XI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C8 | sing | 1.57Å | 1.49Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C8 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C4 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| N1 | N2 | sing | 1.41Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.42Å | 1.37Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.45Å | |
| C7 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N6 | N5 | sing | 1.28Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.41Å | 1.34Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C3 | C2 | 59.5° | 59.0° |
| C8 | C3 | C4 | 122.9° | 119.0° |
| C3 | C8 | C2 | 60.8° | 59.4° |
| C8 | C3 | H4 | 117.7° | 119.0° |
| C3 | C8 | H5 | 119.9° | 117.4° |
| C3 | C8 | H6 | 119.8° | 117.5° |
| C2 | C3 | C4 | 103.8° | 107.1° |
| C3 | C2 | C8 | 59.7° | 61.6° |
| C3 | C2 | C1 | 108.2° | 104.4° |
| C3 | C2 | H3 | 118.6° | 121.8° |
| C2 | C3 | H4 | 117.3° | 121.1° |
| C3 | C4 | N1 | 139.1° | 141.0° |
| C3 | C4 | C5 | 113.0° | 110.6° |
| C4 | C3 | H4 | 117.9° | 117.6° |
| C8 | C2 | C1 | 118.6° | 118.5° |
| C8 | C2 | H3 | 119.0° | 119.6° |
| C2 | C8 | H5 | 119.8° | 117.7° |
| C2 | C8 | H6 | 119.9° | 117.8° |
| C2 | C1 | C5 | 103.3° | 106.7° |
| C2 | C1 | H1 | 111.0° | 110.0° |
| C2 | C1 | H2 | 111.0° | 110.0° |
| C1 | C2 | H3 | 118.2° | 117.6° |
| N1 | C4 | C5 | 107.9° | 108.4° |
| C4 | N1 | N2 | 108.8° | 107.4° |
| C4 | N1 | H7 | 125.6° | 125.8° |
| C4 | C5 | C1 | 111.0° | 111.2° |
| C4 | C5 | C6 | 107.9° | 107.8° |
| N1 | N2 | C6 | 107.4° | 108.5° |
| N2 | N1 | H7 | 125.6° | 126.8° |
| C1 | C5 | C6 | 141.0° | 141.1° |
| C5 | C1 | H1 | 111.0° | 110.0° |
| C5 | C1 | H2 | 111.0° | 110.0° |
| C5 | C6 | N2 | 108.0° | 107.9° |
| C5 | C6 | C7 | 130.7° | 126.1° |
| N2 | C6 | C7 | 121.2° | 126.0° |
| C6 | C7 | N6 | 125.4° | 126.4° |
| C6 | C7 | N3 | 125.7° | 126.5° |
| N6 | C7 | N3 | 108.8° | 107.1° |
| C7 | N6 | N5 | 105.7° | 110.5° |
| C7 | N3 | N4 | 107.9° | 105.2° |
| C7 | N3 | H8 | 126.1° | 127.4° |
| N6 | N5 | N4 | 110.5° | 110.4° |
| N3 | N4 | N5 | 107.1° | 106.9° |
| N4 | N3 | H8 | 126.0° | 127.4° |
| H1 | C1 | H2 | 109.4° | 110.0° |
| H5 | C8 | H6 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C3 | C2 | C4 | 120.3° | 114.0° |
| C8 | C3 | C2 | H4 | 107.6° | 107.3° |
| C8 | C3 | C4 | H4 | 165.9° | 156.1° |
| C3 | C8 | C2 | H5 | 109.7° | 107.1° |
| C3 | C8 | C2 | H6 | 109.7° | 107.1° |
| C8 | C3 | C2 | C1 | 113.0° | 114.9° |
| C8 | C3 | C4 | N1 | 122.9° | 115.2° |
| C8 | C3 | C4 | C5 | 58.0° | 64.5° |
| C8 | C3 | C2 | H3 | 108.7° | 109.0° |
| C3 | C8 | H5 | H6 | 144.3° | 145.5° |
| C2 | C3 | C4 | H4 | 131.7° | 140.4° |
| C3 | C2 | C1 | H3 | 138.4° | 138.4° |
| C2 | C3 | C4 | N1 | 174.7° | 178.7° |
| C2 | C3 | C4 | C5 | 4.4° | 0.9° |
| C3 | C2 | C1 | C5 | 7.5° | 0.6° |
| C3 | C2 | C1 | H1 | 111.6° | 119.9° |
| C3 | C2 | C1 | H2 | 126.5° | 118.7° |
| C4 | C3 | C2 | C1 | 7.3° | 0.9° |
| C3 | C4 | N1 | C5 | 179.2° | 179.7° |
| C3 | C4 | N1 | N2 | 179.6° | 179.2° |
| C3 | C4 | C5 | C1 | 0.4° | 0.6° |
| C3 | C4 | C5 | C6 | 179.9° | 179.6° |
| C4 | C3 | C2 | H3 | 131.0° | 137.1° |
| C4 | C3 | C8 | H5 | 22.6° | 159.0° |
| C4 | C3 | C8 | H6 | 163.2° | 14.2° |
| C3 | C4 | N1 | H7 | 0.4° | 0.1° |
| C8 | C2 | C1 | H3 | 156.8° | 156.3° |
| C8 | C2 | C1 | C5 | 72.2° | 64.7° |
| C8 | C2 | C1 | H1 | 46.8° | 54.7° |
| C8 | C2 | C1 | H2 | 168.8° | 176.0° |
| C2 | C8 | H5 | H6 | 144.3° | 146.6° |
| C2 | C1 | C5 | C4 | 4.9° | 0.0° |
| C2 | C1 | C5 | H1 | 119.0° | 119.3° |
| C2 | C1 | C5 | H2 | 119.0° | 119.3° |
| C2 | C1 | C5 | C6 | 175.4° | 179.6° |
| C2 | C1 | H1 | H2 | 122.9° | 121.3° |
| C1 | C2 | C3 | H4 | 139.4° | 137.8° |
| C1 | C2 | C8 | H5 | 14.3° | 161.3° |
| C1 | C2 | C8 | H6 | 154.9° | 15.4° |
| C4 | N1 | N2 | H7 | 180.0° | 179.2° |
| N1 | C4 | C5 | C1 | 179.8° | 179.2° |
| N1 | C4 | C5 | C6 | 0.5° | 0.6° |
| C4 | N1 | N2 | C6 | 0.2° | 1.3° |
| N1 | C4 | C3 | H4 | 43.0° | 40.9° |
| C5 | C4 | N1 | N2 | 0.4° | 1.1° |
| C4 | C5 | C1 | C6 | 179.7° | 179.7° |
| C4 | C5 | C6 | N2 | 0.3° | 0.3° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C4 | C5 | C1 | H1 | 114.1° | 119.3° |
| C4 | C5 | C1 | H2 | 123.9° | 119.3° |
| C5 | C4 | C3 | H4 | 136.2° | 139.5° |
| C5 | C4 | N1 | H7 | 179.6° | 179.6° |
| N1 | N2 | C6 | C5 | 0.1° | 1.0° |
| N1 | N2 | C6 | C7 | 179.9° | 179.1° |
| C1 | C5 | C6 | N2 | 180.0° | 179.9° |
| C1 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C1 | H1 | H2 | 122.8° | 121.4° |
| C5 | C1 | C2 | H3 | 131.0° | 139.0° |
| C5 | C6 | N2 | C7 | 179.8° | 179.9° |
| C5 | C6 | C7 | N6 | 0.2° | 0.0° |
| C5 | C6 | C7 | N3 | 179.8° | 179.7° |
| C6 | C5 | C1 | H1 | 65.5° | 60.3° |
| C6 | C5 | C1 | H2 | 56.4° | 61.1° |
| N2 | C6 | C7 | N6 | 179.5° | 180.0° |
| N2 | C6 | C7 | N3 | 0.1° | 0.4° |
| C6 | N2 | N1 | H7 | 179.8° | 179.4° |
| C6 | C7 | N6 | N3 | 179.7° | 179.7° |
| C6 | C7 | N6 | N5 | 179.8° | 179.9° |
| C6 | C7 | N3 | N4 | 179.8° | 180.0° |
| C6 | C7 | N3 | H8 | 0.2° | 0.1° |
| N6 | C7 | N3 | N4 | 0.1° | 0.3° |
| C7 | N6 | N5 | N4 | 0.1° | 0.4° |
| N6 | C7 | N3 | H8 | 179.9° | 179.8° |
| N3 | C7 | N6 | N5 | 0.1° | 0.4° |
| C7 | N3 | N4 | H8 | 180.0° | 179.9° |
| C7 | N3 | N4 | N5 | 0.0° | 0.0° |
| N6 | N5 | N4 | N3 | 0.1° | 0.2° |
| N5 | N4 | N3 | H8 | 180.0° | 179.9° |
| H1 | C1 | C2 | H3 | 110.0° | 101.7° |
| H2 | C1 | C2 | H3 | 12.0° | 19.7° |
| H3 | C2 | C3 | H4 | 1.1° | 1.6° |
| H3 | C2 | C8 | H5 | 142.3° | 5.4° |
| H3 | C2 | C8 | H6 | 1.7° | 140.4° |
| H4 | C3 | C8 | H5 | 143.3° | 3.3° |
| H4 | C3 | C8 | H6 | 2.7° | 141.5° |
