A1B43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.52Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C8 | C6 | sing | 1.51Å | 1.54Å | |
| C9 | C8 | sing | 1.52Å | 1.54Å | |
| C9 | C10 | sing | 1.54Å | 1.50Å | |
| C10 | C11 | sing | 1.52Å | 1.50Å | |
| C11 | C9 | sing | 1.53Å | 1.49Å | |
| N1 | C11 | sing | 1.46Å | 1.48Å | |
| C12 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| N | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 127.7° | 126.0° |
| C | N | N3 | 120.0° | 126.1° |
| N | C | H4 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| N | C1 | C2 | 106.8° | 107.7° |
| C1 | N | N3 | 112.3° | 107.9° |
| N | C1 | H6 | 126.6° | 126.1° |
| C1 | C2 | C3 | 125.1° | 126.0° |
| C1 | C2 | C12 | 104.0° | 107.9° |
| C2 | C1 | H6 | 126.6° | 126.2° |
| C2 | C3 | C4 | 108.7° | 109.4° |
| C3 | C2 | C12 | 130.8° | 126.0° |
| C2 | C3 | H8 | 109.7° | 109.4° |
| C2 | C3 | H7 | 109.7° | 109.5° |
| C3 | C4 | O | 120.4° | 120.0° |
| C3 | C4 | N1 | 118.0° | 119.9° |
| C4 | C3 | H8 | 109.7° | 109.5° |
| C4 | C3 | H7 | 109.7° | 109.5° |
| O | C4 | N1 | 121.6° | 120.1° |
| C4 | N1 | C5 | 118.0° | 119.5° |
| C4 | N1 | C11 | 123.7° | 119.4° |
| N1 | C5 | C6 | 111.4° | 111.7° |
| C5 | N1 | C11 | 118.3° | 121.0° |
| N1 | C5 | H10 | 109.0° | 109.0° |
| N1 | C5 | H9 | 109.0° | 109.0° |
| C5 | C6 | C7 | 109.4° | 108.7° |
| C5 | C6 | C8 | 109.8° | 113.2° |
| C6 | C5 | H10 | 109.0° | 109.0° |
| C6 | C5 | H9 | 109.0° | 109.0° |
| C5 | C6 | H | 107.7° | 108.7° |
| C6 | C7 | N2 | 115.6° | 120.0° |
| C6 | C7 | O1 | 121.1° | 120.0° |
| C7 | C6 | C8 | 114.4° | 108.7° |
| C7 | C6 | H | 107.8° | 108.7° |
| N2 | C7 | O1 | 123.3° | 120.0° |
| C7 | N2 | H12 | 120.0° | 120.0° |
| C7 | N2 | H11 | 120.0° | 120.0° |
| C6 | C8 | C9 | 109.9° | 112.8° |
| C8 | C6 | H | 107.6° | 108.7° |
| C6 | C8 | H14 | 109.3° | 108.9° |
| C6 | C8 | H13 | 109.3° | 108.8° |
| C8 | C9 | C10 | 120.3° | 116.5° |
| C8 | C9 | C11 | 117.3° | 119.5° |
| C9 | C8 | H14 | 109.4° | 108.8° |
| C9 | C8 | H13 | 109.4° | 108.7° |
| C8 | C9 | H1 | 115.5° | 115.5° |
| C9 | C10 | C11 | 59.8° | 59.9° |
| C10 | C9 | C11 | 60.0° | 59.7° |
| C9 | C10 | H15 | 120.1° | 117.5° |
| C9 | C10 | H16 | 120.0° | 117.5° |
| C10 | C9 | H1 | 116.1° | 117.4° |
| C10 | C11 | C9 | 60.1° | 60.4° |
| C10 | C11 | N1 | 120.2° | 119.6° |
| C11 | C10 | H15 | 120.0° | 117.4° |
| C11 | C10 | H16 | 120.0° | 117.5° |
| C10 | C11 | H2 | 114.7° | 117.0° |
| C9 | C11 | N1 | 121.0° | 117.4° |
| C11 | C9 | H1 | 116.2° | 116.9° |
| C9 | C11 | H2 | 114.8° | 116.3° |
| N1 | C11 | H2 | 115.0° | 115.2° |
| C2 | C12 | N3 | 112.4° | 108.2° |
| C2 | C12 | H17 | 123.8° | 125.9° |
| C12 | N3 | N | 104.5° | 108.3° |
| N3 | C12 | H17 | 123.8° | 125.9° |
| H10 | C5 | H9 | 109.4° | 108.9° |
| H14 | C8 | H13 | 109.5° | 108.8° |
| H15 | C10 | H16 | 109.5° | 115.6° |
| H12 | N2 | H11 | 120.0° | 119.9° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H4 | C | H3 | 109.5° | 109.4° |
| H4 | C | H5 | 109.5° | 109.5° |
| H3 | C | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N3 | 177.8° | 179.9° |
| C | N | C1 | C2 | 177.1° | 180.0° |
| C | N | N3 | C12 | 177.6° | 180.0° |
| C | N | C1 | H6 | 2.9° | 0.0° |
| N | C | H4 | H3 | 120.0° | 120.0° |
| N | C | H4 | H5 | 120.0° | 120.1° |
| N | C | H3 | H5 | 120.0° | 120.0° |
| N | C1 | C2 | H6 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 176.2° | 179.9° |
| N | C1 | C2 | C12 | 0.6° | 0.0° |
| C1 | N | N3 | C12 | 0.5° | 0.1° |
| C1 | N | C | H4 | 177.7° | 90.1° |
| C1 | N | C | H3 | 57.7° | 150.0° |
| C1 | N | C | H5 | 62.3° | 30.0° |
| C1 | C2 | C3 | C12 | 176.0° | 179.9° |
| C1 | C2 | C3 | C4 | 36.2° | 90.0° |
| C1 | C2 | C12 | N3 | 0.4° | 0.1° |
| C2 | C1 | N | N3 | 0.7° | 0.0° |
| C1 | C2 | C3 | H8 | 156.1° | 30.0° |
| C1 | C2 | C3 | H7 | 83.7° | 150.0° |
| C1 | C2 | C12 | H17 | 179.6° | 179.9° |
| C2 | C3 | C4 | H8 | 119.9° | 120.0° |
| C2 | C3 | C4 | H7 | 119.9° | 120.0° |
| C2 | C3 | C4 | O | 76.4° | 0.0° |
| C2 | C3 | C4 | N1 | 103.3° | 180.0° |
| C3 | C2 | C12 | N3 | 176.2° | 180.0° |
| C2 | C3 | H8 | H7 | 120.3° | 120.0° |
| C3 | C2 | C1 | H6 | 3.8° | 0.1° |
| C3 | C2 | C12 | H17 | 3.8° | 0.1° |
| C3 | C4 | O | N1 | 179.7° | 180.0° |
| C3 | C4 | N1 | C5 | 172.9° | 0.0° |
| C3 | C4 | N1 | C11 | 5.7° | 179.7° |
| C4 | C3 | C2 | C12 | 139.8° | 90.1° |
| C4 | C3 | H8 | H7 | 120.4° | 120.1° |
| O | C4 | N1 | C5 | 7.4° | 179.9° |
| O | C4 | N1 | C11 | 174.0° | 0.3° |
| O | C4 | C3 | H8 | 43.5° | 119.9° |
| O | C4 | C3 | H7 | 163.8° | 120.0° |
| C4 | N1 | C5 | C11 | 178.6° | 179.7° |
| C4 | N1 | C5 | C6 | 150.0° | 141.5° |
| C4 | N1 | C11 | C10 | 107.0° | 123.4° |
| C4 | N1 | C11 | C9 | 178.2° | 166.8° |
| C4 | N1 | C5 | H10 | 29.7° | 20.9° |
| C4 | N1 | C5 | H9 | 89.7° | 97.9° |
| C4 | N1 | C11 | H2 | 36.7° | 24.0° |
| N1 | C4 | C3 | H8 | 136.8° | 60.0° |
| N1 | C4 | C3 | H7 | 16.5° | 60.0° |
| N1 | C5 | C6 | H10 | 120.3° | 120.5° |
| N1 | C5 | C6 | H9 | 120.3° | 120.6° |
| N1 | C5 | C6 | C7 | 171.3° | 177.4° |
| N1 | C5 | C6 | C8 | 62.4° | 56.4° |
| C5 | N1 | C11 | C10 | 71.5° | 56.3° |
| C5 | N1 | C11 | C9 | 0.3° | 13.6° |
| N1 | C5 | H10 | H9 | 119.1° | 118.9° |
| N1 | C5 | C6 | H | 54.4° | 64.5° |
| C5 | N1 | C11 | H2 | 144.8° | 156.3° |
| C5 | C6 | C7 | C8 | 123.7° | 123.7° |
| C5 | C6 | C7 | H | 116.8° | 118.2° |
| C5 | C6 | C7 | N2 | 113.7° | 60.0° |
| C5 | C6 | C7 | O1 | 65.8° | 120.0° |
| C5 | C6 | C8 | H | 116.9° | 120.9° |
| C5 | C6 | C8 | C9 | 59.9° | 48.1° |
| C6 | C5 | N1 | C11 | 31.4° | 38.8° |
| C6 | C5 | H10 | H9 | 119.1° | 118.9° |
| C5 | C6 | C8 | H14 | 180.0° | 169.0° |
| C5 | C6 | C8 | H13 | 60.1° | 72.6° |
| C6 | C7 | N2 | O1 | 179.5° | 180.0° |
| C7 | C6 | C8 | H | 119.7° | 118.1° |
| C7 | C6 | C8 | C9 | 176.6° | 169.1° |
| C7 | C6 | C5 | H10 | 51.0° | 62.1° |
| C7 | C6 | C5 | H9 | 68.4° | 56.8° |
| C7 | C6 | C8 | H14 | 56.6° | 70.0° |
| C7 | C6 | C8 | H13 | 63.3° | 48.4° |
| C6 | C7 | N2 | H12 | 179.5° | 0.1° |
| C6 | C7 | N2 | H11 | 0.5° | 180.0° |
| N2 | C7 | C6 | C8 | 122.6° | 176.3° |
| N2 | C7 | C6 | H | 3.0° | 58.2° |
| C7 | N2 | H12 | H11 | 180.0° | 179.9° |
| O1 | C7 | C6 | C8 | 57.9° | 3.7° |
| O1 | C7 | C6 | H | 177.4° | 121.8° |
| O1 | C7 | N2 | H12 | 0.0° | 180.0° |
| O1 | C7 | N2 | H11 | 180.0° | 0.0° |
| C6 | C8 | C9 | H14 | 120.1° | 120.9° |
| C6 | C8 | C9 | H13 | 120.1° | 120.8° |
| C6 | C8 | C9 | C10 | 97.8° | 91.1° |
| C6 | C8 | C9 | C11 | 28.2° | 22.5° |
| C8 | C6 | C5 | H10 | 177.3° | 176.9° |
| C8 | C6 | C5 | H9 | 57.9° | 64.2° |
| C6 | C8 | H14 | H13 | 119.8° | 118.4° |
| C6 | C8 | C9 | H1 | 114.6° | 125.3° |
| C8 | C9 | C10 | C11 | 106.0° | 110.3° |
| C8 | C9 | C10 | H1 | 147.4° | 143.0° |
| C8 | C9 | C11 | H1 | 142.5° | 147.3° |
| C8 | C9 | C11 | N1 | 1.6° | 4.9° |
| C9 | C8 | C6 | H | 56.9° | 72.8° |
| C9 | C8 | H14 | H13 | 119.8° | 118.2° |
| C8 | C9 | C10 | H15 | 144.6° | 142.4° |
| C8 | C9 | C10 | H16 | 3.4° | 2.8° |
| C8 | C9 | C11 | H2 | 143.5° | 147.3° |
| C9 | C10 | C11 | H15 | 109.4° | 107.5° |
| C9 | C10 | C11 | H16 | 109.4° | 107.5° |
| C10 | C9 | C11 | H1 | 106.4° | 107.5° |
| C9 | C10 | C11 | N1 | 110.7° | 106.7° |
| C10 | C9 | C8 | H14 | 142.2° | 148.0° |
| C10 | C9 | C8 | H13 | 22.3° | 29.7° |
| C9 | C10 | H15 | H16 | 144.9° | 145.8° |
| C10 | C9 | C11 | H2 | 105.5° | 107.5° |
| C10 | C11 | N1 | H2 | 143.7° | 147.4° |
| C11 | C10 | H15 | H16 | 144.8° | 145.7° |
| C9 | C11 | N1 | H2 | 145.1° | 142.7° |
| C11 | C9 | C8 | H14 | 148.3° | 143.4° |
| C11 | C9 | C8 | H13 | 91.9° | 98.3° |
| C11 | N1 | C5 | H10 | 151.7° | 159.4° |
| C11 | N1 | C5 | H9 | 88.9° | 81.8° |
| N1 | C11 | C10 | H15 | 139.9° | 145.8° |
| N1 | C11 | C10 | H16 | 1.3° | 0.8° |
| N1 | C11 | C9 | H1 | 144.2° | 142.4° |
| C2 | C12 | N3 | H17 | 180.0° | 179.9° |
| C2 | C12 | N3 | N | 0.0° | 0.1° |
| C12 | C2 | C3 | H8 | 19.9° | 149.9° |
| C12 | C2 | C3 | H7 | 100.3° | 30.0° |
| C12 | C2 | C1 | H6 | 179.3° | 180.0° |
| N3 | N | C1 | H6 | 179.3° | 180.0° |
| N | N3 | C12 | H17 | 180.0° | 180.0° |
| N3 | N | C | H4 | 0.0° | 90.0° |
| N3 | N | C | H3 | 120.0° | 30.0° |
| N3 | N | C | H5 | 120.0° | 149.9° |
| H10 | C5 | C6 | H | 65.9° | 56.1° |
| H9 | C5 | C6 | H | 174.7° | 174.9° |
| H | C6 | C8 | H14 | 63.1° | 48.1° |
| H | C6 | C8 | H13 | 177.0° | 166.5° |
| H14 | C8 | C9 | H1 | 5.4° | 4.3° |
| H13 | C8 | C9 | H1 | 125.3° | 114.0° |
| H15 | C10 | C9 | H1 | 2.8° | 0.6° |
| H15 | C10 | C11 | H2 | 3.9° | 1.0° |
| H16 | C10 | C9 | H1 | 144.0° | 145.8° |
| H16 | C10 | C11 | H2 | 145.0° | 146.1° |
| H1 | C9 | C11 | H2 | 1.0° | 0.1° |
| H4 | C | H3 | H5 | 120.0° | 120.0° |
