A1DBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O1 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| O1 | C14 | sing | 1.36Å | 1.37Å | |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N5 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C11 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | |
| C5 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | 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 | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | 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) |
| O1 | C16 | C17 | 111.1° | 108.3° |
| C16 | O1 | C14 | 115.6° | 116.4° |
| O1 | C16 | H16 | 109.0° | 109.7° |
| O1 | C16 | H17 | 109.1° | 109.7° |
| C16 | C17 | O2 | 109.4° | 108.3° |
| C16 | C17 | H18 | 109.5° | 109.7° |
| C16 | C17 | H19 | 109.5° | 109.8° |
| C17 | C16 | H16 | 109.1° | 110.1° |
| C17 | C16 | H17 | 109.1° | 109.4° |
| O1 | C14 | C15 | 119.9° | 120.2° |
| O1 | C14 | C13 | 121.5° | 120.7° |
| C17 | O2 | C13 | 115.1° | 116.5° |
| O2 | C17 | H18 | 109.5° | 109.7° |
| O2 | C17 | H19 | 109.5° | 109.7° |
| C15 | C14 | C13 | 118.7° | 119.1° |
| C14 | C15 | N5 | 123.3° | 120.5° |
| C14 | C15 | H15 | 118.3° | 119.7° |
| C14 | C13 | O2 | 121.3° | 121.1° |
| C14 | C13 | C12 | 118.5° | 118.6° |
| C15 | N5 | C11 | 117.7° | 122.0° |
| N5 | C15 | H15 | 118.4° | 119.7° |
| O2 | C13 | C12 | 120.2° | 120.4° |
| C13 | C12 | C11 | 118.5° | 118.9° |
| C13 | C12 | H14 | 120.8° | 120.5° |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C1 | C2 | C4 | 113.2° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.8° | 109.5° |
| N5 | C11 | C12 | 123.4° | 120.9° |
| N5 | C11 | C4 | 115.9° | 119.6° |
| C12 | C11 | C4 | 120.7° | 119.5° |
| C11 | C12 | H14 | 120.7° | 120.6° |
| C3 | C2 | C4 | 113.3° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C3 | C2 | H4 | 106.8° | 109.4° |
| C11 | C4 | C2 | 114.5° | 109.5° |
| C11 | C4 | N1 | 111.2° | 109.4° |
| C11 | C4 | H8 | 107.2° | 109.5° |
| C2 | C4 | N1 | 108.8° | 109.5° |
| C4 | C2 | H4 | 106.7° | 109.4° |
| C2 | C4 | H8 | 106.9° | 109.5° |
| C4 | N1 | C5 | 122.3° | 120.0° |
| N1 | C4 | H8 | 108.0° | 109.5° |
| C4 | N1 | H9 | 106.2° | 120.1° |
| N1 | C5 | C8 | 120.6° | 120.9° |
| N1 | C5 | N2 | 119.6° | 120.9° |
| C5 | N1 | H9 | 106.2° | 120.0° |
| C8 | C5 | N2 | 119.8° | 118.3° |
| C5 | C8 | C9 | 137.8° | 135.1° |
| C5 | C8 | C7 | 114.9° | 118.7° |
| C5 | N2 | C6 | 118.7° | 121.1° |
| C8 | C9 | C10 | 106.8° | 106.8° |
| C9 | C8 | C7 | 107.3° | 106.3° |
| C8 | C9 | H11 | 126.6° | 126.6° |
| C9 | C10 | N4 | 109.0° | 109.8° |
| C10 | C9 | H11 | 126.6° | 126.6° |
| C9 | C10 | H12 | 125.5° | 125.1° |
| C8 | C7 | N4 | 107.1° | 107.1° |
| C8 | C7 | N3 | 125.3° | 118.6° |
| N2 | C6 | N3 | 127.6° | 122.7° |
| N2 | C6 | H10 | 116.2° | 118.7° |
| C10 | N4 | C7 | 109.7° | 110.0° |
| N4 | C10 | H12 | 125.5° | 125.1° |
| C10 | N4 | H13 | 125.2° | 125.0° |
| C6 | N3 | C7 | 113.8° | 120.7° |
| N3 | C6 | H10 | 116.2° | 118.6° |
| N4 | C7 | N3 | 127.6° | 134.3° |
| C7 | N4 | H13 | 125.2° | 124.9° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.4° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.7° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C16 | C17 | H16 | 120.2° | 119.9° |
| O1 | C16 | C17 | H17 | 120.3° | 119.5° |
| O1 | C16 | C17 | O2 | 58.2° | 59.9° |
| C16 | O1 | C14 | C15 | 167.6° | 163.2° |
| C16 | O1 | C14 | C13 | 12.2° | 17.8° |
| O1 | C16 | C17 | H18 | 178.2° | 59.8° |
| O1 | C16 | C17 | H19 | 61.8° | 179.6° |
| O1 | C16 | H16 | H17 | 119.2° | 120.6° |
| C17 | C16 | O1 | C14 | 40.4° | 46.6° |
| C16 | C17 | O2 | H18 | 120.0° | 119.7° |
| C16 | C17 | O2 | H19 | 120.0° | 119.8° |
| C16 | C17 | O2 | C13 | 46.9° | 46.1° |
| C16 | C17 | H18 | H19 | 120.0° | 120.6° |
| C17 | C16 | H16 | H17 | 119.2° | 120.4° |
| O1 | C14 | C15 | C13 | 179.8° | 179.0° |
| O1 | C14 | C15 | N5 | 180.0° | 179.7° |
| O1 | C14 | C13 | O2 | 0.1° | 0.8° |
| O1 | C14 | C13 | C12 | 179.8° | 179.4° |
| O1 | C14 | C15 | H15 | 0.0° | 1.1° |
| C14 | O1 | C16 | H16 | 79.8° | 73.5° |
| C14 | O1 | C16 | H17 | 160.7° | 165.9° |
| C17 | O2 | C13 | C14 | 19.4° | 17.3° |
| C17 | O2 | C13 | C12 | 160.6° | 163.0° |
| O2 | C17 | H18 | H19 | 120.0° | 120.5° |
| O2 | C17 | C16 | H16 | 62.0° | 60.0° |
| O2 | C17 | C16 | H17 | 178.5° | 179.4° |
| C14 | C15 | N5 | H15 | 180.0° | 179.2° |
| C15 | C14 | C13 | O2 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.4° |
| C14 | C15 | N5 | C11 | 0.0° | 0.5° |
| C13 | C14 | C15 | N5 | 0.2° | 0.7° |
| C14 | C13 | O2 | C12 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C14 | C13 | C12 | H14 | 179.7° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C15 | N5 | C11 | C12 | 0.4° | 0.0° |
| C15 | N5 | C11 | C4 | 179.8° | 180.0° |
| O2 | C13 | C12 | C11 | 179.8° | 179.7° |
| O2 | C13 | C12 | H14 | 0.2° | 0.0° |
| C13 | O2 | C17 | H18 | 166.9° | 73.7° |
| C13 | O2 | C17 | H19 | 73.1° | 165.8° |
| C13 | C12 | C11 | N5 | 0.5° | 0.3° |
| C13 | C12 | C11 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | C4 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 127.5° | 120.0° |
| C1 | C2 | C3 | H4 | 115.4° | 120.1° |
| C1 | C2 | C4 | C11 | 62.9° | 60.0° |
| C1 | C2 | C4 | H4 | 117.2° | 120.0° |
| C1 | C2 | C4 | N1 | 62.2° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 59.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 178.5° | 60.0° |
| N5 | C11 | C12 | C4 | 179.4° | 180.0° |
| N5 | C11 | C4 | C2 | 91.9° | 55.0° |
| N5 | C11 | C4 | N1 | 31.9° | 65.0° |
| N5 | C11 | C12 | H14 | 179.5° | 180.0° |
| C11 | N5 | C15 | H15 | 180.0° | 179.7° |
| N5 | C11 | C4 | H8 | 149.8° | 175.0° |
| C12 | C11 | C4 | C2 | 88.7° | 125.0° |
| C12 | C11 | C4 | N1 | 147.5° | 115.0° |
| C12 | C11 | C4 | H8 | 29.7° | 5.0° |
| C3 | C2 | C4 | C11 | 62.7° | 179.9° |
| C3 | C2 | C4 | H4 | 117.2° | 119.9° |
| C3 | C2 | C4 | N1 | 172.2° | 60.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 119.9° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C4 | H8 | 55.8° | 60.0° |
| C11 | C4 | C2 | N1 | 125.1° | 119.9° |
| C11 | C4 | C2 | H8 | 118.5° | 120.1° |
| C11 | C4 | N1 | H8 | 117.3° | 120.0° |
| C11 | C4 | N1 | C5 | 133.4° | 155.0° |
| C4 | C11 | C12 | H14 | 0.1° | 0.1° |
| C11 | C4 | C2 | H4 | 179.9° | 60.0° |
| C11 | C4 | N1 | H9 | 104.8° | 25.0° |
| C2 | C4 | N1 | H8 | 115.6° | 120.0° |
| C2 | C4 | N1 | C5 | 99.6° | 85.0° |
| C4 | C2 | C3 | H6 | 52.5° | 180.0° |
| C4 | C2 | C3 | H7 | 67.5° | 60.0° |
| C4 | C2 | C3 | H5 | 172.5° | 60.1° |
| C4 | C2 | C1 | H2 | 52.5° | 60.0° |
| C4 | C2 | C1 | H1 | 172.5° | 60.0° |
| C4 | C2 | C1 | H3 | 67.5° | 180.0° |
| C2 | C4 | N1 | H9 | 22.2° | 95.0° |
| C4 | N1 | C5 | H9 | 121.8° | 180.0° |
| C4 | N1 | C5 | C8 | 158.4° | 180.0° |
| C4 | N1 | C5 | N2 | 21.6° | 0.0° |
| N1 | C4 | C2 | H4 | 55.0° | 59.9° |
| N1 | C5 | C8 | N2 | 180.0° | 180.0° |
| N1 | C5 | C8 | C9 | 0.6° | 0.0° |
| N1 | C5 | C8 | C7 | 179.8° | 179.9° |
| N1 | C5 | N2 | C6 | 179.6° | 180.0° |
| C5 | N1 | C4 | H8 | 16.0° | 35.0° |
| C5 | C8 | C9 | C7 | 179.7° | 179.9° |
| C5 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | C5 | N2 | C6 | 0.5° | 0.0° |
| C5 | C8 | C7 | N4 | 179.8° | 180.0° |
| C5 | C8 | C7 | N3 | 0.0° | 0.1° |
| C5 | C8 | C9 | H11 | 0.0° | 0.0° |
| C8 | C5 | N1 | H9 | 79.8° | 0.0° |
| N2 | C5 | C8 | C9 | 179.4° | 180.0° |
| N2 | C5 | C8 | C7 | 0.3° | 0.0° |
| C5 | N2 | C6 | N3 | 0.4° | 0.0° |
| C5 | N2 | C6 | H10 | 179.6° | 180.0° |
| N2 | C5 | N1 | H9 | 100.2° | 179.9° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.2° | 0.1° |
| C9 | C8 | C7 | N4 | 0.5° | 0.1° |
| C9 | C8 | C7 | N3 | 179.8° | 180.0° |
| C8 | C9 | C10 | H12 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C10 | N4 | H12 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H13 | 179.9° | 180.0° |
| C8 | C7 | N4 | C10 | 0.4° | 0.0° |
| C8 | C7 | N3 | C6 | 0.1° | 0.1° |
| C8 | C7 | N4 | N3 | 179.7° | 179.9° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C8 | C7 | N4 | H13 | 179.6° | 179.9° |
| N2 | C6 | N3 | H10 | 180.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.1° | 0.0° |
| C10 | N4 | C7 | H13 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.9° | 179.9° |
| N4 | C10 | C9 | H11 | 179.8° | 180.0° |
| C6 | N3 | C7 | N4 | 179.8° | 179.9° |
| C7 | N4 | C10 | H12 | 179.9° | 180.0° |
| C7 | N3 | C6 | H10 | 179.9° | 180.0° |
| N3 | C7 | N4 | H13 | 0.1° | 0.1° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 64.6° | 60.1° |
| H7 | C3 | C2 | H4 | 175.4° | 60.0° |
| H5 | C3 | C2 | H4 | 55.4° | 180.0° |
| H11 | C9 | C10 | H12 | 0.1° | 0.0° |
| H18 | C17 | C16 | H16 | 58.0° | 179.7° |
| H18 | C17 | C16 | H17 | 61.5° | 59.7° |
| H19 | C17 | C16 | H16 | 178.0° | 59.7° |
| H19 | C17 | C16 | H17 | 58.5° | 60.9° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 64.7° | 180.0° |
| H1 | C1 | C2 | H4 | 55.4° | 60.0° |
| H3 | C1 | C2 | H4 | 175.3° | 60.0° |
| H12 | C10 | N4 | H13 | 0.2° | 0.1° |
| H4 | C2 | C4 | H8 | 61.3° | 179.9° |
| H8 | C4 | N1 | H9 | 137.8° | 145.0° |
