Package name: tert-butylazanium

Package ID: 2059
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:41
Modified at 2016-09-03 23:08:41


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:41 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NTB-ion-1.itp 93add60265d8090fa6fe4f0f0825dbdfe8a39a13
Structure NTB-ion-1.pdb a26ef4aa89b364cd4deb60c48abbafb3ce69c18a

Compound details

Ligand code NTB
Molecule identifier 9F104CC6FB47FE82
Displayed name tert-butylazanium
Canonical IUPAC name tert-butylazanium
Formula C4H12N
Molecular weight 74.15
Charge 1
Number of atoms 17
PubChem CID 3833866
CAS RN 75-64-9
Other names tert-butylazanium • tert-butylammonium • ZINC04789979


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (