XU9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C | sing | 1.47Å | 1.48Å | |
| O | C | doub | 1.22Å | 1.20Å | |
| C4 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.43Å | |
| O1 | C1 | sing | 1.45Å | 1.46Å | |
| C10 | C11 | trip | 1.17Å | 1.19Å | |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C11 | C12 | sing | 1.47Å | 1.43Å | |
| C14 | C12 | sing | 1.53Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | N | 104.3° | 109.6° |
| N1 | C5 | C3 | 112.9° | 108.7° |
| N1 | C5 | H6 | 123.6° | 125.7° |
| N1 | N | C6 | 124.2° | 131.9° |
| N1 | N | C4 | 112.4° | 107.9° |
| C5 | C3 | C4 | 104.7° | 106.9° |
| C5 | C3 | C | 126.7° | 126.6° |
| C3 | C5 | H6 | 123.5° | 125.7° |
| C6 | N | C4 | 123.4° | 120.2° |
| N | C6 | C7 | 118.2° | 121.2° |
| N | C6 | H7 | 120.9° | 119.4° |
| N | C4 | C3 | 105.7° | 107.0° |
| N | C4 | C9 | 118.8° | 120.1° |
| C6 | C7 | C8 | 120.4° | 120.5° |
| C7 | C6 | H7 | 120.9° | 119.4° |
| C6 | C7 | H14 | 119.8° | 119.7° |
| C4 | C3 | C | 128.5° | 126.5° |
| C3 | C4 | C9 | 135.4° | 132.9° |
| C3 | C | O | 124.5° | 120.0° |
| C3 | C | O1 | 112.1° | 120.0° |
| O | C | O1 | 123.4° | 120.0° |
| C4 | C9 | C8 | 117.0° | 118.9° |
| C4 | C9 | C10 | 119.8° | 120.5° |
| C7 | C8 | C9 | 122.2° | 119.1° |
| C7 | C8 | H8 | 118.9° | 120.5° |
| C8 | C7 | H14 | 119.8° | 119.8° |
| C | O1 | C1 | 116.3° | 116.9° |
| C8 | C9 | C10 | 122.8° | 120.6° |
| C9 | C8 | H8 | 118.9° | 120.5° |
| C9 | C10 | C11 | 175.8° | 179.9° |
| O1 | C1 | C2 | 107.8° | 109.4° |
| O1 | C1 | H1 | 109.9° | 109.5° |
| O1 | C1 | H2 | 109.9° | 109.5° |
| C10 | C11 | C12 | 177.2° | 179.9° |
| C2 | C1 | H1 | 109.9° | 109.4° |
| C2 | C1 | H2 | 109.9° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C11 | C12 | C14 | 117.6° | 117.5° |
| C11 | C12 | C13 | 119.9° | 117.5° |
| C11 | C12 | H9 | 116.5° | 115.6° |
| C12 | C14 | C13 | 60.0° | 60.0° |
| C14 | C12 | C13 | 59.9° | 60.0° |
| C14 | C12 | H9 | 115.5° | 117.5° |
| C12 | C14 | H12 | 120.0° | 117.4° |
| C12 | C14 | H13 | 120.0° | 117.5° |
| C14 | C13 | C12 | 60.1° | 60.0° |
| C14 | C13 | H10 | 120.0° | 117.5° |
| C14 | C13 | H11 | 120.0° | 117.6° |
| C13 | C14 | H12 | 120.0° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C13 | C12 | H9 | 115.5° | 117.5° |
| C12 | C13 | H10 | 120.0° | 117.5° |
| C12 | C13 | H11 | 120.0° | 117.5° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 115.5° |
| H12 | C14 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C3 | H6 | 180.0° | 179.9° |
| C5 | N1 | N | C6 | 177.4° | 180.0° |
| C5 | N1 | N | C4 | 1.1° | 0.5° |
| N1 | C5 | C3 | C4 | 1.0° | 0.0° |
| N1 | C5 | C3 | C | 176.0° | 179.7° |
| N | N1 | C5 | C3 | 0.0° | 0.3° |
| N1 | N | C6 | C4 | 178.3° | 179.4° |
| N1 | N | C6 | C7 | 178.1° | 179.4° |
| N1 | N | C4 | C3 | 1.8° | 0.4° |
| N1 | N | C4 | C9 | 179.3° | 179.5° |
| N | N1 | C5 | H6 | 179.9° | 179.7° |
| N1 | N | C6 | H7 | 1.9° | 0.5° |
| C5 | C3 | C4 | N | 1.6° | 0.3° |
| C5 | C3 | C4 | C | 176.9° | 179.7° |
| C5 | C3 | C | O | 45.1° | 179.6° |
| C5 | C3 | C4 | C9 | 179.7° | 179.7° |
| C5 | C3 | C | O1 | 134.1° | 0.3° |
| N | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | N | C4 | C3 | 176.7° | 180.0° |
| C6 | N | C4 | C9 | 2.2° | 0.0° |
| N | C6 | C7 | C8 | 1.5° | 0.0° |
| N | C6 | C7 | H14 | 178.5° | 179.9° |
| C4 | N | C6 | C7 | 0.2° | 0.0° |
| N | C4 | C3 | C9 | 178.7° | 180.0° |
| N | C4 | C3 | C | 175.3° | 180.0° |
| N | C4 | C9 | C8 | 3.3° | 0.0° |
| N | C4 | C9 | C10 | 169.8° | 180.0° |
| C4 | N | C6 | H7 | 179.8° | 179.9° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C4 | C3 | C | O | 138.7° | 0.0° |
| C4 | C3 | C | O1 | 42.2° | 180.0° |
| C3 | C4 | C9 | C8 | 175.3° | 180.0° |
| C3 | C4 | C9 | C10 | 11.6° | 0.1° |
| C4 | C3 | C5 | H6 | 179.0° | 179.9° |
| C3 | C | O | O1 | 179.1° | 179.9° |
| C | C3 | C4 | C9 | 3.4° | 0.0° |
| C3 | C | O1 | C1 | 176.7° | 180.0° |
| C | C3 | C5 | H6 | 4.0° | 0.3° |
| O | C | O1 | C1 | 4.1° | 0.1° |
| C4 | C9 | C8 | C7 | 2.2° | 0.0° |
| C4 | C9 | C8 | C10 | 172.9° | 179.9° |
| C4 | C9 | C10 | C11 | 138.8° | 148.5° |
| C4 | C9 | C8 | H8 | 177.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 170.7° | 180.0° |
| C8 | C7 | C6 | H7 | 178.6° | 179.9° |
| C | O1 | C1 | C2 | 105.8° | 180.0° |
| C | O1 | C1 | H1 | 13.9° | 60.0° |
| C | O1 | C1 | H2 | 134.5° | 60.1° |
| C8 | C9 | C10 | C11 | 33.9° | 31.5° |
| C9 | C8 | C7 | H14 | 179.8° | 179.9° |
| C9 | C10 | C11 | C12 | 28.6° | 178.4° |
| C10 | C9 | C8 | H8 | 9.3° | 0.0° |
| O1 | C1 | C2 | H1 | 119.7° | 120.0° |
| O1 | C1 | C2 | H2 | 119.7° | 120.0° |
| O1 | C1 | H1 | H2 | 120.8° | 120.1° |
| O1 | C1 | C2 | H3 | 180.0° | 60.0° |
| O1 | C1 | C2 | H4 | 60.0° | 60.0° |
| O1 | C1 | C2 | H5 | 60.0° | 180.0° |
| C10 | C11 | C12 | C14 | 28.8° | 144.4° |
| C10 | C11 | C12 | C13 | 40.5° | 147.0° |
| C10 | C11 | C12 | H9 | 172.2° | 1.3° |
| C2 | C1 | H1 | H2 | 120.8° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C11 | C12 | C14 | C13 | 110.2° | 107.5° |
| C11 | C12 | C14 | H9 | 143.8° | 145.1° |
| C11 | C12 | C13 | H9 | 147.5° | 145.0° |
| C11 | C12 | C13 | H10 | 144.0° | 0.0° |
| C11 | C12 | C13 | H11 | 3.0° | 144.9° |
| C11 | C12 | C14 | H12 | 140.3° | 145.0° |
| C11 | C12 | C14 | H13 | 0.8° | 0.0° |
| C12 | C14 | C13 | H12 | 109.5° | 107.4° |
| C12 | C14 | C13 | H13 | 109.5° | 107.5° |
| C14 | C12 | C13 | H9 | 105.9° | 107.5° |
| C12 | C14 | C13 | H10 | 109.5° | 107.5° |
| C12 | C14 | C13 | H11 | 109.5° | 107.5° |
| C12 | C14 | H12 | H13 | 144.7° | 145.6° |
| C14 | C13 | H10 | H11 | 144.7° | 145.7° |
| C13 | C14 | H12 | H13 | 144.7° | 145.8° |
| C12 | C13 | H10 | H11 | 144.7° | 145.6° |
| H1 | C1 | C2 | H3 | 60.3° | 60.0° |
| H1 | C1 | C2 | H4 | 179.7° | 180.0° |
| H1 | C1 | C2 | H5 | 59.8° | 60.0° |
| H2 | C1 | C2 | H3 | 60.3° | 180.0° |
| H2 | C1 | C2 | H4 | 59.7° | 60.0° |
| H2 | C1 | C2 | H5 | 179.7° | 60.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H7 | C6 | C7 | H14 | 1.5° | 0.1° |
| H8 | C8 | C7 | H14 | 0.2° | 0.0° |
| H9 | C12 | C13 | H10 | 3.6° | 145.0° |
| H9 | C12 | C13 | H11 | 144.6° | 0.0° |
| H9 | C12 | C14 | H12 | 3.5° | 0.1° |
| H9 | C12 | C14 | H13 | 144.6° | 145.0° |
| H10 | C13 | C14 | H12 | 0.0° | 145.1° |
| H10 | C13 | C14 | H13 | 141.0° | 0.0° |
| H11 | C13 | C14 | H12 | 141.0° | 0.1° |
| H11 | C13 | C14 | H13 | 0.0° | 145.0° |
