A1DBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.54Å | 1.54Å | |
| C13 | O2 | sing | 1.43Å | 1.43Å | |
| C12 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| O2 | C14 | sing | 1.36Å | 1.37Å | |
| C11 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C7 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C6 | sing | 1.38Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C19 | sing | 1.46Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | O2 | 112.6° | 108.4° |
| C13 | C12 | O1 | 113.8° | 108.2° |
| C13 | C12 | H12 | 108.4° | 109.7° |
| C13 | C12 | H11 | 108.4° | 109.7° |
| C12 | C13 | H14 | 108.7° | 109.7° |
| C12 | C13 | H13 | 108.7° | 109.7° |
| C13 | O2 | C14 | 116.8° | 116.8° |
| O2 | C13 | H14 | 108.7° | 109.5° |
| O2 | C13 | H13 | 108.7° | 109.8° |
| C12 | O1 | C11 | 117.0° | 116.7° |
| O1 | C12 | H12 | 108.4° | 109.7° |
| O1 | C12 | H11 | 108.4° | 109.8° |
| O1 | C11 | C14 | 121.8° | 120.8° |
| O1 | C11 | C10 | 118.4° | 119.4° |
| O2 | C14 | C11 | 121.9° | 120.7° |
| O2 | C14 | C15 | 118.2° | 119.4° |
| C14 | C11 | C10 | 119.7° | 119.8° |
| C11 | C14 | C15 | 119.9° | 119.9° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C14 | C15 | C8 | 120.5° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C18 | C16 | C7 | 113.1° | 109.5° |
| C18 | C16 | C17 | 108.9° | 109.5° |
| C18 | C16 | H16 | 107.7° | 109.5° |
| C16 | C18 | H20 | 109.5° | 109.5° |
| C16 | C18 | H21 | 109.5° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C15 | C8 | C9 | 119.6° | 120.1° |
| C15 | C8 | C7 | 119.5° | 119.9° |
| C8 | C15 | H15 | 119.7° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C7 | C16 | C17 | 111.6° | 109.4° |
| C16 | C7 | C8 | 113.9° | 109.5° |
| C16 | C7 | N4 | 108.5° | 109.4° |
| C7 | C16 | H16 | 107.6° | 109.5° |
| C16 | C7 | H8 | 107.2° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H19 | 109.5° | 109.4° |
| C16 | C17 | H18 | 109.5° | 109.4° |
| C17 | C16 | H16 | 107.7° | 109.5° |
| C8 | C7 | N4 | 111.2° | 109.4° |
| C8 | C7 | H8 | 107.5° | 109.5° |
| C7 | N4 | C6 | 123.5° | 120.0° |
| N4 | C7 | H8 | 108.3° | 109.5° |
| C7 | N4 | H7 | 105.9° | 120.1° |
| N4 | C6 | N3 | 120.3° | 120.8° |
| N4 | C6 | C19 | 120.1° | 120.8° |
| C6 | N4 | H7 | 105.8° | 120.0° |
| C1 | C2 | C19 | 126.4° | 126.6° |
| C1 | C2 | C3 | 126.5° | 126.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| N3 | C6 | C19 | 119.5° | 118.3° |
| C6 | N3 | C5 | 118.8° | 121.0° |
| C6 | C19 | C2 | 137.2° | 135.1° |
| C6 | C19 | C4 | 115.3° | 118.7° |
| C19 | C2 | C3 | 107.1° | 106.8° |
| C2 | C19 | C4 | 107.5° | 106.2° |
| C2 | C3 | N1 | 108.6° | 109.8° |
| C2 | C3 | H4 | 125.7° | 125.1° |
| N3 | C5 | N2 | 127.7° | 122.7° |
| N3 | C5 | H6 | 116.1° | 118.7° |
| C19 | C4 | N1 | 106.7° | 107.2° |
| C19 | C4 | N2 | 125.2° | 118.5° |
| C3 | N1 | C4 | 110.1° | 110.1° |
| N1 | C3 | H4 | 125.7° | 125.1° |
| C3 | N1 | H5 | 124.9° | 125.0° |
| C5 | N2 | C4 | 113.5° | 120.7° |
| N2 | C5 | H6 | 116.2° | 118.6° |
| N1 | C4 | N2 | 128.1° | 134.3° |
| C4 | N1 | H5 | 124.9° | 125.0° |
| H12 | C12 | H11 | 109.5° | 109.7° |
| H17 | C17 | H19 | 109.4° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H14 | C13 | H13 | 109.4° | 109.7° |
| H20 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | O2 | H14 | 120.5° | 119.7° |
| C12 | C13 | O2 | H13 | 120.5° | 119.8° |
| C13 | C12 | O1 | H12 | 120.6° | 119.6° |
| C13 | C12 | O1 | H11 | 120.6° | 119.7° |
| C13 | C12 | O1 | C11 | 33.5° | 46.2° |
| C12 | C13 | O2 | C14 | 36.4° | 45.9° |
| C13 | C12 | H12 | H11 | 118.0° | 120.6° |
| C12 | C13 | H14 | H13 | 118.6° | 120.5° |
| O2 | C13 | C12 | O1 | 47.0° | 59.5° |
| C13 | O2 | C14 | C11 | 13.5° | 17.1° |
| C13 | O2 | C14 | C15 | 165.6° | 162.6° |
| O2 | C13 | C12 | H12 | 167.6° | 60.2° |
| O2 | C13 | C12 | H11 | 73.7° | 179.2° |
| O2 | C13 | H14 | H13 | 118.5° | 120.6° |
| C12 | O1 | C11 | C14 | 10.0° | 17.4° |
| C12 | O1 | C11 | C10 | 168.7° | 162.9° |
| O1 | C12 | H12 | H11 | 118.0° | 120.7° |
| O1 | C12 | C13 | H14 | 167.5° | 60.1° |
| O1 | C12 | C13 | H13 | 73.5° | 179.4° |
| O1 | C11 | C14 | O2 | 1.5° | 0.4° |
| O1 | C11 | C14 | C10 | 178.6° | 179.7° |
| O1 | C11 | C14 | C15 | 179.4° | 179.3° |
| O1 | C11 | C10 | C9 | 179.2° | 179.6° |
| C11 | O1 | C12 | H12 | 154.1° | 73.5° |
| C11 | O1 | C12 | H11 | 87.2° | 165.9° |
| O1 | C11 | C10 | H10 | 0.8° | 0.4° |
| O2 | C14 | C11 | C15 | 179.1° | 179.7° |
| O2 | C14 | C11 | C10 | 179.9° | 179.8° |
| O2 | C14 | C15 | C8 | 179.6° | 179.7° |
| C14 | O2 | C13 | H14 | 156.9° | 73.7° |
| C14 | O2 | C13 | H13 | 84.1° | 165.7° |
| O2 | C14 | C15 | H15 | 0.4° | 0.1° |
| C14 | C11 | C10 | C9 | 0.5° | 0.1° |
| C11 | C14 | C15 | C8 | 0.4° | 0.6° |
| C14 | C11 | C10 | H10 | 179.5° | 179.9° |
| C11 | C14 | C15 | H15 | 179.6° | 179.8° |
| C10 | C11 | C14 | C15 | 0.8° | 0.5° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C14 | C15 | C8 | H15 | 180.0° | 179.6° |
| C14 | C15 | C8 | C9 | 0.2° | 0.4° |
| C14 | C15 | C8 | C7 | 179.8° | 179.5° |
| C10 | C9 | C8 | C15 | 0.5° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 179.9° | 179.8° |
| C18 | C16 | C7 | C17 | 123.2° | 120.0° |
| C18 | C16 | C7 | H16 | 118.8° | 120.0° |
| C18 | C16 | C17 | H16 | 116.6° | 120.1° |
| C18 | C16 | C7 | C8 | 67.4° | 180.0° |
| C18 | C16 | C7 | N4 | 168.1° | 60.0° |
| C18 | C16 | C17 | H17 | 180.0° | 60.0° |
| C18 | C16 | C17 | H19 | 60.0° | 60.1° |
| C18 | C16 | C17 | H18 | 60.0° | 180.0° |
| C16 | C18 | H20 | H21 | 120.0° | 120.0° |
| C16 | C18 | H20 | H22 | 120.0° | 120.1° |
| C16 | C18 | H21 | H22 | 120.0° | 120.0° |
| C18 | C16 | C7 | H8 | 51.3° | 60.0° |
| C15 | C8 | C9 | C7 | 179.5° | 179.9° |
| C15 | C8 | C7 | C16 | 83.7° | 100.1° |
| C15 | C8 | C7 | N4 | 39.4° | 140.0° |
| C15 | C8 | C9 | H9 | 179.5° | 179.9° |
| C15 | C8 | C7 | H8 | 157.8° | 19.9° |
| C9 | C8 | C7 | C16 | 96.8° | 80.0° |
| C9 | C8 | C7 | N4 | 140.2° | 39.9° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C8 | C15 | H15 | 179.8° | 180.0° |
| C9 | C8 | C7 | H8 | 21.8° | 160.0° |
| C7 | C16 | C17 | H16 | 117.9° | 120.0° |
| C16 | C7 | C8 | N4 | 123.0° | 119.9° |
| C16 | C7 | C8 | H8 | 118.6° | 120.0° |
| C16 | C7 | N4 | H8 | 116.0° | 120.0° |
| C16 | C7 | N4 | C6 | 129.8° | 85.0° |
| C7 | C16 | C17 | H17 | 54.5° | 60.0° |
| C7 | C16 | C17 | H19 | 174.4° | 180.0° |
| C7 | C16 | C17 | H18 | 65.6° | 60.0° |
| C7 | C16 | C18 | H20 | 180.0° | 60.0° |
| C7 | C16 | C18 | H21 | 60.0° | 179.9° |
| C7 | C16 | C18 | H22 | 60.0° | 60.0° |
| C16 | C7 | N4 | H7 | 108.3° | 95.0° |
| C17 | C16 | C7 | C8 | 169.3° | 60.0° |
| C17 | C16 | C7 | N4 | 44.8° | 180.0° |
| C16 | C17 | H17 | H19 | 120.0° | 120.0° |
| C16 | C17 | H17 | H18 | 120.0° | 120.0° |
| C16 | C17 | H19 | H18 | 120.0° | 119.9° |
| C17 | C16 | C18 | H20 | 55.4° | 180.0° |
| C17 | C16 | C18 | H21 | 175.3° | 60.0° |
| C17 | C16 | C18 | H22 | 64.6° | 59.9° |
| C17 | C16 | C7 | H8 | 71.9° | 60.0° |
| C8 | C7 | N4 | H8 | 117.9° | 120.1° |
| C8 | C7 | N4 | C6 | 104.1° | 155.1° |
| C7 | C8 | C9 | H9 | 0.1° | 0.0° |
| C7 | C8 | C15 | H15 | 0.2° | 0.1° |
| C8 | C7 | C16 | H16 | 51.4° | 59.9° |
| C8 | C7 | N4 | H7 | 17.8° | 25.0° |
| C7 | N4 | C6 | H7 | 121.9° | 179.9° |
| C7 | N4 | C6 | N3 | 15.2° | 0.1° |
| C7 | N4 | C6 | C19 | 165.3° | 180.0° |
| N4 | C7 | C16 | H16 | 73.1° | 60.0° |
| N4 | C6 | N3 | C19 | 179.5° | 179.9° |
| N4 | C6 | C19 | C2 | 0.8° | 0.1° |
| N4 | C6 | N3 | C5 | 179.8° | 180.0° |
| N4 | C6 | C19 | C4 | 179.7° | 179.9° |
| C6 | N4 | C7 | H8 | 13.7° | 35.0° |
| C1 | C2 | C19 | C6 | 0.9° | 0.0° |
| C1 | C2 | C19 | C3 | 179.3° | 180.0° |
| C1 | C2 | C19 | C4 | 179.5° | 180.0° |
| C1 | C2 | C3 | N1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H4 | 0.6° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N3 | C6 | C19 | C2 | 179.7° | 180.0° |
| N3 | C6 | C19 | C4 | 0.1° | 0.0° |
| C6 | N3 | C5 | N2 | 0.1° | 0.1° |
| C6 | N3 | C5 | H6 | 179.9° | 180.0° |
| N3 | C6 | N4 | H7 | 137.1° | 180.0° |
| C6 | C19 | C2 | C4 | 179.6° | 180.0° |
| C6 | C19 | C2 | C3 | 179.8° | 180.0° |
| C19 | C6 | N3 | C5 | 0.2° | 0.1° |
| C6 | C19 | C4 | N1 | 179.8° | 180.0° |
| C6 | C19 | C4 | N2 | 0.1° | 0.0° |
| C19 | C6 | N4 | H7 | 43.4° | 0.0° |
| C19 | C2 | C3 | N1 | 0.2° | 0.0° |
| C2 | C19 | C4 | N1 | 0.1° | 0.0° |
| C2 | C19 | C4 | N2 | 179.6° | 180.0° |
| C19 | C2 | C3 | H4 | 179.8° | 180.0° |
| C19 | C2 | C1 | H1 | 89.6° | 90.0° |
| C19 | C2 | C1 | H2 | 150.4° | 150.0° |
| C19 | C2 | C1 | H3 | 30.4° | 30.0° |
| C3 | C2 | C19 | C4 | 0.2° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 89.6° | 89.9° |
| C3 | C2 | C1 | H2 | 30.5° | 30.0° |
| C3 | C2 | C1 | H3 | 150.4° | 150.0° |
| C2 | C3 | N1 | H5 | 179.9° | 179.9° |
| N3 | C5 | N2 | H6 | 180.0° | 179.9° |
| N3 | C5 | N2 | C4 | 0.1° | 0.0° |
| C19 | C4 | N1 | C3 | 0.0° | 0.0° |
| C19 | C4 | N2 | C5 | 0.2° | 0.0° |
| C19 | C4 | N1 | N2 | 179.7° | 179.9° |
| C19 | C4 | N1 | H5 | 180.0° | 180.0° |
| C3 | N1 | C4 | H5 | 180.0° | 179.9° |
| C3 | N1 | C4 | N2 | 179.7° | 179.9° |
| C5 | N2 | C4 | N1 | 179.9° | 179.9° |
| C4 | N1 | C3 | H4 | 179.9° | 180.0° |
| C4 | N2 | C5 | H6 | 179.9° | 180.0° |
| N2 | C4 | N1 | H5 | 0.3° | 0.1° |
| H4 | C3 | N1 | H5 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.3° |
| H12 | C12 | C13 | H14 | 71.9° | 179.7° |
| H12 | C12 | C13 | H13 | 47.1° | 59.7° |
| H11 | C12 | C13 | H14 | 46.8° | 59.7° |
| H11 | C12 | C13 | H13 | 165.9° | 60.9° |
| H17 | C17 | H19 | H18 | 120.0° | 120.1° |
| H17 | C17 | C16 | H16 | 63.4° | 180.0° |
| H19 | C17 | C16 | H16 | 56.6° | 60.0° |
| H18 | C17 | C16 | H16 | 176.6° | 59.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H16 | C16 | C18 | H20 | 61.2° | 60.0° |
| H16 | C16 | C18 | H21 | 58.7° | 60.0° |
| H16 | C16 | C18 | H22 | 178.8° | 180.0° |
| H16 | C16 | C7 | H8 | 170.1° | 180.0° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
| H8 | C7 | N4 | H7 | 135.6° | 145.0° |
