Internal coordinates for 6-AIH+ (aug-cc-pVDZ)

Structured dataset containing the Z-Matrix representation of the molecular geometries of protonated 6-azaindole extracted from NAMD trajectories simulated with Newton-X program. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries were extracted from Newton-X outputs and converted into the Z-matriix representation using the ULaMDyn package.

本结构化数据集包含从通过Newton-X程序模拟得到的NAMD轨迹中提取的质子化6-氮杂吲哚（protonated 6-azaindole）分子几何结构的Z矩阵（Z-Matrix）表示形式。该Z矩阵以含42列的展平向量形式呈现，其中15列对应键长，14列对应键角，最后13列存储二面角信息。所有分子几何结构均从Newton-X的输出文件中提取，并通过ULaMDyn包转换为Z矩阵表示形式。