TVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | N | sing | 1.35Å | 1.37Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| N | C10 | sing | 1.40Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C10 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C11 | C12 | 120.6° | 120.0° |
| O | C11 | N | 120.2° | 120.1° |
| C12 | C11 | N | 119.1° | 120.0° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | N | C2 | 115.3° | 120.6° |
| C11 | N | C10 | 125.4° | 120.5° |
| C2 | N | C10 | 119.2° | 118.9° |
| N | C2 | C1 | 111.4° | 109.8° |
| N | C2 | C3 | 109.2° | 107.8° |
| N | C2 | H2 | 108.0° | 109.7° |
| N | C10 | C5 | 116.7° | 120.8° |
| N | C10 | C9 | 123.0° | 119.1° |
| C1 | C2 | C3 | 113.2° | 109.8° |
| C1 | C2 | H2 | 107.5° | 109.8° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C2 | C3 | C4 | 116.6° | 108.9° |
| C3 | C2 | H2 | 107.4° | 109.9° |
| C2 | C3 | H31C | 107.7° | 109.6° |
| C2 | C3 | H32C | 107.7° | 109.6° |
| C5 | C10 | C9 | 120.2° | 120.0° |
| C10 | C5 | C4 | 116.8° | 121.5° |
| C10 | C5 | C6 | 119.3° | 119.6° |
| C10 | C9 | C8 | 119.3° | 120.0° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C4 | C5 | C6 | 123.8° | 118.9° |
| C5 | C4 | C3 | 109.1° | 110.4° |
| C5 | C4 | H41C | 109.5° | 109.3° |
| C5 | C4 | H42C | 109.5° | 109.2° |
| C5 | C6 | C7 | 120.7° | 120.3° |
| C5 | C6 | H6 | 119.6° | 119.8° |
| C4 | C3 | H31C | 107.7° | 109.5° |
| C4 | C3 | H32C | 107.7° | 109.6° |
| C3 | C4 | H41C | 109.5° | 109.2° |
| C3 | C4 | H42C | 109.6° | 109.5° |
| C9 | C8 | C7 | 120.5° | 119.9° |
| C8 | C9 | H9 | 120.3° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.2° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C8 | C7 | H7 | 120.1° | 119.9° |
| C7 | C6 | H6 | 119.6° | 119.9° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.6° |
| H41C | C4 | H42C | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C11 | C12 | N | 178.5° | 179.7° |
| O | C11 | N | C2 | 0.1° | 169.5° |
| O | C11 | N | C10 | 177.5° | 10.2° |
| O | C11 | C12 | H121 | 0.0° | 7.0° |
| O | C11 | C12 | H122 | 120.0° | 113.1° |
| O | C11 | C12 | H123 | 120.0° | 126.9° |
| C12 | C11 | N | C2 | 178.7° | 10.2° |
| C12 | C11 | N | C10 | 1.1° | 170.1° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C11 | N | C2 | C10 | 177.7° | 179.7° |
| C11 | N | C2 | C1 | 90.1° | 15.7° |
| C11 | N | C2 | C3 | 144.1° | 135.3° |
| C11 | N | C10 | C5 | 131.7° | 166.5° |
| C11 | N | C10 | C9 | 46.2° | 13.4° |
| N | C11 | C12 | H121 | 178.6° | 173.4° |
| N | C11 | C12 | H122 | 58.6° | 66.6° |
| N | C11 | C12 | H123 | 61.4° | 53.4° |
| C11 | N | C2 | H2 | 27.7° | 105.1° |
| N | C2 | C1 | C3 | 123.5° | 118.4° |
| N | C2 | C1 | H2 | 118.1° | 120.7° |
| N | C2 | C3 | H2 | 116.8° | 119.5° |
| C2 | N | C10 | C5 | 45.8° | 13.1° |
| C2 | N | C10 | C9 | 136.3° | 166.9° |
| N | C2 | C3 | C4 | 15.7° | 63.3° |
| N | C2 | C1 | H11C | 180.0° | 47.8° |
| N | C2 | C1 | H12C | 60.0° | 167.8° |
| N | C2 | C1 | H13C | 60.0° | 72.2° |
| N | C2 | C3 | H31C | 136.7° | 176.9° |
| N | C2 | C3 | H32C | 105.4° | 56.6° |
| C10 | N | C2 | C1 | 92.2° | 164.0° |
| C10 | N | C2 | C3 | 33.6° | 44.4° |
| N | C10 | C5 | C9 | 177.9° | 179.9° |
| N | C10 | C5 | C4 | 3.8° | 0.3° |
| N | C10 | C5 | C6 | 179.5° | 179.7° |
| N | C10 | C9 | C8 | 179.3° | 179.8° |
| C10 | N | C2 | H2 | 150.0° | 75.2° |
| N | C10 | C9 | H9 | 0.7° | 0.2° |
| C1 | C2 | C3 | H2 | 118.5° | 120.9° |
| C1 | C2 | C3 | C4 | 140.4° | 177.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.1° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 98.6° | 57.3° |
| C1 | C2 | C3 | H32C | 19.3° | 63.0° |
| C2 | C3 | C4 | C5 | 52.2° | 51.6° |
| C2 | C3 | C4 | H31C | 121.0° | 119.8° |
| C2 | C3 | C4 | H32C | 121.0° | 119.9° |
| C3 | C2 | C1 | H11C | 56.5° | 70.5° |
| C3 | C2 | C1 | H12C | 176.5° | 49.4° |
| C3 | C2 | C1 | H13C | 63.5° | 169.4° |
| C2 | C3 | H31C | H32C | 116.7° | 120.3° |
| C2 | C3 | C4 | H41C | 172.1° | 171.7° |
| C2 | C3 | C4 | H42C | 67.7° | 68.7° |
| C10 | C5 | C4 | C6 | 175.4° | 180.0° |
| C10 | C5 | C4 | C3 | 42.0° | 20.8° |
| C5 | C10 | C9 | C8 | 1.5° | 0.1° |
| C10 | C5 | C6 | C7 | 2.4° | 0.2° |
| C5 | C10 | C9 | H9 | 178.5° | 179.9° |
| C10 | C5 | C4 | H41C | 161.9° | 140.9° |
| C10 | C5 | C4 | H42C | 78.0° | 99.7° |
| C10 | C5 | C6 | H6 | 177.6° | 179.9° |
| C9 | C10 | C5 | C4 | 178.2° | 179.8° |
| C9 | C10 | C5 | C6 | 2.6° | 0.2° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C5 | C4 | C3 | H41C | 119.9° | 120.1° |
| C5 | C4 | C3 | H42C | 119.9° | 120.3° |
| C4 | C5 | C6 | C7 | 177.8° | 179.7° |
| C5 | C4 | C3 | H31C | 173.3° | 171.4° |
| C5 | C4 | C3 | H32C | 68.8° | 68.3° |
| C5 | C4 | H41C | H42C | 120.1° | 119.4° |
| C4 | C5 | C6 | H6 | 2.3° | 0.2° |
| C6 | C5 | C4 | C3 | 133.5° | 159.3° |
| C5 | C6 | C7 | C8 | 1.2° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H41C | 13.6° | 39.2° |
| C6 | C5 | C4 | H42C | 106.5° | 80.2° |
| C5 | C6 | C7 | H7 | 178.9° | 180.0° |
| C4 | C3 | C2 | H2 | 101.2° | 56.2° |
| C4 | C3 | H31C | H32C | 116.8° | 120.3° |
| C3 | C4 | H41C | H42C | 120.2° | 119.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C6 | H6 | 178.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| H121 | C12 | H122 | H123 | 119.9° | 120.0° |
| H2 | C2 | C1 | H11C | 61.9° | 168.6° |
| H2 | C2 | C1 | H12C | 58.1° | 71.5° |
| H2 | C2 | C1 | H13C | 178.1° | 48.5° |
| H2 | C2 | C3 | H31C | 19.9° | 63.5° |
| H2 | C2 | C3 | H32C | 137.8° | 176.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H31C | C3 | C4 | H41C | 66.8° | 68.4° |
| H31C | C3 | C4 | H42C | 53.3° | 51.1° |
| H32C | C3 | C4 | H41C | 51.1° | 51.9° |
| H32C | C3 | C4 | H42C | 171.2° | 171.4° |
| H9 | C9 | C8 | H8 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 1.1° | 0.1° |
| H8 | C8 | C7 | H7 | 0.0° | 0.1° |
