VIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.50Å | |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.36Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| O | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C1 | 111.1° | 109.4° |
| O | C2 | H6 | 109.1° | 109.5° |
| O | C2 | H7 | 109.1° | 109.5° |
| C2 | O | H14 | 109.5° | 114.0° |
| C | C1 | C2 | 110.3° | 109.5° |
| C | C1 | C3 | 110.4° | 109.5° |
| C | C1 | N | 107.9° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C2 | C1 | C3 | 108.7° | 109.5° |
| C2 | C1 | N | 106.7° | 109.5° |
| C1 | C2 | H6 | 109.1° | 109.5° |
| C1 | C2 | H7 | 109.1° | 109.5° |
| C5 | C4 | C3 | 120.7° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H3 | 119.8° | 119.9° |
| C5 | C4 | H5 | 119.7° | 119.9° |
| C4 | C3 | C1 | 120.4° | 119.9° |
| C4 | C3 | C8 | 118.5° | 120.1° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.4° | 119.9° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | H4 | 120.3° | 120.0° |
| C3 | C1 | N | 112.8° | 109.4° |
| C1 | C3 | C8 | 121.2° | 120.0° |
| C1 | N | H11 | 109.5° | 111.0° |
| C1 | N | H12 | 109.5° | 111.0° |
| C3 | C8 | C7 | 120.9° | 119.9° |
| C3 | C8 | H1 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.1° | 119.9° |
| C6 | C7 | O1 | 120.3° | 120.0° |
| C7 | C6 | H4 | 120.3° | 120.0° |
| C8 | C7 | O1 | 119.7° | 120.0° |
| C7 | C8 | H1 | 119.5° | 120.0° |
| C7 | O1 | H2 | 109.5° | 113.9° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | N | H12 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | C | 61.2° | 60.0° |
| O | C2 | C1 | H6 | 120.3° | 120.0° |
| O | C2 | C1 | H7 | 120.3° | 120.0° |
| O | C2 | C1 | C3 | 59.9° | 180.0° |
| O | C2 | C1 | N | 178.2° | 60.0° |
| O | C2 | H6 | H7 | 119.2° | 120.0° |
| C | C1 | C2 | C3 | 121.1° | 120.0° |
| C | C1 | C2 | N | 117.0° | 120.0° |
| C | C1 | C3 | C4 | 10.4° | 90.0° |
| C | C1 | C3 | N | 120.9° | 119.9° |
| C | C1 | C3 | C8 | 169.1° | 90.0° |
| C | C1 | C2 | H6 | 59.1° | 60.0° |
| C | C1 | C2 | H7 | 178.5° | 180.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | N | H11 | 180.0° | 56.1° |
| C | C1 | N | H12 | 60.0° | 180.0° |
| C2 | C1 | C3 | C4 | 131.5° | 30.0° |
| C2 | C1 | C3 | N | 118.0° | 120.0° |
| C2 | C1 | C3 | C8 | 48.0° | 150.0° |
| C1 | C2 | H6 | H7 | 119.3° | 120.0° |
| C2 | C1 | C | H8 | 180.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 60.0° |
| C2 | C1 | C | H10 | 60.0° | 180.0° |
| C2 | C1 | N | H11 | 61.4° | 63.9° |
| C2 | C1 | N | H12 | 178.5° | 59.9° |
| C1 | C2 | O | H14 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C1 | 179.5° | 179.7° |
| C5 | C4 | C3 | C8 | 0.0° | 0.3° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H4 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C1 | C8 | 179.5° | 180.0° |
| C4 | C3 | C1 | N | 110.5° | 150.0° |
| C4 | C3 | C8 | C7 | 0.4° | 0.0° |
| C4 | C3 | C8 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 179.8° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.2° |
| C5 | C6 | C7 | O1 | 178.8° | 180.0° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C1 | C3 | C8 | C7 | 179.0° | 180.0° |
| C1 | C3 | C8 | H1 | 0.9° | 0.1° |
| C1 | C3 | C4 | H5 | 0.6° | 0.0° |
| C3 | C1 | C2 | H6 | 179.8° | 60.0° |
| C3 | C1 | C2 | H7 | 60.3° | 60.0° |
| C3 | C1 | C | H8 | 59.9° | 60.0° |
| C3 | C1 | C | H9 | 60.1° | 180.0° |
| C3 | C1 | C | H10 | 179.9° | 60.0° |
| C3 | C1 | N | H11 | 57.8° | 176.1° |
| C3 | C1 | N | H12 | 62.3° | 60.1° |
| N | C1 | C3 | C8 | 70.1° | 30.0° |
| N | C1 | C2 | H6 | 57.9° | 180.0° |
| N | C1 | C2 | H7 | 61.6° | 60.0° |
| N | C1 | C | H8 | 63.8° | 179.9° |
| N | C1 | C | H9 | 176.2° | 60.1° |
| N | C1 | C | H10 | 56.2° | 60.0° |
| C1 | N | H11 | H12 | 120.0° | 123.9° |
| C3 | C8 | C7 | C6 | 0.5° | 0.2° |
| C3 | C8 | C7 | H1 | 180.0° | 179.9° |
| C3 | C8 | C7 | O1 | 178.4° | 180.0° |
| C8 | C3 | C4 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | O1 | 179.0° | 179.8° |
| C6 | C7 | C8 | H1 | 179.5° | 179.7° |
| C6 | C7 | O1 | H2 | 180.0° | 89.8° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C8 | C7 | O1 | H2 | 1.1° | 90.0° |
| C8 | C7 | C6 | H4 | 179.8° | 179.8° |
| O1 | C7 | C8 | H1 | 1.5° | 0.1° |
| O1 | C7 | C6 | H4 | 1.2° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H3 | C5 | C4 | H5 | 0.3° | 0.0° |
| H6 | C2 | O | H14 | 59.8° | 60.0° |
| H7 | C2 | O | H14 | 59.7° | 60.0° |
| H8 | C | H9 | H10 | 119.9° | 120.0° |
