   109.52  3.000
 TBA  H132  C13  H131  106.36  3.000
 TBA  H132  C13  C14   109.66  3.000
 TBA  H131  C13  C14   109.65  3.000
 TBA  H132  C13  C12   109.65  3.000
 TBA  H131  C13  C12   109.13  3.000
 TBA  C14   C13  C12   112.21  3.000
 TBA  H143  C14  H142  107.76  3.000
 TBA  H143  C14  H141  107.69  3.000
 TBA  H142  C14  H141  107.67  3.000
 TBA  H143  C14  C13   111.11  3.000
 TBA  H142  C14  C13   111.20  3.000
 TBA  H141  C14  C13   111.23  3.000
 TBA  H232  C23  H231  106.37  3.000
 TBA  H232  C23  C24   109.54  3.000
 TBA  H231  C23  C24   109.73  3.000
 TBA  H232  C23  C22   109.56  3.000
 TBA  H231  C23  C22   109.22  3.000
 TBA  C24   C23  C22   112.25  3.000
 TBA  H243  C24  H242  107.71  3.000
 TBA  H243  C24  H241  107.70  3.000
 TBA  H242  C24  H241  107.63  3.000
 TBA  H243  C24  C23   111.10  3.000
 TBA  H242  C24  C23   111.33  3.000
 TBA  H241  C24  C23   111.20  3.000
 TBA  H332  C33  H331  106.47  3.000
 TBA  H332  C33  C34   109.71  3.000
 TBA  H331  C33  C34   109.63  3.000
 TBA  H332  C33  C32   109.36  3.000
 TBA  H331  C33  C32   109.52  3.000
 TBA  C34   C33  C32   112.00  3.000
 TBA  H343  C34  H342  107.71  3.000
 TBA  H343  C34  H341  107.71  3.000
 TBA  H342  C34  H341  107.71  3.000
 TBA  H343  C34  C33   111.15  3.000
 TBA  H342  C34  C33   111.19  3.000
 TBA  H341  C34  C33   111.20  3.000
 TBA  H432  C43  H431  106.39  3.000
 TBA  H432  C43  C44   109.68  3.000
 TBA  H431  C43  C44   109.59  3.000
 TBA  H432  C43  C42   109.51  3.000
 TBA  H431  C43  C42   109.48  3.000
 TBA  C44   C43  C42   112.03  3.000
 TBA  H443  C44  H442  107.74  3.000
 TBA  H443  C44  H441  107.73  3.000
 TBA  H442  C44  H441  107.72  3.000
 TBA  H443  C44  C43   111.13  3.000
 TBA  H442  C44  C43   111.16  3.000
 TBA  H441  C44  C43   111.19  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
 TBA  Var_01  C13   C12  C11  N1   -168.69  30.0  3
 TBA  Var_02  C23   C22  C21  N1   -172.24  30.0  3
 TBA  Var_03  C33   C32  C31  N1    173.49  30.0  3
 TBA  Var_04  C43   C42  C41  N1    174.93  30.0  3
 TBA  Var_05  C22   C21  N1   C11   -57.27  30.0  3
 TBA  Var_06  C32   C31  N1   C11   171.42  30.0  3
 TBA  Var_07  C42   C41  N1   C11    49.85  30.0  3
 TBA  Var_08  C14   C13  C12  C11  -177.83  30.0  3
 TBA  Var_09  C21   N1   C11  C12   -58.73  30.0  2
 TBA  Var_10  C24   C23  C22  C21  -176.76  30.0  3
 TBA  Var_11  C34   C33  C32  C31   178.75  30.0  3
 TBA  Var_12  C44   C43  C42  C41   177.78  30.0  3
 TBA  Var_13  H141  C14  C13  C12    60.34  30.0  3
 TBA  Var_14  H241  C24  C23  C22    60.47  30.0  3
 TBA  Var_15  H341  C34  C33  C32    58.07  30.0  3
 TBA  Var_16  H441  C44  C43  C42    60.20  30.0  3

