A1AX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.14Å | |
| C1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.37Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 179.8° | 180.0° |
| C1 | C2 | C3 | 120.4° | 120.9° |
| C1 | C2 | C6 | 119.9° | 120.9° |
| C3 | C2 | C6 | 119.5° | 118.2° |
| C2 | C3 | C4 | 118.0° | 119.2° |
| C2 | C3 | H3 | 121.0° | 120.4° |
| C2 | C6 | C5 | 118.8° | 118.9° |
| C2 | C6 | H6 | 120.6° | 120.6° |
| C3 | C4 | N2 | 123.5° | 121.0° |
| C4 | C3 | H3 | 121.0° | 120.4° |
| C3 | C4 | H4 | 118.2° | 119.5° |
| C4 | N2 | C5 | 118.0° | 121.9° |
| N2 | C4 | H4 | 118.3° | 119.5° |
| N2 | C5 | C6 | 122.2° | 120.7° |
| N2 | C5 | N3 | 116.3° | 119.6° |
| C6 | C5 | N3 | 121.4° | 119.6° |
| C5 | C6 | H6 | 120.6° | 120.5° |
| C5 | N3 | C7 | 122.9° | 111.0° |
| C5 | N3 | C11 | 121.8° | 111.0° |
| C7 | N3 | C11 | 115.3° | 111.2° |
| N3 | C7 | C8 | 110.7° | 109.5° |
| N3 | C7 | H72 | 109.2° | 109.5° |
| N3 | C7 | H73 | 109.1° | 109.5° |
| N3 | C11 | C10 | 111.0° | 109.5° |
| N3 | C11 | H112 | 109.1° | 109.4° |
| N3 | C11 | H113 | 109.1° | 109.4° |
| C7 | C8 | C9 | 111.7° | 109.3° |
| C8 | C7 | H72 | 109.2° | 109.4° |
| C8 | C7 | H73 | 109.2° | 109.4° |
| C7 | C8 | H83 | 108.9° | 109.5° |
| C7 | C8 | H82 | 108.9° | 109.5° |
| C8 | C9 | C10 | 111.1° | 109.2° |
| C9 | C8 | H83 | 108.9° | 109.5° |
| C9 | C8 | H82 | 108.9° | 109.5° |
| C8 | C9 | H93 | 109.1° | 109.5° |
| C8 | C9 | H92 | 109.1° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.3° |
| C9 | C10 | H103 | 108.8° | 109.5° |
| C9 | C10 | H102 | 108.8° | 109.6° |
| C10 | C9 | H93 | 109.1° | 109.5° |
| C10 | C9 | H92 | 109.1° | 109.5° |
| C11 | C10 | H103 | 108.8° | 109.5° |
| C11 | C10 | H102 | 108.8° | 109.5° |
| C10 | C11 | H112 | 109.1° | 109.5° |
| C10 | C11 | H113 | 109.1° | 109.5° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| H83 | C8 | H82 | 109.5° | 109.5° |
| H93 | C9 | H92 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 100.8° | 75.9° |
| N1 | C1 | C2 | C6 | 74.4° | 103.9° |
| C1 | C2 | C3 | C6 | 175.1° | 179.8° |
| C1 | C2 | C3 | C4 | 177.0° | 179.9° |
| C1 | C2 | C6 | C5 | 176.9° | 180.0° |
| C1 | C2 | C3 | H3 | 3.0° | 0.0° |
| C1 | C2 | C6 | H6 | 3.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N2 | 1.3° | 0.1° |
| C3 | C2 | C6 | C5 | 1.8° | 0.2° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| C3 | C2 | C6 | H6 | 178.2° | 179.8° |
| C6 | C2 | C3 | C4 | 1.9° | 0.1° |
| C2 | C6 | C5 | N2 | 1.0° | 0.1° |
| C2 | C6 | C5 | H6 | 180.0° | 179.9° |
| C2 | C6 | C5 | N3 | 179.5° | 180.0° |
| C6 | C2 | C3 | H3 | 178.1° | 179.8° |
| C3 | C4 | N2 | H4 | 180.0° | 179.9° |
| C3 | C4 | N2 | C5 | 0.5° | 0.4° |
| C4 | N2 | C5 | C6 | 0.4° | 0.3° |
| C4 | N2 | C5 | N3 | 179.9° | 179.7° |
| N2 | C4 | C3 | H3 | 178.7° | 180.0° |
| N2 | C5 | C6 | N3 | 179.5° | 179.9° |
| N2 | C5 | N3 | C7 | 37.8° | 0.1° |
| N2 | C5 | N3 | C11 | 141.7° | 124.2° |
| C5 | N2 | C4 | H4 | 179.5° | 179.7° |
| N2 | C5 | C6 | H6 | 179.0° | 180.0° |
| C6 | C5 | N3 | C7 | 141.7° | 180.0° |
| C6 | C5 | N3 | C11 | 38.8° | 55.7° |
| C5 | N3 | C7 | C11 | 179.5° | 124.2° |
| C5 | N3 | C7 | C8 | 135.5° | 174.1° |
| C5 | N3 | C11 | C10 | 166.5° | 174.1° |
| C5 | N3 | C11 | H112 | 73.2° | 65.8° |
| C5 | N3 | C11 | H113 | 46.3° | 54.1° |
| N3 | C5 | C6 | H6 | 0.5° | 0.1° |
| C5 | N3 | C7 | H72 | 104.3° | 54.1° |
| C5 | N3 | C7 | H73 | 15.3° | 65.9° |
| N3 | C7 | C8 | H72 | 120.2° | 120.1° |
| N3 | C7 | C8 | H73 | 120.2° | 120.0° |
| N3 | C7 | C8 | C9 | 60.1° | 59.1° |
| C7 | N3 | C11 | C10 | 14.0° | 61.7° |
| C7 | N3 | C11 | H112 | 106.3° | 58.3° |
| C7 | N3 | C11 | H113 | 134.2° | 178.2° |
| N3 | C7 | H72 | H73 | 119.4° | 120.0° |
| N3 | C7 | C8 | H83 | 179.5° | 179.1° |
| N3 | C7 | C8 | H82 | 60.2° | 60.8° |
| C11 | N3 | C7 | C8 | 44.0° | 61.7° |
| N3 | C11 | C10 | C9 | 59.1° | 59.2° |
| N3 | C11 | C10 | H112 | 120.3° | 120.0° |
| N3 | C11 | C10 | H113 | 120.2° | 120.0° |
| N3 | C11 | C10 | H103 | 61.2° | 60.8° |
| N3 | C11 | C10 | H102 | 179.5° | 179.2° |
| N3 | C11 | H112 | H113 | 119.3° | 119.9° |
| C11 | N3 | C7 | H72 | 76.2° | 178.3° |
| C11 | N3 | C7 | H73 | 164.2° | 58.3° |
| C7 | C8 | C9 | H83 | 120.3° | 120.0° |
| C7 | C8 | C9 | H82 | 120.3° | 119.9° |
| C7 | C8 | C9 | C10 | 15.6° | 57.6° |
| C8 | C7 | H72 | H73 | 119.5° | 119.9° |
| C7 | C8 | H83 | H82 | 118.9° | 120.0° |
| C7 | C8 | C9 | H93 | 104.6° | 177.5° |
| C7 | C8 | C9 | H92 | 135.8° | 62.3° |
| C8 | C9 | C10 | H93 | 120.3° | 119.9° |
| C8 | C9 | C10 | H92 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 42.0° | 57.7° |
| C8 | C9 | C10 | H103 | 78.3° | 62.3° |
| C8 | C9 | C10 | H102 | 162.4° | 177.6° |
| C9 | C8 | C7 | H72 | 60.0° | 179.2° |
| C9 | C8 | C7 | H73 | 179.7° | 60.9° |
| C9 | C8 | H83 | H82 | 119.0° | 120.1° |
| C8 | C9 | H93 | H92 | 119.3° | 120.2° |
| C9 | C10 | C11 | H103 | 120.4° | 120.0° |
| C9 | C10 | C11 | H102 | 120.4° | 120.0° |
| C9 | C10 | H103 | H102 | 118.9° | 120.2° |
| C9 | C10 | C11 | H112 | 61.1° | 60.8° |
| C9 | C10 | C11 | H113 | 179.4° | 179.2° |
| C10 | C9 | C8 | H83 | 135.9° | 177.6° |
| C10 | C9 | C8 | H82 | 104.7° | 62.3° |
| C10 | C9 | H93 | H92 | 119.2° | 120.1° |
| C11 | C10 | H103 | H102 | 118.9° | 120.0° |
| C10 | C11 | H112 | H113 | 119.3° | 120.0° |
| C11 | C10 | C9 | H93 | 162.3° | 177.6° |
| C11 | C10 | C9 | H92 | 78.2° | 62.3° |
| H103 | C10 | C11 | H112 | 178.5° | 179.2° |
| H103 | C10 | C11 | H113 | 59.0° | 59.2° |
| H103 | C10 | C9 | H93 | 41.9° | 57.6° |
| H103 | C10 | C9 | H92 | 161.4° | 177.8° |
| H102 | C10 | C11 | H112 | 59.2° | 59.2° |
| H102 | C10 | C11 | H113 | 60.3° | 60.9° |
| H102 | C10 | C9 | H93 | 77.4° | 62.5° |
| H102 | C10 | C9 | H92 | 42.1° | 57.7° |
| H3 | C3 | C4 | H4 | 1.3° | 0.1° |
| H72 | C7 | C8 | H83 | 60.3° | 60.8° |
| H72 | C7 | C8 | H82 | 179.6° | 59.3° |
| H73 | C7 | C8 | H83 | 59.4° | 59.1° |
| H73 | C7 | C8 | H82 | 60.0° | 179.2° |
| H83 | C8 | C9 | H93 | 15.7° | 62.5° |
| H83 | C8 | C9 | H92 | 103.8° | 57.7° |
| H82 | C8 | C9 | H93 | 135.0° | 57.6° |
| H82 | C8 | C9 | H92 | 15.5° | 177.8° |
