U3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N1 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C | C1 | sing | 1.51Å | 1.49Å | |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.35Å | |
| N | C5 | sing | 1.39Å | 1.39Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C10 | C9 | 107.7° | 104.8° |
| C10 | N1 | C7 | 104.6° | 108.6° |
| C10 | N1 | H1 | 110.7° | 110.9° |
| N1 | C10 | H7 | 109.9° | 110.3° |
| N1 | C10 | H8 | 109.9° | 110.4° |
| C10 | C9 | C8 | 103.7° | 101.7° |
| C9 | C10 | H7 | 109.9° | 110.4° |
| C9 | C10 | H8 | 109.9° | 110.4° |
| C10 | C9 | H15 | 110.9° | 111.0° |
| C10 | C9 | H16 | 110.9° | 111.0° |
| N1 | C7 | C8 | 111.8° | 107.2° |
| N1 | C7 | C6 | 122.8° | 109.9° |
| C7 | N1 | H1 | 110.7° | 111.1° |
| N1 | C7 | H4 | 100.1° | 109.9° |
| C9 | C8 | C7 | 101.9° | 103.0° |
| C9 | C8 | H5 | 111.3° | 110.7° |
| C9 | C8 | H6 | 111.3° | 110.8° |
| C8 | C9 | H15 | 110.9° | 111.0° |
| C8 | C9 | H16 | 110.9° | 111.0° |
| C8 | C7 | C6 | 116.6° | 109.9° |
| C8 | C7 | H4 | 99.7° | 109.8° |
| C7 | C8 | H5 | 111.3° | 110.7° |
| C7 | C8 | H6 | 111.3° | 110.7° |
| C7 | C6 | N | 112.5° | 120.0° |
| C7 | C6 | O | 120.6° | 120.0° |
| C6 | C7 | H4 | 99.9° | 110.1° |
| C | C1 | N2 | 116.5° | 119.6° |
| C | C1 | C2 | 121.8° | 119.6° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | N2 | C5 | 118.3° | 121.6° |
| N2 | C1 | C2 | 121.7° | 120.8° |
| N2 | C5 | N | 111.4° | 119.7° |
| N2 | C5 | C4 | 123.7° | 120.6° |
| C6 | N | C5 | 129.3° | 120.0° |
| N | C6 | O | 126.8° | 120.0° |
| C6 | N | H9 | 115.3° | 120.0° |
| N | C5 | C4 | 123.8° | 119.7° |
| C5 | N | H9 | 115.4° | 120.0° |
| C1 | C2 | C3 | 119.1° | 119.3° |
| C1 | C2 | H13 | 120.4° | 120.3° |
| C5 | C4 | C3 | 117.5° | 119.1° |
| C5 | C4 | H3 | 121.2° | 120.5° |
| C2 | C3 | C4 | 119.6° | 118.5° |
| C3 | C2 | H13 | 120.5° | 120.4° |
| C2 | C3 | H14 | 120.2° | 120.7° |
| C3 | C4 | H3 | 121.3° | 120.4° |
| C4 | C3 | H14 | 120.2° | 120.8° |
| H5 | C8 | H6 | 109.5° | 110.6° |
| H7 | C10 | H8 | 109.5° | 110.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.4° |
| H11 | C | H12 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | C9 | H7 | 119.7° | 118.8° |
| N1 | C10 | C9 | H8 | 119.7° | 118.9° |
| C10 | N1 | C7 | H1 | 119.2° | 122.2° |
| N1 | C10 | C9 | C8 | 30.4° | 37.0° |
| C10 | N1 | C7 | C8 | 4.1° | 1.0° |
| C10 | N1 | C7 | C6 | 142.3° | 118.4° |
| C10 | N1 | C7 | H4 | 108.9° | 120.3° |
| N1 | C10 | H7 | H8 | 120.8° | 122.3° |
| N1 | C10 | C9 | H15 | 88.7° | 81.0° |
| N1 | C10 | C9 | H16 | 149.5° | 155.1° |
| C9 | C10 | N1 | C7 | 16.2° | 24.1° |
| C10 | C9 | C8 | H15 | 119.1° | 118.1° |
| C10 | C9 | C8 | H16 | 119.1° | 118.1° |
| C10 | C9 | C8 | C7 | 30.7° | 35.6° |
| C9 | C10 | N1 | H1 | 135.5° | 98.2° |
| C10 | C9 | C8 | H5 | 149.5° | 154.1° |
| C10 | C9 | C8 | H6 | 88.1° | 82.8° |
| C9 | C10 | H7 | H8 | 120.8° | 122.3° |
| C10 | C9 | H15 | H16 | 122.7° | 123.9° |
| N1 | C7 | C8 | C9 | 22.6° | 22.3° |
| N1 | C7 | C8 | C6 | 148.6° | 119.4° |
| N1 | C7 | C8 | H4 | 105.1° | 119.4° |
| N1 | C7 | C6 | H4 | 108.9° | 121.2° |
| N1 | C7 | C6 | N | 50.4° | 161.4° |
| N1 | C7 | C6 | O | 126.4° | 18.5° |
| N1 | C7 | C8 | H5 | 141.4° | 140.7° |
| N1 | C7 | C8 | H6 | 96.2° | 96.3° |
| C7 | N1 | C10 | H7 | 135.9° | 94.7° |
| C7 | N1 | C10 | H8 | 103.5° | 142.9° |
| C9 | C8 | C7 | H5 | 118.8° | 118.4° |
| C9 | C8 | C7 | H6 | 118.8° | 118.6° |
| C9 | C8 | C7 | C6 | 126.0° | 141.7° |
| C9 | C8 | C7 | H4 | 127.7° | 97.1° |
| C9 | C8 | H5 | H6 | 123.5° | 123.3° |
| C8 | C9 | C10 | H7 | 150.1° | 81.7° |
| C8 | C9 | C10 | H8 | 89.3° | 155.9° |
| C8 | C9 | H15 | H16 | 122.7° | 123.8° |
| C8 | C7 | C6 | H4 | 106.2° | 121.1° |
| C8 | C7 | C6 | N | 164.7° | 80.8° |
| C8 | C7 | C6 | O | 18.4° | 99.3° |
| C8 | C7 | N1 | H1 | 115.1° | 121.2° |
| C7 | C8 | H5 | H6 | 123.5° | 123.1° |
| C7 | C8 | C9 | H15 | 88.4° | 82.5° |
| C7 | C8 | C9 | H16 | 149.8° | 153.8° |
| C7 | C6 | N | O | 176.6° | 179.9° |
| C7 | C6 | N | C5 | 173.9° | 175.0° |
| C6 | C7 | N1 | H1 | 98.5° | 119.4° |
| C6 | C7 | C8 | H5 | 7.2° | 99.9° |
| C6 | C7 | C8 | H6 | 115.2° | 23.1° |
| C7 | C6 | N | H9 | 6.1° | 5.1° |
| C | C1 | N2 | C2 | 179.2° | 179.5° |
| C | C1 | N2 | C5 | 179.8° | 179.8° |
| C | C1 | C2 | C3 | 178.3° | 180.0° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C | C1 | C2 | H13 | 1.7° | 0.0° |
| C1 | N2 | C5 | N | 165.7° | 180.0° |
| C1 | N2 | C5 | C4 | 2.8° | 0.0° |
| N2 | C1 | C2 | C3 | 0.9° | 0.5° |
| N2 | C1 | C | H10 | 0.0° | 89.6° |
| N2 | C1 | C | H11 | 120.0° | 30.5° |
| N2 | C1 | C | H12 | 120.0° | 150.5° |
| N2 | C1 | C2 | H13 | 179.2° | 179.5° |
| N2 | C5 | N | C6 | 179.3° | 5.0° |
| N2 | C5 | N | C4 | 168.5° | 179.9° |
| C5 | N2 | C1 | C2 | 0.6° | 0.2° |
| N2 | C5 | C4 | C3 | 3.5° | 0.0° |
| N2 | C5 | C4 | H3 | 176.5° | 179.7° |
| N2 | C5 | N | H9 | 0.7° | 174.9° |
| C6 | N | C5 | H9 | 180.0° | 180.0° |
| C6 | N | C5 | C4 | 12.2° | 174.9° |
| N | C6 | C7 | H4 | 58.5° | 40.3° |
| C5 | N | C6 | O | 2.7° | 5.1° |
| N | C5 | C4 | C3 | 163.6° | 179.9° |
| N | C5 | C4 | H3 | 16.4° | 0.2° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C | H10 | 179.2° | 90.0° |
| C2 | C1 | C | H11 | 60.8° | 150.0° |
| C2 | C1 | C | H12 | 59.2° | 29.9° |
| C1 | C2 | C3 | H14 | 179.9° | 179.5° |
| O | C6 | C7 | H4 | 124.7° | 139.6° |
| O | C6 | N | H9 | 177.3° | 174.9° |
| C5 | C4 | C3 | C2 | 1.9° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | N | H9 | 167.8° | 5.1° |
| C5 | C4 | C3 | H14 | 178.1° | 179.8° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 178.1° | 180.0° |
| C4 | C3 | C2 | H13 | 179.9° | 179.5° |
| H1 | N1 | C7 | H4 | 10.3° | 1.9° |
| H1 | N1 | C10 | H7 | 104.8° | 143.0° |
| H1 | N1 | C10 | H8 | 15.7° | 20.6° |
| H3 | C4 | C3 | H14 | 1.9° | 0.1° |
| H4 | C7 | C8 | H5 | 113.6° | 21.3° |
| H4 | C7 | C8 | H6 | 8.9° | 144.3° |
| H5 | C8 | C9 | H15 | 30.4° | 35.9° |
| H5 | C8 | C9 | H16 | 91.4° | 87.8° |
| H6 | C8 | C9 | H15 | 152.8° | 159.1° |
| H6 | C8 | C9 | H16 | 31.0° | 35.3° |
| H7 | C10 | C9 | H15 | 31.0° | 160.2° |
| H7 | C10 | C9 | H16 | 90.8° | 36.4° |
| H8 | C10 | C9 | H15 | 151.6° | 37.8° |
| H8 | C10 | C9 | H16 | 29.8° | 86.0° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
| H13 | C2 | C3 | H14 | 0.1° | 0.5° |
