A1DBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.55Å | 1.54Å | |
| C16 | O2 | sing | 1.43Å | 1.43Å | |
| C15 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C14 | sing | 1.36Å | 1.38Å | |
| O2 | C17 | sing | 1.36Å | 1.37Å | |
| C14 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C11 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | O2 | 111.6° | 107.6° |
| C16 | C15 | O1 | 108.6° | 107.5° |
| C16 | C15 | H17 | 109.7° | 110.8° |
| C16 | C15 | H16 | 109.7° | 109.4° |
| C15 | C16 | H18 | 108.9° | 109.7° |
| C15 | C16 | H19 | 108.9° | 109.7° |
| C16 | O2 | C17 | 114.7° | 116.8° |
| O2 | C16 | H18 | 108.9° | 111.1° |
| O2 | C16 | H19 | 108.9° | 109.0° |
| C15 | O1 | C14 | 113.8° | 116.7° |
| O1 | C15 | H17 | 109.7° | 109.7° |
| O1 | C15 | H16 | 109.7° | 109.7° |
| O1 | C14 | C17 | 121.5° | 121.1° |
| O1 | C14 | C13 | 120.5° | 119.7° |
| O2 | C17 | C14 | 121.7° | 120.5° |
| O2 | C17 | N5 | 114.1° | 119.3° |
| C17 | C14 | C13 | 118.0° | 119.3° |
| C14 | C17 | N5 | 124.2° | 120.3° |
| C14 | C13 | C12 | 118.5° | 118.4° |
| C14 | C13 | H15 | 120.7° | 120.7° |
| C17 | N5 | C11 | 116.9° | 121.8° |
| C3 | C2 | C4 | 113.8° | 109.5° |
| C3 | C2 | C1 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C3 | C2 | H4 | 107.2° | 109.5° |
| C13 | C12 | C11 | 118.4° | 119.3° |
| C13 | C12 | H14 | 120.8° | 120.3° |
| C12 | C13 | H15 | 120.7° | 120.9° |
| N5 | C11 | C12 | 123.9° | 121.0° |
| N5 | C11 | C4 | 114.7° | 119.5° |
| C12 | C11 | C4 | 121.3° | 119.5° |
| C11 | C12 | H14 | 120.8° | 120.4° |
| C4 | C2 | C1 | 111.7° | 109.4° |
| C2 | C4 | C11 | 114.0° | 109.5° |
| C2 | C4 | N1 | 110.6° | 109.5° |
| C4 | C2 | H4 | 107.1° | 109.5° |
| C2 | C4 | H8 | 107.1° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H4 | 107.2° | 109.5° |
| C11 | C4 | N1 | 109.1° | 109.5° |
| C11 | C4 | H8 | 107.5° | 109.5° |
| C4 | N1 | C5 | 122.8° | 120.0° |
| N1 | C4 | H8 | 108.3° | 109.4° |
| C4 | N1 | H9 | 106.0° | 120.0° |
| N1 | C5 | N2 | 121.4° | 120.8° |
| N1 | C5 | C8 | 119.1° | 120.9° |
| C5 | N1 | H9 | 106.0° | 120.0° |
| N2 | C5 | C8 | 119.5° | 118.3° |
| C5 | N2 | C6 | 118.9° | 121.0° |
| C5 | C8 | C9 | 137.1° | 135.1° |
| C5 | C8 | C7 | 115.1° | 118.7° |
| C8 | C9 | C10 | 106.5° | 106.8° |
| C9 | C8 | C7 | 107.9° | 106.2° |
| C8 | C9 | H11 | 126.8° | 126.6° |
| C9 | C10 | N4 | 108.8° | 109.8° |
| C10 | C9 | H11 | 126.7° | 126.5° |
| C9 | C10 | H12 | 125.6° | 125.1° |
| N2 | C6 | N3 | 127.4° | 122.8° |
| N2 | C6 | H10 | 116.3° | 118.7° |
| C8 | C7 | N4 | 106.8° | 107.1° |
| C8 | C7 | N3 | 125.8° | 118.6° |
| C10 | N4 | C7 | 109.9° | 110.1° |
| N4 | C10 | H12 | 125.6° | 125.1° |
| C10 | N4 | H13 | 125.0° | 125.0° |
| C6 | N3 | C7 | 113.3° | 120.7° |
| N3 | C6 | H10 | 116.3° | 118.6° |
| N4 | C7 | N3 | 127.3° | 134.3° |
| C7 | N4 | H13 | 125.0° | 124.9° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H17 | C15 | H16 | 109.5° | 109.7° |
| H18 | C16 | H19 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | O2 | H18 | 120.3° | 120.1° |
| C15 | C16 | O2 | H19 | 120.3° | 118.9° |
| C16 | C15 | O1 | H17 | 119.9° | 120.6° |
| C16 | C15 | O1 | H16 | 119.9° | 118.8° |
| C16 | C15 | O1 | C14 | 49.4° | 46.9° |
| C15 | C16 | O2 | C17 | 40.7° | 47.4° |
| C16 | C15 | H17 | H16 | 120.4° | 120.8° |
| C15 | C16 | H18 | H19 | 119.0° | 120.6° |
| O2 | C16 | C15 | O1 | 60.5° | 61.0° |
| C16 | O2 | C17 | C14 | 11.6° | 17.7° |
| C16 | O2 | C17 | N5 | 169.1° | 161.8° |
| O2 | C16 | C15 | H17 | 179.6° | 58.9° |
| O2 | C16 | C15 | H16 | 59.3° | 180.0° |
| O2 | C16 | H18 | H19 | 119.0° | 120.6° |
| C15 | O1 | C14 | C17 | 21.9° | 17.2° |
| C15 | O1 | C14 | C13 | 158.6° | 162.3° |
| O1 | C15 | H17 | H16 | 120.4° | 120.6° |
| O1 | C15 | C16 | H18 | 179.1° | 60.0° |
| O1 | C15 | C16 | H19 | 59.8° | 179.4° |
| O1 | C14 | C17 | O2 | 0.7° | 0.1° |
| O1 | C14 | C17 | C13 | 179.6° | 179.5° |
| O1 | C14 | C17 | N5 | 179.9° | 179.6° |
| O1 | C14 | C13 | C12 | 179.8° | 179.9° |
| O1 | C14 | C13 | H15 | 0.2° | 0.2° |
| C14 | O1 | C15 | H17 | 169.3° | 73.7° |
| C14 | O1 | C15 | H16 | 70.5° | 165.7° |
| O2 | C17 | C14 | N5 | 179.2° | 179.4° |
| O2 | C17 | C14 | C13 | 179.7° | 179.7° |
| O2 | C17 | N5 | C11 | 179.7° | 179.9° |
| C17 | O2 | C16 | H18 | 161.0° | 72.7° |
| C17 | O2 | C16 | H19 | 79.7° | 166.3° |
| C17 | C14 | C13 | C12 | 0.2° | 0.5° |
| C14 | C17 | N5 | C11 | 1.0° | 0.7° |
| C17 | C14 | C13 | H15 | 179.8° | 179.4° |
| C13 | C14 | C17 | N5 | 0.5° | 0.9° |
| C14 | C13 | C12 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C14 | C13 | C12 | H14 | 179.5° | 179.8° |
| C17 | N5 | C11 | C12 | 1.3° | 0.1° |
| C17 | N5 | C11 | C4 | 179.9° | 180.0° |
| C3 | C2 | C4 | C1 | 124.5° | 120.0° |
| C3 | C2 | C4 | H4 | 118.4° | 120.0° |
| C3 | C2 | C1 | H4 | 116.0° | 120.0° |
| C3 | C2 | C4 | C11 | 51.6° | 55.0° |
| C3 | C2 | C4 | N1 | 175.0° | 65.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C4 | H8 | 67.2° | 175.0° |
| C13 | C12 | C11 | N5 | 1.1° | 0.3° |
| C13 | C12 | C11 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | C4 | 179.6° | 179.7° |
| N5 | C11 | C12 | C4 | 178.5° | 180.0° |
| N5 | C11 | C4 | C2 | 77.4° | 93.6° |
| N5 | C11 | C4 | N1 | 46.7° | 26.4° |
| N5 | C11 | C12 | H14 | 178.9° | 180.0° |
| N5 | C11 | C4 | H8 | 164.0° | 146.4° |
| C12 | C11 | C4 | C2 | 104.0° | 86.4° |
| C12 | C11 | C4 | N1 | 131.9° | 153.6° |
| C11 | C12 | C13 | H15 | 179.5° | 180.0° |
| C12 | C11 | C4 | H8 | 14.6° | 33.6° |
| C4 | C2 | C1 | H4 | 117.1° | 120.0° |
| C2 | C4 | C11 | N1 | 124.1° | 120.0° |
| C2 | C4 | C11 | H8 | 118.6° | 120.0° |
| C2 | C4 | N1 | H8 | 117.1° | 120.0° |
| C2 | C4 | N1 | C5 | 121.7° | 86.5° |
| C4 | C2 | C3 | H6 | 180.0° | 60.0° |
| C4 | C2 | C3 | H5 | 60.0° | 180.0° |
| C4 | C2 | C3 | H7 | 60.0° | 60.0° |
| C4 | C2 | C1 | H2 | 53.1° | 60.0° |
| C4 | C2 | C1 | H3 | 173.1° | 180.0° |
| C4 | C2 | C1 | H1 | 66.9° | 60.0° |
| C2 | C4 | N1 | H9 | 116.4° | 93.4° |
| C1 | C2 | C4 | C11 | 176.1° | 65.0° |
| C1 | C2 | C4 | N1 | 60.5° | 175.0° |
| C1 | C2 | C3 | H6 | 54.3° | 60.0° |
| C1 | C2 | C3 | H5 | 174.3° | 60.0° |
| C1 | C2 | C3 | H7 | 65.8° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 57.3° | 55.0° |
| C11 | C4 | N1 | H8 | 116.8° | 120.0° |
| C11 | C4 | N1 | C5 | 112.1° | 153.4° |
| C4 | C11 | C12 | H14 | 0.4° | 0.1° |
| C11 | C4 | C2 | H4 | 66.7° | 175.0° |
| C11 | C4 | N1 | H9 | 9.7° | 26.6° |
| C4 | N1 | C5 | H9 | 121.8° | 180.0° |
| C4 | N1 | C5 | N2 | 3.8° | 0.0° |
| C4 | N1 | C5 | C8 | 176.5° | 180.0° |
| N1 | C4 | C2 | H4 | 56.7° | 55.0° |
| N1 | C5 | N2 | C8 | 179.7° | 180.0° |
| N1 | C5 | C8 | C9 | 1.5° | 0.0° |
| N1 | C5 | N2 | C6 | 178.9° | 180.0° |
| N1 | C5 | C8 | C7 | 179.4° | 180.0° |
| C5 | N1 | C4 | H8 | 4.6° | 33.4° |
| N2 | C5 | C8 | C9 | 178.7° | 179.9° |
| N2 | C5 | C8 | C7 | 0.3° | 0.0° |
| C5 | N2 | C6 | N3 | 0.8° | 0.0° |
| C5 | N2 | C6 | H10 | 179.2° | 179.9° |
| N2 | C5 | N1 | H9 | 125.6° | 179.9° |
| C5 | C8 | C9 | C7 | 179.1° | 180.0° |
| C5 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | C5 | N2 | C6 | 0.8° | 0.0° |
| C5 | C8 | C7 | N4 | 179.8° | 180.0° |
| C5 | C8 | C7 | N3 | 0.3° | 0.0° |
| C5 | C8 | C9 | H11 | 0.1° | 0.0° |
| C8 | C5 | N1 | H9 | 54.6° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.4° | 0.0° |
| C9 | C8 | C7 | N4 | 0.9° | 0.0° |
| C9 | C8 | C7 | N3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H12 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C9 | C10 | N4 | H12 | 180.0° | 180.0° |
| C9 | C10 | N4 | C7 | 0.2° | 0.0° |
| C9 | C10 | N4 | H13 | 179.8° | 180.0° |
| N2 | C6 | N3 | H10 | 180.0° | 179.9° |
| N2 | C6 | N3 | C7 | 0.2° | 0.0° |
| C8 | C7 | N4 | C10 | 0.7° | 0.0° |
| C8 | C7 | N3 | C6 | 0.4° | 0.0° |
| C8 | C7 | N4 | N3 | 179.4° | 180.0° |
| C7 | C8 | C9 | H11 | 179.2° | 179.9° |
| C8 | C7 | N4 | H13 | 179.3° | 180.0° |
| C10 | N4 | C7 | H13 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.9° | 180.0° |
| N4 | C10 | C9 | H11 | 179.7° | 179.9° |
| C6 | N3 | C7 | N4 | 179.7° | 180.0° |
| C7 | N4 | C10 | H12 | 179.8° | 180.0° |
| C7 | N3 | C6 | H10 | 179.8° | 179.9° |
| N3 | C7 | N4 | H13 | 0.1° | 0.1° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 61.7° | 180.0° |
| H5 | C3 | C2 | H4 | 58.3° | 60.0° |
| H7 | C3 | C2 | H4 | 178.3° | 60.0° |
| H11 | C9 | C10 | H12 | 0.3° | 0.0° |
| H14 | C12 | C13 | H15 | 0.5° | 0.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H2 | C1 | C2 | H4 | 64.0° | 60.0° |
| H3 | C1 | C2 | H4 | 56.0° | 60.0° |
| H1 | C1 | C2 | H4 | 176.0° | 180.0° |
| H12 | C10 | N4 | H13 | 0.2° | 0.1° |
| H17 | C15 | C16 | H18 | 59.2° | 179.9° |
| H17 | C15 | C16 | H19 | 60.1° | 59.5° |
| H16 | C15 | C16 | H18 | 61.0° | 59.1° |
| H16 | C15 | C16 | H19 | 179.7° | 61.5° |
| H4 | C2 | C4 | H8 | 174.5° | 65.0° |
| H8 | C4 | N1 | H9 | 126.5° | 146.6° |
