TVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C | doub | 1.22Å | 1.25Å | |
| C1 | C | sing | 1.48Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | O | sing | 1.35Å | 1.25Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N | sing | 1.35Å | 1.33Å | |
| C8 | O1 | doub | 1.22Å | 1.24Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C12 | C13 | C1 | 120.2° | 120.1° |
| C13 | C12 | H8 | 119.9° | 119.9° |
| C12 | C13 | H9 | 119.9° | 119.9° |
| C12 | C11 | C3 | 120.8° | 120.1° |
| C12 | C11 | H7 | 119.6° | 119.9° |
| C11 | C12 | H8 | 119.9° | 119.8° |
| C13 | C1 | C | 120.8° | 120.0° |
| C13 | C1 | C2 | 119.2° | 119.9° |
| C1 | C13 | H9 | 119.9° | 120.0° |
| C11 | C3 | C2 | 118.2° | 119.9° |
| C11 | C3 | C4 | 121.3° | 120.0° |
| C3 | C11 | H7 | 119.6° | 120.0° |
| O2 | C | C1 | 118.1° | 120.0° |
| O2 | C | O | 124.6° | 120.0° |
| C | C1 | C2 | 120.0° | 120.1° |
| C1 | C | O | 117.4° | 120.0° |
| C1 | C2 | C3 | 121.5° | 119.7° |
| C1 | C2 | H | 119.3° | 120.2° |
| C | O | H10 | 109.5° | 117.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | H | 119.3° | 120.1° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | C10 | 121.3° | 120.0° |
| C5 | C4 | C10 | 117.7° | 120.1° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H1 | 119.3° | 120.0° |
| C4 | C10 | C9 | 121.3° | 120.0° |
| C4 | C10 | H6 | 119.4° | 119.9° |
| C5 | C6 | C7 | 120.7° | 119.9° |
| C6 | C5 | H1 | 119.3° | 120.0° |
| C5 | C6 | H2 | 119.6° | 120.0° |
| C10 | C9 | C7 | 120.7° | 120.0° |
| C9 | C10 | H6 | 119.4° | 120.1° |
| C10 | C9 | H5 | 119.7° | 120.0° |
| C6 | C7 | C9 | 118.4° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C7 | C6 | H2 | 119.7° | 120.1° |
| C9 | C7 | C8 | 120.7° | 120.0° |
| C7 | C9 | H5 | 119.6° | 120.0° |
| C7 | C8 | N | 117.9° | 120.0° |
| C7 | C8 | O1 | 119.5° | 120.0° |
| N | C8 | O1 | 122.7° | 120.0° |
| C8 | N | H3 | 120.0° | 120.0° |
| C8 | N | H4 | 120.0° | 120.0° |
| H3 | N | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C1 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C3 | 0.3° | 0.3° |
| C12 | C13 | C1 | C | 179.5° | 180.0° |
| C12 | C13 | C1 | C2 | 0.2° | 0.3° |
| C13 | C12 | C11 | H7 | 179.7° | 180.0° |
| C11 | C12 | C13 | C1 | 0.2° | 0.0° |
| C12 | C11 | C3 | H7 | 180.0° | 179.7° |
| C12 | C11 | C3 | C2 | 0.4° | 0.3° |
| C12 | C11 | C3 | C4 | 178.5° | 180.0° |
| C11 | C12 | C13 | H9 | 179.8° | 180.0° |
| C13 | C1 | C | O2 | 1.7° | 179.7° |
| C13 | C1 | C | C2 | 179.7° | 179.8° |
| C13 | C1 | C | O | 178.2° | 0.2° |
| C13 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C13 | C12 | H8 | 179.8° | 180.0° |
| C13 | C1 | C2 | H | 179.7° | 179.7° |
| C11 | C3 | C2 | C1 | 0.4° | 0.0° |
| C11 | C3 | C2 | C4 | 178.9° | 179.7° |
| C11 | C3 | C4 | C5 | 103.2° | 0.0° |
| C11 | C3 | C4 | C10 | 77.0° | 180.0° |
| C3 | C11 | C12 | H8 | 179.7° | 179.7° |
| C11 | C3 | C2 | H | 179.6° | 180.0° |
| O2 | C | C1 | O | 179.9° | 179.9° |
| O2 | C | C1 | C2 | 178.5° | 0.1° |
| O2 | C | O | H10 | 0.0° | 0.0° |
| C | C1 | C2 | C3 | 179.4° | 180.0° |
| C1 | C | O | H10 | 179.9° | 180.0° |
| C | C1 | C13 | H9 | 0.5° | 0.0° |
| C | C1 | C2 | H | 0.6° | 0.0° |
| C2 | C1 | C | O | 1.6° | 180.0° |
| C1 | C2 | C3 | H | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 178.4° | 179.7° |
| C2 | C1 | C13 | H9 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 75.6° | 179.8° |
| C2 | C3 | C4 | C10 | 104.2° | 0.3° |
| C2 | C3 | C11 | H7 | 179.6° | 180.0° |
| C3 | C4 | C5 | C10 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C10 | C9 | 179.9° | 180.0° |
| C3 | C4 | C10 | H6 | 0.1° | 0.3° |
| C4 | C3 | C11 | H7 | 1.5° | 0.3° |
| C4 | C3 | C2 | H | 1.6° | 0.3° |
| C3 | C4 | C5 | H1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C10 | C9 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C10 | H6 | 179.7° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C10 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C10 | C9 | H6 | 180.0° | 179.7° |
| C4 | C10 | C9 | C7 | 0.1° | 0.0° |
| C10 | C4 | C5 | H1 | 179.7° | 180.0° |
| C4 | C10 | C9 | H5 | 179.9° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 0.4° | 0.0° |
| C5 | C6 | C7 | C8 | 178.8° | 180.0° |
| C10 | C9 | C7 | C6 | 0.5° | 0.0° |
| C10 | C9 | C7 | H5 | 180.0° | 179.7° |
| C10 | C9 | C7 | C8 | 178.8° | 180.0° |
| C6 | C7 | C9 | C8 | 179.2° | 180.0° |
| C6 | C7 | C8 | N | 0.8° | 180.0° |
| C6 | C7 | C8 | O1 | 179.0° | 0.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C9 | H5 | 179.5° | 179.7° |
| C9 | C7 | C8 | N | 180.0° | 0.0° |
| C9 | C7 | C8 | O1 | 0.2° | 180.0° |
| C7 | C9 | C10 | H6 | 179.9° | 179.7° |
| C9 | C7 | C6 | H2 | 179.6° | 179.9° |
| C7 | C8 | N | O1 | 179.8° | 180.0° |
| C7 | C8 | N | H3 | 179.8° | 0.0° |
| C7 | C8 | N | H4 | 0.3° | 179.7° |
| C8 | C7 | C6 | H2 | 1.2° | 0.0° |
| C8 | C7 | C9 | H5 | 1.2° | 0.4° |
| C8 | N | H3 | H4 | 180.0° | 179.8° |
| O1 | C8 | N | H3 | 0.0° | 179.9° |
| O1 | C8 | N | H4 | 180.0° | 0.3° |
| H6 | C10 | C9 | H5 | 0.1° | 0.0° |
| H7 | C11 | C12 | H8 | 0.3° | 0.0° |
| H8 | C12 | C13 | H9 | 0.2° | 0.0° |
| H1 | C5 | C6 | H2 | 0.0° | 0.0° |
