A1B5N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.44Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| N | C7 | sing | 1.35Å | 1.38Å | |
| O | C7 | doub | 1.22Å | 1.21Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.54Å | 1.52Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C13 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.8° | 119.9° |
| C | C1 | C13 | 120.8° | 120.0° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C2 | C1 | C13 | 118.4° | 120.1° |
| C1 | C2 | H4 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C3 | C4 | H6 | 120.3° | 120.1° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | N | 120.1° | 120.1° |
| C4 | C5 | C13 | 119.9° | 119.9° |
| C5 | C4 | H6 | 120.2° | 120.0° |
| C5 | N | C6 | 114.9° | 120.1° |
| C5 | N | C7 | 121.0° | 120.0° |
| N | C5 | C13 | 119.9° | 120.0° |
| C6 | N | C7 | 117.4° | 120.0° |
| N | C6 | H7 | 109.5° | 109.5° |
| N | C6 | H8 | 109.5° | 109.5° |
| N | C6 | H9 | 109.5° | 109.4° |
| N | C7 | O | 121.4° | 120.0° |
| N | C7 | N1 | 116.6° | 120.0° |
| O | C7 | N1 | 121.7° | 120.0° |
| C7 | N1 | C8 | 122.2° | 125.6° |
| C7 | N1 | C12 | 126.5° | 125.7° |
| N1 | C8 | C9 | 103.2° | 104.8° |
| C8 | N1 | C12 | 110.9° | 108.7° |
| N1 | C8 | H10 | 111.0° | 110.4° |
| N1 | C8 | H11 | 111.0° | 110.4° |
| C8 | C9 | C10 | 104.1° | 101.6° |
| C9 | C8 | H10 | 111.0° | 110.4° |
| C9 | C8 | H11 | 111.0° | 110.3° |
| C8 | C9 | H12 | 110.8° | 111.0° |
| C8 | C9 | H13 | 110.8° | 111.0° |
| C9 | C10 | C11 | 115.4° | 110.7° |
| C9 | C10 | C12 | 100.6° | 102.9° |
| C9 | C10 | H | 108.8° | 110.7° |
| C10 | C9 | H12 | 110.8° | 111.0° |
| C10 | C9 | H13 | 110.8° | 111.0° |
| C10 | C11 | N2 | 116.0° | 119.9° |
| C10 | C11 | O1 | 121.3° | 120.0° |
| C11 | C10 | C12 | 113.5° | 110.7° |
| C11 | C10 | H | 109.1° | 110.7° |
| N2 | C11 | O1 | 122.8° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C10 | C12 | N1 | 100.7° | 107.3° |
| C12 | C10 | H | 109.1° | 110.9° |
| C10 | C12 | H16 | 111.6° | 109.9° |
| C10 | C12 | H17 | 111.6° | 109.9° |
| N1 | C12 | H16 | 111.6° | 109.9° |
| N1 | C12 | H17 | 111.6° | 109.9° |
| C5 | C13 | C1 | 120.6° | 119.9° |
| C5 | C13 | H18 | 119.7° | 120.0° |
| C1 | C13 | H18 | 119.7° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 110.4° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 111.0° |
| H16 | C12 | H17 | 109.5° | 110.0° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C13 | 178.3° | 179.2° |
| C | C1 | C2 | C3 | 177.4° | 180.0° |
| C | C1 | C13 | C5 | 177.3° | 179.7° |
| C | C1 | C13 | H18 | 2.7° | 0.2° |
| C | C1 | C2 | H4 | 2.6° | 0.5° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C13 | C5 | 1.0° | 0.5° |
| C2 | C1 | C13 | H18 | 178.9° | 179.4° |
| C1 | C2 | C3 | H5 | 179.9° | 179.5° |
| C2 | C1 | C | H2 | 89.1° | 90.0° |
| C2 | C1 | C | H3 | 150.8° | 150.0° |
| C2 | C1 | C | H1 | 30.9° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C1 | C13 | 0.9° | 0.8° |
| C2 | C3 | C4 | H6 | 179.2° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | N | 178.0° | 179.7° |
| C3 | C4 | C5 | C13 | 0.7° | 0.4° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C5 | N | C13 | 178.6° | 179.9° |
| C4 | C5 | N | C6 | 31.3° | 164.0° |
| C4 | C5 | N | C7 | 119.3° | 16.0° |
| C4 | C5 | C13 | C1 | 0.3° | 0.1° |
| C4 | C5 | C13 | H18 | 179.7° | 180.0° |
| C5 | C4 | C3 | H5 | 179.2° | 179.9° |
| C5 | N | C6 | C7 | 151.7° | 180.0° |
| C5 | N | C7 | O | 29.4° | 0.0° |
| C5 | N | C7 | N1 | 145.2° | 180.0° |
| N | C5 | C13 | C1 | 178.9° | 180.0° |
| N | C5 | C4 | H6 | 2.0° | 0.1° |
| C5 | N | C6 | H7 | 180.0° | 124.6° |
| C5 | N | C6 | H8 | 60.0° | 115.3° |
| C5 | N | C6 | H9 | 60.0° | 4.6° |
| N | C5 | C13 | H18 | 1.1° | 0.0° |
| C6 | N | C7 | O | 120.5° | 180.0° |
| C6 | N | C7 | N1 | 64.9° | 0.1° |
| C6 | N | C5 | C13 | 150.1° | 15.9° |
| N | C6 | H7 | H8 | 120.0° | 120.0° |
| N | C6 | H7 | H9 | 120.0° | 120.0° |
| N | C6 | H8 | H9 | 120.0° | 119.9° |
| N | C7 | O | N1 | 174.3° | 180.0° |
| N | C7 | N1 | C8 | 175.3° | 17.9° |
| N | C7 | N1 | C12 | 12.4° | 161.8° |
| C7 | N | C5 | C13 | 59.3° | 164.1° |
| C7 | N | C6 | H7 | 28.2° | 55.4° |
| C7 | N | C6 | H8 | 148.3° | 64.7° |
| C7 | N | C6 | H9 | 91.8° | 175.4° |
| O | C7 | N1 | C8 | 10.1° | 162.1° |
| O | C7 | N1 | C12 | 162.2° | 18.2° |
| C7 | N1 | C8 | C12 | 173.4° | 179.8° |
| C7 | N1 | C8 | C9 | 163.5° | 156.1° |
| C7 | N1 | C12 | C10 | 138.4° | 179.2° |
| C7 | N1 | C8 | H10 | 77.6° | 37.3° |
| C7 | N1 | C8 | H11 | 44.4° | 85.0° |
| C7 | N1 | C12 | H16 | 103.1° | 61.4° |
| C7 | N1 | C12 | H17 | 19.9° | 59.8° |
| N1 | C8 | C9 | H10 | 119.0° | 118.9° |
| N1 | C8 | C9 | H11 | 119.0° | 118.8° |
| N1 | C8 | C9 | C10 | 18.7° | 37.0° |
| C8 | N1 | C12 | C10 | 34.7° | 1.0° |
| N1 | C8 | H10 | H11 | 122.9° | 122.3° |
| N1 | C8 | C9 | H12 | 100.4° | 81.1° |
| N1 | C8 | C9 | H13 | 137.9° | 155.1° |
| C8 | N1 | C12 | H16 | 83.9° | 118.4° |
| C8 | N1 | C12 | H17 | 153.2° | 120.5° |
| C8 | C9 | C10 | H12 | 119.1° | 118.1° |
| C8 | C9 | C10 | H13 | 119.2° | 118.1° |
| C8 | C9 | C10 | C11 | 161.7° | 153.8° |
| C8 | C9 | C10 | C12 | 39.2° | 35.5° |
| C9 | C8 | N1 | C12 | 9.9° | 24.1° |
| C9 | C8 | H10 | H11 | 122.9° | 122.3° |
| C8 | C9 | C10 | H | 75.3° | 83.0° |
| C8 | C9 | H12 | H13 | 122.5° | 123.9° |
| C9 | C10 | C11 | C12 | 115.4° | 113.5° |
| C9 | C10 | C11 | H | 122.8° | 123.2° |
| C9 | C10 | C11 | N2 | 119.5° | 63.8° |
| C9 | C10 | C11 | O1 | 60.8° | 116.1° |
| C9 | C10 | C12 | H | 114.3° | 118.4° |
| C9 | C10 | C12 | N1 | 44.0° | 22.2° |
| C10 | C9 | C8 | H10 | 137.7° | 155.9° |
| C10 | C9 | C8 | H11 | 100.3° | 81.8° |
| C10 | C9 | H12 | H13 | 122.5° | 123.9° |
| C9 | C10 | C12 | H16 | 74.5° | 141.7° |
| C9 | C10 | C12 | H17 | 162.6° | 97.2° |
| C10 | C11 | N2 | O1 | 179.7° | 179.9° |
| C11 | C10 | C12 | H | 121.8° | 123.2° |
| C11 | C10 | C12 | N1 | 167.9° | 140.6° |
| C10 | C11 | N2 | H15 | 179.7° | 0.1° |
| C10 | C11 | N2 | H14 | 0.3° | 179.9° |
| C11 | C10 | C9 | H12 | 42.6° | 35.8° |
| C11 | C10 | C9 | H13 | 79.1° | 88.1° |
| C11 | C10 | C12 | H16 | 49.3° | 100.0° |
| C11 | C10 | C12 | H17 | 73.6° | 21.1° |
| N2 | C11 | C10 | C12 | 125.1° | 177.3° |
| N2 | C11 | C10 | H | 3.3° | 59.4° |
| C11 | N2 | H15 | H14 | 180.0° | 179.9° |
| O1 | C11 | C10 | C12 | 54.6° | 2.6° |
| O1 | C11 | C10 | H | 176.4° | 120.7° |
| O1 | C11 | N2 | H15 | 0.0° | 180.0° |
| O1 | C11 | N2 | H14 | 180.0° | 0.1° |
| C10 | C12 | N1 | H16 | 118.5° | 119.4° |
| C10 | C12 | N1 | H17 | 118.5° | 119.5° |
| C12 | C10 | C9 | H12 | 79.9° | 82.6° |
| C12 | C10 | C9 | H13 | 158.3° | 153.6° |
| C10 | C12 | H16 | H17 | 124.1° | 121.1° |
| C12 | N1 | C8 | H10 | 109.0° | 142.9° |
| C12 | N1 | C8 | H11 | 129.0° | 94.7° |
| N1 | C12 | C10 | H | 70.3° | 96.2° |
| N1 | C12 | H16 | H17 | 124.1° | 121.1° |
| C5 | C13 | C1 | H18 | 180.0° | 180.0° |
| C13 | C5 | C4 | H6 | 179.3° | 180.0° |
| C13 | C1 | C2 | H4 | 179.1° | 179.7° |
| C13 | C1 | C | H2 | 89.2° | 90.8° |
| C13 | C1 | C | H3 | 30.9° | 29.2° |
| C13 | C1 | C | H1 | 150.8° | 149.2° |
| H6 | C4 | C3 | H5 | 0.9° | 0.3° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | C9 | H12 | 18.6° | 37.8° |
| H10 | C8 | C9 | H13 | 103.1° | 86.1° |
| H11 | C8 | C9 | H12 | 140.6° | 160.1° |
| H11 | C8 | C9 | H13 | 18.9° | 36.2° |
| H | C10 | C9 | H12 | 165.6° | 158.9° |
| H | C10 | C9 | H13 | 43.8° | 35.0° |
| H | C10 | C12 | H16 | 171.2° | 23.2° |
| H | C10 | C12 | H17 | 48.3° | 144.3° |
| H5 | C3 | C2 | H4 | 0.0° | 0.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
