A1DXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.34Å | 1.33Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C11 | sing | 1.38Å | 1.39Å | |
| I1 | C15 | sing | 2.09Å | 2.10Å | |
| C11 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C9 | C10 | C5 | 120.5° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C10 | C5 | C6 | 119.4° | 120.0° |
| C10 | C5 | C4 | 121.8° | 120.0° |
| C5 | C10 | H10 | 119.8° | 120.0° |
| C6 | C5 | C4 | 118.8° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C4 | C3 | C2 | 104.7° | 101.7° |
| C3 | C4 | C5 | 116.1° | 110.2° |
| C3 | C4 | N1 | 101.6° | 105.4° |
| C4 | C3 | H4 | 110.7° | 110.9° |
| C4 | C3 | H3 | 110.7° | 111.0° |
| C3 | C4 | H5 | 107.5° | 110.3° |
| C3 | C2 | C1 | 102.2° | 104.2° |
| C3 | C2 | H1 | 111.2° | 110.5° |
| C3 | C2 | H2 | 111.3° | 110.5° |
| C2 | C3 | H4 | 110.6° | 110.8° |
| C2 | C3 | H3 | 110.7° | 111.2° |
| C5 | C4 | N1 | 115.0° | 110.1° |
| C5 | C4 | H5 | 107.7° | 110.3° |
| C4 | N1 | C1 | 114.7° | 111.3° |
| C4 | N1 | N2 | 121.1° | 124.4° |
| N1 | C4 | H5 | 108.6° | 110.4° |
| C2 | C1 | N1 | 109.1° | 110.1° |
| C2 | C1 | O1 | 124.5° | 124.9° |
| C1 | C2 | H1 | 111.3° | 110.5° |
| C1 | C2 | H2 | 111.2° | 110.5° |
| C1 | N1 | N2 | 124.1° | 124.4° |
| N1 | C1 | O1 | 126.4° | 124.9° |
| N1 | N2 | C11 | 122.5° | 120.0° |
| N1 | N2 | H11 | 106.1° | 120.0° |
| N2 | C11 | N3 | 118.9° | 120.9° |
| N2 | C11 | C16 | 121.6° | 120.9° |
| C11 | N2 | H11 | 106.1° | 120.0° |
| I1 | C15 | C16 | 127.3° | 126.6° |
| I1 | C15 | C14 | 124.5° | 126.6° |
| N3 | C11 | C16 | 119.6° | 118.3° |
| C11 | N3 | C12 | 119.3° | 121.1° |
| C11 | C16 | C15 | 138.9° | 135.1° |
| C11 | C16 | C13 | 114.5° | 118.7° |
| C16 | C15 | C14 | 108.3° | 106.8° |
| C15 | C16 | C13 | 106.6° | 106.3° |
| C15 | C14 | N5 | 107.9° | 109.8° |
| C15 | C14 | H14 | 126.0° | 125.1° |
| N3 | C12 | N4 | 128.0° | 122.7° |
| N3 | C12 | H12 | 116.0° | 118.7° |
| C16 | C13 | N5 | 106.6° | 107.2° |
| C16 | C13 | N4 | 126.5° | 118.5° |
| C14 | N5 | C13 | 110.6° | 110.0° |
| N5 | C14 | H14 | 126.1° | 125.1° |
| C14 | N5 | H13 | 124.7° | 124.9° |
| C12 | N4 | C13 | 112.1° | 120.7° |
| N4 | C12 | H12 | 116.0° | 118.6° |
| N5 | C13 | N4 | 126.9° | 134.3° |
| C13 | N5 | H13 | 124.7° | 125.0° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H4 | C3 | H3 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H8 | 180.0° | 179.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C8 | C9 | C10 | C5 | 0.5° | 0.4° |
| C8 | C9 | C10 | H10 | 179.5° | 179.7° |
| C9 | C8 | C7 | H7 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C9 | C10 | C5 | H10 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.6° | 0.1° |
| C9 | C10 | C5 | C4 | 179.6° | 179.8° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.5° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 179.7° |
| C10 | C5 | C6 | C4 | 179.1° | 179.9° |
| C10 | C5 | C4 | C3 | 81.2° | 106.1° |
| C10 | C5 | C4 | N1 | 37.2° | 138.0° |
| C10 | C5 | C4 | H5 | 158.4° | 15.9° |
| C10 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C10 | C9 | H9 | 179.5° | 179.9° |
| C6 | C5 | C4 | C3 | 99.8° | 74.0° |
| C6 | C5 | C4 | N1 | 141.9° | 41.9° |
| C6 | C5 | C10 | H10 | 179.4° | 180.0° |
| C6 | C5 | C4 | H5 | 20.7° | 164.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C4 | C3 | C2 | H4 | 119.2° | 118.0° |
| C4 | C3 | C2 | H3 | 119.2° | 118.2° |
| C3 | C4 | C5 | N1 | 118.4° | 115.9° |
| C3 | C4 | C5 | H5 | 120.4° | 122.0° |
| C3 | C4 | N1 | H5 | 113.1° | 119.1° |
| C4 | C3 | C2 | C1 | 25.8° | 24.8° |
| C3 | C4 | N1 | C1 | 17.7° | 17.4° |
| C3 | C4 | N1 | N2 | 163.7° | 163.0° |
| C4 | C3 | C2 | H1 | 144.6° | 93.9° |
| C4 | C3 | C2 | H2 | 93.0° | 143.5° |
| C4 | C3 | H4 | H3 | 122.2° | 123.8° |
| C2 | C3 | C4 | C5 | 151.8° | 144.4° |
| C2 | C3 | C4 | N1 | 26.3° | 25.7° |
| C3 | C2 | C1 | H1 | 118.8° | 118.7° |
| C3 | C2 | C1 | H2 | 118.8° | 118.7° |
| C3 | C2 | C1 | N1 | 16.0° | 16.0° |
| C3 | C2 | C1 | O1 | 163.5° | 163.7° |
| C3 | C2 | H1 | H2 | 123.4° | 122.6° |
| C2 | C3 | H4 | H3 | 122.2° | 124.0° |
| C2 | C3 | C4 | H5 | 87.7° | 93.6° |
| C5 | C4 | N1 | H5 | 120.7° | 122.0° |
| C5 | C4 | N1 | C1 | 143.9° | 136.3° |
| C5 | C4 | N1 | N2 | 37.5° | 44.1° |
| C4 | C5 | C10 | H10 | 0.4° | 0.1° |
| C5 | C4 | C3 | H4 | 32.6° | 97.7° |
| C5 | C4 | C3 | H3 | 89.0° | 26.1° |
| C4 | C5 | C6 | H6 | 0.6° | 0.0° |
| C4 | N1 | C1 | C2 | 1.2° | 0.8° |
| C4 | N1 | C1 | N2 | 178.6° | 179.6° |
| C4 | N1 | C1 | O1 | 179.4° | 179.5° |
| C4 | N1 | N2 | C11 | 105.8° | 75.6° |
| N1 | C4 | C3 | H4 | 92.9° | 143.5° |
| N1 | C4 | C3 | H3 | 145.5° | 92.7° |
| C4 | N1 | N2 | H11 | 16.0° | 104.4° |
| C2 | C1 | N1 | O1 | 179.4° | 179.7° |
| C2 | C1 | N1 | N2 | 179.8° | 179.6° |
| C1 | C2 | H1 | H2 | 123.3° | 122.6° |
| C1 | C2 | C3 | H4 | 93.4° | 142.8° |
| C1 | C2 | C3 | H3 | 145.1° | 93.4° |
| C1 | N1 | N2 | C11 | 72.8° | 103.9° |
| N1 | C1 | C2 | H1 | 134.8° | 102.7° |
| N1 | C1 | C2 | H2 | 102.8° | 134.8° |
| C1 | N1 | C4 | H5 | 95.4° | 101.7° |
| C1 | N1 | N2 | H11 | 165.5° | 76.1° |
| N2 | N1 | C1 | O1 | 0.8° | 0.1° |
| N1 | N2 | C11 | H11 | 121.8° | 180.0° |
| N1 | N2 | C11 | N3 | 4.5° | 6.3° |
| N1 | N2 | C11 | C16 | 175.5° | 173.7° |
| N2 | N1 | C4 | H5 | 83.2° | 77.9° |
| O1 | C1 | C2 | H1 | 44.6° | 77.6° |
| O1 | C1 | C2 | H2 | 77.7° | 44.9° |
| N2 | C11 | N3 | C16 | 180.0° | 180.0° |
| N2 | C11 | C16 | C15 | 0.4° | 0.0° |
| N2 | C11 | N3 | C12 | 179.9° | 180.0° |
| N2 | C11 | C16 | C13 | 179.7° | 180.0° |
| I1 | C15 | C16 | C11 | 0.6° | 0.0° |
| I1 | C15 | C16 | C14 | 179.3° | 180.0° |
| I1 | C15 | C16 | C13 | 179.9° | 180.0° |
| I1 | C15 | C14 | N5 | 179.8° | 180.0° |
| I1 | C15 | C14 | H14 | 0.2° | 0.0° |
| N3 | C11 | C16 | C15 | 179.6° | 180.0° |
| N3 | C11 | C16 | C13 | 0.4° | 0.0° |
| C11 | N3 | C12 | N4 | 0.0° | 0.2° |
| C11 | N3 | C12 | H12 | 180.0° | 179.7° |
| N3 | C11 | N2 | H11 | 117.3° | 173.7° |
| C11 | C16 | C15 | C13 | 179.3° | 180.0° |
| C11 | C16 | C15 | C14 | 179.8° | 179.9° |
| C16 | C11 | N3 | C12 | 0.1° | 0.0° |
| C11 | C16 | C13 | N5 | 179.9° | 179.9° |
| C11 | C16 | C13 | N4 | 0.5° | 0.2° |
| C16 | C11 | N2 | H11 | 62.7° | 6.4° |
| C16 | C15 | C14 | N5 | 0.9° | 0.0° |
| C15 | C16 | C13 | N5 | 0.4° | 0.0° |
| C15 | C16 | C13 | N4 | 179.9° | 179.8° |
| C16 | C15 | C14 | H14 | 179.1° | 180.0° |
| C14 | C15 | C16 | C13 | 0.8° | 0.0° |
| C15 | C14 | N5 | H14 | 180.0° | 180.0° |
| C15 | C14 | N5 | C13 | 0.6° | 0.0° |
| C15 | C14 | N5 | H13 | 179.3° | 179.6° |
| N3 | C12 | N4 | H12 | 180.0° | 179.5° |
| N3 | C12 | N4 | C13 | 0.2° | 0.5° |
| C16 | C13 | N5 | C14 | 0.1° | 0.1° |
| C16 | C13 | N4 | C12 | 0.4° | 0.5° |
| C16 | C13 | N5 | N4 | 179.5° | 179.8° |
| C16 | C13 | N5 | H13 | 179.9° | 179.7° |
| C14 | N5 | C13 | H13 | 180.0° | 179.6° |
| C14 | N5 | C13 | N4 | 179.4° | 179.8° |
| C12 | N4 | C13 | N5 | 179.9° | 179.7° |
| C13 | N5 | C14 | H14 | 179.4° | 179.9° |
| C13 | N4 | C12 | H12 | 179.8° | 179.9° |
| N4 | C13 | N5 | H13 | 0.6° | 0.2° |
| H10 | C10 | C9 | H9 | 0.5° | 0.2° |
| H14 | C14 | N5 | H13 | 0.7° | 0.3° |
| H1 | C2 | C3 | H4 | 25.4° | 24.1° |
| H1 | C2 | C3 | H3 | 96.1° | 147.9° |
| H2 | C2 | C3 | H4 | 147.8° | 98.5° |
| H2 | C2 | C3 | H3 | 26.3° | 25.3° |
| H4 | C3 | C4 | H5 | 153.1° | 24.3° |
| H3 | C3 | C4 | H5 | 31.6° | 148.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.2° |
| H8 | C8 | C9 | H9 | 0.3° | 0.5° |
