A1B47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.33Å | 1.27Å | |
| C1 | C2 | sing | 1.48Å | 1.45Å | |
| C2 | N | doub | 1.33Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| 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 | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.9° | 120.0° |
| C | C1 | H3 | 119.5° | 120.0° |
| C1 | C | H1 | 120.0° | 120.0° |
| C1 | C | H2 | 120.0° | 119.9° |
| C1 | C2 | N | 113.0° | 119.7° |
| C1 | C2 | C6 | 123.9° | 119.8° |
| C2 | C1 | H3 | 119.6° | 120.0° |
| C2 | N | C3 | 117.6° | 121.6° |
| N | C2 | C6 | 122.8° | 120.5° |
| N | C3 | C4 | 123.5° | 120.9° |
| N | C3 | H4 | 118.2° | 119.5° |
| C3 | C4 | C5 | 118.4° | 119.4° |
| C3 | C4 | H5 | 120.8° | 120.3° |
| C4 | C3 | H4 | 118.3° | 119.5° |
| C4 | C5 | C6 | 120.2° | 118.5° |
| C5 | C4 | H5 | 120.8° | 120.3° |
| C4 | C5 | H6 | 119.9° | 120.7° |
| C5 | C6 | C2 | 117.3° | 119.1° |
| C5 | C6 | C7 | 119.4° | 120.4° |
| C6 | C5 | H6 | 119.9° | 120.8° |
| C2 | C6 | C7 | 123.2° | 120.5° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C6 | C7 | H7 | 108.6° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | O | 121.0° | 120.0° |
| C7 | C8 | N1 | 117.1° | 120.0° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C8 | C7 | H8 | 108.6° | 109.4° |
| O | C8 | N1 | 121.8° | 120.0° |
| C8 | N1 | C9 | 124.4° | 120.6° |
| C8 | N1 | C14 | 120.6° | 120.6° |
| N1 | C9 | C10 | 110.8° | 108.8° |
| C9 | N1 | C14 | 114.8° | 118.7° |
| N1 | C9 | H10 | 109.1° | 109.6° |
| N1 | C9 | H9 | 109.2° | 109.5° |
| C9 | C10 | C11 | 110.6° | 109.3° |
| C9 | C10 | H11 | 109.2° | 109.5° |
| C9 | C10 | H12 | 109.2° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.6° |
| C10 | C9 | H9 | 109.1° | 109.6° |
| C10 | C11 | C12 | 111.6° | 109.6° |
| C11 | C10 | H11 | 109.2° | 109.5° |
| C11 | C10 | H12 | 109.2° | 109.5° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C11 | C12 | C13 | 110.4° | 109.5° |
| C11 | C12 | C14 | 109.6° | 109.3° |
| C11 | C12 | H | 108.0° | 109.5° |
| C12 | C11 | H13 | 108.9° | 109.4° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C12 | C13 | N2 | 116.5° | 120.0° |
| C12 | C13 | O1 | 121.1° | 120.0° |
| C13 | C12 | C14 | 112.6° | 109.5° |
| C13 | C12 | H | 108.2° | 109.5° |
| N2 | C13 | O1 | 122.4° | 120.0° |
| C13 | N2 | H16 | 120.0° | 120.0° |
| C13 | N2 | H15 | 120.0° | 120.0° |
| C12 | C14 | N1 | 111.6° | 108.8° |
| C14 | C12 | H | 108.0° | 109.5° |
| C12 | C14 | H17 | 108.9° | 109.6° |
| C12 | C14 | H18 | 108.9° | 109.6° |
| N1 | C14 | H17 | 109.0° | 109.6° |
| N1 | C14 | H18 | 109.0° | 109.6° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.7° |
| H17 | C14 | H18 | 109.5° | 109.7° |
| H1 | C | H2 | 120.0° | 120.1° |
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 | N | 88.2° | 0.1° |
| C | C1 | C2 | C6 | 98.3° | 179.7° |
| C1 | C | H1 | H2 | 180.0° | 180.0° |
| C1 | C2 | N | C6 | 173.6° | 179.8° |
| C1 | C2 | N | C3 | 170.1° | 179.9° |
| C1 | C2 | C6 | C5 | 169.1° | 179.7° |
| C1 | C2 | C6 | C7 | 12.1° | 0.2° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 0.0° | 0.0° |
| C2 | N | C3 | C4 | 0.9° | 0.6° |
| N | C2 | C6 | C5 | 3.7° | 0.1° |
| N | C2 | C6 | C7 | 175.0° | 179.9° |
| N | C2 | C1 | H3 | 91.8° | 180.0° |
| C2 | N | C3 | H4 | 179.1° | 180.0° |
| N | C3 | C4 | H4 | 180.0° | 179.4° |
| N | C3 | C4 | C5 | 1.3° | 0.6° |
| C3 | N | C2 | C6 | 3.5° | 0.3° |
| N | C3 | C4 | H5 | 178.7° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H6 | 179.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C2 | 1.4° | 0.1° |
| C4 | C5 | C6 | C7 | 177.4° | 179.9° |
| C5 | C4 | C3 | H4 | 178.7° | 180.0° |
| C5 | C6 | C2 | C7 | 178.7° | 180.0° |
| C5 | C6 | C7 | C8 | 114.1° | 95.0° |
| C6 | C5 | C4 | H5 | 179.0° | 180.0° |
| C5 | C6 | C7 | H7 | 6.4° | 25.0° |
| C5 | C6 | C7 | H8 | 125.5° | 145.1° |
| C2 | C6 | C7 | C8 | 64.7° | 85.0° |
| C2 | C6 | C5 | H6 | 178.6° | 180.0° |
| C2 | C6 | C7 | H7 | 174.9° | 155.0° |
| C2 | C6 | C7 | H8 | 55.8° | 35.0° |
| C6 | C2 | C1 | H3 | 81.7° | 0.2° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | O | 11.0° | 0.0° |
| C6 | C7 | C8 | N1 | 170.5° | 180.0° |
| C7 | C6 | C5 | H6 | 2.6° | 0.0° |
| C6 | C7 | H7 | H8 | 118.5° | 120.0° |
| C7 | C8 | O | N1 | 178.4° | 180.0° |
| C7 | C8 | N1 | C9 | 2.0° | 0.0° |
| C7 | C8 | N1 | C14 | 172.9° | 179.8° |
| C8 | C7 | H7 | H8 | 118.5° | 120.0° |
| O | C8 | N1 | C9 | 179.5° | 180.0° |
| O | C8 | N1 | C14 | 5.6° | 0.2° |
| O | C8 | C7 | H7 | 109.5° | 120.0° |
| O | C8 | C7 | H8 | 131.5° | 120.0° |
| C8 | N1 | C9 | C14 | 175.2° | 179.8° |
| C8 | N1 | C9 | C10 | 129.0° | 126.2° |
| C8 | N1 | C14 | C12 | 129.2° | 126.1° |
| N1 | C8 | C7 | H7 | 69.0° | 60.0° |
| N1 | C8 | C7 | H8 | 50.0° | 60.0° |
| C8 | N1 | C9 | H10 | 110.7° | 114.0° |
| C8 | N1 | C9 | H9 | 8.9° | 6.3° |
| C8 | N1 | C14 | H17 | 110.6° | 6.4° |
| C8 | N1 | C14 | H18 | 8.8° | 114.0° |
| N1 | C9 | C10 | H10 | 120.2° | 119.8° |
| N1 | C9 | C10 | H9 | 120.2° | 119.8° |
| N1 | C9 | C10 | C11 | 54.5° | 54.6° |
| C9 | N1 | C14 | C12 | 55.5° | 53.6° |
| N1 | C9 | C10 | H11 | 174.6° | 65.3° |
| N1 | C9 | C10 | H12 | 65.7° | 174.6° |
| N1 | C9 | H10 | H9 | 119.4° | 120.3° |
| C9 | N1 | C14 | H17 | 64.8° | 173.4° |
| C9 | N1 | C14 | H18 | 175.8° | 66.2° |
| C9 | C10 | C11 | H11 | 120.2° | 120.0° |
| C9 | C10 | C11 | H12 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 55.5° | 61.4° |
| C10 | C9 | N1 | C14 | 55.8° | 53.6° |
| C9 | C10 | H11 | H12 | 119.5° | 120.1° |
| C9 | C10 | C11 | H13 | 64.9° | 58.6° |
| C9 | C10 | C11 | H14 | 175.8° | 178.6° |
| C10 | C9 | H10 | H9 | 119.4° | 120.4° |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 178.7° | 178.7° |
| C10 | C11 | C12 | C14 | 54.2° | 61.3° |
| C11 | C10 | H11 | H12 | 119.5° | 120.1° |
| C10 | C11 | C12 | H | 63.2° | 58.6° |
| C10 | C11 | H13 | H14 | 119.0° | 120.0° |
| C11 | C10 | C9 | H10 | 65.7° | 65.2° |
| C11 | C10 | C9 | H9 | 174.7° | 174.4° |
| C11 | C12 | C13 | C14 | 122.8° | 119.9° |
| C11 | C12 | C13 | H | 117.9° | 120.0° |
| C11 | C12 | C13 | N2 | 109.5° | 180.0° |
| C11 | C12 | C13 | O1 | 69.1° | 0.1° |
| C11 | C12 | C14 | H | 117.3° | 119.9° |
| C11 | C12 | C14 | N1 | 53.1° | 54.6° |
| C12 | C11 | C10 | H11 | 175.6° | 58.6° |
| C12 | C11 | C10 | H12 | 64.7° | 178.6° |
| C12 | C11 | H13 | H14 | 119.0° | 120.0° |
| C11 | C12 | C14 | H17 | 67.2° | 174.4° |
| C11 | C12 | C14 | H18 | 173.4° | 65.1° |
| C12 | C13 | N2 | O1 | 178.6° | 180.0° |
| C13 | C12 | C14 | H | 119.4° | 120.1° |
| C13 | C12 | C14 | N1 | 176.4° | 174.6° |
| C12 | C13 | N2 | H16 | 178.6° | 180.0° |
| C12 | C13 | N2 | H15 | 1.5° | 0.0° |
| C13 | C12 | C11 | H13 | 58.4° | 61.3° |
| C13 | C12 | C11 | H14 | 61.0° | 58.7° |
| C13 | C12 | C14 | H17 | 56.0° | 65.6° |
| C13 | C12 | C14 | H18 | 63.3° | 54.8° |
| N2 | C13 | C12 | C14 | 127.7° | 60.1° |
| C13 | N2 | H16 | H15 | 180.0° | 180.0° |
| N2 | C13 | C12 | H | 8.4° | 60.0° |
| O1 | C13 | C12 | C14 | 53.7° | 119.9° |
| O1 | C13 | N2 | H16 | 0.0° | 0.0° |
| O1 | C13 | N2 | H15 | 180.0° | 180.0° |
| O1 | C13 | C12 | H | 173.0° | 120.0° |
| C12 | C14 | N1 | H17 | 120.3° | 119.8° |
| C12 | C14 | N1 | H18 | 120.3° | 119.8° |
| C14 | C12 | C11 | H13 | 66.1° | 58.7° |
| C14 | C12 | C11 | H14 | 174.5° | 178.6° |
| C12 | C14 | H17 | H18 | 119.0° | 120.4° |
| N1 | C14 | C12 | H | 64.2° | 65.3° |
| C14 | N1 | C9 | H10 | 64.4° | 66.2° |
| C14 | N1 | C9 | H9 | 176.0° | 173.5° |
| N1 | C14 | H17 | H18 | 119.1° | 120.3° |
| H5 | C4 | C5 | H6 | 1.0° | 0.0° |
| H5 | C4 | C3 | H4 | 1.3° | 0.3° |
| H11 | C10 | C11 | H13 | 55.3° | 178.6° |
| H11 | C10 | C11 | H14 | 64.1° | 61.4° |
| H11 | C10 | C9 | H10 | 54.4° | 174.9° |
| H11 | C10 | C9 | H9 | 65.2° | 54.4° |
| H12 | C10 | C11 | H13 | 175.0° | 61.4° |
| H12 | C10 | C11 | H14 | 55.6° | 58.6° |
| H12 | C10 | C9 | H10 | 174.1° | 54.8° |
| H12 | C10 | C9 | H9 | 54.5° | 65.6° |
| H | C12 | C11 | H13 | 176.5° | 178.6° |
| H | C12 | C11 | H14 | 57.1° | 61.4° |
| H | C12 | C14 | H17 | 175.4° | 54.5° |
| H | C12 | C14 | H18 | 56.1° | 174.9° |
| H3 | C1 | C | H1 | 0.0° | 0.0° |
| H3 | C1 | C | H2 | 180.0° | 180.0° |
