NVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C2 | O1 | sing | 1.45Å | 1.45Å | |
| O1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | O2 | doub | 1.22Å | 1.21Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 107.1° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 110.1° | 109.5° |
| C1 | C2 | H12 | 110.1° | 109.4° |
| C2 | O1 | C3 | 117.7° | 117.0° |
| O1 | C2 | H11 | 110.1° | 109.5° |
| O1 | C2 | H12 | 110.1° | 109.5° |
| O1 | C3 | N1 | 110.8° | 119.9° |
| O1 | C3 | O2 | 124.6° | 120.0° |
| N1 | C3 | O2 | 124.6° | 120.1° |
| C3 | N1 | C4 | 121.1° | 120.0° |
| C3 | N1 | H1 | 119.4° | 120.0° |
| N1 | C4 | C5 | 116.2° | 109.5° |
| C4 | N1 | H1 | 119.4° | 120.0° |
| N1 | C4 | H2 | 107.7° | 109.4° |
| N1 | C4 | H3 | 107.7° | 109.5° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | C10 | 120.1° | 120.0° |
| C5 | C4 | H2 | 107.8° | 109.5° |
| C5 | C4 | H3 | 107.7° | 109.5° |
| C6 | C5 | C10 | 118.6° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.0° |
| C5 | C10 | C9 | 120.7° | 120.0° |
| C5 | C10 | H7 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H4 | 119.8° | 120.0° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H7 | 119.7° | 120.0° |
| C10 | C9 | H13 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | H5 | 119.9° | 120.0° |
| C7 | C8 | H6 | 120.1° | 120.0° |
| C9 | C8 | H6 | 120.1° | 120.0° |
| C8 | C9 | H13 | 120.0° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H11 | 119.7° | 120.0° |
| C1 | C2 | O1 | H12 | 119.7° | 120.0° |
| C1 | C2 | O1 | C3 | 178.6° | 180.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 121.1° | 120.0° |
| C2 | O1 | C3 | N1 | 69.3° | 179.9° |
| C2 | O1 | C3 | O2 | 111.0° | 0.0° |
| O1 | C2 | C1 | H8 | 180.0° | 180.0° |
| O1 | C2 | C1 | H9 | 60.0° | 60.0° |
| O1 | C2 | C1 | H10 | 60.0° | 60.0° |
| O1 | C2 | H11 | H12 | 121.1° | 120.0° |
| O1 | C3 | N1 | O2 | 179.6° | 180.0° |
| O1 | C3 | N1 | C4 | 108.2° | 180.0° |
| O1 | C3 | N1 | H1 | 71.9° | 0.2° |
| C3 | O1 | C2 | H11 | 61.7° | 60.0° |
| C3 | O1 | C2 | H12 | 59.0° | 60.0° |
| C3 | N1 | C4 | H1 | 180.0° | 179.8° |
| C3 | N1 | C4 | C5 | 94.3° | 179.8° |
| C3 | N1 | C4 | H2 | 26.7° | 59.8° |
| C3 | N1 | C4 | H3 | 144.8° | 60.2° |
| O2 | C3 | N1 | C4 | 71.4° | 0.1° |
| O2 | C3 | N1 | H1 | 108.5° | 179.8° |
| N1 | C4 | C5 | H2 | 121.0° | 120.0° |
| N1 | C4 | C5 | H3 | 121.0° | 120.0° |
| N1 | C4 | C5 | C6 | 52.2° | 90.0° |
| N1 | C4 | C5 | C10 | 130.1° | 90.3° |
| N1 | C4 | H2 | H3 | 116.9° | 120.0° |
| C4 | C5 | C6 | C10 | 177.8° | 179.6° |
| C4 | C5 | C6 | C7 | 178.7° | 180.0° |
| C4 | C5 | C10 | C9 | 178.8° | 179.8° |
| C5 | C4 | N1 | H1 | 85.7° | 0.1° |
| C5 | C4 | H2 | H3 | 116.9° | 120.0° |
| C4 | C5 | C6 | H4 | 1.3° | 0.1° |
| C4 | C5 | C10 | H7 | 1.2° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 1.0° | 0.6° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | H2 | 68.8° | 29.9° |
| C6 | C5 | C4 | H3 | 173.1° | 150.0° |
| C5 | C6 | C7 | H5 | 179.6° | 179.9° |
| C6 | C5 | C10 | H7 | 178.9° | 179.7° |
| C10 | C5 | C6 | C7 | 1.0° | 0.3° |
| C5 | C10 | C9 | H7 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.5° | 0.5° |
| C10 | C5 | C4 | H2 | 108.9° | 149.7° |
| C10 | C5 | C4 | H3 | 9.2° | 29.7° |
| C10 | C5 | C6 | H4 | 179.0° | 179.8° |
| C5 | C10 | C9 | H13 | 179.5° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.2° |
| C10 | C9 | C8 | H13 | 180.0° | 179.5° |
| C10 | C9 | C8 | H6 | 179.9° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 179.6° | 179.9° |
| C7 | C8 | C9 | H13 | 179.9° | 179.7° |
| C9 | C8 | C7 | H5 | 179.8° | 180.0° |
| C8 | C9 | C10 | H7 | 179.5° | 179.8° |
| H1 | N1 | C4 | H2 | 153.3° | 120.1° |
| H1 | N1 | C4 | H3 | 35.3° | 120.0° |
| H4 | C6 | C7 | H5 | 0.4° | 0.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.1° |
| H6 | C8 | C9 | H13 | 0.1° | 0.2° |
| H7 | C10 | C9 | H13 | 0.5° | 0.3° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 60.4° | 60.0° |
| H8 | C1 | C2 | H12 | 60.3° | 60.0° |
| H9 | C1 | C2 | H11 | 59.6° | 60.0° |
| H9 | C1 | C2 | H12 | 179.7° | 180.0° |
| H10 | C1 | C2 | H11 | 179.6° | 180.0° |
| H10 | C1 | C2 | H12 | 59.7° | 60.0° |
