A1B46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.33Å | 1.32Å | |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 123.7° | 120.0° |
| C | C1 | H3 | 118.2° | 120.0° |
| C1 | C | H1 | 120.0° | 120.0° |
| C1 | C | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 121.1° | 119.8° |
| C1 | C2 | N2 | 116.9° | 119.7° |
| C2 | C1 | H3 | 118.2° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.0° |
| C3 | C2 | N2 | 122.0° | 120.5° |
| C2 | C3 | H4 | 120.4° | 120.5° |
| C3 | C4 | C5 | 119.2° | 118.5° |
| C3 | C4 | H5 | 120.4° | 120.8° |
| C4 | C3 | H4 | 120.4° | 120.5° |
| C4 | C5 | C6 | 118.4° | 119.4° |
| C5 | C4 | H5 | 120.4° | 120.7° |
| C4 | C5 | H6 | 120.8° | 120.3° |
| C5 | C6 | C7 | 121.6° | 119.5° |
| C5 | C6 | N2 | 123.1° | 120.9° |
| C6 | C5 | H6 | 120.8° | 120.3° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C7 | C6 | N2 | 115.3° | 119.6° |
| C6 | C7 | H7 | 109.0° | 109.4° |
| C6 | C7 | H8 | 109.0° | 109.5° |
| C7 | C8 | O | 121.2° | 120.0° |
| C7 | C8 | N | 116.4° | 120.0° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C8 | C7 | H8 | 109.0° | 109.5° |
| O | C8 | N | 122.4° | 120.0° |
| C8 | N | C9 | 124.7° | 120.6° |
| C8 | N | C14 | 120.4° | 120.7° |
| N | C9 | C10 | 110.2° | 108.8° |
| C9 | N | C14 | 114.3° | 118.7° |
| N | C9 | H9 | 109.3° | 109.6° |
| N | C9 | H10 | 109.3° | 109.7° |
| C9 | C10 | C11 | 110.5° | 109.4° |
| C9 | C10 | H11 | 109.2° | 109.5° |
| C9 | C10 | H12 | 109.2° | 109.6° |
| C10 | C9 | H9 | 109.3° | 109.6° |
| C10 | C9 | H10 | 109.3° | 109.6° |
| C10 | C11 | C12 | 111.2° | 109.5° |
| C11 | C10 | H11 | 109.2° | 109.5° |
| C11 | C10 | H12 | 109.2° | 109.5° |
| C10 | C11 | H13 | 109.0° | 109.4° |
| C10 | C11 | H14 | 109.1° | 109.5° |
| C11 | C12 | C13 | 112.2° | 109.5° |
| C11 | C12 | C14 | 109.6° | 109.3° |
| C11 | C12 | H | 108.2° | 109.4° |
| C12 | C11 | H13 | 109.1° | 109.4° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C13 | N1 | 115.6° | 120.0° |
| C12 | C13 | O1 | 121.2° | 120.0° |
| C13 | C12 | C14 | 109.9° | 109.5° |
| C13 | C12 | H | 108.5° | 109.5° |
| N1 | C13 | O1 | 123.2° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.1° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C12 | C14 | N | 108.1° | 108.8° |
| C14 | C12 | H | 108.3° | 109.5° |
| C12 | C14 | H17 | 109.8° | 109.6° |
| C12 | C14 | H18 | 109.8° | 109.6° |
| N | C14 | H17 | 109.8° | 109.6° |
| N | C14 | H18 | 109.8° | 109.7° |
| C6 | N2 | C2 | 118.2° | 121.6° |
| H15 | N1 | H16 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H1 | C | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H3 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 172.1° | 180.0° |
| C | C1 | C2 | N2 | 7.5° | 0.5° |
| C1 | C | H1 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N2 | 179.5° | 179.5° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | N2 | C6 | 179.0° | 179.7° |
| C1 | C2 | C3 | H4 | 1.2° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C2 | N2 | C6 | 0.5° | 0.8° |
| C2 | C3 | C4 | H5 | 179.5° | 179.7° |
| C3 | C2 | C1 | H3 | 7.9° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | N2 | 0.7° | 0.4° |
| C3 | C4 | C5 | H6 | 179.7° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C6 | N2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| C5 | C6 | C7 | N2 | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 78.6° | 125.0° |
| C5 | C6 | N2 | C2 | 0.3° | 0.5° |
| C6 | C5 | C4 | H5 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 161.1° | 115.0° |
| C5 | C6 | C7 | H8 | 41.6° | 4.9° |
| C6 | C7 | C8 | H7 | 120.2° | 120.0° |
| C6 | C7 | C8 | H8 | 120.2° | 120.0° |
| C6 | C7 | C8 | O | 11.0° | 0.0° |
| C6 | C7 | C8 | N | 166.1° | 180.0° |
| C7 | C6 | N2 | C2 | 179.1° | 179.4° |
| C7 | C6 | C5 | H6 | 0.8° | 0.0° |
| C6 | C7 | H7 | H8 | 119.2° | 120.0° |
| C7 | C8 | O | N | 176.9° | 180.0° |
| C7 | C8 | N | C9 | 3.5° | 0.0° |
| C7 | C8 | N | C14 | 167.0° | 180.0° |
| C8 | C7 | C6 | N2 | 101.9° | 54.9° |
| C8 | C7 | H7 | H8 | 119.2° | 120.0° |
| O | C8 | N | C9 | 179.5° | 180.0° |
| O | C8 | N | C14 | 10.0° | 0.0° |
| O | C8 | C7 | H7 | 109.3° | 120.0° |
| O | C8 | C7 | H8 | 131.2° | 120.0° |
| C8 | N | C9 | C14 | 171.0° | 180.0° |
| C8 | N | C9 | C10 | 111.7° | 126.4° |
| C8 | N | C14 | C12 | 109.5° | 126.4° |
| N | C8 | C7 | H7 | 73.7° | 60.0° |
| N | C8 | C7 | H8 | 45.8° | 60.0° |
| C8 | N | C9 | H9 | 128.2° | 6.6° |
| C8 | N | C9 | H10 | 8.4° | 113.8° |
| C8 | N | C14 | H17 | 130.7° | 113.8° |
| C8 | N | C14 | H18 | 10.3° | 6.5° |
| N | C9 | C10 | H9 | 120.1° | 119.9° |
| N | C9 | C10 | H10 | 120.1° | 119.9° |
| N | C9 | C10 | C11 | 52.6° | 54.6° |
| C9 | N | C14 | C12 | 61.9° | 53.6° |
| N | C9 | C10 | H11 | 172.8° | 65.3° |
| N | C9 | C10 | H12 | 67.5° | 174.6° |
| N | C9 | H9 | H10 | 119.6° | 120.5° |
| C9 | N | C14 | H17 | 57.9° | 66.2° |
| C9 | N | C14 | H18 | 178.3° | 173.5° |
| C9 | C10 | C11 | H11 | 120.2° | 120.0° |
| C9 | C10 | C11 | H12 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 52.8° | 61.3° |
| C10 | C9 | N | C14 | 59.3° | 53.6° |
| C9 | C10 | H11 | H12 | 119.5° | 120.1° |
| C9 | C10 | C11 | H13 | 67.5° | 58.7° |
| C9 | C10 | C11 | H14 | 173.1° | 178.6° |
| C10 | C9 | H9 | H10 | 119.7° | 120.2° |
| C10 | C11 | C12 | H13 | 120.3° | 119.9° |
| C10 | C11 | C12 | H14 | 120.3° | 120.1° |
| C10 | C11 | C12 | C13 | 178.4° | 178.7° |
| C10 | C11 | C12 | C14 | 56.0° | 61.3° |
| C11 | C10 | H11 | H12 | 119.5° | 120.0° |
| C10 | C11 | C12 | H | 62.0° | 58.6° |
| C10 | C11 | H13 | H14 | 119.2° | 120.0° |
| C11 | C10 | C9 | H9 | 67.5° | 174.5° |
| C11 | C10 | C9 | H10 | 172.7° | 65.3° |
| C11 | C12 | C13 | C14 | 122.3° | 119.9° |
| C11 | C12 | C13 | H | 119.5° | 120.0° |
| C11 | C12 | C13 | N1 | 110.2° | 179.9° |
| C11 | C12 | C13 | O1 | 72.0° | 0.0° |
| C11 | C12 | C14 | H | 117.9° | 119.9° |
| C11 | C12 | C14 | N | 58.5° | 54.6° |
| C12 | C11 | C10 | H11 | 173.0° | 58.6° |
| C12 | C11 | C10 | H12 | 67.4° | 178.6° |
| C12 | C11 | H13 | H14 | 119.2° | 120.0° |
| C11 | C12 | C14 | H17 | 61.3° | 65.2° |
| C11 | C12 | C14 | H18 | 178.3° | 174.6° |
| C12 | C13 | N1 | O1 | 177.7° | 179.9° |
| C13 | C12 | C14 | H | 118.3° | 120.1° |
| C13 | C12 | C14 | N | 177.7° | 174.6° |
| C12 | C13 | N1 | H15 | 177.7° | 180.0° |
| C12 | C13 | N1 | H16 | 2.3° | 0.3° |
| C13 | C12 | C11 | H13 | 58.1° | 61.4° |
| C13 | C12 | C11 | H14 | 61.3° | 58.6° |
| C13 | C12 | C14 | H17 | 62.5° | 54.8° |
| C13 | C12 | C14 | H18 | 57.9° | 65.4° |
| N1 | C13 | C12 | C14 | 127.5° | 60.1° |
| C13 | N1 | H15 | H16 | 180.0° | 179.7° |
| N1 | C13 | C12 | H | 9.3° | 60.0° |
| O1 | C13 | C12 | C14 | 50.2° | 119.9° |
| O1 | C13 | N1 | H15 | 0.0° | 0.0° |
| O1 | C13 | N1 | H16 | 180.0° | 179.8° |
| O1 | C13 | C12 | H | 168.5° | 120.0° |
| C12 | C14 | N | H17 | 119.8° | 119.8° |
| C12 | C14 | N | H18 | 119.8° | 119.8° |
| C14 | C12 | C11 | H13 | 64.3° | 58.6° |
| C14 | C12 | C11 | H14 | 176.3° | 178.6° |
| C12 | C14 | H17 | H18 | 120.6° | 120.3° |
| N | C14 | C12 | H | 59.3° | 65.3° |
| C14 | N | C9 | H9 | 60.8° | 173.4° |
| C14 | N | C9 | H10 | 179.4° | 66.2° |
| N | C14 | H17 | H18 | 120.6° | 120.4° |
| N2 | C6 | C5 | H6 | 179.8° | 180.0° |
| N2 | C6 | C7 | H7 | 18.3° | 65.0° |
| N2 | C6 | C7 | H8 | 137.8° | 175.0° |
| N2 | C2 | C3 | H4 | 179.3° | 179.5° |
| N2 | C2 | C1 | H3 | 172.5° | 179.5° |
| H5 | C4 | C5 | H6 | 0.3° | 0.1° |
| H5 | C4 | C3 | H4 | 0.6° | 0.4° |
| H11 | C10 | C11 | H13 | 52.7° | 178.6° |
| H11 | C10 | C11 | H14 | 66.7° | 61.5° |
| H11 | C10 | C9 | H9 | 52.7° | 54.5° |
| H11 | C10 | C9 | H10 | 67.1° | 174.7° |
| H12 | C10 | C11 | H13 | 172.4° | 61.4° |
| H12 | C10 | C11 | H14 | 52.9° | 58.5° |
| H12 | C10 | C9 | H9 | 172.4° | 65.6° |
| H12 | C10 | C9 | H10 | 52.6° | 54.7° |
| H | C12 | C11 | H13 | 177.8° | 178.6° |
| H | C12 | C11 | H14 | 58.3° | 61.5° |
| H | C12 | C14 | H17 | 179.2° | 174.9° |
| H | C12 | C14 | H18 | 60.4° | 54.7° |
| H3 | C1 | C | H1 | 0.0° | 0.0° |
| H3 | C1 | C | H2 | 180.0° | 180.0° |
