A1DX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C11 | C10 | sing | 1.55Å | 1.51Å | |
| C12 | O3 | sing | 1.44Å | 1.42Å | |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| O3 | C9 | sing | 1.44Å | 1.42Å | |
| C9 | C8 | sing | 1.51Å | 1.54Å | |
| O2 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C7 | sing | 1.40Å | 1.41Å | |
| C7 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.46Å | 1.44Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 103.2° | 104.2° |
| C11 | C12 | O3 | 103.3° | 107.3° |
| C12 | C11 | H12 | 111.0° | 110.5° |
| C12 | C11 | H11 | 111.0° | 110.5° |
| C11 | C12 | H13 | 111.0° | 109.9° |
| C11 | C12 | H14 | 111.0° | 109.9° |
| C11 | C10 | C9 | 102.1° | 102.1° |
| C10 | C11 | H12 | 111.0° | 110.5° |
| C10 | C11 | H11 | 111.0° | 110.5° |
| C11 | C10 | H9 | 111.3° | 110.9° |
| C11 | C10 | H10 | 111.3° | 110.9° |
| C12 | O3 | C9 | 111.2° | 107.0° |
| O3 | C12 | H13 | 111.0° | 109.9° |
| O3 | C12 | H14 | 111.0° | 109.9° |
| C10 | C9 | O3 | 106.1° | 103.5° |
| C10 | C9 | C8 | 112.9° | 110.6° |
| C9 | C10 | H9 | 111.2° | 111.0° |
| C9 | C10 | H10 | 111.3° | 111.0° |
| C10 | C9 | H8 | 108.7° | 110.6° |
| O3 | C9 | C8 | 110.0° | 110.6° |
| O3 | C9 | H8 | 110.3° | 110.8° |
| C9 | C8 | O2 | 120.8° | 120.0° |
| C9 | C8 | N2 | 114.6° | 120.0° |
| C8 | C9 | H8 | 108.7° | 110.5° |
| O2 | C8 | N2 | 124.6° | 120.0° |
| C8 | N2 | C7 | 129.9° | 120.0° |
| C8 | N2 | H7 | 115.0° | 120.0° |
| N2 | C7 | C13 | 118.7° | 120.1° |
| N2 | C7 | C6 | 121.2° | 120.1° |
| C7 | N2 | H7 | 115.0° | 120.0° |
| C13 | C7 | C6 | 120.0° | 119.9° |
| C7 | C13 | C3 | 119.9° | 119.9° |
| C7 | C13 | H15 | 120.0° | 120.1° |
| C7 | C6 | C5 | 120.3° | 119.9° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C13 | C3 | C2 | 119.6° | 120.0° |
| C13 | C3 | C4 | 119.7° | 120.1° |
| C3 | C13 | H15 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C3 | C2 | N1 | 110.8° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.4° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C2 | N1 | C1 | 124.6° | 120.0° |
| N1 | C2 | H3 | 109.1° | 109.5° |
| N1 | C2 | H2 | 109.1° | 109.5° |
| C2 | N1 | H1 | 117.7° | 120.0° |
| O1 | C1 | N1 | 123.8° | 120.0° |
| O1 | C1 | C14 | 122.1° | 120.0° |
| N1 | C1 | C14 | 114.0° | 120.0° |
| C1 | N1 | H1 | 117.7° | 120.0° |
| C1 | C14 | N3 | 118.9° | 120.9° |
| C1 | C14 | C19 | 121.8° | 120.9° |
| N3 | C14 | C19 | 119.3° | 118.2° |
| C14 | N3 | C15 | 119.3° | 121.1° |
| C14 | C19 | C18 | 137.8° | 135.2° |
| C14 | C19 | C16 | 114.6° | 118.6° |
| C19 | C18 | C17 | 106.5° | 106.9° |
| C18 | C19 | C16 | 107.5° | 106.2° |
| C19 | C18 | H19 | 126.7° | 126.6° |
| C18 | C17 | N5 | 109.3° | 109.9° |
| C17 | C18 | H19 | 126.7° | 126.5° |
| C18 | C17 | H18 | 125.4° | 125.1° |
| N3 | C15 | N4 | 128.1° | 122.8° |
| N3 | C15 | H16 | 116.0° | 118.5° |
| C19 | C16 | N5 | 106.7° | 107.0° |
| C19 | C16 | N4 | 126.5° | 118.5° |
| C17 | N5 | C16 | 109.9° | 110.0° |
| N5 | C17 | H18 | 125.4° | 125.0° |
| C17 | N5 | H17 | 125.1° | 124.9° |
| C15 | N4 | C16 | 112.1° | 120.8° |
| N4 | C15 | H16 | 116.0° | 118.6° |
| N5 | C16 | N4 | 126.8° | 134.5° |
| C16 | N5 | H17 | 125.0° | 125.0° |
| H12 | C11 | H11 | 109.5° | 110.5° |
| H13 | C12 | H14 | 109.5° | 110.0° |
| H9 | C10 | H10 | 109.5° | 110.8° |
| H3 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H12 | 119.0° | 118.7° |
| C12 | C11 | C10 | H11 | 119.0° | 118.7° |
| C11 | C12 | O3 | H13 | 119.0° | 119.4° |
| C11 | C12 | O3 | H14 | 119.0° | 119.4° |
| C12 | C11 | C10 | C9 | 33.8° | 20.9° |
| C11 | C12 | O3 | C9 | 26.0° | 26.5° |
| C12 | C11 | H12 | H11 | 122.9° | 122.6° |
| C11 | C12 | H13 | H14 | 122.8° | 121.1° |
| C12 | C11 | C10 | H9 | 152.6° | 97.4° |
| C12 | C11 | C10 | H10 | 85.0° | 139.1° |
| C10 | C11 | C12 | O3 | 37.1° | 2.0° |
| C11 | C10 | C9 | H9 | 118.8° | 118.2° |
| C11 | C10 | C9 | H10 | 118.8° | 118.2° |
| C11 | C10 | C9 | O3 | 19.0° | 37.0° |
| C11 | C10 | C9 | C8 | 101.7° | 155.5° |
| C10 | C11 | H12 | H11 | 122.9° | 122.6° |
| C10 | C11 | C12 | H13 | 82.0° | 117.4° |
| C10 | C11 | C12 | H14 | 156.1° | 121.5° |
| C11 | C10 | H9 | H10 | 123.4° | 123.6° |
| C11 | C10 | C9 | H8 | 137.6° | 81.7° |
| C12 | O3 | C9 | C10 | 4.4° | 40.1° |
| C12 | O3 | C9 | C8 | 126.8° | 158.6° |
| O3 | C12 | C11 | H12 | 81.9° | 116.7° |
| O3 | C12 | C11 | H11 | 156.0° | 120.7° |
| O3 | C12 | H13 | H14 | 122.9° | 121.1° |
| C12 | O3 | C9 | H8 | 113.2° | 78.5° |
| C10 | C9 | O3 | C8 | 122.5° | 118.5° |
| C10 | C9 | O3 | H8 | 117.6° | 118.6° |
| C10 | C9 | C8 | H8 | 120.8° | 122.8° |
| C10 | C9 | C8 | O2 | 106.5° | 115.0° |
| C10 | C9 | C8 | N2 | 72.8° | 65.0° |
| C9 | C10 | C11 | H12 | 85.2° | 139.6° |
| C9 | C10 | C11 | H11 | 152.8° | 97.8° |
| C9 | C10 | H9 | H10 | 123.4° | 123.7° |
| O3 | C9 | C8 | H8 | 120.9° | 123.1° |
| O3 | C9 | C8 | O2 | 11.9° | 0.9° |
| O3 | C9 | C8 | N2 | 168.8° | 179.1° |
| C9 | O3 | C12 | H13 | 93.0° | 92.9° |
| C9 | O3 | C12 | H14 | 145.0° | 145.9° |
| O3 | C9 | C10 | H9 | 137.8° | 81.2° |
| O3 | C9 | C10 | H10 | 99.8° | 155.2° |
| C9 | C8 | O2 | N2 | 179.3° | 180.0° |
| C9 | C8 | N2 | C7 | 178.2° | 174.7° |
| C8 | C9 | C10 | H9 | 17.1° | 37.4° |
| C8 | C9 | C10 | H10 | 139.5° | 86.3° |
| C9 | C8 | N2 | H7 | 1.8° | 5.3° |
| O2 | C8 | N2 | C7 | 1.1° | 5.3° |
| O2 | C8 | C9 | H8 | 132.7° | 122.2° |
| O2 | C8 | N2 | H7 | 178.8° | 174.8° |
| C8 | N2 | C7 | H7 | 180.0° | 179.9° |
| C8 | N2 | C7 | C13 | 19.7° | 146.9° |
| C8 | N2 | C7 | C6 | 159.3° | 33.6° |
| N2 | C8 | C9 | H8 | 47.9° | 57.9° |
| N2 | C7 | C13 | C6 | 179.1° | 179.6° |
| N2 | C7 | C13 | C3 | 178.8° | 180.0° |
| N2 | C7 | C6 | C5 | 179.3° | 179.9° |
| N2 | C7 | C13 | H15 | 1.2° | 0.2° |
| N2 | C7 | C6 | H6 | 0.7° | 0.2° |
| C7 | C13 | C3 | H15 | 180.0° | 179.8° |
| C13 | C7 | C6 | C5 | 0.3° | 0.5° |
| C7 | C13 | C3 | C2 | 179.8° | 179.8° |
| C7 | C13 | C3 | C4 | 0.6° | 0.2° |
| C13 | C7 | C6 | H6 | 179.7° | 179.7° |
| C13 | C7 | N2 | H7 | 160.2° | 33.2° |
| C6 | C7 | C13 | C3 | 0.3° | 0.5° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.6° | 0.3° |
| C6 | C7 | C13 | H15 | 179.7° | 179.8° |
| C7 | C6 | C5 | H5 | 179.4° | 179.7° |
| C6 | C7 | N2 | H7 | 20.7° | 146.4° |
| C13 | C3 | C2 | C4 | 179.3° | 179.9° |
| C13 | C3 | C4 | C5 | 0.2° | 0.1° |
| C13 | C3 | C2 | N1 | 142.7° | 90.0° |
| C13 | C3 | C2 | H3 | 22.5° | 150.0° |
| C13 | C3 | C2 | H2 | 97.1° | 30.0° |
| C13 | C3 | C4 | H4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | C2 | N1 | H3 | 120.2° | 120.0° |
| C3 | C2 | N1 | H2 | 120.2° | 119.9° |
| C3 | C2 | N1 | C1 | 91.1° | 180.0° |
| C2 | C3 | C13 | H15 | 0.2° | 0.0° |
| C3 | C2 | H3 | H2 | 119.4° | 120.0° |
| C2 | C3 | C4 | H4 | 0.5° | 0.0° |
| C3 | C2 | N1 | H1 | 89.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 36.6° | 90.0° |
| C4 | C3 | C13 | H15 | 179.4° | 179.9° |
| C4 | C3 | C2 | H3 | 156.8° | 30.0° |
| C4 | C3 | C2 | H2 | 83.6° | 150.1° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C2 | N1 | C1 | O1 | 1.0° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C14 | 177.9° | 180.0° |
| N1 | C2 | H3 | H2 | 119.4° | 120.0° |
| O1 | C1 | N1 | C14 | 176.8° | 180.0° |
| O1 | C1 | C14 | N3 | 165.2° | 180.0° |
| O1 | C1 | C14 | C19 | 16.9° | 0.0° |
| O1 | C1 | N1 | H1 | 179.0° | 179.9° |
| N1 | C1 | C14 | N3 | 17.9° | 0.0° |
| N1 | C1 | C14 | C19 | 160.0° | 179.9° |
| C1 | N1 | C2 | H3 | 148.7° | 60.0° |
| C1 | N1 | C2 | H2 | 29.2° | 60.0° |
| C1 | C14 | N3 | C19 | 177.9° | 179.9° |
| C1 | C14 | C19 | C18 | 2.3° | 0.1° |
| C1 | C14 | N3 | C15 | 178.3° | 180.0° |
| C1 | C14 | C19 | C16 | 178.5° | 180.0° |
| C14 | C1 | N1 | H1 | 2.1° | 0.0° |
| N3 | C14 | C19 | C18 | 179.8° | 180.0° |
| N3 | C14 | C19 | C16 | 0.6° | 0.1° |
| C14 | N3 | C15 | N4 | 0.6° | 0.0° |
| C14 | N3 | C15 | H16 | 179.4° | 179.9° |
| C14 | C19 | C18 | C16 | 179.2° | 180.0° |
| C14 | C19 | C18 | C17 | 179.7° | 180.0° |
| C19 | C14 | N3 | C15 | 0.4° | 0.0° |
| C14 | C19 | C16 | N5 | 179.9° | 180.0° |
| C14 | C19 | C16 | N4 | 1.0° | 0.0° |
| C14 | C19 | C18 | H19 | 0.3° | 0.2° |
| C19 | C18 | C17 | H19 | 180.0° | 179.8° |
| C19 | C18 | C17 | N5 | 1.2° | 0.0° |
| C18 | C19 | C16 | N5 | 0.4° | 0.0° |
| C18 | C19 | C16 | N4 | 179.6° | 180.0° |
| C19 | C18 | C17 | H18 | 178.7° | 179.9° |
| C17 | C18 | C19 | C16 | 1.0° | 0.0° |
| C18 | C17 | N5 | H18 | 180.0° | 179.9° |
| C18 | C17 | N5 | C16 | 1.0° | 0.0° |
| C18 | C17 | N5 | H17 | 179.0° | 180.0° |
| N3 | C15 | N4 | H16 | 180.0° | 179.9° |
| N3 | C15 | N4 | C16 | 0.8° | 0.0° |
| C19 | C16 | N5 | C17 | 0.3° | 0.0° |
| C19 | C16 | N4 | C15 | 1.1° | 0.0° |
| C19 | C16 | N5 | N4 | 179.1° | 180.0° |
| C16 | C19 | C18 | H19 | 178.9° | 179.8° |
| C19 | C16 | N5 | H17 | 179.7° | 180.0° |
| C17 | N5 | C16 | H17 | 180.0° | 180.0° |
| C17 | N5 | C16 | N4 | 178.8° | 180.0° |
| N5 | C17 | C18 | H19 | 178.7° | 179.8° |
| C15 | N4 | C16 | N5 | 180.0° | 180.0° |
| C16 | N5 | C17 | H18 | 179.0° | 179.9° |
| C16 | N4 | C15 | H16 | 179.1° | 179.9° |
| N4 | C16 | N5 | H17 | 1.2° | 0.0° |
| H19 | C18 | C17 | H18 | 1.3° | 0.3° |
| H18 | C17 | N5 | H17 | 1.0° | 0.1° |
| H12 | C11 | C12 | H13 | 159.1° | 123.9° |
| H12 | C11 | C12 | H14 | 37.1° | 2.8° |
| H12 | C11 | C10 | H9 | 33.6° | 21.3° |
| H12 | C11 | C10 | H10 | 156.0° | 102.2° |
| H11 | C11 | C12 | H13 | 37.0° | 1.3° |
| H11 | C11 | C12 | H14 | 84.9° | 119.8° |
| H11 | C11 | C10 | H9 | 88.5° | 144.0° |
| H11 | C11 | C10 | H10 | 34.0° | 20.4° |
| H9 | C10 | C9 | H8 | 103.6° | 160.2° |
| H10 | C10 | C9 | H8 | 18.8° | 36.5° |
| H3 | C2 | N1 | H1 | 31.3° | 120.0° |
| H2 | C2 | N1 | H1 | 150.8° | 120.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
