A1B44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| O | C3 | doub | 1.21Å | 1.21Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C4 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N3 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C5 | sing | 1.54Å | 1.55Å | |
| N2 | C7 | sing | 1.48Å | 1.47Å | |
| C8 | C1 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 118.0° | 125.5° |
| C | N | C13 | 127.8° | 125.4° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.4° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | N1 | C1 | 106.5° | 110.2° |
| N1 | N | C13 | 111.6° | 109.1° |
| N1 | C1 | C2 | 120.4° | 126.2° |
| N1 | C1 | C8 | 111.1° | 107.7° |
| C1 | C2 | C3 | 112.6° | 109.5° |
| C2 | C1 | C8 | 128.4° | 126.1° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C1 | C2 | H3 | 108.7° | 109.5° |
| C2 | C3 | O | 122.2° | 120.0° |
| C2 | C3 | N2 | 115.6° | 120.0° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C3 | C2 | H3 | 108.7° | 109.5° |
| O | C3 | N2 | 122.1° | 120.0° |
| C3 | N2 | C4 | 128.3° | 134.4° |
| C3 | N2 | C7 | 130.3° | 134.5° |
| N2 | C4 | C5 | 87.2° | 86.1° |
| C4 | N2 | C7 | 94.3° | 91.0° |
| N2 | C4 | H6 | 114.7° | 113.8° |
| N2 | C4 | H5 | 114.7° | 113.9° |
| C4 | C5 | C6 | 114.9° | 113.8° |
| C4 | C5 | C7 | 88.0° | 86.3° |
| C5 | C4 | H6 | 114.7° | 113.7° |
| C5 | C4 | H5 | 114.7° | 113.7° |
| C4 | C5 | H7 | 110.8° | 113.8° |
| C5 | C6 | N3 | 115.8° | 120.0° |
| C5 | C6 | O1 | 121.2° | 120.0° |
| C6 | C5 | C7 | 119.2° | 113.7° |
| C6 | C5 | H7 | 111.2° | 112.9° |
| N3 | C6 | O1 | 123.0° | 120.0° |
| C6 | N3 | H9 | 120.0° | 120.0° |
| C6 | N3 | H8 | 120.0° | 120.0° |
| C5 | C7 | N2 | 87.1° | 86.1° |
| C7 | C5 | H7 | 110.8° | 113.8° |
| C5 | C7 | H11 | 114.7° | 113.8° |
| C5 | C7 | H10 | 114.8° | 113.8° |
| N2 | C7 | H11 | 114.8° | 113.8° |
| N2 | C7 | H10 | 114.7° | 113.9° |
| C1 | C8 | C9 | 136.3° | 134.0° |
| C1 | C8 | C13 | 104.4° | 106.3° |
| C8 | C9 | C10 | 119.5° | 119.6° |
| C9 | C8 | C13 | 119.3° | 119.7° |
| C8 | C9 | H12 | 120.3° | 120.2° |
| C9 | C10 | C11 | 120.6° | 120.6° |
| C9 | C10 | H13 | 119.7° | 119.7° |
| C10 | C9 | H12 | 120.3° | 120.2° |
| C10 | C11 | C12 | 120.8° | 120.8° |
| C11 | C10 | H13 | 119.7° | 119.7° |
| C10 | C11 | H14 | 119.6° | 119.6° |
| C11 | C12 | C13 | 118.4° | 119.8° |
| C11 | C12 | H15 | 120.8° | 120.1° |
| C12 | C11 | H14 | 119.6° | 119.6° |
| C12 | C13 | C8 | 121.4° | 119.4° |
| C12 | C13 | N | 132.1° | 133.9° |
| C13 | C12 | H15 | 120.8° | 120.1° |
| C8 | C13 | N | 106.4° | 106.7° |
| H9 | N3 | H8 | 120.0° | 120.1° |
| H6 | C4 | H5 | 109.5° | 113.0° |
| H11 | C7 | H10 | 109.5° | 113.0° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C13 | 163.2° | 179.9° |
| C | N | N1 | C1 | 160.6° | 180.0° |
| C | N | C13 | C12 | 20.7° | 0.1° |
| C | N | C13 | C8 | 159.2° | 180.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 175.8° | 180.0° |
| N | N1 | C1 | C8 | 2.1° | 0.0° |
| N1 | N | C13 | C12 | 178.2° | 179.9° |
| N1 | N | C13 | C8 | 2.0° | 0.0° |
| N1 | N | C | H1 | 0.0° | 90.0° |
| N1 | N | C | H | 120.0° | 150.0° |
| N1 | N | C | H2 | 120.0° | 30.0° |
| N1 | C1 | C2 | C8 | 177.5° | 180.0° |
| N1 | C1 | C2 | C3 | 28.7° | 90.0° |
| N1 | C1 | C8 | C9 | 178.8° | 179.9° |
| N1 | C1 | C8 | C13 | 0.9° | 0.0° |
| C1 | N1 | N | C13 | 2.6° | 0.0° |
| N1 | C1 | C2 | H4 | 91.7° | 30.0° |
| N1 | C1 | C2 | H3 | 149.2° | 150.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | H3 | 120.5° | 120.0° |
| C1 | C2 | C3 | O | 79.9° | 0.0° |
| C1 | C2 | C3 | N2 | 102.2° | 180.0° |
| C2 | C1 | C8 | C9 | 3.5° | 0.1° |
| C2 | C1 | C8 | C13 | 176.8° | 180.0° |
| C1 | C2 | H4 | H3 | 118.6° | 120.0° |
| C2 | C3 | O | N2 | 177.8° | 180.0° |
| C2 | C3 | N2 | C4 | 24.1° | 180.0° |
| C2 | C3 | N2 | C7 | 166.6° | 0.0° |
| C3 | C2 | C1 | C8 | 148.8° | 90.0° |
| C3 | C2 | H4 | H3 | 118.5° | 120.0° |
| O | C3 | N2 | C4 | 157.9° | 0.1° |
| O | C3 | N2 | C7 | 15.4° | 180.0° |
| O | C3 | C2 | H4 | 159.7° | 120.0° |
| O | C3 | C2 | H3 | 40.6° | 120.0° |
| C3 | N2 | C4 | C7 | 152.2° | 179.9° |
| C3 | N2 | C4 | C5 | 137.8° | 155.4° |
| C3 | N2 | C7 | C5 | 137.0° | 155.4° |
| C3 | N2 | C4 | H6 | 21.8° | 90.3° |
| C3 | N2 | C4 | H5 | 106.2° | 41.1° |
| C3 | N2 | C7 | H11 | 21.0° | 41.1° |
| C3 | N2 | C7 | H10 | 107.0° | 90.3° |
| N2 | C3 | C2 | H4 | 18.3° | 60.0° |
| N2 | C3 | C2 | H3 | 137.3° | 60.0° |
| N2 | C4 | C5 | H6 | 116.0° | 114.3° |
| N2 | C4 | C5 | H5 | 116.0° | 114.4° |
| N2 | C4 | C5 | C6 | 135.0° | 138.0° |
| C4 | N2 | C7 | C5 | 14.4° | 24.6° |
| N2 | C4 | H6 | H5 | 130.6° | 131.9° |
| N2 | C4 | C5 | H7 | 97.9° | 90.8° |
| C4 | N2 | C7 | H11 | 130.3° | 139.0° |
| C4 | N2 | C7 | H10 | 101.6° | 89.7° |
| C4 | C5 | C6 | C7 | 102.4° | 96.7° |
| C4 | C5 | C6 | H7 | 126.9° | 131.6° |
| C4 | C5 | C6 | N3 | 144.4° | 180.0° |
| C4 | C5 | C6 | O1 | 34.9° | 0.1° |
| C4 | C5 | C7 | H7 | 111.5° | 114.4° |
| C5 | C4 | H6 | H5 | 130.6° | 131.6° |
| C4 | C5 | C7 | H11 | 129.6° | 137.9° |
| C4 | C5 | C7 | H10 | 102.4° | 90.8° |
| C5 | C6 | N3 | O1 | 179.2° | 179.9° |
| C6 | C5 | C7 | H7 | 130.9° | 131.2° |
| C6 | C5 | C7 | N2 | 131.1° | 138.0° |
| C5 | C6 | N3 | H9 | 179.2° | 0.0° |
| C5 | C6 | N3 | H8 | 0.8° | 180.0° |
| C6 | C5 | C4 | H6 | 108.9° | 23.6° |
| C6 | C5 | C4 | H5 | 19.0° | 107.6° |
| C6 | C5 | C7 | H11 | 112.9° | 107.7° |
| C6 | C5 | C7 | H10 | 15.2° | 23.6° |
| N3 | C6 | C5 | C7 | 113.3° | 83.3° |
| C6 | N3 | H9 | H8 | 180.0° | 180.0° |
| N3 | C6 | C5 | H7 | 17.5° | 48.3° |
| O1 | C6 | C5 | C7 | 67.5° | 96.8° |
| O1 | C6 | N3 | H9 | 0.0° | 180.0° |
| O1 | C6 | N3 | H8 | 180.0° | 0.1° |
| O1 | C6 | C5 | H7 | 161.8° | 131.6° |
| C5 | C7 | N2 | H11 | 116.0° | 114.4° |
| C5 | C7 | N2 | H10 | 116.0° | 114.3° |
| C7 | C5 | C4 | H6 | 129.6° | 90.7° |
| C7 | C5 | C4 | H5 | 102.4° | 138.0° |
| C5 | C7 | H11 | H10 | 130.7° | 131.7° |
| C7 | N2 | C4 | H6 | 130.4° | 89.6° |
| C7 | N2 | C4 | H5 | 101.6° | 138.9° |
| N2 | C7 | C5 | H7 | 97.9° | 90.8° |
| N2 | C7 | H11 | H10 | 130.7° | 131.8° |
| C1 | C8 | C9 | C13 | 179.7° | 179.9° |
| C1 | C8 | C9 | C10 | 179.3° | 179.9° |
| C1 | C8 | C13 | C12 | 179.5° | 180.0° |
| C1 | C8 | C13 | N | 0.7° | 0.0° |
| C8 | C1 | C2 | H4 | 90.8° | 150.0° |
| C8 | C1 | C2 | H3 | 28.3° | 30.0° |
| C1 | C8 | C9 | H12 | 0.7° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C9 | C8 | C13 | N | 179.6° | 179.9° |
| C8 | C9 | C10 | H13 | 179.9° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C8 | C13 | 0.4° | 0.0° |
| C9 | C10 | C11 | H14 | 179.6° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | H15 | 179.5° | 179.9° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C11 | C12 | C13 | N | 180.0° | 179.9° |
| C12 | C11 | C10 | H13 | 179.6° | 180.0° |
| C12 | C13 | C8 | N | 179.8° | 179.9° |
| C13 | C12 | C11 | H14 | 179.5° | 179.9° |
| C8 | C13 | C12 | H15 | 179.9° | 180.0° |
| C13 | C8 | C9 | H12 | 179.6° | 180.0° |
| C13 | N | C | H1 | 160.1° | 89.9° |
| C13 | N | C | H | 40.1° | 30.1° |
| C13 | N | C | H2 | 79.9° | 150.0° |
| N | C13 | C12 | H15 | 0.0° | 0.1° |
| H6 | C4 | C5 | H7 | 18.1° | 154.9° |
| H5 | C4 | C5 | H7 | 146.1° | 23.6° |
| H7 | C5 | C7 | H11 | 18.0° | 23.5° |
| H7 | C5 | C7 | H10 | 146.1° | 154.8° |
| H13 | C10 | C11 | H14 | 0.4° | 0.1° |
| H13 | C10 | C9 | H12 | 0.1° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H15 | C12 | C11 | H14 | 0.5° | 0.1° |
