46X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C7 | sing | 1.40Å | 1.33Å | |
| C7 | N | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C | sing | 1.35Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.43Å | 1.42Å | |
| C5 | C | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | N3 | trip | 1.14Å | 1.14Å | |
| C | N2 | sing | 1.38Å | 1.37Å | |
| N2 | C4 | sing | 1.48Å | 1.47Å | |
| N2 | C1 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C7 | N | 126.8° | 126.0° |
| N4 | C7 | C5 | 129.3° | 126.0° |
| C7 | N4 | H4 | 109.5° | 120.0° |
| C7 | N4 | H5 | 109.5° | 120.0° |
| N | C7 | C5 | 103.8° | 108.0° |
| C7 | N | N1 | 114.9° | 109.1° |
| C7 | C5 | C6 | 124.3° | 126.5° |
| C7 | C5 | C | 106.3° | 106.9° |
| N | N1 | C | 103.9° | 108.6° |
| N | N1 | H3 | 128.1° | 125.7° |
| N1 | C | C5 | 111.1° | 107.2° |
| N1 | C | N2 | 117.8° | 126.4° |
| C | N1 | H3 | 128.0° | 125.7° |
| C6 | C5 | C | 129.4° | 126.5° |
| C5 | C6 | N3 | 177.1° | 180.0° |
| C5 | C | N2 | 131.1° | 126.4° |
| C | N2 | C4 | 124.2° | 111.0° |
| C | N2 | C1 | 123.8° | 111.0° |
| C4 | N2 | C1 | 112.0° | 105.9° |
| N2 | C4 | C3 | 103.9° | 107.0° |
| N2 | C4 | H1 | 110.8° | 109.9° |
| N2 | C4 | H2 | 110.8° | 110.1° |
| N2 | C1 | C2 | 103.8° | 103.2° |
| N2 | C1 | H10 | 110.9° | 110.7° |
| N2 | C1 | H11 | 110.9° | 110.7° |
| C4 | C3 | C2 | 107.5° | 105.2° |
| C3 | C4 | H1 | 110.8° | 109.9° |
| C3 | C4 | H2 | 110.8° | 109.9° |
| C4 | C3 | H6 | 110.0° | 110.4° |
| C4 | C3 | H7 | 109.9° | 110.3° |
| C1 | C2 | C3 | 106.2° | 102.9° |
| C1 | C2 | H8 | 110.3° | 110.7° |
| C1 | C2 | H9 | 110.3° | 110.9° |
| C2 | C1 | H10 | 110.9° | 110.7° |
| C2 | C1 | H11 | 110.9° | 110.6° |
| C2 | C3 | H6 | 109.9° | 110.3° |
| C2 | C3 | H7 | 110.0° | 110.4° |
| C3 | C2 | H8 | 110.3° | 110.8° |
| C3 | C2 | H9 | 110.3° | 110.7° |
| H1 | C4 | H2 | 109.5° | 109.9° |
| H4 | N4 | H5 | 109.4° | 120.0° |
| H6 | C3 | H7 | 109.5° | 110.2° |
| H8 | C2 | H9 | 109.5° | 110.7° |
| H10 | C1 | H11 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C7 | N | C5 | 178.5° | 179.9° |
| N4 | C7 | N | N1 | 178.0° | 179.9° |
| N4 | C7 | C5 | C6 | 4.6° | 0.0° |
| N4 | C7 | C5 | C | 178.3° | 179.7° |
| C7 | N4 | H4 | H5 | 120.0° | 180.0° |
| C7 | N | N1 | C | 0.6° | 0.2° |
| N | C7 | C5 | C6 | 177.0° | 179.9° |
| N | C7 | C5 | C | 0.2° | 0.2° |
| C7 | N | N1 | H3 | 179.4° | 179.9° |
| N | C7 | N4 | H4 | 0.0° | 0.1° |
| N | C7 | N4 | H5 | 120.0° | 179.9° |
| C5 | C7 | N | N1 | 0.5° | 0.0° |
| C7 | C5 | C | N1 | 0.2° | 0.3° |
| C7 | C5 | C6 | C | 176.4° | 179.7° |
| C7 | C5 | C6 | N3 | 10.5° | 101.6° |
| C7 | C5 | C | N2 | 178.3° | 179.8° |
| C5 | C7 | N4 | H4 | 178.1° | 180.0° |
| C5 | C7 | N4 | H5 | 58.1° | 0.1° |
| N | N1 | C | H3 | 180.0° | 179.7° |
| N | N1 | C | C5 | 0.5° | 0.3° |
| N | N1 | C | N2 | 178.3° | 179.8° |
| N1 | C | C5 | C6 | 177.1° | 179.9° |
| N1 | C | C5 | N2 | 178.5° | 179.9° |
| N1 | C | N2 | C4 | 4.2° | 60.2° |
| N1 | C | N2 | C1 | 176.5° | 57.2° |
| C6 | C5 | C | N2 | 1.4° | 0.1° |
| C | C5 | C6 | N3 | 173.0° | 78.7° |
| C5 | C | N2 | C4 | 174.3° | 120.0° |
| C5 | C | N2 | C1 | 5.0° | 122.6° |
| C5 | C | N1 | H3 | 179.5° | 180.0° |
| C | N2 | C4 | C1 | 179.4° | 120.5° |
| C | N2 | C4 | C3 | 178.7° | 145.8° |
| C | N2 | C1 | C2 | 164.0° | 159.7° |
| C | N2 | C4 | H1 | 59.6° | 26.5° |
| C | N2 | C4 | H2 | 62.2° | 94.7° |
| N2 | C | N1 | H3 | 1.7° | 0.1° |
| C | N2 | C1 | H10 | 76.9° | 81.9° |
| C | N2 | C1 | H11 | 44.9° | 41.3° |
| N2 | C4 | C3 | H1 | 119.1° | 119.3° |
| N2 | C4 | C3 | H2 | 119.1° | 119.6° |
| C4 | N2 | C1 | C2 | 16.6° | 39.2° |
| N2 | C4 | C3 | C2 | 14.4° | 1.2° |
| N2 | C4 | H1 | H2 | 122.6° | 121.3° |
| N2 | C4 | C3 | H6 | 134.1° | 120.1° |
| N2 | C4 | C3 | H7 | 105.3° | 117.8° |
| C4 | N2 | C1 | H10 | 102.5° | 157.6° |
| C4 | N2 | C1 | H11 | 135.7° | 79.2° |
| C1 | N2 | C4 | C3 | 1.9° | 25.3° |
| N2 | C1 | C2 | H10 | 119.1° | 118.4° |
| N2 | C1 | C2 | H11 | 119.1° | 118.4° |
| N2 | C1 | C2 | C3 | 25.1° | 37.4° |
| C1 | N2 | C4 | H1 | 121.0° | 94.0° |
| C1 | N2 | C4 | H2 | 117.2° | 144.8° |
| N2 | C1 | C2 | H8 | 144.6° | 155.8° |
| N2 | C1 | C2 | H9 | 94.4° | 81.0° |
| N2 | C1 | H10 | H11 | 122.7° | 123.2° |
| C4 | C3 | C2 | C1 | 24.8° | 21.9° |
| C4 | C3 | C2 | H6 | 119.7° | 119.0° |
| C4 | C3 | C2 | H7 | 119.7° | 119.0° |
| C3 | C4 | H1 | H2 | 122.6° | 121.1° |
| C4 | C3 | H6 | H7 | 120.9° | 122.1° |
| C4 | C3 | C2 | H8 | 144.3° | 140.3° |
| C4 | C3 | C2 | H9 | 94.7° | 96.6° |
| C1 | C2 | C3 | H8 | 119.5° | 118.4° |
| C1 | C2 | C3 | H9 | 119.5° | 118.5° |
| C1 | C2 | C3 | H6 | 144.5° | 97.0° |
| C1 | C2 | C3 | H7 | 94.9° | 140.9° |
| C1 | C2 | H8 | H9 | 121.5° | 123.3° |
| C2 | C1 | H10 | H11 | 122.6° | 123.0° |
| C2 | C3 | C4 | H1 | 104.7° | 118.1° |
| C2 | C3 | C4 | H2 | 133.5° | 120.8° |
| C2 | C3 | H6 | H7 | 120.9° | 122.1° |
| C3 | C2 | H8 | H9 | 121.5° | 123.1° |
| C3 | C2 | C1 | H10 | 94.0° | 155.8° |
| C3 | C2 | C1 | H11 | 144.2° | 81.1° |
| H1 | C4 | C3 | H6 | 15.0° | 0.8° |
| H1 | C4 | C3 | H7 | 135.6° | 122.9° |
| H2 | C4 | C3 | H6 | 106.8° | 120.3° |
| H2 | C4 | C3 | H7 | 13.8° | 1.8° |
| H6 | C3 | C2 | H8 | 96.0° | 21.3° |
| H6 | C3 | C2 | H9 | 25.0° | 144.5° |
| H7 | C3 | C2 | H8 | 24.6° | 100.7° |
| H7 | C3 | C2 | H9 | 145.6° | 22.4° |
| H8 | C2 | C1 | H10 | 25.5° | 85.8° |
| H8 | C2 | C1 | H11 | 96.3° | 37.3° |
| H9 | C2 | C1 | H10 | 146.6° | 37.4° |
| H9 | C2 | C1 | H11 | 24.7° | 160.5° |
