A1DBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C15 | O1 | sing | 1.43Å | 1.42Å | |
| C16 | O2 | sing | 1.43Å | 1.42Å | |
| O1 | C14 | sing | 1.36Å | 1.37Å | |
| O2 | C17 | sing | 1.36Å | 1.38Å | |
| C14 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C18 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| CL1 | C9 | sing | 1.74Å | 1.69Å | |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.42Å | 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 | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | 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 | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O1 | 110.0° | 107.6° |
| C15 | C16 | O2 | 110.0° | 107.6° |
| C16 | C15 | H16 | 109.3° | 109.7° |
| C16 | C15 | H15 | 109.4° | 109.7° |
| C15 | C16 | H18 | 109.4° | 109.8° |
| C15 | C16 | H17 | 109.4° | 109.7° |
| C15 | O1 | C14 | 113.8° | 116.7° |
| O1 | C15 | H16 | 109.3° | 110.9° |
| O1 | C15 | H15 | 109.3° | 109.1° |
| C16 | O2 | C17 | 114.9° | 116.7° |
| O2 | C16 | H18 | 109.4° | 111.0° |
| O2 | C16 | H17 | 109.3° | 109.0° |
| O1 | C14 | C17 | 121.3° | 120.8° |
| O1 | C14 | C13 | 118.8° | 119.4° |
| O2 | C17 | C14 | 121.6° | 120.8° |
| O2 | C17 | C18 | 118.8° | 119.4° |
| C17 | C14 | C13 | 119.9° | 119.8° |
| C14 | C17 | C18 | 119.6° | 119.8° |
| C14 | C13 | C12 | 120.4° | 120.1° |
| C14 | C13 | H14 | 119.8° | 120.0° |
| C17 | C18 | C11 | 120.3° | 120.1° |
| C17 | C18 | H19 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H14 | 119.8° | 119.9° |
| C3 | C2 | C1 | 109.0° | 109.4° |
| C3 | C2 | C4 | 111.7° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C18 | C11 | C12 | 119.8° | 120.1° |
| C18 | C11 | C4 | 119.5° | 119.9° |
| C11 | C18 | H19 | 119.8° | 119.9° |
| C1 | C2 | C4 | 112.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C2 | C4 | C11 | 112.8° | 109.5° |
| C2 | C4 | N1 | 111.1° | 109.5° |
| C4 | C2 | H4 | 107.6° | 109.5° |
| C2 | C4 | H8 | 107.3° | 109.5° |
| C12 | C11 | C4 | 120.7° | 119.9° |
| C11 | C12 | H13 | 120.0° | 119.9° |
| C11 | C4 | N1 | 109.4° | 109.5° |
| C11 | C4 | H8 | 107.7° | 109.5° |
| C4 | N1 | C5 | 124.3° | 120.1° |
| N1 | C4 | H8 | 108.5° | 109.4° |
| C4 | N1 | H9 | 105.6° | 120.0° |
| N1 | C5 | N2 | 121.3° | 120.8° |
| N1 | C5 | C8 | 119.5° | 120.9° |
| C5 | N1 | H9 | 105.6° | 119.9° |
| CL1 | C9 | C8 | 122.1° | 126.5° |
| CL1 | C9 | C10 | 129.7° | 126.6° |
| N2 | C5 | C8 | 119.2° | 118.3° |
| C5 | N2 | C6 | 119.1° | 121.0° |
| C5 | C8 | C9 | 137.5° | 135.1° |
| C5 | C8 | C7 | 115.5° | 118.7° |
| C8 | C9 | C10 | 108.1° | 106.9° |
| C9 | C8 | C7 | 107.0° | 106.2° |
| C9 | C10 | N4 | 108.1° | 109.7° |
| C9 | C10 | H11 | 126.0° | 125.2° |
| N2 | C6 | N3 | 127.7° | 122.8° |
| N2 | C6 | H10 | 116.1° | 118.6° |
| C8 | C7 | N4 | 106.5° | 107.2° |
| C8 | C7 | N3 | 125.3° | 118.5° |
| C10 | N4 | C7 | 110.3° | 110.0° |
| N4 | C10 | H11 | 126.0° | 125.1° |
| C10 | N4 | H12 | 124.8° | 125.0° |
| C6 | N3 | C7 | 113.1° | 120.7° |
| N3 | C6 | H10 | 116.1° | 118.6° |
| N4 | C7 | N3 | 128.2° | 134.2° |
| C7 | N4 | H12 | 124.9° | 125.0° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H16 | C15 | H15 | 109.5° | 109.7° |
| H18 | C16 | H17 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O1 | H16 | 120.1° | 120.0° |
| C16 | C15 | O1 | H15 | 120.1° | 118.9° |
| C15 | C16 | O2 | H18 | 120.1° | 120.1° |
| C15 | C16 | O2 | H17 | 120.1° | 118.9° |
| C16 | C15 | O1 | C14 | 48.0° | 47.0° |
| C15 | C16 | O2 | C17 | 43.1° | 47.1° |
| C16 | C15 | H16 | H15 | 119.8° | 120.6° |
| C15 | C16 | H18 | H17 | 119.8° | 120.7° |
| O1 | C15 | C16 | O2 | 61.5° | 60.9° |
| C15 | O1 | C14 | C17 | 18.7° | 17.3° |
| C15 | O1 | C14 | C13 | 161.1° | 162.1° |
| O1 | C15 | H16 | H15 | 119.7° | 120.7° |
| O1 | C15 | C16 | H18 | 58.6° | 60.0° |
| O1 | C15 | C16 | H17 | 178.4° | 179.3° |
| C16 | O2 | C17 | C14 | 13.9° | 17.5° |
| C16 | O2 | C17 | C18 | 166.0° | 162.0° |
| O2 | C16 | C15 | H16 | 58.6° | 59.9° |
| O2 | C16 | C15 | H15 | 178.5° | 179.5° |
| O2 | C16 | H18 | H17 | 119.7° | 120.5° |
| O1 | C14 | C17 | O2 | 0.2° | 0.2° |
| O1 | C14 | C17 | C13 | 179.8° | 179.4° |
| O1 | C14 | C17 | C18 | 179.8° | 179.7° |
| O1 | C14 | C13 | C12 | 179.8° | 180.0° |
| O1 | C14 | C13 | H14 | 0.2° | 0.0° |
| C14 | O1 | C15 | H16 | 72.1° | 73.0° |
| C14 | O1 | C15 | H15 | 168.1° | 165.9° |
| O2 | C17 | C14 | C18 | 179.9° | 179.5° |
| O2 | C17 | C14 | C13 | 179.9° | 179.6° |
| O2 | C17 | C18 | C11 | 179.9° | 179.9° |
| C17 | O2 | C16 | H18 | 77.0° | 73.0° |
| C17 | O2 | C16 | H17 | 163.2° | 166.1° |
| O2 | C17 | C18 | H19 | 0.1° | 0.3° |
| C17 | C14 | C13 | C12 | 0.0° | 0.6° |
| C14 | C17 | C18 | C11 | 0.1° | 0.5° |
| C17 | C14 | C13 | H14 | 180.0° | 179.4° |
| C14 | C17 | C18 | H19 | 179.8° | 179.8° |
| C13 | C14 | C17 | C18 | 0.0° | 0.9° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H13 | 179.9° | 179.7° |
| C17 | C18 | C11 | H19 | 180.0° | 179.6° |
| C17 | C18 | C11 | C12 | 0.2° | 0.1° |
| C17 | C18 | C11 | C4 | 179.9° | 179.9° |
| C13 | C12 | C11 | C18 | 0.2° | 0.4° |
| C13 | C12 | C11 | H13 | 180.0° | 179.6° |
| C13 | C12 | C11 | C4 | 179.9° | 179.7° |
| C3 | C2 | C1 | C4 | 124.7° | 120.0° |
| C3 | C2 | C1 | H4 | 116.7° | 120.0° |
| C3 | C2 | C4 | H4 | 118.1° | 120.0° |
| C3 | C2 | C4 | C11 | 66.5° | 60.0° |
| C3 | C2 | C4 | N1 | 170.3° | 179.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.1° |
| C2 | C3 | H7 | H5 | 119.9° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.1° |
| C3 | C2 | C4 | H8 | 51.8° | 60.0° |
| C18 | C11 | C4 | C2 | 73.2° | 100.1° |
| C18 | C11 | C12 | C4 | 179.7° | 179.9° |
| C18 | C11 | C4 | N1 | 50.9° | 139.9° |
| C18 | C11 | C12 | H13 | 179.8° | 180.0° |
| C18 | C11 | C4 | H8 | 168.6° | 20.0° |
| C1 | C2 | C4 | H4 | 118.7° | 120.0° |
| C1 | C2 | C4 | C11 | 170.3° | 180.0° |
| C1 | C2 | C4 | N1 | 47.1° | 60.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.1° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 71.4° | 60.0° |
| C2 | C4 | C11 | C12 | 107.1° | 80.0° |
| C2 | C4 | C11 | N1 | 124.1° | 120.0° |
| C2 | C4 | C11 | H8 | 118.1° | 120.0° |
| C2 | C4 | N1 | H8 | 117.7° | 120.0° |
| C2 | C4 | N1 | C5 | 129.1° | 85.0° |
| C4 | C2 | C3 | H6 | 54.7° | 180.0° |
| C4 | C2 | C3 | H7 | 65.3° | 60.0° |
| C4 | C2 | C3 | H5 | 174.7° | 60.0° |
| C4 | C2 | C1 | H1 | 55.3° | 60.0° |
| C4 | C2 | C1 | H2 | 175.3° | 60.0° |
| C4 | C2 | C1 | H3 | 64.7° | 180.0° |
| C2 | C4 | N1 | H9 | 108.8° | 95.0° |
| C12 | C11 | C4 | N1 | 128.8° | 40.0° |
| C11 | C12 | C13 | H14 | 179.9° | 179.9° |
| C12 | C11 | C18 | H19 | 179.7° | 179.5° |
| C12 | C11 | C4 | H8 | 11.0° | 160.0° |
| C11 | C4 | N1 | H8 | 117.2° | 120.0° |
| C11 | C4 | N1 | C5 | 105.7° | 155.0° |
| C4 | C11 | C12 | H13 | 0.1° | 0.0° |
| C4 | C11 | C18 | H19 | 0.1° | 0.4° |
| C11 | C4 | C2 | H4 | 51.6° | 60.0° |
| C11 | C4 | N1 | H9 | 16.3° | 25.0° |
| C4 | N1 | C5 | H9 | 122.0° | 179.9° |
| C4 | N1 | C5 | N2 | 10.9° | 0.0° |
| C4 | N1 | C5 | C8 | 169.6° | 180.0° |
| N1 | C4 | C2 | H4 | 71.6° | 60.0° |
| N1 | C5 | N2 | C8 | 179.5° | 179.9° |
| N1 | C5 | C8 | C9 | 0.8° | 0.2° |
| N1 | C5 | N2 | C6 | 179.7° | 179.9° |
| N1 | C5 | C8 | C7 | 179.7° | 180.0° |
| C5 | N1 | C4 | H8 | 11.5° | 35.0° |
| CL1 | C9 | C8 | C5 | 0.4° | 0.1° |
| CL1 | C9 | C8 | C10 | 179.7° | 180.0° |
| CL1 | C9 | C8 | C7 | 180.0° | 180.0° |
| CL1 | C9 | C10 | N4 | 179.9° | 179.9° |
| CL1 | C9 | C10 | H11 | 0.0° | 0.1° |
| N2 | C5 | C8 | C9 | 179.7° | 179.9° |
| N2 | C5 | C8 | C7 | 0.2° | 0.0° |
| C5 | N2 | C6 | N3 | 0.2° | 0.0° |
| C5 | N2 | C6 | H10 | 179.8° | 180.0° |
| N2 | C5 | N1 | H9 | 132.9° | 180.0° |
| C5 | C8 | C9 | C7 | 179.5° | 179.9° |
| C5 | C8 | C9 | C10 | 179.8° | 179.9° |
| C8 | C5 | N2 | C6 | 0.2° | 0.0° |
| C5 | C8 | C7 | N4 | 179.9° | 179.9° |
| C5 | C8 | C7 | N3 | 0.1° | 0.0° |
| C8 | C5 | N1 | H9 | 47.6° | 0.1° |
| C8 | C9 | C10 | N4 | 0.2° | 0.0° |
| C9 | C8 | C7 | N4 | 0.3° | 0.0° |
| C9 | C8 | C7 | N3 | 179.7° | 179.9° |
| C8 | C9 | C10 | H11 | 179.7° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | N4 | H11 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H12 | 179.9° | 179.9° |
| N2 | C6 | N3 | H10 | 180.0° | 179.9° |
| N2 | C6 | N3 | C7 | 0.1° | 0.1° |
| C8 | C7 | N4 | C10 | 0.1° | 0.0° |
| C8 | C7 | N3 | C6 | 0.0° | 0.0° |
| C8 | C7 | N4 | N3 | 180.0° | 179.9° |
| C8 | C7 | N4 | H12 | 179.9° | 179.9° |
| C10 | N4 | C7 | H12 | 180.0° | 179.9° |
| C10 | N4 | C7 | N3 | 179.9° | 179.9° |
| C6 | N3 | C7 | N4 | 180.0° | 179.9° |
| C7 | N4 | C10 | H11 | 179.9° | 179.9° |
| C7 | N3 | C6 | H10 | 179.9° | 180.0° |
| N3 | C7 | N4 | H12 | 0.1° | 0.2° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 63.3° | 59.9° |
| H7 | C3 | C2 | H4 | 176.7° | 60.1° |
| H5 | C3 | C2 | H4 | 56.7° | 180.0° |
| H13 | C12 | C13 | H14 | 0.1° | 0.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 63.3° | 180.0° |
| H2 | C1 | C2 | H4 | 56.7° | 60.1° |
| H3 | C1 | C2 | H4 | 176.7° | 59.9° |
| H11 | C10 | N4 | H12 | 0.1° | 0.0° |
| H16 | C15 | C16 | H18 | 178.7° | 179.2° |
| H16 | C15 | C16 | H17 | 61.5° | 58.5° |
| H15 | C15 | C16 | H18 | 61.4° | 58.6° |
| H15 | C15 | C16 | H17 | 58.4° | 62.1° |
| H4 | C2 | C4 | H8 | 170.0° | 180.0° |
| H8 | C4 | N1 | H9 | 133.5° | 145.0° |
