A1H95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.39Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.0° | 109.4° |
| C1 | C2 | N2 | 109.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C2 | C3 | N1 | 110.2° | 109.3° |
| C3 | C2 | N2 | 108.6° | 109.4° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C3 | N1 | C4 | 113.4° | 110.9° |
| C3 | N1 | C6 | 123.4° | 111.0° |
| N1 | C3 | H5 | 109.3° | 109.5° |
| N1 | C3 | H6 | 109.3° | 109.5° |
| N1 | C4 | C5 | 110.1° | 109.4° |
| C4 | N1 | C6 | 123.2° | 111.0° |
| N1 | C4 | H7 | 109.3° | 109.5° |
| N1 | C4 | H8 | 109.3° | 109.5° |
| C4 | C5 | N2 | 110.7° | 109.3° |
| C5 | C4 | H7 | 109.3° | 109.5° |
| C5 | C4 | H8 | 109.3° | 109.4° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.1° | 109.5° |
| C5 | N2 | C2 | 112.8° | 110.9° |
| N2 | C5 | H9 | 109.2° | 109.5° |
| N2 | C5 | H10 | 109.2° | 109.5° |
| C5 | N2 | H18 | 108.6° | 111.0° |
| N1 | C6 | C7 | 121.7° | 119.6° |
| N1 | C6 | N3 | 116.5° | 119.7° |
| C6 | C7 | C8 | 118.3° | 119.1° |
| C7 | C6 | N3 | 121.7° | 120.6° |
| C6 | C7 | H12 | 120.9° | 120.5° |
| C7 | C8 | C9 | 119.7° | 118.5° |
| C8 | C7 | H12 | 120.8° | 120.4° |
| C7 | C8 | H13 | 120.2° | 120.8° |
| C8 | C9 | C10 | 119.1° | 119.3° |
| C9 | C8 | H13 | 120.2° | 120.8° |
| C8 | C9 | H14 | 120.4° | 120.3° |
| C9 | C10 | C11 | 121.7° | 119.6° |
| C9 | C10 | N3 | 121.7° | 120.8° |
| C10 | C9 | H14 | 120.4° | 120.3° |
| C11 | C10 | N3 | 116.6° | 119.6° |
| C10 | C11 | H15 | 109.5° | 109.4° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H16 | 109.4° | 109.5° |
| C10 | N3 | C6 | 119.5° | 121.6° |
| N2 | C2 | H4 | 109.6° | 109.5° |
| C2 | N2 | H18 | 108.6° | 111.0° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.4° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C11 | H16 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 120.9° | 119.9° |
| C1 | C2 | C3 | H4 | 119.9° | 120.1° |
| C1 | C2 | C3 | N1 | 176.7° | 178.3° |
| C1 | C2 | N2 | C5 | 178.9° | 179.3° |
| C1 | C2 | N2 | H4 | 119.7° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 56.6° | 61.7° |
| C1 | C2 | C3 | H6 | 63.2° | 58.4° |
| C1 | C2 | N2 | H18 | 58.4° | 55.4° |
| C2 | C3 | N1 | H5 | 120.1° | 120.0° |
| C2 | C3 | N1 | H6 | 120.1° | 120.0° |
| C2 | C3 | N1 | C4 | 57.0° | 59.3° |
| C3 | C2 | N2 | C5 | 57.3° | 59.4° |
| C2 | C3 | N1 | C6 | 122.7° | 176.8° |
| C3 | C2 | N2 | H4 | 118.7° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 119.7° | 120.1° |
| C3 | C2 | N2 | H18 | 63.2° | 64.5° |
| C3 | N1 | C4 | C6 | 179.7° | 123.8° |
| C3 | N1 | C4 | C5 | 55.5° | 59.3° |
| C3 | N1 | C6 | C7 | 177.9° | 179.8° |
| N1 | C3 | C2 | N2 | 55.8° | 58.5° |
| C3 | N1 | C6 | N3 | 2.4° | 0.1° |
| C3 | N1 | C4 | H7 | 64.6° | 60.6° |
| C3 | N1 | C4 | H8 | 175.7° | 179.3° |
| N1 | C3 | C2 | H4 | 63.4° | 61.6° |
| N1 | C3 | H5 | H6 | 119.6° | 120.0° |
| N1 | C4 | C5 | H7 | 120.1° | 120.0° |
| N1 | C4 | C5 | H8 | 120.1° | 120.0° |
| N1 | C4 | C5 | N2 | 53.9° | 58.4° |
| C4 | N1 | C6 | C7 | 2.4° | 56.0° |
| C4 | N1 | C6 | N3 | 177.3° | 123.9° |
| N1 | C4 | H7 | H8 | 119.7° | 120.1° |
| N1 | C4 | C5 | H9 | 174.1° | 178.4° |
| N1 | C4 | C5 | H10 | 66.3° | 61.5° |
| C4 | N1 | C3 | H5 | 63.1° | 179.3° |
| C4 | N1 | C3 | H6 | 177.2° | 60.6° |
| C4 | C5 | N2 | H9 | 120.2° | 120.0° |
| C4 | C5 | N2 | H10 | 120.2° | 119.9° |
| C5 | C4 | N1 | C6 | 124.2° | 176.8° |
| C4 | C5 | N2 | C2 | 57.0° | 59.3° |
| C5 | C4 | H7 | H8 | 119.7° | 120.0° |
| C4 | C5 | H9 | H10 | 119.4° | 120.1° |
| C4 | C5 | N2 | H18 | 63.5° | 64.6° |
| C5 | N2 | C2 | H18 | 120.5° | 123.9° |
| N2 | C5 | C4 | H7 | 66.2° | 61.6° |
| N2 | C5 | C4 | H8 | 174.1° | 178.4° |
| N2 | C5 | H9 | H10 | 119.5° | 120.1° |
| C5 | N2 | C2 | H4 | 61.4° | 60.6° |
| N1 | C6 | C7 | N3 | 179.7° | 180.0° |
| N1 | C6 | C7 | C8 | 179.9° | 180.0° |
| N1 | C6 | N3 | C10 | 180.0° | 180.0° |
| C6 | N1 | C4 | H7 | 115.7° | 63.2° |
| C6 | N1 | C4 | H8 | 4.1° | 56.9° |
| N1 | C6 | C7 | H12 | 0.1° | 0.0° |
| C6 | N1 | C3 | H5 | 117.2° | 56.8° |
| C6 | N1 | C3 | H6 | 2.6° | 63.3° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | N3 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H13 | 179.9° | 179.9° |
| C7 | C8 | C9 | H13 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | N3 | 0.2° | 0.0° |
| C7 | C8 | C9 | H14 | 179.8° | 179.9° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | N3 | 0.2° | 0.0° |
| C9 | C8 | C7 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | N3 | 179.7° | 180.0° |
| C9 | C10 | N3 | C6 | 0.2° | 0.0° |
| C10 | C9 | C8 | H13 | 179.8° | 179.9° |
| C9 | C10 | C11 | H15 | 179.6° | 90.0° |
| C9 | C10 | C11 | H17 | 59.7° | 30.0° |
| C9 | C10 | C11 | H16 | 60.3° | 150.0° |
| C11 | C10 | N3 | C6 | 179.9° | 180.0° |
| C10 | C11 | H15 | H17 | 120.0° | 120.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| C10 | C11 | H17 | H16 | 120.0° | 120.0° |
| C11 | C10 | C9 | H14 | 0.1° | 0.1° |
| N3 | C10 | C11 | H15 | 0.0° | 90.0° |
| N3 | C10 | C11 | H17 | 120.0° | 150.0° |
| N3 | C10 | C11 | H16 | 120.0° | 30.0° |
| N3 | C10 | C9 | H14 | 179.8° | 180.0° |
| C2 | N2 | C5 | H9 | 177.2° | 179.3° |
| C2 | N2 | C5 | H10 | 63.2° | 60.6° |
| N2 | C2 | C1 | H1 | 59.8° | 59.8° |
| N2 | C2 | C1 | H3 | 179.8° | 60.2° |
| N2 | C2 | C1 | H2 | 60.2° | 179.9° |
| N2 | C2 | C3 | H5 | 64.3° | 178.4° |
| N2 | C2 | C3 | H6 | 175.9° | 61.5° |
| N3 | C6 | C7 | H12 | 179.8° | 180.0° |
| H7 | C4 | C5 | H9 | 54.1° | 58.4° |
| H7 | C4 | C5 | H10 | 173.6° | 178.5° |
| H8 | C4 | C5 | H9 | 65.7° | 61.6° |
| H8 | C4 | C5 | H10 | 53.9° | 58.5° |
| H9 | C5 | N2 | H18 | 56.7° | 55.4° |
| H10 | C5 | N2 | H18 | 176.4° | 175.5° |
| H12 | C7 | C8 | H13 | 0.1° | 0.1° |
| H13 | C8 | C9 | H14 | 0.1° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.3° | 180.0° |
| H3 | C1 | C2 | H4 | 59.8° | 59.9° |
| H2 | C1 | C2 | H4 | 179.8° | 60.0° |
| H15 | C11 | H17 | H16 | 120.0° | 120.1° |
| H4 | C2 | C3 | H5 | 176.5° | 58.4° |
| H4 | C2 | C3 | H6 | 56.7° | 178.5° |
| H4 | C2 | N2 | H18 | 178.1° | 175.5° |
