V3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C13 | sing | 1.47Å | 1.52Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.52Å | |
| C09 | O17 | doub | 1.21Å | 1.19Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| N08 | C07 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.51Å | 1.54Å | |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C06 | N02 | sing | 1.35Å | 1.35Å | Aromatic |
| C06 | N05 | doub | 1.30Å | 1.34Å | Aromatic |
| N02 | C03 | sing | 1.37Å | 1.31Å | Aromatic |
| N05 | C04 | sing | 1.34Å | 1.32Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.36Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C13 | C14 | 120.3° | 120.0° |
| C16 | C13 | C12 | 118.9° | 120.1° |
| C13 | C16 | H12 | 121.8° | 120.0° |
| C13 | C16 | O1 | 116.3° | 120.0° |
| C14 | C13 | C12 | 120.7° | 119.9° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | H10 | 120.2° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H9 | 120.1° | 120.0° |
| C14 | C15 | C10 | 119.6° | 120.0° |
| C15 | C14 | H10 | 120.2° | 120.0° |
| C14 | C15 | H11 | 120.2° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.0° |
| C12 | C11 | H8 | 120.3° | 120.0° |
| C11 | C12 | H9 | 120.1° | 120.0° |
| C15 | C10 | C11 | 120.8° | 120.0° |
| C15 | C10 | C09 | 120.0° | 120.0° |
| C10 | C15 | H11 | 120.2° | 119.9° |
| C11 | C10 | C09 | 119.2° | 120.0° |
| C10 | C11 | H8 | 120.3° | 120.0° |
| C10 | C09 | O17 | 122.2° | 120.0° |
| C10 | C09 | N08 | 116.3° | 120.0° |
| O17 | C09 | N08 | 121.5° | 120.0° |
| C09 | N08 | C07 | 122.2° | 120.0° |
| C09 | N08 | H15 | 118.9° | 120.1° |
| N08 | C07 | C06 | 110.8° | 109.5° |
| N08 | C07 | H6 | 109.1° | 109.4° |
| N08 | C07 | H7 | 109.1° | 109.4° |
| C07 | N08 | H15 | 118.9° | 119.9° |
| C07 | C06 | N02 | 129.5° | 125.6° |
| C07 | C06 | N05 | 123.7° | 125.7° |
| C06 | C07 | H6 | 109.1° | 109.5° |
| C06 | C07 | H7 | 109.1° | 109.5° |
| C01 | N02 | C06 | 128.0° | 126.5° |
| C01 | N02 | C03 | 123.7° | 126.4° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.4° |
| N02 | C06 | N05 | 106.8° | 108.7° |
| C06 | N02 | C03 | 108.3° | 107.2° |
| C06 | N05 | C04 | 109.1° | 109.3° |
| N02 | C03 | C04 | 108.6° | 106.8° |
| N02 | C03 | H4 | 125.7° | 126.6° |
| N05 | C04 | C03 | 107.2° | 108.0° |
| N05 | C04 | H5 | 126.4° | 126.0° |
| C04 | C03 | H4 | 125.7° | 126.6° |
| C03 | C04 | H5 | 126.4° | 126.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H12 | C16 | O1 | 121.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C13 | C14 | C12 | 179.8° | 179.7° |
| C16 | C13 | C14 | C15 | 180.0° | 180.0° |
| C16 | C13 | C12 | C11 | 179.8° | 179.7° |
| C16 | C13 | C12 | H9 | 0.2° | 0.2° |
| C16 | C13 | C14 | H10 | 0.0° | 0.3° |
| C13 | C16 | H12 | O1 | 180.0° | 179.9° |
| C13 | C14 | C15 | H10 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | C10 | 0.7° | 0.5° |
| C14 | C13 | C12 | H9 | 179.6° | 179.9° |
| C13 | C14 | C15 | H11 | 179.3° | 179.9° |
| C14 | C13 | C16 | H12 | 145.7° | 180.0° |
| C14 | C13 | C16 | O1 | 34.2° | 0.1° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H8 | 179.8° | 180.0° |
| C12 | C13 | C14 | H10 | 179.8° | 180.0° |
| C12 | C13 | C16 | H12 | 34.1° | 0.3° |
| C12 | C13 | C16 | O1 | 146.0° | 179.8° |
| C14 | C15 | C10 | H11 | 180.0° | 179.6° |
| C14 | C15 | C10 | C11 | 1.3° | 0.5° |
| C14 | C15 | C10 | C09 | 179.0° | 179.8° |
| C12 | C11 | C10 | C15 | 1.1° | 0.3° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 178.8° | 180.0° |
| C15 | C10 | C11 | C09 | 177.7° | 179.7° |
| C15 | C10 | C09 | O17 | 135.4° | 179.7° |
| C15 | C10 | C09 | N08 | 45.4° | 0.3° |
| C15 | C10 | C11 | H8 | 179.0° | 179.7° |
| C10 | C15 | C14 | H10 | 179.3° | 179.7° |
| C11 | C10 | C09 | O17 | 46.9° | 0.0° |
| C11 | C10 | C09 | N08 | 132.3° | 180.0° |
| C10 | C11 | C12 | H9 | 179.8° | 179.9° |
| C11 | C10 | C15 | H11 | 178.7° | 179.9° |
| C10 | C09 | O17 | N08 | 179.2° | 180.0° |
| C10 | C09 | N08 | C07 | 178.0° | 180.0° |
| C09 | C10 | C11 | H8 | 1.3° | 0.0° |
| C09 | C10 | C15 | H11 | 1.0° | 0.2° |
| C10 | C09 | N08 | H15 | 2.0° | 0.0° |
| O17 | C09 | N08 | C07 | 1.2° | 0.1° |
| O17 | C09 | N08 | H15 | 178.8° | 180.0° |
| C09 | N08 | C07 | H15 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 147.5° | 180.0° |
| C09 | N08 | C07 | H6 | 27.3° | 59.9° |
| C09 | N08 | C07 | H7 | 92.3° | 60.0° |
| N08 | C07 | C06 | H6 | 120.2° | 120.0° |
| N08 | C07 | C06 | H7 | 120.2° | 120.0° |
| N08 | C07 | C06 | N02 | 36.1° | 90.0° |
| N08 | C07 | C06 | N05 | 144.2° | 89.8° |
| N08 | C07 | H6 | H7 | 119.4° | 119.9° |
| C07 | C06 | N02 | C01 | 0.2° | 0.0° |
| C07 | C06 | N02 | N05 | 179.7° | 179.8° |
| C07 | C06 | N02 | C03 | 179.8° | 179.9° |
| C07 | C06 | N05 | C04 | 179.8° | 179.8° |
| C06 | C07 | H6 | H7 | 119.4° | 120.0° |
| C06 | C07 | N08 | H15 | 32.5° | 0.0° |
| C01 | N02 | C06 | C03 | 180.0° | 180.0° |
| C01 | N02 | C06 | N05 | 179.9° | 179.8° |
| C01 | N02 | C03 | C04 | 179.9° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.1° |
| N02 | C01 | H1 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | N02 | C03 | H4 | 0.1° | 0.2° |
| N02 | C06 | N05 | C04 | 0.1° | 0.4° |
| C06 | N02 | C03 | C04 | 0.1° | 0.0° |
| C06 | N02 | C01 | H1 | 180.0° | 89.9° |
| C06 | N02 | C01 | H2 | 60.0° | 150.0° |
| C06 | N02 | C01 | H3 | 60.0° | 30.0° |
| C06 | N02 | C03 | H4 | 179.9° | 179.7° |
| N02 | C06 | C07 | H6 | 84.0° | 150.0° |
| N02 | C06 | C07 | H7 | 156.3° | 30.0° |
| N05 | C06 | N02 | C03 | 0.2° | 0.3° |
| C06 | N05 | C04 | C03 | 0.1° | 0.4° |
| C06 | N05 | C04 | H5 | 179.9° | 179.6° |
| N05 | C06 | C07 | H6 | 95.6° | 30.2° |
| N05 | C06 | C07 | H7 | 24.0° | 150.2° |
| N02 | C03 | C04 | N05 | 0.0° | 0.2° |
| N02 | C03 | C04 | H4 | 180.0° | 179.8° |
| C03 | N02 | C01 | H1 | 0.0° | 90.0° |
| C03 | N02 | C01 | H2 | 120.0° | 30.0° |
| C03 | N02 | C01 | H3 | 120.0° | 150.1° |
| N02 | C03 | C04 | H5 | 180.0° | 179.8° |
| N05 | C04 | C03 | H5 | 180.0° | 180.0° |
| N05 | C04 | C03 | H4 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 0.0° | 0.0° |
| H6 | C07 | N08 | H15 | 152.7° | 120.0° |
| H7 | C07 | N08 | H15 | 87.7° | 120.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.1° |
| H10 | C14 | C15 | H11 | 0.7° | 0.2° |
