2T9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O32 | N31 | doub | 1.22Å | 1.23Å | |
| N31 | O33 | sing | 1.22Å | 1.23Å | |
| N31 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| N10 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| N26 | C25 | sing | 1.40Å | 1.39Å | |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.47Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C20 | C23 | sing | 1.48Å | 1.49Å | |
| C20 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| O16 | C14 | doub | 1.21Å | 1.34Å | |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O15 | sing | 1.34Å | 1.21Å | |
| C18 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| C30 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | N29 | sing | 1.40Å | 1.40Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| N29 | H17 | sing | 0.97Å | 1.00Å | |
| N29 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O32 | N31 | O33 | 121.1° | 120.0° |
| O32 | N31 | C6 | 120.1° | 120.0° |
| O33 | N31 | C6 | 118.8° | 120.0° |
| N31 | C6 | C5 | 121.0° | 119.9° |
| N31 | C6 | C7 | 118.3° | 120.0° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C5 | H1 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | H1 | 120.3° | 120.0° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C6 | C7 | H3 | 120.1° | 120.0° |
| C4 | C3 | C8 | 119.9° | 119.9° |
| C4 | C3 | O2 | 120.4° | 120.0° |
| C3 | C4 | H2 | 120.0° | 120.1° |
| C7 | C8 | C3 | 120.2° | 119.9° |
| C7 | C8 | C9 | 119.4° | 120.0° |
| C8 | C7 | H3 | 120.1° | 120.0° |
| C8 | C3 | O2 | 119.7° | 120.1° |
| C3 | C8 | C9 | 120.4° | 120.0° |
| C3 | O2 | C1 | 116.2° | 117.0° |
| O2 | C1 | H4 | 109.5° | 109.5° |
| O2 | C1 | H5 | 109.5° | 109.5° |
| O2 | C1 | H6 | 109.5° | 109.4° |
| C8 | C9 | N10 | 115.1° | 109.5° |
| C8 | C9 | H7 | 108.1° | 109.5° |
| C8 | C9 | H8 | 108.1° | 109.5° |
| C9 | N10 | C11 | 129.4° | 125.1° |
| C9 | N10 | C22 | 120.7° | 125.1° |
| N10 | C9 | H7 | 108.1° | 109.5° |
| N10 | C9 | H8 | 108.0° | 109.5° |
| C11 | N10 | C22 | 109.9° | 109.8° |
| N10 | C11 | C12 | 109.7° | 110.0° |
| N10 | C11 | H12 | 125.1° | 125.0° |
| N10 | C22 | C21 | 131.4° | 133.4° |
| N10 | C22 | C17 | 107.8° | 107.2° |
| C11 | C12 | C17 | 107.0° | 107.0° |
| C11 | C12 | C13 | 128.0° | 126.5° |
| C12 | C11 | H12 | 125.1° | 125.1° |
| C21 | C22 | C17 | 120.7° | 119.5° |
| C22 | C21 | C20 | 119.3° | 119.7° |
| C22 | C21 | H13 | 120.4° | 120.2° |
| C22 | C17 | C12 | 105.5° | 106.0° |
| C22 | C17 | C18 | 120.0° | 120.1° |
| N26 | C25 | C24 | 119.6° | 119.9° |
| N26 | C25 | C27 | 119.7° | 120.0° |
| C25 | N26 | H20 | 109.5° | 120.0° |
| C25 | N26 | H21 | 109.5° | 120.0° |
| C21 | C20 | C23 | 119.2° | 119.8° |
| C21 | C20 | C19 | 119.5° | 120.4° |
| C20 | C21 | H13 | 120.3° | 120.2° |
| C17 | C12 | C13 | 125.0° | 126.5° |
| C12 | C17 | C18 | 134.5° | 133.9° |
| C12 | C13 | C14 | 109.1° | 109.4° |
| C12 | C13 | H9 | 109.6° | 109.4° |
| C12 | C13 | H10 | 109.6° | 109.5° |
| C25 | C24 | C23 | 120.1° | 119.9° |
| C24 | C25 | C27 | 120.6° | 120.1° |
| C25 | C24 | H22 | 120.0° | 120.0° |
| C24 | C23 | C20 | 119.8° | 120.1° |
| C24 | C23 | C30 | 119.1° | 119.9° |
| C23 | C24 | H22 | 120.0° | 120.0° |
| C25 | C27 | C28 | 119.9° | 120.1° |
| C25 | C27 | H19 | 120.0° | 120.0° |
| C17 | C18 | C19 | 118.8° | 119.9° |
| C17 | C18 | H15 | 120.6° | 120.0° |
| C13 | C14 | O16 | 119.7° | 120.0° |
| C13 | C14 | O15 | 121.4° | 120.0° |
| C14 | C13 | H9 | 109.5° | 109.5° |
| C14 | C13 | H10 | 109.6° | 109.5° |
| C23 | C20 | C19 | 121.3° | 119.8° |
| C20 | C23 | C30 | 121.0° | 120.1° |
| C20 | C19 | C18 | 121.7° | 120.4° |
| C20 | C19 | H14 | 119.2° | 119.8° |
| C23 | C30 | C28 | 120.6° | 119.9° |
| C23 | C30 | H16 | 119.7° | 120.1° |
| O16 | C14 | O15 | 118.9° | 120.0° |
| C27 | C28 | C30 | 119.7° | 120.0° |
| C27 | C28 | N29 | 119.4° | 120.0° |
| C28 | C27 | H19 | 120.1° | 119.9° |
| C14 | O15 | H11 | 109.5° | 117.0° |
| C18 | C19 | H14 | 119.2° | 119.8° |
| C19 | C18 | H15 | 120.6° | 120.0° |
| C30 | C28 | N29 | 120.9° | 120.0° |
| C28 | C30 | H16 | 119.7° | 120.0° |
| C28 | N29 | H17 | 109.5° | 120.0° |
| C28 | N29 | H18 | 109.4° | 120.0° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H17 | N29 | H18 | 109.5° | 120.0° |
| H20 | N26 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O32 | N31 | O33 | C6 | 179.2° | 179.6° |
| O32 | N31 | C6 | C5 | 2.9° | 0.1° |
| O32 | N31 | C6 | C7 | 177.8° | 179.7° |
| O33 | N31 | C6 | C5 | 176.4° | 179.7° |
| O33 | N31 | C6 | C7 | 3.0° | 0.1° |
| N31 | C6 | C5 | C7 | 179.4° | 179.8° |
| N31 | C6 | C5 | C4 | 179.6° | 179.9° |
| N31 | C6 | C7 | C8 | 179.2° | 180.0° |
| N31 | C6 | C5 | H1 | 0.4° | 0.0° |
| N31 | C6 | C7 | H3 | 0.8° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.2° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | H3 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.3° |
| C5 | C4 | C3 | O2 | 179.7° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.6° | 0.1° |
| C6 | C7 | C8 | C9 | 178.9° | 180.0° |
| C7 | C6 | C5 | H1 | 179.8° | 179.8° |
| C4 | C3 | C8 | C7 | 0.6° | 0.3° |
| C4 | C3 | C8 | O2 | 179.9° | 179.7° |
| C4 | C3 | O2 | C1 | 8.0° | 0.0° |
| C4 | C3 | C8 | C9 | 178.9° | 179.7° |
| C3 | C4 | C5 | H1 | 179.8° | 180.0° |
| C7 | C8 | C3 | C9 | 178.2° | 180.0° |
| C7 | C8 | C3 | O2 | 179.2° | 179.9° |
| C7 | C8 | C9 | N10 | 96.2° | 95.0° |
| C7 | C8 | C9 | H7 | 24.6° | 25.0° |
| C7 | C8 | C9 | H8 | 143.0° | 145.0° |
| C8 | C3 | O2 | C1 | 171.9° | 179.8° |
| C3 | C8 | C9 | N10 | 85.6° | 85.0° |
| C8 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C8 | C7 | H3 | 179.4° | 180.0° |
| C3 | C8 | C9 | H7 | 153.6° | 155.0° |
| C3 | C8 | C9 | H8 | 35.2° | 35.0° |
| O2 | C3 | C8 | C9 | 1.0° | 0.0° |
| O2 | C3 | C4 | H2 | 0.3° | 0.0° |
| C3 | O2 | C1 | H4 | 180.0° | 180.0° |
| C3 | O2 | C1 | H5 | 60.0° | 60.0° |
| C3 | O2 | C1 | H6 | 60.0° | 60.0° |
| O2 | C1 | H4 | H5 | 120.0° | 120.0° |
| O2 | C1 | H4 | H6 | 120.0° | 120.0° |
| O2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C8 | C9 | N10 | H7 | 120.8° | 120.0° |
| C8 | C9 | N10 | H8 | 120.8° | 120.0° |
| C8 | C9 | N10 | C11 | 3.5° | 95.0° |
| C8 | C9 | N10 | C22 | 178.7° | 85.2° |
| C9 | C8 | C7 | H3 | 1.1° | 0.0° |
| C8 | C9 | H7 | H8 | 117.5° | 120.0° |
| C9 | N10 | C11 | C22 | 178.0° | 179.8° |
| C9 | N10 | C11 | C12 | 179.7° | 179.8° |
| C9 | N10 | C22 | C21 | 2.5° | 0.0° |
| C9 | N10 | C22 | C17 | 179.7° | 180.0° |
| N10 | C9 | H7 | H8 | 117.4° | 120.0° |
| C9 | N10 | C11 | H12 | 0.3° | 0.1° |
| N10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | N10 | C22 | C21 | 179.3° | 179.8° |
| C11 | N10 | C22 | C17 | 1.5° | 0.2° |
| N10 | C11 | C12 | C17 | 1.2° | 0.4° |
| N10 | C11 | C12 | C13 | 179.1° | 179.9° |
| C11 | N10 | C9 | H7 | 117.3° | 145.0° |
| C11 | N10 | C9 | H8 | 124.3° | 25.0° |
| C22 | N10 | C11 | C12 | 1.7° | 0.4° |
| N10 | C22 | C21 | C17 | 177.6° | 180.0° |
| N10 | C22 | C21 | C20 | 178.3° | 180.0° |
| N10 | C22 | C17 | C12 | 0.8° | 0.0° |
| N10 | C22 | C17 | C18 | 178.2° | 180.0° |
| C22 | N10 | C9 | H7 | 60.4° | 34.8° |
| C22 | N10 | C9 | H8 | 57.9° | 154.7° |
| C22 | N10 | C11 | H12 | 178.3° | 179.7° |
| N10 | C22 | C21 | H13 | 1.7° | 0.0° |
| C11 | C12 | C17 | C22 | 0.2° | 0.2° |
| C11 | C12 | C17 | C13 | 179.8° | 179.8° |
| C11 | C12 | C17 | C18 | 179.0° | 179.8° |
| C11 | C12 | C13 | C14 | 130.0° | 94.7° |
| C11 | C12 | C13 | H9 | 10.1° | 25.3° |
| C11 | C12 | C13 | H10 | 110.0° | 145.3° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C21 | C22 | C17 | C12 | 178.9° | 180.0° |
| C21 | C22 | C17 | C18 | 0.1° | 0.0° |
| C22 | C21 | C20 | C23 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.8° | 0.0° |
| C17 | C22 | C21 | C20 | 0.7° | 0.0° |
| C22 | C17 | C12 | C18 | 178.8° | 180.0° |
| C22 | C17 | C12 | C13 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C22 | C21 | H13 | 179.3° | 180.0° |
| C22 | C17 | C18 | H15 | 179.6° | 179.9° |
| N26 | C25 | C24 | C27 | 179.4° | 179.8° |
| N26 | C25 | C24 | C23 | 179.0° | 179.7° |
| N26 | C25 | C27 | C28 | 179.5° | 180.0° |
| N26 | C25 | C27 | H19 | 0.5° | 0.0° |
| C25 | N26 | H20 | H21 | 120.0° | 179.9° |
| N26 | C25 | C24 | H22 | 1.0° | 0.2° |
| C21 | C20 | C23 | C24 | 30.7° | 0.3° |
| C21 | C20 | C23 | C19 | 179.1° | 180.0° |
| C21 | C20 | C23 | C30 | 147.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C21 | C20 | C19 | H14 | 179.7° | 179.9° |
| C17 | C12 | C13 | C14 | 50.2° | 85.0° |
| C12 | C17 | C18 | C19 | 179.0° | 179.9° |
| C17 | C12 | C13 | H9 | 170.1° | 155.0° |
| C17 | C12 | C13 | H10 | 69.7° | 35.0° |
| C17 | C12 | C11 | H12 | 178.8° | 179.7° |
| C12 | C17 | C18 | H15 | 0.9° | 0.1° |
| C13 | C12 | C17 | C18 | 1.2° | 0.0° |
| C12 | C13 | C14 | H9 | 120.0° | 119.9° |
| C12 | C13 | C14 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | O16 | 55.6° | 0.0° |
| C12 | C13 | C14 | O15 | 122.9° | 180.0° |
| C12 | C13 | H9 | H10 | 120.2° | 120.0° |
| C13 | C12 | C11 | H12 | 1.0° | 0.1° |
| C25 | C24 | C23 | H22 | 180.0° | 179.5° |
| C25 | C24 | C23 | C20 | 179.9° | 179.8° |
| C25 | C24 | C23 | C30 | 1.2° | 0.5° |
| C24 | C25 | C27 | C28 | 0.1° | 0.3° |
| C24 | C25 | C27 | H19 | 179.9° | 179.8° |
| C24 | C25 | N26 | H20 | 180.0° | 179.7° |
| C24 | C25 | N26 | H21 | 60.0° | 0.2° |
| C23 | C24 | C25 | C27 | 0.5° | 0.5° |
| C24 | C23 | C20 | C30 | 178.6° | 179.7° |
| C24 | C23 | C20 | C19 | 150.3° | 179.7° |
| C24 | C23 | C30 | C28 | 1.4° | 0.3° |
| C24 | C23 | C30 | H16 | 178.6° | 179.7° |
| C25 | C27 | C28 | H19 | 180.0° | 180.0° |
| C25 | C27 | C28 | C30 | 0.1° | 0.0° |
| C25 | C27 | C28 | N29 | 179.7° | 180.0° |
| C27 | C25 | N26 | H20 | 0.6° | 0.1° |
| C27 | C25 | N26 | H21 | 119.5° | 180.0° |
| C27 | C25 | C24 | H22 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 179.7° | 180.0° |
| C13 | C14 | O16 | O15 | 178.5° | 179.9° |
| C14 | C13 | H9 | H10 | 120.2° | 120.1° |
| C13 | C14 | O15 | H11 | 178.5° | 180.0° |
| C23 | C20 | C19 | C18 | 179.4° | 179.9° |
| C20 | C23 | C30 | C28 | 179.9° | 180.0° |
| C23 | C20 | C21 | H13 | 0.1° | 0.0° |
| C23 | C20 | C19 | H14 | 0.6° | 0.1° |
| C20 | C23 | C30 | H16 | 0.0° | 0.0° |
| C20 | C23 | C24 | H22 | 0.2° | 0.2° |
| C19 | C20 | C23 | C30 | 31.1° | 0.0° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | H13 | 179.2° | 180.0° |
| C20 | C19 | C18 | H15 | 179.7° | 180.0° |
| C23 | C30 | C28 | C27 | 0.9° | 0.0° |
| C23 | C30 | C28 | H16 | 180.0° | 180.0° |
| C23 | C30 | C28 | N29 | 179.5° | 180.0° |
| C30 | C23 | C24 | H22 | 178.8° | 180.0° |
| O16 | C14 | C13 | H9 | 64.4° | 119.9° |
| O16 | C14 | C13 | H10 | 175.5° | 120.0° |
| O16 | C14 | O15 | H11 | 0.0° | 0.1° |
| C27 | C28 | C30 | N29 | 179.6° | 179.9° |
| C27 | C28 | C30 | H16 | 179.1° | 180.0° |
| C27 | C28 | N29 | H17 | 180.0° | 180.0° |
| C27 | C28 | N29 | H18 | 60.0° | 0.0° |
| O15 | C14 | C13 | H9 | 117.1° | 60.0° |
| O15 | C14 | C13 | H10 | 3.0° | 60.1° |
| C30 | C28 | N29 | H17 | 0.4° | 0.0° |
| C30 | C28 | N29 | H18 | 120.4° | 180.0° |
| C30 | C28 | C27 | H19 | 179.9° | 180.0° |
| N29 | C28 | C30 | H16 | 0.5° | 0.0° |
| C28 | N29 | H17 | H18 | 120.0° | 180.0° |
| N29 | C28 | C27 | H19 | 0.3° | 0.0° |
| H1 | C5 | C4 | H2 | 0.2° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H14 | C19 | C18 | H15 | 0.3° | 0.1° |
