X1N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9B | N7B | sing | 1.22Å | 1.45Å | |
| N7B | O8B | doub | 1.22Å | 1.46Å | |
| N7B | C3B | sing | 1.48Å | 1.34Å | |
| C3B | C2B | doub | 1.35Å | 1.40Å | |
| C3B | C4B | sing | 1.45Å | 1.39Å | |
| C2B | C1B | sing | 1.41Å | 1.38Å | |
| C4B | C5B | doub | 1.34Å | 1.39Å | |
| C5B | C6B | sing | 1.51Å | 1.39Å | |
| C6B | C1B | sing | 1.51Å | 1.39Å | |
| C1B | N7 | doub | 1.31Å | 1.32Å | |
| N7 | C2 | sing | 1.36Å | 1.33Å | |
| C2 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5A | sing | 1.47Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C5A | S4A | sing | 1.75Å | 1.68Å | Aromatic |
| C5A | C1A | doub | 1.37Å | 1.39Å | Aromatic |
| S4A | C3A | sing | 1.71Å | 1.70Å | Aromatic |
| C3A | C20 | sing | 1.51Å | 1.39Å | |
| C3A | N2A | doub | 1.29Å | 1.34Å | Aromatic |
| N2A | C1A | sing | 1.31Å | 1.36Å | Aromatic |
| C1A | C6A | sing | 1.52Å | 1.53Å | |
| C6A | C60 | sing | 1.53Å | 1.52Å | |
| C60 | C5 | sing | 1.50Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.08Å | |
| C4B | H4B | sing | 1.08Å | 1.08Å | |
| C5B | H5B | sing | 1.08Å | 1.08Å | |
| C6B | H6B1 | sing | 1.09Å | 1.10Å | |
| C6B | H6B2 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C6A | H6A1 | sing | 1.09Å | 1.10Å | |
| C6A | H6A2 | sing | 1.09Å | 1.10Å | |
| C60 | H601 | sing | 1.09Å | 1.10Å | |
| C60 | H602 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9B | N7B | O8B | 120.2° | 120.0° |
| O9B | N7B | C3B | 121.0° | 120.0° |
| O8B | N7B | C3B | 118.8° | 120.0° |
| N7B | C3B | C2B | 119.9° | 118.6° |
| N7B | C3B | C4B | 119.0° | 118.6° |
| C2B | C3B | C4B | 121.1° | 122.8° |
| C3B | C2B | C1B | 119.6° | 120.9° |
| C3B | C2B | H2B | 120.2° | 119.5° |
| C3B | C4B | C5B | 119.7° | 121.6° |
| C3B | C4B | H4B | 120.2° | 119.2° |
| C2B | C1B | C6B | 118.8° | 118.3° |
| C2B | C1B | N7 | 121.6° | 120.8° |
| C1B | C2B | H2B | 120.2° | 119.6° |
| C4B | C5B | C6B | 118.4° | 118.8° |
| C5B | C4B | H4B | 120.1° | 119.2° |
| C4B | C5B | H5B | 120.8° | 120.6° |
| C5B | C6B | C1B | 122.3° | 117.6° |
| C6B | C5B | H5B | 120.8° | 120.6° |
| C5B | C6B | H6B1 | 105.4° | 107.8° |
| C5B | C6B | H6B2 | 102.4° | 107.9° |
| C6B | C1B | N7 | 119.3° | 120.9° |
| C1B | C6B | H6B1 | 105.4° | 107.6° |
| C1B | C6B | H6B2 | 102.4° | 108.0° |
| C1B | N7 | C2 | 129.5° | 120.0° |
| N7 | C2 | N3 | 123.5° | 119.3° |
| N7 | C2 | N1 | 117.1° | 119.2° |
| N3 | C2 | N1 | 119.3° | 121.5° |
| C2 | N3 | C4 | 119.7° | 120.0° |
| C2 | N1 | C6 | 123.9° | 121.4° |
| N3 | C4 | C5A | 120.8° | 123.0° |
| N3 | C4 | C5 | 121.1° | 119.9° |
| C5A | C4 | C5 | 118.1° | 117.1° |
| C4 | C5A | S4A | 132.3° | 129.7° |
| C4 | C5A | C1A | 123.1° | 121.7° |
| C4 | C5 | C60 | 123.8° | 120.8° |
| C4 | C5 | C6 | 118.6° | 118.1° |
| S4A | C5A | C1A | 104.5° | 108.6° |
| C5A | S4A | C3A | 97.7° | 90.2° |
| C5A | C1A | N2A | 116.0° | 112.7° |
| C5A | C1A | C6A | 121.3° | 120.4° |
| S4A | C3A | C20 | 118.5° | 124.8° |
| S4A | C3A | N2A | 106.5° | 110.4° |
| C20 | C3A | N2A | 134.9° | 124.8° |
| C3A | C20 | H201 | 109.5° | 109.5° |
| C3A | C20 | H202 | 109.5° | 109.4° |
| C3A | C20 | H203 | 109.5° | 109.5° |
| C3A | N2A | C1A | 115.2° | 118.0° |
| N2A | C1A | C6A | 122.7° | 126.8° |
| C1A | C6A | C60 | 112.1° | 109.9° |
| C1A | C6A | H6A1 | 108.6° | 109.4° |
| C1A | C6A | H6A2 | 108.0° | 109.4° |
| C6A | C60 | C5 | 113.1° | 112.4° |
| C60 | C6A | H6A1 | 108.6° | 109.4° |
| C60 | C6A | H6A2 | 108.0° | 109.4° |
| C6A | C60 | H601 | 108.3° | 108.9° |
| C6A | C60 | H602 | 107.5° | 108.9° |
| C60 | C5 | C6 | 117.6° | 121.1° |
| C5 | C60 | H601 | 108.3° | 108.9° |
| C5 | C60 | H602 | 107.5° | 108.9° |
| C5 | C6 | N1 | 117.4° | 119.1° |
| C5 | C6 | H6 | 121.3° | 120.4° |
| N1 | C6 | H6 | 121.3° | 120.5° |
| H6B1 | C6B | H6B2 | 120.2° | 107.6° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H6A1 | C6A | H6A2 | 111.6° | 109.3° |
| H601 | C60 | H602 | 112.4° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9B | N7B | O8B | C3B | 178.6° | 179.7° |
| O9B | N7B | C3B | C2B | 30.1° | 0.0° |
| O9B | N7B | C3B | C4B | 152.0° | 179.7° |
| O8B | N7B | C3B | C2B | 148.5° | 179.7° |
| O8B | N7B | C3B | C4B | 29.4° | 0.6° |
| N7B | C3B | C2B | C4B | 177.8° | 179.7° |
| N7B | C3B | C2B | C1B | 179.4° | 180.0° |
| N7B | C3B | C4B | C5B | 178.8° | 179.9° |
| N7B | C3B | C2B | H2B | 0.6° | 0.0° |
| N7B | C3B | C4B | H4B | 1.2° | 0.0° |
| C3B | C2B | C1B | H2B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.9° | 0.3° |
| C3B | C2B | C1B | C6B | 3.9° | 0.0° |
| C3B | C2B | C1B | N7 | 177.3° | 180.0° |
| C2B | C3B | C4B | H4B | 179.1° | 179.7° |
| C4B | C3B | C2B | C1B | 2.8° | 0.3° |
| C3B | C4B | C5B | H4B | 180.0° | 179.9° |
| C3B | C4B | C5B | C6B | 0.3° | 0.0° |
| C4B | C3B | C2B | H2B | 177.3° | 179.7° |
| C3B | C4B | C5B | H5B | 179.7° | 180.0° |
| C2B | C1B | C6B | C5B | 3.5° | 0.3° |
| C2B | C1B | C6B | N7 | 173.5° | 180.0° |
| C2B | C1B | N7 | C2 | 52.6° | 5.3° |
| C2B | C1B | C6B | H6B1 | 116.5° | 122.1° |
| C2B | C1B | C6B | H6B2 | 117.0° | 122.0° |
| C4B | C5B | C6B | H5B | 180.0° | 179.9° |
| C4B | C5B | C6B | C1B | 1.6° | 0.3° |
| C4B | C5B | C6B | H6B1 | 118.4° | 122.1° |
| C4B | C5B | C6B | H6B2 | 115.1° | 122.0° |
| C5B | C6B | C1B | H6B1 | 120.0° | 121.9° |
| C5B | C6B | C1B | H6B2 | 113.5° | 122.3° |
| C5B | C6B | C1B | N7 | 177.0° | 179.8° |
| C6B | C5B | C4B | H4B | 179.7° | 180.0° |
| C5B | C6B | H6B1 | H6B2 | 114.7° | 116.1° |
| C6B | C1B | N7 | C2 | 134.0° | 174.6° |
| C6B | C1B | C2B | H2B | 176.1° | 180.0° |
| C1B | C6B | C5B | H5B | 178.3° | 179.8° |
| C1B | C6B | H6B1 | H6B2 | 114.7° | 116.1° |
| C1B | N7 | C2 | N3 | 21.8° | 94.9° |
| C1B | N7 | C2 | N1 | 161.3° | 85.4° |
| N7 | C1B | C2B | H2B | 2.7° | 0.0° |
| N7 | C1B | C6B | H6B1 | 57.0° | 57.9° |
| N7 | C1B | C6B | H6B2 | 69.5° | 58.0° |
| N7 | C2 | N3 | N1 | 176.8° | 179.7° |
| N7 | C2 | N3 | C4 | 178.9° | 180.0° |
| N7 | C2 | N1 | C6 | 178.7° | 179.5° |
| C2 | N3 | C4 | C5A | 179.7° | 178.8° |
| C2 | N3 | C4 | C5 | 1.4° | 1.4° |
| N3 | C2 | N1 | C6 | 1.7° | 0.2° |
| N1 | C2 | N3 | C4 | 2.0° | 0.3° |
| C2 | N1 | C6 | C5 | 0.6° | 0.4° |
| C2 | N1 | C6 | H6 | 179.5° | 179.8° |
| N3 | C4 | C5A | C5 | 178.4° | 179.8° |
| N3 | C4 | C5A | S4A | 11.1° | 12.9° |
| N3 | C4 | C5A | C1A | 166.6° | 165.6° |
| N3 | C4 | C5 | C60 | 179.6° | 177.2° |
| N3 | C4 | C5 | C6 | 0.2° | 2.0° |
| C4 | C5A | S4A | C1A | 178.0° | 178.7° |
| C4 | C5A | S4A | C3A | 179.0° | 179.4° |
| C4 | C5A | C1A | N2A | 178.7° | 178.6° |
| C4 | C5A | C1A | C6A | 1.0° | 2.5° |
| C5A | C4 | C5 | C60 | 2.0° | 2.7° |
| C5A | C4 | C5 | C6 | 178.7° | 178.2° |
| C5 | C4 | C5A | S4A | 170.5° | 166.9° |
| C5 | C4 | C5A | C1A | 11.8° | 14.6° |
| C4 | C5 | C60 | C6A | 24.9° | 34.4° |
| C4 | C5 | C60 | C6 | 179.3° | 179.1° |
| C4 | C5 | C6 | N1 | 0.2° | 1.5° |
| C4 | C5 | C60 | H601 | 95.1° | 155.1° |
| C4 | C5 | C60 | H602 | 143.4° | 86.3° |
| C4 | C5 | C6 | H6 | 179.8° | 178.7° |
| C5A | S4A | C3A | C20 | 179.5° | 179.1° |
| C5A | S4A | C3A | N2A | 1.4° | 0.9° |
| S4A | C5A | C1A | N2A | 0.5° | 2.6° |
| S4A | C5A | C1A | C6A | 179.2° | 176.3° |
| C1A | C5A | S4A | C3A | 1.0° | 2.0° |
| C5A | C1A | N2A | C3A | 0.6° | 2.0° |
| C5A | C1A | N2A | C6A | 179.6° | 178.8° |
| C5A | C1A | C6A | C60 | 22.0° | 33.7° |
| C5A | C1A | C6A | H6A1 | 142.0° | 86.5° |
| C5A | C1A | C6A | H6A2 | 96.9° | 153.7° |
| S4A | C3A | C20 | N2A | 178.8° | 179.9° |
| S4A | C3A | N2A | C1A | 1.3° | 0.4° |
| S4A | C3A | C20 | H201 | 34.8° | 0.1° |
| S4A | C3A | C20 | H202 | 85.2° | 120.0° |
| S4A | C3A | C20 | H203 | 154.8° | 120.0° |
| C20 | C3A | N2A | C1A | 179.8° | 179.5° |
| C3A | C20 | H201 | H202 | 120.0° | 119.9° |
| C3A | C20 | H201 | H203 | 120.0° | 120.0° |
| C3A | C20 | H202 | H203 | 120.0° | 120.0° |
| C3A | N2A | C1A | C6A | 179.8° | 176.8° |
| N2A | C3A | C20 | H201 | 146.3° | 180.0° |
| N2A | C3A | C20 | H202 | 93.6° | 60.0° |
| N2A | C3A | C20 | H203 | 26.4° | 60.0° |
| N2A | C1A | C6A | C60 | 158.4° | 147.6° |
| N2A | C1A | C6A | H6A1 | 38.4° | 92.2° |
| N2A | C1A | C6A | H6A2 | 82.8° | 27.5° |
| C1A | C6A | C60 | H6A1 | 120.0° | 120.2° |
| C1A | C6A | C60 | H6A2 | 118.9° | 120.1° |
| C1A | C6A | C60 | C5 | 32.2° | 47.5° |
| C1A | C6A | H6A1 | H6A2 | 118.9° | 119.8° |
| C1A | C6A | C60 | H601 | 87.8° | 168.2° |
| C1A | C6A | C60 | H602 | 150.7° | 73.2° |
| C6A | C60 | C5 | H601 | 120.0° | 120.7° |
| C6A | C60 | C5 | H602 | 118.4° | 120.8° |
| C6A | C60 | C5 | C6 | 155.8° | 146.4° |
| C60 | C6A | H6A1 | H6A2 | 118.9° | 119.8° |
| C6A | C60 | H601 | H602 | 118.5° | 118.6° |
| C60 | C5 | C6 | N1 | 179.2° | 177.7° |
| C5 | C60 | C6A | H6A1 | 152.2° | 72.7° |
| C5 | C60 | C6A | H6A2 | 86.7° | 167.6° |
| C5 | C60 | H601 | H602 | 118.5° | 118.5° |
| C60 | C5 | C6 | H6 | 0.8° | 2.1° |
| C5 | C6 | N1 | H6 | 180.0° | 179.8° |
| C6 | C5 | C60 | H601 | 84.3° | 25.7° |
| C6 | C5 | C60 | H602 | 37.3° | 92.8° |
| H4B | C4B | C5B | H5B | 0.4° | 0.1° |
| H5B | C5B | C6B | H6B1 | 61.7° | 58.0° |
| H5B | C5B | C6B | H6B2 | 64.9° | 57.9° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H6A1 | C6A | C60 | H601 | 32.2° | 48.0° |
| H6A1 | C6A | C60 | H602 | 89.4° | 166.6° |
| H6A2 | C6A | C60 | H601 | 153.4° | 71.8° |
| H6A2 | C6A | C60 | H602 | 31.8° | 46.8° |
