Mnova StereoFitter

Mnova StereoFitter is a powerful NMR data analysis plugin developed by Mestrelab that enables 3D conformational and configurational analysis directly from NMR spectra. It is designed for organic chemists, researchers, and computational chemists working in academic, government, and industrial settings who need to determine the 3D structure of molecular compounds using experimentally measured NMR constraints.

StereoFitter integrates seamlessly into the Mnova environment and accepts a wide variety of NMR experimental data inputs — including NOEs, Residual Dipolar Couplings (RDCs), J-couplings, and chemical shifts — to compute the probability of 3D structural configurations and conformations. The tool automatically selects the simplest model and presents results ranked in order of best fit, making complex structural elucidation accessible and efficient.

Core Capabilities

• Computes the probability of 3D structural configurations and/or conformations from NMR data.
• Generates 3D conformations directly from 2D molecular structures.
• Allows interactive viewing, alignment, overlay, and energy-level filtering of sets of 3D conformations.
• Computes stereoisomers from any 2D structure with ambiguous stereo centers.
• Supports simultaneous use of all types of measured NMR constraints in a single 3D calculation for improved accuracy and precision.
• Compatible with multiple external structure file formats: SDF, XYZ, and MAE.

Conformational and Configurational Analysis Using NOEs

• Distances are easily calculated from measured cross-peak volumes with a single click.
• NOE-based analysis can be used to determine 3D structure from a set of conformers, as demonstrated in the Mnova StereoFitter manual.

Conformational and Configurational Analysis Using RDCs and Chemical Shifts

• RDC values are automatically calculated from isotropic and anisotropic spectra.
• RDCs combined with predicted chemical shifts can be used to determine 3D structure from a set of stereoisomers.
• Support for anisotropic data from different alignment media, with results visualized on corresponding tabs in the StereoFitter Results table.
• When executed with anisotropic data (RDC, RCSA, or PCS), alignment tensor information is displayed in the Results Table, including: alignment tensor in the molecular frame, eigenvalues (Axx', Ayy', Azz'), principal frame, axial component, GDO, asymmetry parameter, rhombicity component, rhombicity, Q, Q(error scaled), Beta, and cos(Beta).

DFT Calculations for Chemical Shift Prediction

• Chemical shifts can be computed within StereoFitter using Density Functional Theory (DFT).
• The DFT Predictions section of the ribbon provides tools to predict 1H or 13C chemical shifts using results from a server-based DFT program.
• A separate DFT Predictor license is required to run DFT calculations.

Recent Updates — StereoFitter 1.1.7

• Support for Orca 6.0.
• Alignment Tensors information now displayed in the StereoFitter Results Table when anisotropic data is used.
• Support for anisotropic data from multiple alignment media, with grouped values shown on corresponding tabs.

Mnova StereoFitter requires a valid Mnova NMR license (version 14.1.1 or later) and is available as a plugin installed directly into Mnova. It is supported on Windows, macOS, and multiple Linux distributions including Debian, RHEL, and Ubuntu. The tool is complemented by related Mestrelab products such as Mnova Core, NMRPredict, and structure elucidation plugins, forming a comprehensive NMR analysis ecosystem.