A1DB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C8 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C14 | C12 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| N9 | C8 | doub | 1.31Å | 1.27Å | Aromatic |
| N9 | O10 | sing | 1.21Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.42Å | 1.48Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C18 | N19 | sing | 1.47Å | 1.50Å | |
| O10 | C6 | sing | 1.35Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.49Å | |
| C6 | C4 | sing | 1.47Å | 1.49Å | |
| N19 | C21 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.36Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.33Å | Aromatic |
| S5 | C1 | sing | 1.76Å | 1.74Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C11 | C8 | 120.1° | 120.0° |
| O13 | C11 | C12 | 123.2° | 120.0° |
| C8 | C11 | C12 | 116.6° | 120.0° |
| C11 | C8 | N9 | 121.9° | 126.9° |
| C11 | C8 | C7 | 126.2° | 126.8° |
| C11 | C12 | C14 | 118.6° | 109.5° |
| C11 | C12 | H4 | 107.2° | 109.5° |
| C11 | C12 | H5 | 107.2° | 109.5° |
| C12 | C14 | C15 | 108.0° | 109.5° |
| C14 | C12 | H4 | 107.1° | 109.5° |
| C14 | C12 | H5 | 107.1° | 109.5° |
| C12 | C14 | H6 | 109.8° | 109.5° |
| C12 | C14 | H7 | 109.8° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.5° |
| C15 | C14 | H6 | 109.8° | 109.5° |
| C15 | C14 | H7 | 109.8° | 109.4° |
| C14 | C15 | H8 | 108.7° | 109.5° |
| C14 | C15 | H9 | 108.7° | 109.5° |
| C8 | N9 | O10 | 106.1° | 111.8° |
| N9 | C8 | C7 | 111.9° | 106.3° |
| N9 | O10 | C6 | 107.5° | 111.7° |
| C15 | C16 | C17 | 108.1° | 109.5° |
| C16 | C15 | H8 | 108.7° | 109.5° |
| C16 | C15 | H9 | 108.7° | 109.4° |
| C15 | C16 | H10 | 109.8° | 109.5° |
| C15 | C16 | H11 | 109.8° | 109.5° |
| C16 | C17 | C18 | 112.5° | 109.5° |
| C17 | C16 | H10 | 109.8° | 109.5° |
| C17 | C16 | H11 | 109.8° | 109.4° |
| C16 | C17 | H12 | 108.7° | 109.5° |
| C16 | C17 | H13 | 108.7° | 109.4° |
| C8 | C7 | C6 | 101.8° | 103.8° |
| C8 | C7 | H22 | 129.1° | 128.1° |
| C17 | C18 | N19 | 112.2° | 109.4° |
| C18 | C17 | H12 | 108.7° | 109.5° |
| C18 | C17 | H13 | 108.7° | 109.5° |
| C17 | C18 | H14 | 108.8° | 109.4° |
| C17 | C18 | H15 | 108.8° | 109.5° |
| C18 | N19 | C20 | 114.2° | 111.0° |
| C18 | N19 | C21 | 114.3° | 111.0° |
| N19 | C18 | H14 | 108.8° | 109.5° |
| N19 | C18 | H15 | 108.8° | 109.5° |
| O10 | C6 | C7 | 112.7° | 106.3° |
| O10 | C6 | C4 | 120.5° | 126.8° |
| C7 | C6 | C4 | 126.8° | 126.9° |
| C6 | C7 | H22 | 129.1° | 128.1° |
| C20 | N19 | C21 | 113.5° | 111.0° |
| N19 | C20 | H16 | 109.5° | 109.4° |
| N19 | C20 | H17 | 109.5° | 109.4° |
| N19 | C20 | H18 | 109.5° | 109.5° |
| C6 | C4 | C3 | 125.3° | 125.3° |
| C6 | C4 | S5 | 122.5° | 125.3° |
| N19 | C21 | H19 | 109.5° | 109.4° |
| N19 | C21 | H20 | 109.5° | 109.5° |
| N19 | C21 | H21 | 109.5° | 109.5° |
| C4 | C3 | C2 | 112.7° | 114.4° |
| C3 | C4 | S5 | 112.2° | 109.4° |
| C4 | C3 | H3 | 123.6° | 122.8° |
| C3 | C2 | C1 | 111.4° | 115.2° |
| C3 | C2 | H2 | 124.3° | 122.4° |
| C2 | C3 | H3 | 123.6° | 122.8° |
| C4 | S5 | C1 | 90.4° | 91.1° |
| C2 | C1 | S5 | 113.2° | 110.0° |
| C2 | C1 | H1 | 123.4° | 125.0° |
| C1 | C2 | H2 | 124.3° | 122.4° |
| S5 | C1 | H1 | 123.4° | 125.0° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.4° | 109.5° |
| H19 | C21 | H20 | 109.4° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C11 | C8 | C12 | 178.2° | 180.0° |
| O13 | C11 | C12 | C14 | 5.3° | 0.0° |
| O13 | C11 | C8 | N9 | 29.8° | 180.0° |
| O13 | C11 | C8 | C7 | 152.3° | 0.0° |
| O13 | C11 | C12 | H4 | 126.5° | 120.0° |
| O13 | C11 | C12 | H5 | 116.0° | 120.0° |
| C8 | C11 | C12 | C14 | 176.6° | 180.0° |
| C11 | C8 | N9 | C7 | 178.2° | 180.0° |
| C11 | C8 | N9 | O10 | 179.1° | 179.8° |
| C11 | C8 | C7 | C6 | 178.9° | 180.0° |
| C8 | C11 | C12 | H4 | 55.3° | 60.0° |
| C8 | C11 | C12 | H5 | 62.1° | 60.0° |
| C11 | C8 | C7 | H22 | 1.1° | 0.0° |
| C11 | C12 | C14 | H4 | 121.3° | 120.0° |
| C11 | C12 | C14 | H5 | 121.3° | 120.1° |
| C11 | C12 | C14 | C15 | 161.9° | 180.0° |
| C12 | C11 | C8 | N9 | 148.3° | 0.0° |
| C12 | C11 | C8 | C7 | 29.5° | 180.0° |
| C11 | C12 | H4 | H5 | 115.9° | 120.0° |
| C11 | C12 | C14 | H6 | 42.1° | 60.0° |
| C11 | C12 | C14 | H7 | 78.4° | 60.0° |
| C12 | C14 | C15 | H6 | 119.8° | 120.0° |
| C12 | C14 | C15 | H7 | 119.7° | 120.1° |
| C12 | C14 | C15 | C16 | 143.6° | 180.0° |
| C14 | C12 | H4 | H5 | 115.8° | 120.0° |
| C12 | C14 | H6 | H7 | 120.6° | 120.0° |
| C12 | C14 | C15 | H8 | 23.1° | 60.0° |
| C12 | C14 | C15 | H9 | 96.0° | 60.0° |
| C14 | C15 | C16 | H8 | 120.4° | 120.1° |
| C14 | C15 | C16 | H9 | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 171.2° | 180.0° |
| C15 | C14 | C12 | H4 | 76.8° | 60.0° |
| C15 | C14 | C12 | H5 | 40.6° | 60.0° |
| C15 | C14 | H6 | H7 | 120.7° | 119.9° |
| C14 | C15 | H8 | H9 | 118.7° | 120.0° |
| C14 | C15 | C16 | H10 | 51.4° | 59.9° |
| C14 | C15 | C16 | H11 | 69.1° | 60.0° |
| C8 | N9 | O10 | C6 | 0.7° | 0.4° |
| N9 | C8 | C7 | C6 | 0.9° | 0.1° |
| N9 | C8 | C7 | H22 | 179.1° | 180.0° |
| O10 | N9 | C8 | C7 | 0.9° | 0.2° |
| N9 | O10 | C6 | C7 | 0.1° | 0.4° |
| N9 | O10 | C6 | C4 | 179.9° | 179.9° |
| C15 | C16 | C17 | H10 | 119.8° | 120.1° |
| C15 | C16 | C17 | H11 | 119.8° | 120.0° |
| C15 | C16 | C17 | C18 | 177.0° | 180.0° |
| C16 | C15 | C14 | H6 | 96.7° | 59.9° |
| C16 | C15 | C14 | H7 | 23.8° | 60.0° |
| C16 | C15 | H8 | H9 | 118.7° | 119.9° |
| C15 | C16 | H10 | H11 | 120.7° | 120.0° |
| C15 | C16 | C17 | H12 | 62.6° | 60.0° |
| C15 | C16 | C17 | H13 | 56.5° | 60.0° |
| C16 | C17 | C18 | H12 | 120.5° | 120.0° |
| C16 | C17 | C18 | H13 | 120.5° | 120.0° |
| C16 | C17 | C18 | N19 | 177.8° | 180.0° |
| C17 | C16 | C15 | H8 | 68.4° | 59.9° |
| C17 | C16 | C15 | H9 | 50.8° | 60.0° |
| C17 | C16 | H10 | H11 | 120.6° | 119.9° |
| C16 | C17 | H12 | H13 | 118.6° | 119.9° |
| C16 | C17 | C18 | H14 | 57.4° | 60.0° |
| C16 | C17 | C18 | H15 | 61.8° | 60.0° |
| C8 | C7 | C6 | O10 | 0.4° | 0.3° |
| C8 | C7 | C6 | H22 | 180.0° | 180.0° |
| C8 | C7 | C6 | C4 | 179.5° | 180.0° |
| C17 | C18 | N19 | H14 | 120.4° | 119.9° |
| C17 | C18 | N19 | H15 | 120.4° | 120.0° |
| C17 | C18 | N19 | C20 | 174.8° | 170.0° |
| C17 | C18 | N19 | C21 | 41.9° | 66.1° |
| C18 | C17 | C16 | H10 | 57.2° | 60.0° |
| C18 | C17 | C16 | H11 | 63.3° | 60.0° |
| C18 | C17 | H12 | H13 | 118.6° | 120.1° |
| C17 | C18 | H14 | H15 | 118.8° | 120.0° |
| C18 | N19 | C20 | C21 | 133.3° | 123.9° |
| N19 | C18 | C17 | H12 | 61.7° | 60.0° |
| N19 | C18 | C17 | H13 | 57.3° | 60.0° |
| N19 | C18 | H14 | H15 | 118.8° | 120.1° |
| C18 | N19 | C20 | H16 | 180.0° | 60.0° |
| C18 | N19 | C20 | H17 | 60.0° | 180.0° |
| C18 | N19 | C20 | H18 | 60.0° | 60.1° |
| C18 | N19 | C21 | H19 | 180.0° | 60.0° |
| C18 | N19 | C21 | H20 | 60.0° | 179.9° |
| C18 | N19 | C21 | H21 | 60.0° | 59.9° |
| O10 | C6 | C7 | C4 | 180.0° | 179.7° |
| O10 | C6 | C4 | C3 | 40.9° | 0.4° |
| O10 | C6 | C4 | S5 | 138.9° | 180.0° |
| O10 | C6 | C7 | H22 | 179.6° | 179.8° |
| C7 | C6 | C4 | C3 | 139.1° | 180.0° |
| C7 | C6 | C4 | S5 | 41.1° | 0.4° |
| C20 | N19 | C18 | H14 | 54.5° | 50.0° |
| C20 | N19 | C18 | H15 | 64.8° | 70.0° |
| N19 | C20 | H16 | H17 | 120.0° | 119.9° |
| N19 | C20 | H16 | H18 | 120.0° | 120.0° |
| N19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C20 | N19 | C21 | H19 | 46.7° | 176.1° |
| C20 | N19 | C21 | H20 | 166.7° | 56.0° |
| C20 | N19 | C21 | H21 | 73.3° | 64.0° |
| C6 | C4 | C3 | S5 | 179.8° | 179.7° |
| C6 | C4 | C3 | C2 | 179.8° | 180.0° |
| C6 | C4 | S5 | C1 | 180.0° | 180.0° |
| C6 | C4 | C3 | H3 | 0.2° | 0.3° |
| C4 | C6 | C7 | H22 | 0.4° | 0.1° |
| C21 | N19 | C18 | H14 | 78.5° | 174.0° |
| C21 | N19 | C18 | H15 | 162.3° | 53.9° |
| C21 | N19 | C20 | H16 | 46.6° | 63.9° |
| C21 | N19 | C20 | H17 | 73.4° | 56.0° |
| C21 | N19 | C20 | H18 | 166.7° | 176.0° |
| N19 | C21 | H19 | H20 | 120.0° | 120.0° |
| N19 | C21 | H19 | H21 | 120.0° | 120.0° |
| N19 | C21 | H20 | H21 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | S5 | C1 | 0.2° | 0.4° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | C4 | S5 | 0.3° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | S5 | 0.2° | 0.3° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C4 | S5 | C1 | C2 | 0.0° | 0.4° |
| C4 | S5 | C1 | H1 | 180.0° | 179.9° |
| S5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | S5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.6° | 179.7° |
| S5 | C1 | C2 | H2 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.2° |
| H4 | C12 | C14 | H6 | 163.4° | 180.0° |
| H4 | C12 | C14 | H7 | 43.0° | 60.0° |
| H5 | C12 | C14 | H6 | 79.2° | 60.1° |
| H5 | C12 | C14 | H7 | 160.3° | 180.0° |
| H6 | C14 | C15 | H8 | 142.9° | 180.0° |
| H6 | C14 | C15 | H9 | 23.8° | 60.1° |
| H7 | C14 | C15 | H8 | 96.6° | 60.1° |
| H7 | C14 | C15 | H9 | 144.2° | 180.0° |
| H8 | C15 | C16 | H10 | 171.9° | 180.0° |
| H8 | C15 | C16 | H11 | 51.4° | 60.0° |
| H9 | C15 | C16 | H10 | 69.0° | 60.1° |
| H9 | C15 | C16 | H11 | 170.5° | 179.9° |
| H10 | C16 | C17 | H12 | 177.7° | 180.0° |
| H10 | C16 | C17 | H13 | 63.3° | 60.1° |
| H11 | C16 | C17 | H12 | 57.2° | 60.0° |
| H11 | C16 | C17 | H13 | 176.3° | 180.0° |
| H12 | C17 | C18 | H14 | 177.9° | 180.0° |
| H12 | C17 | C18 | H15 | 58.6° | 60.0° |
| H13 | C17 | C18 | H14 | 63.1° | 60.0° |
| H13 | C17 | C18 | H15 | 177.7° | 180.0° |
| H16 | C20 | H17 | H18 | 120.0° | 120.1° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
