VTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | V | sing | 1.78Å | 1.70Å | |
| O5 | V | doub | 1.78Å | 1.67Å | |
| O4 | V | sing | 1.83Å | 1.96Å | |
| O4 | C8 | sing | 1.36Å | 1.19Å | |
| V | O2 | sing | 1.77Å | 1.69Å | |
| V | O3 | sing | 1.83Å | 1.69Å | |
| C14 | C13 | sing | 1.53Å | 1.38Å | |
| C13 | C11 | sing | 1.51Å | 1.38Å | |
| C8 | C11 | doub | 1.37Å | 1.37Å | |
| C8 | C9 | sing | 1.40Å | 1.42Å | |
| C11 | NA2 | sing | 1.36Å | 1.41Å | |
| O3 | C9 | doub | 1.21Å | 1.36Å | |
| C9 | C10 | sing | 1.43Å | 1.39Å | |
| NA2 | CN2 | sing | 1.47Å | 1.37Å | |
| NA2 | C12 | sing | 1.36Å | 1.40Å | |
| C10 | C12 | doub | 1.35Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| CN2 | H11 | sing | 1.09Å | 1.10Å | |
| CN2 | H12 | sing | 1.09Å | 1.10Å | |
| CN2 | H13 | sing | 1.09Å | 1.10Å | |
| V | O1 | sing | 1.77Å | 32.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | V | O5 | 90.5° | 180.0° |
| O6 | V | O4 | 94.3° | 90.2° |
| O6 | V | O2 | 93.6° | 90.0° |
| O6 | V | O3 | 175.7° | 90.0° |
| O6 | V | O1 | 102.1° | 90.0° |
| O5 | V | O4 | 89.2° | 89.8° |
| O5 | V | O2 | 90.8° | 90.0° |
| O5 | V | O3 | 89.6° | 90.0° |
| O5 | V | O1 | 72.2° | 90.0° |
| V | O4 | C8 | 122.0° | 109.0° |
| O4 | V | O2 | 172.1° | 91.1° |
| O4 | V | O3 | 81.3° | 86.7° |
| O4 | V | O1 | 18.9° | 177.8° |
| O4 | C8 | C11 | 141.5° | 126.7° |
| O4 | C8 | C9 | 101.7° | 113.8° |
| O2 | V | O3 | 90.8° | 177.7° |
| O2 | V | O1 | 156.8° | 91.1° |
| V | O3 | C9 | 112.4° | 113.2° |
| O3 | V | O1 | 73.9° | 91.1° |
| C14 | C13 | C11 | 109.6° | 109.4° |
| C14 | C13 | H3 | 109.4° | 109.5° |
| C14 | C13 | H4 | 109.4° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.4° | 109.5° |
| C13 | C11 | C8 | 121.7° | 119.5° |
| C13 | C11 | NA2 | 113.9° | 119.5° |
| C11 | C13 | H3 | 109.4° | 109.5° |
| C11 | C13 | H4 | 109.4° | 109.4° |
| C11 | C8 | C9 | 116.7° | 119.4° |
| C8 | C11 | NA2 | 124.4° | 121.0° |
| C8 | C9 | O3 | 122.5° | 117.3° |
| C8 | C9 | C10 | 120.2° | 117.8° |
| C11 | NA2 | CN2 | 117.0° | 119.5° |
| C11 | NA2 | C12 | 118.4° | 121.0° |
| O3 | C9 | C10 | 117.3° | 124.9° |
| C9 | C10 | C12 | 122.4° | 120.0° |
| C9 | C10 | H1 | 118.8° | 120.0° |
| CN2 | NA2 | C12 | 124.6° | 119.5° |
| NA2 | CN2 | H11 | 109.5° | 109.5° |
| NA2 | CN2 | H12 | 109.5° | 109.5° |
| NA2 | CN2 | H13 | 109.5° | 109.5° |
| NA2 | C12 | C10 | 117.8° | 120.7° |
| NA2 | C12 | H2 | 121.1° | 119.6° |
| C12 | C10 | H1 | 118.8° | 120.0° |
| C10 | C12 | H2 | 121.1° | 119.6° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.4° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.4° | 109.5° |
| H11 | CN2 | H12 | 109.5° | 109.4° |
| H11 | CN2 | H13 | 109.5° | 109.4° |
| H12 | CN2 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | V | O5 | O4 | 94.3° | 119.5° |
| O6 | V | O5 | O2 | 93.6° | 149.4° |
| O6 | V | O5 | O3 | 175.7° | 32.9° |
| O6 | V | O5 | O1 | 102.5° | 58.2° |
| O6 | V | O4 | O2 | 178.9° | 90.0° |
| O6 | V | O4 | O3 | 179.8° | 90.0° |
| O6 | V | O4 | O1 | 115.2° | 94.9° |
| O6 | V | O4 | C8 | 177.8° | 89.7° |
| O6 | V | O2 | O3 | 179.8° | 91.2° |
| O6 | V | O2 | O1 | 132.5° | 90.0° |
| O6 | V | O3 | O1 | 19.9° | 90.0° |
| O6 | V | O3 | C9 | 2.8° | 90.0° |
| O5 | V | O4 | O2 | 90.7° | 90.0° |
| O5 | V | O4 | O3 | 89.7° | 90.0° |
| O5 | V | O4 | O1 | 24.8° | 85.0° |
| O5 | V | O4 | C8 | 87.3° | 90.3° |
| O5 | V | O2 | O3 | 89.6° | 88.8° |
| O5 | V | O2 | O1 | 42.0° | 90.0° |
| O5 | V | O3 | O1 | 71.5° | 90.0° |
| O5 | V | O3 | C9 | 88.6° | 90.0° |
| O4 | V | O2 | O3 | 0.9° | 1.0° |
| O4 | V | O2 | O1 | 48.6° | 179.8° |
| O4 | V | O3 | O1 | 17.8° | 179.8° |
| V | O4 | C8 | C11 | 179.0° | 179.9° |
| V | O4 | C8 | C9 | 2.8° | 0.3° |
| O4 | V | O3 | C9 | 0.7° | 0.2° |
| C8 | O4 | V | O2 | 3.3° | 179.7° |
| C8 | O4 | V | O3 | 2.4° | 0.3° |
| O4 | C8 | C11 | C13 | 4.0° | 0.2° |
| O4 | C8 | C11 | C9 | 175.8° | 179.8° |
| O4 | C8 | C11 | NA2 | 176.7° | 179.7° |
| O4 | C8 | C9 | O3 | 2.2° | 0.2° |
| O4 | C8 | C9 | C10 | 177.8° | 179.7° |
| C8 | O4 | V | O1 | 62.6° | 5.2° |
| O2 | V | O3 | O1 | 162.3° | 178.8° |
| O2 | V | O3 | C9 | 179.4° | 1.2° |
| V | O3 | C9 | C8 | 0.6° | 0.0° |
| V | O3 | C9 | C10 | 179.4° | 180.0° |
| C14 | C13 | C11 | H3 | 120.0° | 120.0° |
| C14 | C13 | C11 | H4 | 120.0° | 120.0° |
| C14 | C13 | C11 | C8 | 58.9° | 90.7° |
| C14 | C13 | C11 | NA2 | 121.8° | 89.3° |
| C14 | C13 | H3 | H4 | 119.9° | 120.1° |
| C13 | C14 | H5 | H6 | 120.0° | 119.9° |
| C13 | C14 | H5 | H7 | 120.0° | 120.1° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C11 | C8 | NA2 | 179.3° | 179.9° |
| C13 | C11 | C8 | C9 | 179.9° | 180.0° |
| C13 | C11 | NA2 | CN2 | 0.2° | 0.0° |
| C13 | C11 | NA2 | C12 | 179.8° | 180.0° |
| C11 | C13 | H3 | H4 | 120.0° | 120.0° |
| C11 | C13 | C14 | H5 | 180.0° | 60.1° |
| C11 | C13 | C14 | H6 | 60.0° | 179.9° |
| C11 | C13 | C14 | H7 | 60.0° | 60.0° |
| C11 | C8 | C9 | O3 | 179.6° | 180.0° |
| C11 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C11 | NA2 | CN2 | 179.1° | 180.0° |
| C8 | C11 | NA2 | C12 | 0.8° | 0.0° |
| C8 | C11 | C13 | H3 | 178.9° | 29.3° |
| C8 | C11 | C13 | H4 | 61.1° | 149.3° |
| C9 | C8 | C11 | NA2 | 0.9° | 0.1° |
| C8 | C9 | O3 | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C12 | 0.0° | 0.0° |
| C8 | C9 | C10 | H1 | 179.9° | 180.0° |
| C11 | NA2 | CN2 | C12 | 179.9° | 180.0° |
| C11 | NA2 | C12 | C10 | 0.3° | 0.0° |
| C11 | NA2 | C12 | H2 | 179.7° | 180.0° |
| NA2 | C11 | C13 | H3 | 1.8° | 150.6° |
| NA2 | C11 | C13 | H4 | 118.2° | 30.7° |
| C11 | NA2 | CN2 | H11 | 180.0° | 84.7° |
| C11 | NA2 | CN2 | H12 | 60.0° | 155.3° |
| C11 | NA2 | CN2 | H13 | 60.0° | 35.3° |
| O3 | C9 | C10 | C12 | 180.0° | 180.0° |
| O3 | C9 | C10 | H1 | 0.1° | 0.1° |
| C9 | O3 | V | O1 | 17.1° | 180.0° |
| C9 | C10 | C12 | NA2 | 0.1° | 0.0° |
| C9 | C10 | C12 | H1 | 180.0° | 180.0° |
| C9 | C10 | C12 | H2 | 179.9° | 180.0° |
| CN2 | NA2 | C12 | C10 | 179.6° | 180.0° |
| CN2 | NA2 | C12 | H2 | 0.4° | 0.1° |
| NA2 | CN2 | H11 | H12 | 120.0° | 120.1° |
| NA2 | CN2 | H11 | H13 | 120.0° | 120.0° |
| NA2 | CN2 | H12 | H13 | 120.0° | 120.0° |
| NA2 | C12 | C10 | H2 | 180.0° | 180.0° |
| NA2 | C12 | C10 | H1 | 179.9° | 180.0° |
| C12 | NA2 | CN2 | H11 | 0.1° | 95.3° |
| C12 | NA2 | CN2 | H12 | 120.1° | 24.7° |
| C12 | NA2 | CN2 | H13 | 119.9° | 144.7° |
| H1 | C10 | C12 | H2 | 0.1° | 0.0° |
| H3 | C13 | C14 | H5 | 60.0° | 59.9° |
| H3 | C13 | C14 | H6 | 60.0° | 59.9° |
| H3 | C13 | C14 | H7 | 180.0° | 180.0° |
| H4 | C13 | C14 | H5 | 60.0° | 180.0° |
| H4 | C13 | C14 | H6 | 180.0° | 60.1° |
| H4 | C13 | C14 | H7 | 60.1° | 59.9° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H11 | CN2 | H12 | H13 | 120.0° | 119.9° |
