PUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C | doub | 1.21Å | 1.30Å | |
| C4 | N | sing | 1.49Å | 1.46Å | |
| C4 | C1 | sing | 1.55Å | 1.54Å | |
| O1 | C | sing | 1.34Å | 1.21Å | |
| C5 | N | sing | 1.40Å | 1.39Å | |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| N | C3 | sing | 1.48Å | 1.46Å | |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C7 | C6 | C5 | 120.1° | 119.9° |
| C7 | C6 | H7 | 120.0° | 120.0° |
| C6 | C7 | H10 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C8 | C7 | H10 | 119.8° | 120.0° |
| C7 | C8 | H11 | 120.1° | 120.0° |
| C6 | C5 | N | 120.4° | 120.0° |
| C6 | C5 | C10 | 119.2° | 119.9° |
| C5 | C6 | H7 | 120.0° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H11 | 120.1° | 119.9° |
| C8 | C9 | H12 | 119.8° | 120.0° |
| O | C | O1 | 124.0° | 120.1° |
| O | C | C1 | 113.2° | 119.9° |
| N | C4 | C1 | 105.0° | 103.2° |
| C4 | N | C5 | 123.2° | 111.0° |
| C4 | N | C3 | 112.9° | 105.8° |
| N | C4 | H5 | 110.6° | 110.7° |
| N | C4 | H6 | 110.6° | 110.7° |
| C4 | C1 | C | 114.2° | 110.7° |
| C4 | C1 | C2 | 102.4° | 102.9° |
| C1 | C4 | H5 | 110.6° | 110.7° |
| C1 | C4 | H6 | 110.6° | 110.7° |
| C4 | C1 | H9 | 109.1° | 110.7° |
| O1 | C | C1 | 122.9° | 120.0° |
| C | O1 | H13 | 109.5° | 117.0° |
| N | C5 | C10 | 120.4° | 120.1° |
| C5 | N | C3 | 124.0° | 111.0° |
| C5 | C10 | C9 | 120.0° | 119.9° |
| C5 | C10 | H8 | 120.0° | 120.0° |
| C9 | C10 | H8 | 120.0° | 120.1° |
| C10 | C9 | H12 | 119.8° | 119.9° |
| C | C1 | C2 | 112.3° | 110.7° |
| C | C1 | H9 | 109.5° | 110.6° |
| N | C3 | C2 | 103.0° | 107.1° |
| N | C3 | H3 | 111.1° | 109.9° |
| N | C3 | H4 | 111.1° | 110.1° |
| C1 | C2 | C3 | 105.3° | 105.1° |
| C1 | C2 | H1 | 110.5° | 110.3° |
| C1 | C2 | H2 | 110.5° | 110.4° |
| C2 | C1 | H9 | 109.0° | 110.9° |
| C3 | C2 | H1 | 110.5° | 110.4° |
| C3 | C2 | H2 | 110.5° | 110.3° |
| C2 | C3 | H3 | 111.0° | 110.0° |
| C2 | C3 | H4 | 111.1° | 109.9° |
| H1 | C2 | H2 | 109.5° | 110.3° |
| H3 | C3 | H4 | 109.5° | 109.9° |
| H5 | C4 | H6 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C6 | C5 | N | 178.6° | 179.9° |
| C7 | C6 | C5 | C10 | 0.5° | 0.3° |
| C6 | C7 | C8 | H11 | 179.8° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| C8 | C7 | C6 | H7 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| C6 | C5 | N | C4 | 0.3° | 154.1° |
| C6 | C5 | N | C10 | 179.1° | 179.6° |
| C6 | C5 | C10 | C9 | 0.5° | 0.3° |
| C6 | C5 | N | C3 | 178.8° | 36.8° |
| C6 | C5 | C10 | H8 | 179.4° | 179.8° |
| C5 | C6 | C7 | H10 | 179.8° | 180.0° |
| C8 | C9 | C10 | C5 | 0.2° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | H8 | 179.8° | 180.0° |
| C9 | C8 | C7 | H10 | 179.8° | 179.7° |
| O | C | C1 | C4 | 67.4° | 0.0° |
| O | C | O1 | C1 | 180.0° | 179.9° |
| O | C | C1 | C2 | 176.5° | 113.5° |
| O | C | C1 | H9 | 55.3° | 123.1° |
| O | C | O1 | H13 | 0.0° | 0.1° |
| N | C4 | C1 | H5 | 119.3° | 118.4° |
| N | C4 | C1 | H6 | 119.3° | 118.4° |
| C4 | N | C5 | C3 | 179.2° | 117.4° |
| C4 | N | C5 | C10 | 179.4° | 26.2° |
| N | C4 | C1 | C | 146.8° | 155.8° |
| N | C4 | C1 | C2 | 25.2° | 37.4° |
| C4 | N | C3 | C2 | 13.7° | 25.4° |
| C4 | N | C3 | H3 | 105.3° | 94.1° |
| C4 | N | C3 | H4 | 132.7° | 144.8° |
| N | C4 | H5 | H6 | 122.1° | 123.0° |
| N | C4 | C1 | H9 | 90.3° | 81.2° |
| C4 | C1 | C | O1 | 112.6° | 180.0° |
| C1 | C4 | N | C5 | 173.1° | 159.7° |
| C4 | C1 | C | C2 | 116.1° | 113.5° |
| C4 | C1 | C | H9 | 122.7° | 123.1° |
| C1 | C4 | N | C3 | 7.6° | 39.2° |
| C4 | C1 | C2 | H9 | 115.5° | 118.5° |
| C4 | C1 | C2 | C3 | 33.9° | 21.9° |
| C4 | C1 | C2 | H1 | 85.4° | 140.9° |
| C4 | C1 | C2 | H2 | 153.3° | 96.9° |
| C1 | C4 | H5 | H6 | 122.1° | 123.1° |
| O1 | C | C1 | C2 | 3.5° | 66.5° |
| O1 | C | C1 | H9 | 124.7° | 56.8° |
| N | C5 | C10 | C9 | 178.6° | 180.0° |
| C5 | N | C3 | C2 | 165.6° | 145.8° |
| C5 | N | C3 | H3 | 75.5° | 26.4° |
| C5 | N | C3 | H4 | 46.6° | 94.7° |
| C5 | N | C4 | H5 | 67.6° | 41.2° |
| C5 | N | C4 | H6 | 53.9° | 81.8° |
| N | C5 | C6 | H7 | 1.5° | 0.1° |
| N | C5 | C10 | H8 | 1.5° | 0.1° |
| C5 | C10 | C9 | H8 | 180.0° | 179.9° |
| C10 | C5 | N | C3 | 0.3° | 143.6° |
| C10 | C5 | C6 | H7 | 179.4° | 179.7° |
| C5 | C10 | C9 | H12 | 179.9° | 179.7° |
| C10 | C9 | C8 | H11 | 179.8° | 179.9° |
| C | C1 | C2 | H9 | 121.5° | 123.2° |
| C | C1 | C2 | C3 | 156.9° | 140.3° |
| C | C1 | C2 | H1 | 37.6° | 100.7° |
| C | C1 | C2 | H2 | 83.8° | 21.4° |
| C | C1 | C4 | H5 | 27.5° | 37.3° |
| C | C1 | C4 | H6 | 93.9° | 85.8° |
| C1 | C | O1 | H13 | 180.0° | 180.0° |
| N | C3 | C2 | C1 | 29.4° | 1.3° |
| N | C3 | C2 | H3 | 119.0° | 119.4° |
| N | C3 | C2 | H4 | 119.0° | 119.5° |
| N | C3 | C2 | H1 | 90.0° | 117.6° |
| N | C3 | C2 | H2 | 148.7° | 120.2° |
| N | C3 | H3 | H4 | 123.0° | 121.3° |
| C3 | N | C4 | H5 | 111.7° | 79.3° |
| C3 | N | C4 | H6 | 126.9° | 157.7° |
| C1 | C2 | C3 | H1 | 119.3° | 118.9° |
| C1 | C2 | C3 | H2 | 119.3° | 119.0° |
| C1 | C2 | H1 | H2 | 122.0° | 122.2° |
| C1 | C2 | C3 | H3 | 89.6° | 118.2° |
| C1 | C2 | C3 | H4 | 148.3° | 120.8° |
| C2 | C1 | C4 | H5 | 94.1° | 81.0° |
| C2 | C1 | C4 | H6 | 144.5° | 155.9° |
| C3 | C2 | H1 | H2 | 121.9° | 122.1° |
| C2 | C3 | H3 | H4 | 123.0° | 121.1° |
| C3 | C2 | C1 | H9 | 81.6° | 96.5° |
| H1 | C2 | C3 | H3 | 151.1° | 122.9° |
| H1 | C2 | C3 | H4 | 29.0° | 1.9° |
| H1 | C2 | C1 | H9 | 159.1° | 22.4° |
| H2 | C2 | C3 | H3 | 29.7° | 0.8° |
| H2 | C2 | C3 | H4 | 92.3° | 120.2° |
| H2 | C2 | C1 | H9 | 37.7° | 144.6° |
| H5 | C4 | C1 | H9 | 150.4° | 160.4° |
| H6 | C4 | C1 | H9 | 29.0° | 37.3° |
| H7 | C6 | C7 | H10 | 0.2° | 0.0° |
| H8 | C10 | C9 | H12 | 0.2° | 0.2° |
| H10 | C7 | C8 | H11 | 0.2° | 0.1° |
| H11 | C8 | C9 | H12 | 0.2° | 0.2° |
