A1DBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | O1 | sing | 1.43Å | 1.42Å | |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| O1 | C14 | sing | 1.36Å | 1.37Å | |
| O2 | C13 | sing | 1.36Å | 1.38Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C15 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| N5 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| 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) |
| C17 | C16 | O1 | 108.7° | 108.3° |
| C16 | C17 | O2 | 111.8° | 108.3° |
| C17 | C16 | H17 | 109.7° | 109.7° |
| C17 | C16 | H16 | 109.7° | 109.7° |
| C16 | C17 | H18 | 108.9° | 109.7° |
| C16 | C17 | H19 | 108.9° | 109.7° |
| C16 | O1 | C14 | 112.0° | 116.6° |
| O1 | C16 | H17 | 109.6° | 109.7° |
| O1 | C16 | H16 | 109.7° | 109.7° |
| C17 | O2 | C13 | 116.8° | 116.6° |
| O2 | C17 | H18 | 108.9° | 109.7° |
| O2 | C17 | H19 | 108.9° | 109.7° |
| O1 | C14 | C13 | 119.9° | 120.8° |
| O1 | C14 | C15 | 121.6° | 120.2° |
| O2 | C13 | C14 | 121.8° | 121.0° |
| O2 | C13 | C12 | 119.9° | 120.4° |
| C13 | C14 | C15 | 118.5° | 119.0° |
| C14 | C13 | C12 | 118.4° | 118.6° |
| C14 | C15 | N5 | 123.1° | 120.5° |
| C14 | C15 | H15 | 118.5° | 119.7° |
| C13 | C12 | C11 | 119.2° | 118.9° |
| C13 | C12 | H14 | 120.4° | 120.5° |
| C3 | C2 | C1 | 110.7° | 109.5° |
| C3 | C2 | C4 | 115.3° | 109.5° |
| C3 | C2 | H4 | 105.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C15 | N5 | C11 | 118.2° | 122.0° |
| N5 | C15 | H15 | 118.4° | 119.8° |
| C1 | C2 | C4 | 113.9° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 105.4° | 109.5° |
| C12 | C11 | N5 | 122.6° | 121.0° |
| C12 | C11 | C4 | 119.3° | 119.5° |
| C11 | C12 | H14 | 120.4° | 120.6° |
| N5 | C11 | C4 | 118.1° | 119.6° |
| C11 | C4 | C2 | 116.2° | 109.4° |
| C11 | C4 | N1 | 110.9° | 109.5° |
| C11 | C4 | H8 | 106.7° | 109.5° |
| C2 | C4 | N1 | 108.7° | 109.5° |
| C4 | C2 | H4 | 105.2° | 109.4° |
| C2 | C4 | H8 | 106.4° | 109.5° |
| C4 | N1 | C5 | 124.0° | 120.0° |
| N1 | C4 | H8 | 107.5° | 109.5° |
| C4 | N1 | H9 | 105.7° | 120.0° |
| N1 | C5 | N2 | 121.5° | 120.8° |
| N1 | C5 | C8 | 119.8° | 120.8° |
| C5 | N1 | H9 | 105.7° | 120.0° |
| N2 | C5 | C8 | 118.7° | 118.3° |
| C5 | N2 | C6 | 119.4° | 121.0° |
| C5 | C8 | C9 | 136.4° | 135.1° |
| C5 | C8 | C7 | 115.4° | 118.7° |
| C8 | C9 | C10 | 106.5° | 106.8° |
| C9 | C8 | C7 | 108.2° | 106.2° |
| C8 | C9 | H11 | 126.8° | 126.6° |
| C9 | C10 | N4 | 109.1° | 109.8° |
| C9 | C10 | H12 | 125.4° | 125.1° |
| C10 | C9 | H11 | 126.8° | 126.6° |
| N2 | C6 | N3 | 128.8° | 122.7° |
| N2 | C6 | H10 | 115.6° | 118.7° |
| C8 | C7 | N4 | 105.8° | 107.1° |
| C8 | C7 | N3 | 126.3° | 118.6° |
| C10 | N4 | C7 | 110.4° | 110.0° |
| N4 | C10 | H12 | 125.4° | 125.1° |
| C10 | N4 | H13 | 124.8° | 125.0° |
| C6 | N3 | C7 | 111.4° | 120.7° |
| N3 | C6 | H10 | 115.6° | 118.6° |
| N4 | C7 | N3 | 127.8° | 134.3° |
| C7 | N4 | H13 | 124.8° | 125.0° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.5° | 109.7° |
| H18 | C17 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | O1 | H17 | 119.9° | 119.7° |
| C17 | C16 | O1 | H16 | 119.9° | 119.7° |
| C16 | C17 | O2 | H18 | 120.4° | 119.7° |
| C16 | C17 | O2 | H19 | 120.3° | 119.7° |
| C17 | C16 | O1 | C14 | 58.3° | 46.1° |
| C16 | C17 | O2 | C13 | 26.4° | 46.0° |
| C17 | C16 | H17 | H16 | 120.4° | 120.6° |
| C16 | C17 | H18 | H19 | 118.9° | 120.6° |
| O1 | C16 | C17 | O2 | 56.7° | 59.7° |
| C16 | O1 | C14 | C13 | 31.7° | 17.1° |
| C16 | O1 | C14 | C15 | 148.0° | 162.8° |
| O1 | C16 | H17 | H16 | 120.3° | 120.5° |
| O1 | C16 | C17 | H18 | 63.6° | 60.0° |
| O1 | C16 | C17 | H19 | 177.1° | 179.4° |
| C17 | O2 | C13 | C14 | 1.6° | 17.0° |
| C17 | O2 | C13 | C12 | 178.5° | 163.1° |
| O2 | C17 | C16 | H17 | 63.1° | 179.4° |
| O2 | C17 | C16 | H16 | 176.6° | 60.0° |
| O2 | C17 | H18 | H19 | 118.9° | 120.5° |
| O1 | C14 | C13 | O2 | 0.3° | 0.2° |
| O1 | C14 | C13 | C15 | 179.6° | 180.0° |
| O1 | C14 | C13 | C12 | 179.9° | 179.9° |
| O1 | C14 | C15 | N5 | 179.8° | 179.9° |
| O1 | C14 | C15 | H15 | 0.2° | 0.0° |
| C14 | O1 | C16 | H17 | 61.5° | 165.8° |
| C14 | O1 | C16 | H16 | 178.2° | 73.6° |
| O2 | C13 | C14 | C12 | 179.9° | 179.9° |
| O2 | C13 | C14 | C15 | 179.9° | 179.7° |
| O2 | C13 | C12 | C11 | 179.6° | 179.8° |
| O2 | C13 | C12 | H14 | 0.4° | 0.2° |
| C13 | O2 | C17 | H18 | 94.0° | 73.7° |
| C13 | O2 | C17 | H19 | 146.8° | 165.7° |
| C13 | C14 | C15 | N5 | 0.2° | 0.1° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C14 | C13 | C12 | H14 | 179.5° | 179.9° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C15 | N5 | H15 | 180.0° | 179.9° |
| C14 | C15 | N5 | C11 | 0.5° | 0.1° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | N5 | 0.9° | 0.0° |
| C13 | C12 | C11 | C4 | 179.6° | 180.0° |
| C3 | C2 | C1 | C4 | 131.8° | 120.0° |
| C3 | C2 | C1 | H4 | 113.4° | 120.0° |
| C3 | C2 | C4 | C11 | 60.2° | 176.8° |
| C3 | C2 | C4 | H4 | 115.6° | 120.0° |
| C3 | C2 | C4 | N1 | 65.7° | 56.8° |
| C3 | C2 | C1 | H3 | 180.0° | 64.3° |
| C3 | C2 | C1 | H1 | 60.0° | 55.7° |
| C3 | C2 | C1 | H2 | 60.0° | 175.7° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.1° |
| C2 | C3 | H6 | H7 | 119.9° | 120.0° |
| C3 | C2 | C4 | H8 | 178.8° | 63.2° |
| C15 | N5 | C11 | C12 | 0.8° | 0.0° |
| C15 | N5 | C11 | C4 | 179.6° | 180.0° |
| C1 | C2 | C4 | C11 | 69.3° | 63.2° |
| C1 | C2 | C4 | H4 | 114.9° | 120.0° |
| C1 | C2 | C4 | N1 | 164.8° | 176.8° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 49.3° | 56.8° |
| C12 | C11 | N5 | C4 | 178.8° | 180.0° |
| C12 | C11 | C4 | C2 | 85.3° | 125.8° |
| C12 | C11 | C4 | N1 | 39.5° | 114.2° |
| C12 | C11 | C4 | H8 | 156.3° | 5.8° |
| N5 | C11 | C4 | C2 | 95.9° | 54.2° |
| N5 | C11 | C4 | N1 | 139.3° | 65.8° |
| N5 | C11 | C4 | H8 | 22.5° | 174.2° |
| N5 | C11 | C12 | H14 | 179.1° | 180.0° |
| C11 | N5 | C15 | H15 | 179.5° | 179.9° |
| C11 | C4 | C2 | N1 | 125.9° | 120.0° |
| C11 | C4 | C2 | H8 | 118.6° | 120.0° |
| C11 | C4 | N1 | H8 | 116.3° | 120.0° |
| C11 | C4 | N1 | C5 | 100.8° | 131.3° |
| C11 | C4 | C2 | H4 | 175.8° | 56.8° |
| C4 | C11 | C12 | H14 | 0.4° | 0.0° |
| C11 | C4 | N1 | H9 | 21.2° | 48.7° |
| C2 | C4 | N1 | H8 | 114.8° | 120.0° |
| C2 | C4 | N1 | C5 | 130.3° | 108.7° |
| C4 | C2 | C1 | H3 | 48.2° | 55.7° |
| C4 | C2 | C1 | H1 | 168.2° | 175.7° |
| C4 | C2 | C1 | H2 | 71.8° | 64.3° |
| C4 | C2 | C3 | H5 | 48.9° | 60.0° |
| C4 | C2 | C3 | H6 | 71.1° | 60.0° |
| C4 | C2 | C3 | H7 | 169.0° | 180.0° |
| C2 | C4 | N1 | H9 | 107.7° | 71.3° |
| C4 | N1 | C5 | H9 | 122.0° | 180.0° |
| C4 | N1 | C5 | N2 | 4.6° | 0.0° |
| C4 | N1 | C5 | C8 | 175.6° | 179.7° |
| N1 | C4 | C2 | H4 | 49.9° | 63.2° |
| N1 | C5 | N2 | C8 | 179.8° | 179.7° |
| N1 | C5 | C8 | C9 | 0.2° | 0.3° |
| N1 | C5 | N2 | C6 | 179.8° | 179.7° |
| N1 | C5 | C8 | C7 | 179.8° | 179.7° |
| C5 | N1 | C4 | H8 | 15.5° | 11.3° |
| N2 | C5 | C8 | C9 | 180.0° | 180.0° |
| N2 | C5 | C8 | C7 | 0.0° | 0.0° |
| C5 | N2 | C6 | N3 | 0.1° | 0.0° |
| C5 | N2 | C6 | H10 | 179.9° | 180.0° |
| N2 | C5 | N1 | H9 | 126.5° | 180.0° |
| C5 | C8 | C9 | C7 | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 180.0° | 179.9° |
| C8 | C5 | N2 | C6 | 0.0° | 0.1° |
| C5 | C8 | C7 | N4 | 179.9° | 180.0° |
| C5 | C8 | C7 | N3 | 0.1° | 0.0° |
| C5 | C8 | C9 | H11 | 0.0° | 0.0° |
| C8 | C5 | N1 | H9 | 53.7° | 0.3° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | N4 | 0.0° | 0.0° |
| C9 | C8 | C7 | N4 | 0.0° | 0.0° |
| C9 | C8 | C7 | N3 | 180.0° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | N4 | H12 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H13 | 179.9° | 179.9° |
| N2 | C6 | N3 | H10 | 180.0° | 179.9° |
| N2 | C6 | N3 | C7 | 0.1° | 0.0° |
| C8 | C7 | N4 | C10 | 0.1° | 0.0° |
| C8 | C7 | N3 | C6 | 0.1° | 0.0° |
| C8 | C7 | N4 | N3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C8 | C7 | N4 | H13 | 179.9° | 179.9° |
| C10 | N4 | C7 | H13 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.9° | 179.9° |
| N4 | C10 | C9 | H11 | 179.9° | 180.0° |
| C6 | N3 | C7 | N4 | 179.9° | 180.0° |
| C7 | N4 | C10 | H12 | 179.9° | 179.9° |
| C7 | N3 | C6 | H10 | 179.9° | 179.9° |
| N3 | C7 | N4 | H13 | 0.1° | 0.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 66.6° | 175.7° |
| H1 | C1 | C2 | H4 | 53.4° | 64.3° |
| H2 | C1 | C2 | H4 | 173.4° | 55.6° |
| H4 | C2 | C3 | H5 | 66.6° | 179.9° |
| H4 | C2 | C3 | H6 | 173.4° | 60.0° |
| H4 | C2 | C3 | H7 | 53.4° | 60.0° |
| H4 | C2 | C4 | H8 | 65.6° | 176.8° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | N1 | H9 | 137.5° | 168.7° |
| H12 | C10 | C9 | H11 | 0.1° | 0.1° |
| H12 | C10 | N4 | H13 | 0.1° | 0.0° |
| H17 | C16 | C17 | H18 | 176.5° | 59.7° |
| H17 | C16 | C17 | H19 | 57.2° | 60.9° |
| H16 | C16 | C17 | H18 | 56.2° | 179.7° |
| H16 | C16 | C17 | H19 | 63.1° | 59.7° |
