8UG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C2 | O1 | sing | 1.45Å | 1.46Å | |
| O1 | C3 | sing | 1.34Å | 1.33Å | |
| C3 | O2 | doub | 1.21Å | 1.20Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| 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 | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 109.2° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.4° |
| C1 | C2 | H12 | 109.6° | 109.5° |
| C2 | O1 | C3 | 122.4° | 117.0° |
| O1 | C2 | H11 | 109.6° | 109.5° |
| O1 | C2 | H12 | 109.5° | 109.5° |
| O1 | C3 | O2 | 122.0° | 119.9° |
| O1 | C3 | C4 | 117.8° | 120.1° |
| O2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 103.5° | 109.4° |
| C3 | C4 | C9 | 109.1° | 109.4° |
| C3 | C4 | H2 | 110.0° | 109.3° |
| C5 | C4 | C9 | 114.0° | 109.8° |
| C4 | C5 | C6 | 110.7° | 109.7° |
| C5 | C4 | H2 | 109.8° | 109.4° |
| C4 | C5 | H3 | 109.1° | 109.4° |
| C4 | C5 | H4 | 109.2° | 109.4° |
| C4 | C9 | C8 | 109.8° | 108.1° |
| C9 | C4 | H2 | 110.2° | 109.4° |
| C4 | C9 | H13 | 109.4° | 109.7° |
| C4 | C9 | H14 | 109.4° | 109.8° |
| C5 | C6 | C7 | 106.0° | 108.2° |
| C6 | C5 | H3 | 109.2° | 109.4° |
| C6 | C5 | H4 | 109.2° | 109.4° |
| C5 | C6 | H5 | 110.3° | 109.7° |
| C5 | C6 | H6 | 110.3° | 109.7° |
| C9 | C8 | C7 | 124.8° | 123.7° |
| C9 | C8 | C10 | 127.8° | 128.3° |
| C8 | C9 | H13 | 109.4° | 109.7° |
| C8 | C9 | H14 | 109.4° | 109.7° |
| C6 | C7 | C8 | 124.4° | 123.5° |
| C6 | C7 | N2 | 127.6° | 128.3° |
| C7 | C6 | H5 | 110.3° | 109.7° |
| C7 | C6 | H6 | 110.3° | 109.7° |
| C7 | C8 | C10 | 107.3° | 108.0° |
| C8 | C7 | N2 | 107.9° | 108.2° |
| C8 | C10 | N1 | 108.3° | 107.6° |
| C8 | C10 | H7 | 125.9° | 126.2° |
| C7 | N2 | N1 | 107.5° | 108.2° |
| C10 | N1 | N2 | 109.0° | 108.0° |
| C10 | N1 | H1 | 125.5° | 126.0° |
| N1 | C10 | H7 | 125.9° | 126.2° |
| N2 | N1 | H1 | 125.5° | 126.0° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.4° | 109.8° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H11 | 120.0° | 119.9° |
| C1 | C2 | O1 | H12 | 120.0° | 120.0° |
| C1 | C2 | O1 | C3 | 106.6° | 180.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.1° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 120.1° | 120.0° |
| C2 | O1 | C3 | O2 | 4.5° | 0.0° |
| C2 | O1 | C3 | C4 | 174.3° | 180.0° |
| O1 | C2 | C1 | H8 | 180.0° | 60.0° |
| O1 | C2 | C1 | H9 | 60.0° | 180.0° |
| O1 | C2 | C1 | H10 | 60.0° | 60.0° |
| O1 | C2 | H11 | H12 | 120.1° | 120.1° |
| O1 | C3 | O2 | C4 | 178.7° | 180.0° |
| O1 | C3 | C4 | C5 | 61.9° | 180.0° |
| O1 | C3 | C4 | C9 | 176.3° | 59.7° |
| O1 | C3 | C4 | H2 | 55.3° | 60.1° |
| C3 | O1 | C2 | H11 | 13.4° | 60.0° |
| C3 | O1 | C2 | H12 | 133.4° | 60.0° |
| O2 | C3 | C4 | C5 | 116.8° | 0.0° |
| O2 | C3 | C4 | C9 | 4.9° | 120.3° |
| O2 | C3 | C4 | H2 | 125.9° | 119.9° |
| C3 | C4 | C5 | C9 | 118.4° | 120.1° |
| C3 | C4 | C5 | H2 | 117.4° | 119.8° |
| C3 | C4 | C9 | H2 | 120.8° | 119.8° |
| C3 | C4 | C5 | C6 | 178.1° | 168.2° |
| C3 | C4 | C9 | C8 | 149.9° | 170.6° |
| C3 | C4 | C5 | H3 | 58.0° | 48.1° |
| C3 | C4 | C5 | H4 | 61.7° | 71.7° |
| C3 | C4 | C9 | H13 | 29.9° | 51.0° |
| C3 | C4 | C9 | H14 | 90.0° | 69.7° |
| C5 | C4 | C9 | H2 | 124.1° | 120.1° |
| C4 | C5 | C6 | H3 | 120.2° | 120.1° |
| C4 | C5 | C6 | H4 | 120.2° | 120.1° |
| C5 | C4 | C9 | C8 | 34.9° | 50.5° |
| C4 | C5 | C6 | C7 | 54.5° | 50.7° |
| C4 | C5 | H3 | H4 | 119.4° | 119.9° |
| C4 | C5 | C6 | H5 | 64.9° | 69.0° |
| C4 | C5 | C6 | H6 | 174.0° | 170.3° |
| C5 | C4 | C9 | H13 | 85.2° | 69.1° |
| C5 | C4 | C9 | H14 | 154.9° | 170.2° |
| C9 | C4 | C5 | C6 | 63.5° | 71.7° |
| C4 | C9 | C8 | H13 | 120.1° | 119.6° |
| C4 | C9 | C8 | H14 | 120.1° | 119.7° |
| C4 | C9 | C8 | C7 | 4.7° | 16.5° |
| C4 | C9 | C8 | C10 | 177.6° | 163.5° |
| C9 | C4 | C5 | H3 | 176.3° | 168.2° |
| C9 | C4 | C5 | H4 | 56.7° | 48.3° |
| C4 | C9 | H13 | H14 | 119.8° | 120.7° |
| C5 | C6 | C7 | H5 | 119.4° | 119.7° |
| C5 | C6 | C7 | H6 | 119.5° | 119.6° |
| C5 | C6 | C7 | C8 | 26.3° | 16.7° |
| C5 | C6 | C7 | N2 | 153.3° | 163.2° |
| C6 | C5 | C4 | H2 | 60.8° | 48.4° |
| C6 | C5 | H3 | H4 | 119.5° | 119.9° |
| C5 | C6 | H5 | H6 | 121.6° | 120.6° |
| C9 | C8 | C7 | C6 | 1.2° | 0.3° |
| C9 | C8 | C7 | C10 | 178.1° | 180.0° |
| C9 | C8 | C7 | N2 | 178.4° | 179.9° |
| C9 | C8 | C10 | N1 | 178.5° | 179.7° |
| C8 | C9 | C4 | H2 | 89.2° | 69.6° |
| C9 | C8 | C10 | H7 | 1.5° | 0.3° |
| C8 | C9 | H13 | H14 | 119.8° | 120.7° |
| C6 | C7 | C8 | N2 | 179.7° | 179.9° |
| C6 | C7 | C8 | C10 | 179.4° | 179.7° |
| C6 | C7 | N2 | N1 | 179.7° | 179.9° |
| C7 | C6 | C5 | H3 | 174.7° | 170.7° |
| C7 | C6 | C5 | H4 | 65.7° | 69.4° |
| C7 | C6 | H5 | H6 | 121.6° | 120.7° |
| C7 | C8 | C10 | N1 | 0.5° | 0.3° |
| C8 | C7 | N2 | N1 | 0.0° | 0.0° |
| C8 | C7 | C6 | H5 | 93.1° | 103.0° |
| C8 | C7 | C6 | H6 | 145.8° | 136.3° |
| C7 | C8 | C10 | H7 | 179.5° | 179.7° |
| C7 | C8 | C9 | H13 | 115.4° | 103.1° |
| C7 | C8 | C9 | H14 | 124.7° | 136.2° |
| C10 | C8 | C7 | N2 | 0.3° | 0.2° |
| C8 | C10 | N1 | H7 | 180.0° | 180.0° |
| C8 | C10 | N1 | N2 | 0.5° | 0.3° |
| C8 | C10 | N1 | H1 | 179.5° | 179.9° |
| C10 | C8 | C9 | H13 | 62.3° | 76.9° |
| C10 | C8 | C9 | H14 | 57.5° | 43.8° |
| C7 | N2 | N1 | C10 | 0.3° | 0.2° |
| C7 | N2 | N1 | H1 | 179.7° | 180.0° |
| N2 | C7 | C6 | H5 | 87.3° | 77.1° |
| N2 | C7 | C6 | H6 | 33.8° | 43.5° |
| C10 | N1 | N2 | H1 | 180.0° | 179.8° |
| N2 | N1 | C10 | H7 | 179.5° | 179.7° |
| H1 | N1 | C10 | H7 | 0.5° | 0.1° |
| H2 | C4 | C5 | H3 | 59.4° | 71.7° |
| H2 | C4 | C5 | H4 | 179.0° | 168.5° |
| H2 | C4 | C9 | H13 | 150.7° | 170.8° |
| H2 | C4 | C9 | H14 | 30.9° | 50.1° |
| H3 | C5 | C6 | H5 | 55.2° | 51.0° |
| H3 | C5 | C6 | H6 | 65.8° | 69.6° |
| H4 | C5 | C6 | H5 | 174.9° | 170.9° |
| H4 | C5 | C6 | H6 | 53.8° | 50.3° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 60.0° | 180.0° |
| H8 | C1 | C2 | H12 | 60.0° | 60.0° |
| H9 | C1 | C2 | H11 | 59.9° | 60.0° |
| H9 | C1 | C2 | H12 | 180.0° | 60.0° |
| H10 | C1 | C2 | H11 | 180.0° | 59.9° |
| H10 | C1 | C2 | H12 | 60.0° | 179.9° |
