A1AJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | N1 | sing | 1.38Å | 1.36Å | |
| C8 | N2 | doub | 1.33Å | 1.31Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 122.5° | 120.4° |
| C | C1 | N5 | 116.3° | 120.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 117.2° | 118.4° |
| C2 | C1 | N5 | 121.2° | 119.1° |
| C1 | C2 | H4 | 121.4° | 120.8° |
| C2 | C3 | N | 122.9° | 119.1° |
| C2 | C3 | H5 | 118.5° | 120.5° |
| C3 | C2 | H4 | 121.4° | 120.8° |
| C3 | N | C4 | 115.7° | 120.8° |
| N | C3 | H5 | 118.5° | 120.4° |
| N | C4 | C5 | 118.3° | 119.1° |
| N | C4 | N5 | 125.9° | 121.7° |
| C4 | C5 | C6 | 112.7° | 109.6° |
| C4 | C5 | C15 | 108.5° | 109.5° |
| C5 | C4 | N5 | 115.7° | 119.1° |
| C4 | C5 | H6 | 108.8° | 109.5° |
| C5 | C6 | C7 | 109.7° | 109.3° |
| C6 | C5 | C15 | 109.9° | 109.2° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| C6 | C7 | N1 | 108.0° | 109.5° |
| C7 | C6 | H7 | 109.4° | 109.5° |
| C7 | C6 | H8 | 109.4° | 109.5° |
| C6 | C7 | H10 | 109.8° | 109.5° |
| C6 | C7 | H9 | 109.8° | 109.4° |
| C7 | N1 | C8 | 125.1° | 111.0° |
| C7 | N1 | C14 | 113.3° | 111.2° |
| N1 | C7 | H10 | 109.9° | 109.5° |
| N1 | C7 | H9 | 109.8° | 109.5° |
| N1 | C8 | N2 | 113.1° | 120.8° |
| N1 | C8 | C13 | 127.2° | 120.9° |
| C8 | N1 | C14 | 121.6° | 111.0° |
| C8 | N2 | C9 | 117.4° | 121.0° |
| N2 | C8 | C13 | 119.6° | 118.3° |
| N2 | C9 | N3 | 129.9° | 122.7° |
| N2 | C9 | H11 | 115.1° | 118.6° |
| C9 | N3 | C10 | 111.3° | 120.7° |
| N3 | C9 | H11 | 115.0° | 118.7° |
| N3 | C10 | N4 | 126.1° | 134.2° |
| N3 | C10 | C13 | 125.5° | 118.5° |
| C10 | N4 | C11 | 108.0° | 110.0° |
| N4 | C10 | C13 | 108.4° | 107.2° |
| C10 | N4 | H | 126.0° | 125.1° |
| N4 | C11 | C12 | 110.6° | 109.9° |
| N4 | C11 | H12 | 124.7° | 125.1° |
| C11 | N4 | H | 126.0° | 125.0° |
| C11 | C12 | C13 | 106.7° | 106.8° |
| C11 | C12 | H13 | 126.7° | 126.6° |
| C12 | C11 | H12 | 124.7° | 125.1° |
| C12 | C13 | C8 | 137.5° | 135.1° |
| C12 | C13 | C10 | 106.3° | 106.2° |
| C13 | C12 | H13 | 126.7° | 126.6° |
| C8 | C13 | C10 | 116.1° | 118.7° |
| N1 | C14 | C15 | 109.5° | 109.5° |
| N1 | C14 | H14 | 109.5° | 109.5° |
| N1 | C14 | H15 | 109.4° | 109.4° |
| C14 | C15 | C5 | 111.3° | 109.3° |
| C14 | C15 | H16 | 109.0° | 109.5° |
| C14 | C15 | H17 | 109.0° | 109.5° |
| C15 | C14 | H14 | 109.5° | 109.5° |
| C15 | C14 | H15 | 109.4° | 109.5° |
| C15 | C5 | H6 | 108.4° | 109.6° |
| C5 | C15 | H16 | 109.0° | 109.5° |
| C5 | C15 | H17 | 109.0° | 109.5° |
| C4 | N5 | C1 | 117.0° | 120.9° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N5 | 178.2° | 179.6° |
| C | C1 | C2 | C3 | 174.3° | 180.0° |
| C | C1 | N5 | C4 | 174.6° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 5.6° | 0.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | N | 0.9° | 0.2° |
| C2 | C1 | N5 | C4 | 3.7° | 0.4° |
| C2 | C1 | C | H1 | 178.2° | 90.0° |
| C2 | C1 | C | H2 | 58.2° | 150.0° |
| C2 | C1 | C | H3 | 61.7° | 30.0° |
| C1 | C2 | C3 | H5 | 179.1° | 179.8° |
| C2 | C3 | N | H5 | 180.0° | 180.0° |
| C2 | C3 | N | C4 | 1.9° | 0.1° |
| C3 | C2 | C1 | N5 | 3.8° | 0.5° |
| C3 | N | C4 | C5 | 179.0° | 179.7° |
| C3 | N | C4 | N5 | 2.2° | 0.1° |
| N | C3 | C2 | H4 | 179.1° | 179.8° |
| N | C4 | C5 | N5 | 177.2° | 179.8° |
| N | C4 | C5 | C6 | 36.7° | 60.2° |
| N | C4 | C5 | C15 | 85.3° | 59.5° |
| N | C4 | N5 | C1 | 0.6° | 0.2° |
| N | C4 | C5 | H6 | 157.0° | 179.7° |
| C4 | N | C3 | H5 | 178.1° | 179.9° |
| C4 | C5 | C6 | C15 | 121.2° | 119.9° |
| C4 | C5 | C6 | H6 | 120.5° | 120.1° |
| C4 | C5 | C6 | C7 | 177.4° | 177.5° |
| C4 | C5 | C15 | C14 | 177.1° | 177.6° |
| C4 | C5 | C15 | H6 | 118.0° | 120.2° |
| C5 | C4 | N5 | C1 | 176.3° | 180.0° |
| C4 | C5 | C6 | H7 | 62.6° | 62.5° |
| C4 | C5 | C6 | H8 | 57.4° | 57.6° |
| C4 | C5 | C15 | H16 | 62.7° | 57.7° |
| C4 | C5 | C15 | H17 | 56.8° | 62.5° |
| C5 | C6 | C7 | H7 | 120.0° | 120.0° |
| C5 | C6 | C7 | H8 | 120.0° | 119.9° |
| C5 | C6 | C7 | N1 | 59.8° | 59.1° |
| C6 | C5 | C15 | C14 | 53.4° | 57.7° |
| C6 | C5 | C15 | H6 | 118.3° | 119.9° |
| C6 | C5 | C4 | N5 | 146.1° | 119.9° |
| C5 | C6 | H7 | H8 | 119.9° | 120.0° |
| C5 | C6 | C7 | H10 | 59.9° | 179.2° |
| C5 | C6 | C7 | H9 | 179.6° | 60.8° |
| C6 | C5 | C15 | H16 | 173.6° | 62.3° |
| C6 | C5 | C15 | H17 | 66.9° | 177.6° |
| C6 | C7 | N1 | H10 | 119.8° | 120.1° |
| C6 | C7 | N1 | H9 | 119.8° | 119.9° |
| C6 | C7 | N1 | C8 | 116.4° | 174.2° |
| C6 | C7 | N1 | C14 | 63.2° | 61.7° |
| C7 | C6 | C5 | C15 | 56.2° | 57.6° |
| C7 | C6 | C5 | H6 | 62.1° | 62.3° |
| C7 | C6 | H7 | H8 | 119.9° | 120.1° |
| C6 | C7 | H10 | H9 | 120.7° | 119.9° |
| C7 | N1 | C8 | C14 | 179.6° | 124.2° |
| C7 | N1 | C8 | N2 | 168.4° | 124.3° |
| C7 | N1 | C8 | C13 | 14.4° | 55.7° |
| C7 | N1 | C14 | C15 | 60.3° | 61.7° |
| N1 | C7 | C6 | H7 | 179.9° | 179.1° |
| N1 | C7 | C6 | H8 | 60.2° | 60.8° |
| N1 | C7 | H10 | H9 | 120.7° | 120.0° |
| C7 | N1 | C14 | H14 | 59.7° | 58.3° |
| C7 | N1 | C14 | H15 | 179.7° | 178.3° |
| N1 | C8 | N2 | C13 | 177.4° | 180.0° |
| N1 | C8 | N2 | C9 | 176.9° | 180.0° |
| N1 | C8 | C13 | C12 | 4.7° | 0.0° |
| N1 | C8 | C13 | C10 | 179.9° | 179.9° |
| C8 | N1 | C14 | C15 | 119.3° | 174.2° |
| C8 | N1 | C7 | H10 | 123.8° | 54.1° |
| C8 | N1 | C7 | H9 | 3.3° | 65.9° |
| C8 | N1 | C14 | H14 | 120.7° | 65.8° |
| C8 | N1 | C14 | H15 | 0.7° | 54.2° |
| C8 | N2 | C9 | N3 | 5.7° | 0.0° |
| N2 | C8 | C13 | C12 | 172.3° | 180.0° |
| N2 | C8 | C13 | C10 | 2.9° | 0.1° |
| N2 | C8 | N1 | C14 | 12.0° | 0.0° |
| C8 | N2 | C9 | H11 | 174.3° | 180.0° |
| N2 | C9 | N3 | H11 | 180.0° | 179.9° |
| N2 | C9 | N3 | C10 | 2.0° | 0.1° |
| C9 | N2 | C8 | C13 | 5.6° | 0.0° |
| C9 | N3 | C10 | N4 | 177.2° | 180.0° |
| C9 | N3 | C10 | C13 | 1.4° | 0.1° |
| N3 | C10 | N4 | C13 | 178.8° | 179.9° |
| N3 | C10 | N4 | C11 | 177.9° | 179.9° |
| N3 | C10 | C13 | C12 | 177.5° | 180.0° |
| N3 | C10 | C13 | C8 | 0.9° | 0.1° |
| N3 | C10 | N4 | H | 2.1° | 0.0° |
| C10 | N3 | C9 | H11 | 178.0° | 180.0° |
| C10 | N4 | C11 | H | 180.0° | 180.0° |
| C10 | N4 | C11 | C12 | 0.2° | 0.0° |
| N4 | C10 | C13 | C12 | 1.2° | 0.0° |
| N4 | C10 | C13 | C8 | 177.9° | 180.0° |
| C10 | N4 | C11 | H12 | 179.8° | 180.0° |
| N4 | C11 | C12 | H12 | 180.0° | 180.0° |
| N4 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | N4 | C10 | C13 | 0.9° | 0.0° |
| N4 | C11 | C12 | H13 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 176.6° | 179.9° |
| C11 | C12 | C13 | C10 | 1.1° | 0.0° |
| C12 | C11 | N4 | H | 179.8° | 180.0° |
| C12 | C13 | C8 | C10 | 175.2° | 179.9° |
| C13 | C12 | C11 | H12 | 179.4° | 180.0° |
| C13 | C8 | N1 | C14 | 165.3° | 180.0° |
| C8 | C13 | C12 | H13 | 3.4° | 0.0° |
| C10 | C13 | C12 | H13 | 178.9° | 180.0° |
| C13 | C10 | N4 | H | 179.1° | 180.0° |
| N1 | C14 | C15 | H14 | 120.0° | 120.0° |
| N1 | C14 | C15 | H15 | 120.0° | 120.0° |
| N1 | C14 | C15 | C5 | 54.0° | 59.2° |
| C14 | N1 | C7 | H10 | 56.5° | 178.2° |
| C14 | N1 | C7 | H9 | 177.0° | 58.2° |
| N1 | C14 | C15 | H16 | 174.3° | 60.8° |
| N1 | C14 | C15 | H17 | 66.2° | 179.2° |
| N1 | C14 | H14 | H15 | 120.0° | 119.9° |
| C14 | C15 | C5 | H16 | 120.3° | 119.9° |
| C14 | C15 | C5 | H17 | 120.3° | 119.9° |
| C14 | C15 | C5 | H6 | 65.0° | 62.3° |
| C14 | C15 | H16 | H17 | 119.2° | 120.0° |
| C15 | C14 | H14 | H15 | 120.0° | 120.0° |
| C15 | C5 | C4 | N5 | 91.9° | 120.4° |
| C15 | C5 | C6 | H7 | 176.2° | 177.6° |
| C15 | C5 | C6 | H8 | 63.8° | 62.3° |
| C5 | C15 | H16 | H17 | 119.2° | 120.1° |
| C5 | C15 | C14 | H14 | 66.0° | 60.8° |
| C5 | C15 | C14 | H15 | 174.0° | 179.2° |
| N5 | C4 | C5 | H6 | 25.8° | 0.2° |
| N5 | C1 | C | H1 | 0.0° | 90.4° |
| N5 | C1 | C | H2 | 120.0° | 29.6° |
| N5 | C1 | C | H3 | 120.0° | 149.6° |
| N5 | C1 | C2 | H4 | 176.2° | 180.0° |
| H6 | C5 | C6 | H7 | 57.9° | 57.7° |
| H6 | C5 | C6 | H8 | 177.8° | 177.7° |
| H6 | C5 | C15 | H16 | 55.3° | 177.8° |
| H6 | C5 | C15 | H17 | 174.8° | 57.7° |
| H7 | C6 | C7 | H10 | 60.1° | 60.8° |
| H7 | C6 | C7 | H9 | 60.4° | 59.1° |
| H8 | C6 | C7 | H10 | 179.9° | 59.3° |
| H8 | C6 | C7 | H9 | 59.6° | 179.2° |
| H16 | C15 | C14 | H14 | 54.3° | 179.2° |
| H16 | C15 | C14 | H15 | 65.7° | 59.2° |
| H17 | C15 | C14 | H14 | 173.8° | 59.2° |
| H17 | C15 | C14 | H15 | 53.8° | 60.9° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.9° | 0.2° |
| H13 | C12 | C11 | H12 | 0.5° | 0.0° |
| H12 | C11 | N4 | H | 0.2° | 0.0° |
