A1DNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C18 | sing | 1.47Å | 1.48Å | |
| N3 | C5 | trip | 1.14Å | 1.12Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C18 | C17 | sing | 1.55Å | 1.52Å | |
| C5 | C1 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.55Å | 1.56Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | C16 | sing | 1.54Å | 1.54Å | |
| C16 | O2 | sing | 1.43Å | 1.41Å | |
| N2 | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.35Å | |
| C3 | N4 | sing | 1.39Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| N4 | C6 | sing | 1.40Å | 1.38Å | |
| C13 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N6 | doub | 1.31Å | 1.30Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C15 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| N8 | H21 | sing | 1.01Å | 1.00Å | |
| N8 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C18 | C19 | 112.8° | 110.5° |
| N8 | C18 | C17 | 108.3° | 110.5° |
| N8 | C18 | H18 | 111.1° | 110.5° |
| C18 | N8 | H21 | 109.5° | 111.0° |
| C18 | N8 | H22 | 109.5° | 111.0° |
| N3 | C5 | C1 | 176.4° | 180.0° |
| C19 | C18 | C17 | 103.4° | 104.2° |
| C18 | C19 | C20 | 105.0° | 106.6° |
| C19 | C18 | H18 | 110.5° | 110.5° |
| C18 | C19 | H19 | 110.6° | 110.0° |
| C18 | C19 | H20 | 110.6° | 110.0° |
| C18 | C17 | C16 | 105.3° | 102.7° |
| C18 | C17 | H6 | 110.5° | 110.8° |
| C18 | C17 | H7 | 110.5° | 110.9° |
| C17 | C18 | H18 | 110.5° | 110.5° |
| C5 | C1 | C2 | 118.3° | 120.0° |
| C5 | C1 | N1 | 121.5° | 120.0° |
| C19 | C20 | C16 | 101.4° | 106.6° |
| C19 | C20 | H8 | 111.4° | 110.0° |
| C19 | C20 | H9 | 111.4° | 110.1° |
| C20 | C19 | H19 | 110.6° | 110.1° |
| C20 | C19 | H20 | 110.6° | 110.1° |
| C17 | C16 | C20 | 107.5° | 104.2° |
| C17 | C16 | O2 | 108.0° | 110.5° |
| C16 | C17 | H6 | 110.5° | 110.7° |
| C16 | C17 | H7 | 110.5° | 110.7° |
| C17 | C16 | H17 | 109.8° | 110.5° |
| C2 | C1 | N1 | 120.2° | 120.0° |
| C1 | C2 | N2 | 119.9° | 120.0° |
| C1 | C2 | H10 | 120.0° | 120.1° |
| C1 | N1 | C4 | 118.8° | 119.9° |
| C2 | N2 | C3 | 120.0° | 120.0° |
| N2 | C2 | H10 | 120.1° | 120.0° |
| N1 | C4 | C3 | 121.4° | 120.0° |
| N1 | C4 | H1 | 119.3° | 120.0° |
| C20 | C16 | O2 | 109.3° | 110.5° |
| C16 | C20 | H8 | 111.5° | 110.1° |
| C16 | C20 | H9 | 111.4° | 110.0° |
| C20 | C16 | H17 | 110.1° | 110.5° |
| C16 | O2 | C11 | 122.1° | 117.0° |
| O2 | C16 | H17 | 112.0° | 110.6° |
| N2 | C3 | C4 | 119.7° | 120.0° |
| N2 | C3 | N4 | 122.9° | 120.0° |
| C4 | C3 | N4 | 117.4° | 119.9° |
| C3 | C4 | H1 | 119.3° | 120.0° |
| O2 | C11 | C12 | 123.1° | 120.9° |
| O2 | C11 | C10 | 117.8° | 120.9° |
| C3 | N4 | C6 | 126.6° | 119.9° |
| C3 | N4 | H11 | 116.7° | 120.1° |
| C11 | C12 | C13 | 119.7° | 119.3° |
| C12 | C11 | C10 | 119.1° | 118.2° |
| C11 | C12 | H13 | 120.1° | 120.3° |
| C12 | C13 | C14 | 119.3° | 119.3° |
| C12 | C13 | N7 | 119.8° | 121.3° |
| C13 | C12 | H13 | 120.1° | 120.4° |
| C11 | C10 | C8 | 120.6° | 120.6° |
| C11 | C10 | C9 | 117.5° | 118.8° |
| C6 | C7 | C8 | 107.2° | 107.8° |
| C7 | C6 | N4 | 131.7° | 125.8° |
| C7 | C6 | N6 | 109.1° | 108.4° |
| C6 | C7 | H2 | 126.4° | 126.1° |
| C7 | C8 | C10 | 130.6° | 126.3° |
| C7 | C8 | N5 | 105.6° | 107.4° |
| C8 | C7 | H2 | 126.4° | 126.2° |
| C14 | C13 | N7 | 120.9° | 119.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.4° |
| N4 | C6 | N6 | 119.3° | 125.8° |
| C6 | N4 | H11 | 116.7° | 120.0° |
| C13 | N7 | C9 | 123.2° | 121.9° |
| C6 | N6 | N5 | 107.8° | 108.5° |
| C8 | C10 | C9 | 121.9° | 120.6° |
| C10 | C8 | N5 | 123.8° | 126.3° |
| C10 | C9 | N7 | 120.7° | 120.5° |
| C10 | C9 | O1 | 119.9° | 119.8° |
| C8 | N5 | N6 | 110.2° | 107.9° |
| C8 | N5 | H12 | 124.9° | 126.1° |
| N7 | C9 | O1 | 119.4° | 119.7° |
| N6 | N5 | H12 | 124.9° | 126.0° |
| C9 | O1 | C15 | 119.1° | 117.0° |
| O1 | C15 | H3 | 109.5° | 109.5° |
| O1 | C15 | H4 | 109.5° | 109.5° |
| O1 | C15 | H5 | 109.5° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H6 | C17 | H7 | 109.5° | 110.7° |
| H8 | C20 | H9 | 109.5° | 109.9° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 110.0° |
| H21 | N8 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C18 | C19 | C17 | 116.8° | 118.7° |
| N8 | C18 | C19 | H18 | 125.0° | 122.6° |
| N8 | C18 | C17 | H18 | 121.9° | 122.6° |
| N8 | C18 | C19 | C20 | 158.4° | 142.3° |
| N8 | C18 | C17 | C16 | 146.4° | 156.7° |
| N8 | C18 | C17 | H6 | 27.1° | 85.0° |
| N8 | C18 | C17 | H7 | 94.3° | 38.3° |
| N8 | C18 | C19 | H19 | 82.3° | 23.0° |
| N8 | C18 | C19 | H20 | 39.1° | 98.4° |
| C18 | N8 | H21 | H22 | 120.0° | 124.0° |
| N3 | C5 | C1 | C2 | 7.4° | 89.2° |
| N3 | C5 | C1 | N1 | 173.7° | 90.8° |
| C19 | C18 | C17 | H18 | 118.2° | 118.7° |
| C18 | C19 | C20 | H19 | 119.3° | 119.3° |
| C18 | C19 | C20 | H20 | 119.3° | 119.3° |
| C19 | C18 | C17 | C16 | 26.5° | 37.9° |
| C18 | C19 | C20 | C16 | 39.0° | 0.0° |
| C19 | C18 | C17 | H6 | 92.8° | 156.2° |
| C19 | C18 | C17 | H7 | 145.8° | 80.4° |
| C18 | C19 | C20 | H8 | 79.6° | 119.3° |
| C18 | C19 | C20 | H9 | 157.7° | 119.4° |
| C18 | C19 | H19 | H20 | 122.1° | 121.4° |
| C19 | C18 | N8 | H21 | 180.0° | 61.5° |
| C19 | C18 | N8 | H22 | 60.0° | 174.6° |
| C17 | C18 | C19 | C20 | 41.6° | 23.6° |
| C18 | C17 | C16 | H6 | 119.3° | 118.4° |
| C18 | C17 | C16 | H7 | 119.3° | 118.5° |
| C18 | C17 | C16 | C20 | 2.5° | 37.9° |
| C18 | C17 | C16 | O2 | 120.4° | 156.6° |
| C18 | C17 | H6 | H7 | 121.9° | 123.5° |
| C18 | C17 | C16 | H17 | 117.2° | 80.7° |
| C17 | C18 | C19 | H19 | 160.9° | 95.7° |
| C17 | C18 | C19 | H20 | 77.7° | 142.9° |
| C17 | C18 | N8 | H21 | 66.2° | 176.3° |
| C17 | C18 | N8 | H22 | 53.8° | 59.8° |
| C5 | C1 | C2 | N1 | 178.9° | 180.0° |
| C5 | C1 | C2 | N2 | 179.3° | 180.0° |
| C5 | C1 | N1 | C4 | 178.8° | 180.0° |
| C5 | C1 | C2 | H10 | 0.7° | 0.0° |
| C19 | C20 | C16 | C17 | 22.0° | 23.6° |
| C19 | C20 | C16 | H8 | 118.7° | 119.3° |
| C19 | C20 | C16 | H9 | 118.7° | 119.4° |
| C19 | C20 | C16 | O2 | 95.1° | 142.3° |
| C19 | C20 | H8 | H9 | 123.8° | 121.4° |
| C19 | C20 | C16 | H17 | 141.5° | 95.0° |
| C20 | C19 | C18 | H18 | 76.7° | 95.1° |
| C20 | C19 | H19 | H20 | 122.0° | 121.4° |
| C17 | C16 | C20 | O2 | 117.0° | 118.6° |
| C17 | C16 | C20 | H17 | 119.6° | 118.7° |
| C17 | C16 | O2 | H17 | 121.1° | 122.6° |
| C17 | C16 | O2 | C11 | 76.3° | 156.2° |
| C16 | C17 | H6 | H7 | 121.9° | 123.2° |
| C17 | C16 | C20 | H8 | 96.7° | 95.7° |
| C17 | C16 | C20 | H9 | 140.6° | 143.0° |
| C16 | C17 | C18 | H18 | 91.7° | 80.8° |
| C1 | C2 | N2 | H10 | 180.0° | 179.9° |
| C2 | C1 | N1 | C4 | 0.1° | 0.0° |
| C1 | C2 | N2 | C3 | 0.9° | 0.0° |
| N1 | C1 | C2 | N2 | 0.4° | 0.0° |
| C1 | N1 | C4 | C3 | 1.9° | 0.0° |
| C1 | N1 | C4 | H1 | 178.1° | 179.9° |
| N1 | C1 | C2 | H10 | 179.5° | 180.0° |
| C2 | N2 | C3 | C4 | 2.7° | 0.0° |
| C2 | N2 | C3 | N4 | 178.4° | 180.0° |
| N1 | C4 | C3 | N2 | 3.2° | 0.0° |
| N1 | C4 | C3 | H1 | 180.0° | 179.9° |
| N1 | C4 | C3 | N4 | 177.8° | 180.0° |
| C20 | C16 | O2 | H17 | 122.3° | 122.6° |
| C20 | C16 | O2 | C11 | 167.0° | 89.0° |
| C20 | C16 | C17 | H6 | 116.8° | 156.3° |
| C20 | C16 | C17 | H7 | 121.8° | 80.6° |
| C16 | C20 | H8 | H9 | 123.8° | 121.4° |
| C16 | C20 | C19 | H19 | 158.3° | 119.3° |
| C16 | C20 | C19 | H20 | 80.3° | 119.3° |
| C16 | O2 | C11 | C12 | 8.1° | 5.4° |
| C16 | O2 | C11 | C10 | 173.1° | 174.6° |
| O2 | C16 | C17 | H6 | 1.0° | 85.1° |
| O2 | C16 | C17 | H7 | 120.3° | 38.1° |
| O2 | C16 | C20 | H8 | 146.2° | 22.9° |
| O2 | C16 | C20 | H9 | 23.6° | 98.4° |
| N2 | C3 | C4 | N4 | 179.0° | 180.0° |
| N2 | C3 | N4 | C6 | 20.4° | 5.4° |
| N2 | C3 | C4 | H1 | 176.8° | 179.9° |
| C3 | N2 | C2 | H10 | 179.1° | 180.0° |
| N2 | C3 | N4 | H11 | 159.7° | 174.6° |
| C4 | C3 | N4 | C6 | 158.6° | 174.6° |
| C4 | C3 | N4 | H11 | 21.4° | 5.4° |
| O2 | C11 | C12 | C10 | 178.9° | 180.0° |
| O2 | C11 | C12 | C13 | 179.6° | 180.0° |
| O2 | C11 | C10 | C8 | 2.0° | 0.1° |
| O2 | C11 | C10 | C9 | 179.2° | 179.7° |
| O2 | C11 | C12 | H13 | 0.4° | 0.0° |
| C11 | O2 | C16 | H17 | 44.7° | 33.6° |
| C3 | N4 | C6 | C7 | 24.7° | 6.3° |
| C3 | N4 | C6 | H11 | 180.0° | 180.0° |
| C3 | N4 | C6 | N6 | 154.5° | 174.0° |
| N4 | C3 | C4 | H1 | 2.2° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C13 | N7 | 0.1° | 0.2° |
| C12 | C11 | C10 | C8 | 179.1° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C12 | C13 | C14 | N7 | 180.0° | 179.8° |
| C12 | C13 | N7 | C9 | 1.5° | 0.1° |
| C12 | C13 | C14 | H14 | 180.0° | 89.8° |
| C12 | C13 | C14 | H15 | 60.0° | 30.2° |
| C12 | C13 | C14 | H16 | 60.0° | 150.3° |
| C11 | C10 | C8 | C7 | 9.1° | 134.7° |
| C11 | C10 | C8 | C9 | 178.7° | 179.6° |
| C11 | C10 | C8 | N5 | 171.3° | 45.3° |
| C11 | C10 | C9 | N7 | 1.0° | 0.4° |
| C11 | C10 | C9 | O1 | 179.5° | 179.7° |
| C10 | C11 | C12 | H13 | 179.2° | 179.9° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | N4 | N6 | 179.2° | 179.7° |
| C6 | C7 | C8 | C10 | 178.6° | 180.0° |
| C6 | C7 | C8 | N5 | 1.8° | 0.0° |
| C7 | C6 | N6 | N5 | 0.3° | 0.0° |
| C7 | C6 | N4 | H11 | 155.3° | 173.7° |
| C8 | C7 | C6 | N4 | 178.4° | 179.7° |
| C8 | C7 | C6 | N6 | 0.9° | 0.0° |
| C7 | C8 | C10 | N5 | 179.6° | 180.0° |
| C7 | C8 | C10 | C9 | 172.2° | 44.9° |
| C7 | C8 | N5 | N6 | 2.0° | 0.0° |
| C7 | C8 | N5 | H12 | 178.0° | 180.0° |
| C14 | C13 | N7 | C9 | 178.6° | 180.0° |
| C14 | C13 | C12 | H13 | 0.0° | 0.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 119.9° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| N4 | C6 | N6 | N5 | 179.7° | 179.7° |
| N4 | C6 | C7 | H2 | 1.6° | 0.3° |
| C13 | N7 | C9 | C10 | 1.9° | 0.2° |
| C13 | N7 | C9 | O1 | 179.5° | 180.0° |
| N7 | C13 | C12 | H13 | 179.9° | 179.8° |
| N7 | C13 | C14 | H14 | 0.0° | 90.1° |
| N7 | C13 | C14 | H15 | 120.0° | 150.0° |
| N7 | C13 | C14 | H16 | 120.0° | 29.9° |
| C6 | N6 | N5 | C8 | 1.5° | 0.0° |
| N6 | C6 | C7 | H2 | 179.1° | 180.0° |
| N6 | C6 | N4 | H11 | 25.4° | 6.0° |
| C6 | N6 | N5 | H12 | 178.5° | 180.0° |
| C8 | C10 | C9 | N7 | 177.7° | 180.0° |
| C10 | C8 | N5 | N6 | 178.3° | 180.0° |
| C8 | C10 | C9 | O1 | 0.8° | 0.1° |
| C10 | C8 | C7 | H2 | 1.4° | 0.0° |
| C10 | C8 | N5 | H12 | 1.7° | 0.1° |
| C9 | C10 | C8 | N5 | 7.4° | 135.1° |
| C10 | C9 | N7 | O1 | 178.5° | 179.9° |
| C10 | C9 | O1 | C15 | 178.3° | 180.0° |
| C8 | N5 | N6 | H12 | 180.0° | 180.0° |
| N5 | C8 | C7 | H2 | 178.3° | 180.0° |
| N7 | C9 | O1 | C15 | 3.1° | 0.1° |
| C9 | O1 | C15 | H3 | 180.0° | 180.0° |
| C9 | O1 | C15 | H4 | 60.0° | 60.0° |
| C9 | O1 | C15 | H5 | 60.0° | 60.1° |
| O1 | C15 | H3 | H4 | 120.0° | 120.1° |
| O1 | C15 | H3 | H5 | 120.0° | 120.0° |
| O1 | C15 | H4 | H5 | 120.0° | 120.0° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C17 | C16 | H17 | 123.4° | 37.6° |
| H6 | C17 | C18 | H18 | 148.9° | 37.5° |
| H7 | C17 | C16 | H17 | 2.1° | 160.8° |
| H7 | C17 | C18 | H18 | 27.6° | 160.9° |
| H8 | C20 | C16 | H17 | 22.8° | 145.6° |
| H8 | C20 | C19 | H19 | 39.7° | 0.0° |
| H8 | C20 | C19 | H20 | 161.1° | 121.4° |
| H9 | C20 | C16 | H17 | 99.8° | 24.3° |
| H9 | C20 | C19 | H19 | 83.0° | 121.4° |
| H9 | C20 | C19 | H20 | 38.4° | 0.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 42.6° | 145.6° |
| H18 | C18 | C19 | H20 | 164.1° | 24.2° |
| H18 | C18 | N8 | H21 | 55.3° | 61.2° |
| H18 | C18 | N8 | H22 | 175.3° | 62.8° |
