2IJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| N31 | C30 | doub | 1.29Å | 1.27Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| C30 | N28 | sing | 1.37Å | 1.35Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| N28 | C29 | sing | 1.47Å | 1.46Å | |
| C24 | C29 | sing | 1.53Å | 1.52Å | |
| C24 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.49Å | |
| C8 | N10 | sing | 1.35Å | 1.39Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.48Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | O7 | sing | 1.35Å | 1.34Å | |
| O7 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O17 | sing | 1.36Å | 1.36Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| O17 | C18 | sing | 1.36Å | 1.38Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| N31 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C25 | 106.8° | 109.4° |
| C26 | C27 | N28 | 103.8° | 108.7° |
| C26 | C27 | H10 | 110.9° | 109.6° |
| C26 | C27 | H11 | 110.9° | 109.7° |
| C27 | C26 | H20 | 110.1° | 109.5° |
| C27 | C26 | H21 | 110.1° | 109.5° |
| C26 | C25 | C24 | 109.0° | 109.5° |
| C26 | C25 | H18 | 109.6° | 109.5° |
| C26 | C25 | H19 | 109.6° | 109.5° |
| C25 | C26 | H20 | 110.1° | 109.5° |
| C25 | C26 | H21 | 110.2° | 109.5° |
| N31 | C30 | N28 | 117.1° | 120.1° |
| N31 | C30 | H12 | 121.5° | 119.9° |
| C30 | N31 | H24 | 112.0° | 120.1° |
| C27 | N28 | C30 | 122.8° | 120.6° |
| C27 | N28 | C29 | 113.1° | 118.8° |
| N28 | C27 | H10 | 110.9° | 109.6° |
| N28 | C27 | H11 | 110.9° | 109.6° |
| C30 | N28 | C29 | 124.1° | 120.6° |
| N28 | C30 | H12 | 121.5° | 120.0° |
| C25 | C24 | C29 | 111.8° | 109.4° |
| C25 | C24 | C5 | 114.3° | 109.5° |
| C25 | C24 | H9 | 106.8° | 109.5° |
| C24 | C25 | H18 | 109.6° | 109.4° |
| C24 | C25 | H19 | 109.6° | 109.5° |
| O9 | C8 | C3 | 119.9° | 120.0° |
| O9 | C8 | N10 | 121.0° | 120.0° |
| N28 | C29 | C24 | 105.4° | 108.8° |
| N28 | C29 | H22 | 110.5° | 109.6° |
| N28 | C29 | H23 | 110.5° | 109.6° |
| C29 | C24 | C5 | 109.3° | 109.5° |
| C29 | C24 | H9 | 106.9° | 109.5° |
| C24 | C29 | H22 | 110.4° | 109.7° |
| C24 | C29 | H23 | 110.5° | 109.5° |
| C24 | C5 | C4 | 116.1° | 120.3° |
| C24 | C5 | C6 | 124.1° | 120.3° |
| C5 | C24 | H9 | 107.4° | 109.5° |
| C5 | C4 | C3 | 119.6° | 118.3° |
| C4 | C5 | C6 | 119.8° | 119.5° |
| C5 | C4 | H13 | 120.2° | 120.8° |
| C4 | C3 | C8 | 120.3° | 120.6° |
| C4 | C3 | C2 | 118.4° | 118.8° |
| C3 | C4 | H13 | 120.2° | 120.9° |
| C3 | C8 | N10 | 118.9° | 120.0° |
| C8 | C3 | C2 | 121.3° | 120.6° |
| C8 | N10 | H15 | 120.0° | 120.0° |
| C8 | N10 | H16 | 120.0° | 120.0° |
| C5 | C6 | N1 | 122.1° | 121.2° |
| C5 | C6 | H14 | 118.9° | 119.4° |
| C3 | C2 | N1 | 120.6° | 120.4° |
| C3 | C2 | O7 | 117.2° | 119.7° |
| C6 | N1 | C2 | 119.5° | 121.8° |
| N1 | C6 | H14 | 118.9° | 119.4° |
| N1 | C2 | O7 | 122.2° | 119.8° |
| C2 | O7 | C11 | 123.0° | 118.0° |
| O7 | C11 | C16 | 119.4° | 120.0° |
| O7 | C11 | C12 | 121.0° | 120.0° |
| C16 | C11 | C12 | 119.6° | 120.0° |
| C11 | C16 | C15 | 119.2° | 120.0° |
| C11 | C16 | H4 | 120.4° | 119.9° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C11 | C12 | H1 | 119.5° | 120.0° |
| C16 | C15 | C14 | 121.5° | 120.0° |
| C16 | C15 | H3 | 119.2° | 120.0° |
| C15 | C16 | H4 | 120.4° | 120.1° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | H1 | 119.6° | 120.0° |
| C12 | C13 | H2 | 120.2° | 120.0° |
| C15 | C14 | C13 | 119.2° | 120.0° |
| C15 | C14 | O17 | 120.2° | 120.0° |
| C14 | C15 | H3 | 119.2° | 120.0° |
| C13 | C14 | O17 | 120.7° | 120.0° |
| C14 | C13 | H2 | 120.2° | 120.0° |
| C14 | O17 | C18 | 121.6° | 118.0° |
| C22 | C23 | C18 | 122.4° | 120.0° |
| C23 | C22 | C21 | 118.1° | 120.0° |
| C23 | C22 | H8 | 121.0° | 120.0° |
| C22 | C23 | H17 | 118.8° | 120.0° |
| C23 | C18 | O17 | 121.6° | 120.1° |
| C23 | C18 | C19 | 119.8° | 119.9° |
| C18 | C23 | H17 | 118.8° | 120.0° |
| O17 | C18 | C19 | 118.6° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H7 | 119.9° | 119.9° |
| C21 | C22 | H8 | 121.0° | 120.0° |
| C18 | C19 | C20 | 117.9° | 119.9° |
| C18 | C19 | H5 | 121.0° | 120.0° |
| C21 | C20 | C19 | 121.5° | 120.1° |
| C21 | C20 | H6 | 119.2° | 120.0° |
| C20 | C21 | H7 | 119.9° | 120.0° |
| C20 | C19 | H5 | 121.1° | 120.1° |
| C19 | C20 | H6 | 119.2° | 120.0° |
| H10 | C27 | H11 | 109.5° | 109.7° |
| H15 | N10 | H16 | 120.0° | 120.0° |
| H18 | C25 | H19 | 109.4° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C25 | H20 | 119.6° | 119.9° |
| C27 | C26 | C25 | H21 | 119.6° | 120.0° |
| C26 | C27 | N28 | H10 | 119.1° | 119.7° |
| C26 | C27 | N28 | H11 | 119.1° | 119.9° |
| C26 | C27 | N28 | C30 | 108.0° | 126.4° |
| C27 | C26 | C25 | C24 | 60.4° | 61.3° |
| C26 | C27 | N28 | C29 | 72.0° | 53.6° |
| C26 | C27 | H10 | H11 | 122.6° | 120.5° |
| C27 | C26 | C25 | H18 | 179.6° | 58.7° |
| C27 | C26 | C25 | H19 | 59.6° | 178.6° |
| C27 | C26 | H20 | H21 | 121.2° | 120.0° |
| C25 | C26 | C27 | N28 | 65.7° | 54.6° |
| C26 | C25 | C24 | H18 | 120.0° | 120.0° |
| C26 | C25 | C24 | H19 | 120.0° | 120.0° |
| C26 | C25 | C24 | C29 | 55.7° | 61.3° |
| C26 | C25 | C24 | C5 | 179.4° | 178.7° |
| C26 | C25 | C24 | H9 | 60.9° | 58.6° |
| C25 | C26 | C27 | H10 | 53.4° | 65.1° |
| C25 | C26 | C27 | H11 | 175.2° | 174.5° |
| C26 | C25 | H18 | H19 | 120.2° | 120.0° |
| C25 | C26 | H20 | H21 | 121.3° | 120.1° |
| N31 | C30 | N28 | C27 | 3.2° | 0.0° |
| N31 | C30 | N28 | H12 | 180.0° | 180.0° |
| N31 | C30 | N28 | C29 | 176.8° | 180.0° |
| C27 | N28 | C30 | C29 | 180.0° | 179.9° |
| C27 | N28 | C29 | C24 | 65.3° | 53.6° |
| N28 | C27 | H10 | H11 | 122.6° | 120.3° |
| C27 | N28 | C30 | H12 | 176.8° | 180.0° |
| N28 | C27 | C26 | H20 | 53.9° | 65.4° |
| N28 | C27 | C26 | H21 | 174.7° | 174.6° |
| C27 | N28 | C29 | H22 | 54.1° | 173.4° |
| C27 | N28 | C29 | H23 | 175.4° | 66.2° |
| C30 | N28 | C29 | C24 | 114.7° | 126.4° |
| C30 | N28 | C27 | H10 | 133.0° | 113.9° |
| C30 | N28 | C27 | H11 | 11.2° | 6.5° |
| C30 | N28 | C29 | H22 | 126.0° | 6.5° |
| C30 | N28 | C29 | H23 | 4.6° | 113.9° |
| N28 | C30 | N31 | H24 | 180.0° | 180.0° |
| C25 | C24 | C29 | N28 | 55.0° | 54.6° |
| C25 | C24 | C29 | C5 | 127.6° | 120.0° |
| C25 | C24 | C29 | H9 | 116.5° | 120.0° |
| C25 | C24 | C5 | H9 | 118.2° | 120.1° |
| C25 | C24 | C5 | C4 | 78.3° | 120.2° |
| C25 | C24 | C5 | C6 | 103.4° | 59.6° |
| C24 | C25 | H18 | H19 | 120.2° | 120.0° |
| C24 | C25 | C26 | H20 | 59.2° | 58.6° |
| C24 | C25 | C26 | H21 | 180.0° | 178.7° |
| C25 | C24 | C29 | H22 | 64.4° | 174.4° |
| C25 | C24 | C29 | H23 | 174.4° | 65.2° |
| O9 | C8 | C3 | C4 | 21.4° | 179.9° |
| O9 | C8 | C3 | N10 | 175.5° | 180.0° |
| O9 | C8 | C3 | C2 | 159.1° | 0.0° |
| O9 | C8 | N10 | H15 | 0.0° | 180.0° |
| O9 | C8 | N10 | H16 | 180.0° | 0.0° |
| N28 | C29 | C24 | H22 | 119.4° | 119.9° |
| N28 | C29 | C24 | H23 | 119.4° | 119.7° |
| N28 | C29 | C24 | C5 | 177.4° | 174.6° |
| N28 | C29 | C24 | H9 | 61.5° | 65.4° |
| C29 | N28 | C27 | H10 | 47.1° | 66.1° |
| C29 | N28 | C27 | H11 | 168.9° | 173.5° |
| C29 | N28 | C30 | H12 | 3.2° | 0.0° |
| N28 | C29 | H22 | H23 | 121.9° | 120.3° |
| C29 | C24 | C5 | H9 | 115.6° | 120.0° |
| C29 | C24 | C5 | C4 | 155.6° | 119.9° |
| C29 | C24 | C5 | C6 | 22.7° | 60.3° |
| C29 | C24 | C25 | H18 | 175.7° | 58.7° |
| C29 | C24 | C25 | H19 | 64.2° | 178.7° |
| C24 | C29 | H22 | H23 | 121.9° | 120.3° |
| C24 | C5 | C4 | C6 | 178.4° | 179.8° |
| C24 | C5 | C4 | C3 | 176.6° | 180.0° |
| C24 | C5 | C6 | N1 | 177.6° | 179.7° |
| C24 | C5 | C4 | H13 | 3.3° | 0.2° |
| C24 | C5 | C6 | H14 | 2.5° | 0.0° |
| C5 | C24 | C25 | H18 | 59.5° | 61.3° |
| C5 | C24 | C25 | H19 | 60.6° | 58.6° |
| C5 | C24 | C29 | H22 | 63.2° | 65.6° |
| C5 | C24 | C29 | H23 | 58.1° | 54.8° |
| C5 | C4 | C3 | H13 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 177.4° | 180.0° |
| C5 | C4 | C3 | C2 | 2.1° | 0.1° |
| C4 | C5 | C6 | N1 | 0.7° | 0.5° |
| C4 | C5 | C24 | H9 | 40.0° | 0.1° |
| C4 | C5 | C6 | H14 | 179.3° | 179.8° |
| C4 | C3 | C8 | C2 | 179.5° | 179.9° |
| C4 | C3 | C8 | N10 | 154.1° | 0.1° |
| C3 | C4 | C5 | C6 | 1.8° | 0.2° |
| C4 | C3 | C2 | N1 | 1.5° | 0.0° |
| C4 | C3 | C2 | O7 | 179.3° | 179.7° |
| C8 | C3 | C2 | N1 | 178.0° | 180.0° |
| C8 | C3 | C2 | O7 | 1.2° | 0.2° |
| C8 | C3 | C4 | H13 | 2.6° | 0.2° |
| C3 | C8 | N10 | H15 | 175.4° | 0.0° |
| C3 | C8 | N10 | H16 | 4.6° | 180.0° |
| N10 | C8 | C3 | C2 | 25.4° | 180.0° |
| C8 | N10 | H15 | H16 | 180.0° | 180.0° |
| C5 | C6 | N1 | H14 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 0.1° | 0.6° |
| C6 | C5 | C24 | H9 | 138.4° | 179.7° |
| C6 | C5 | C4 | H13 | 178.3° | 180.0° |
| C3 | C2 | N1 | C6 | 0.4° | 0.3° |
| C3 | C2 | N1 | O7 | 179.2° | 179.7° |
| C3 | C2 | O7 | C11 | 163.2° | 175.3° |
| C2 | C3 | C4 | H13 | 177.9° | 179.8° |
| C6 | N1 | C2 | O7 | 179.6° | 180.0° |
| N1 | C2 | O7 | C11 | 16.0° | 4.9° |
| C2 | N1 | C6 | H14 | 179.9° | 179.7° |
| C2 | O7 | C11 | C16 | 56.0° | 75.4° |
| C2 | O7 | C11 | C12 | 122.7° | 104.4° |
| O7 | C11 | C16 | C12 | 178.7° | 179.7° |
| O7 | C11 | C16 | C15 | 179.2° | 179.7° |
| O7 | C11 | C12 | C13 | 179.5° | 179.8° |
| O7 | C11 | C12 | H1 | 0.5° | 0.3° |
| O7 | C11 | C16 | H4 | 0.8° | 0.3° |
| C11 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 1.8° | 0.0° |
| C11 | C16 | C15 | C14 | 1.2° | 0.0° |
| C16 | C11 | C12 | H1 | 178.2° | 179.9° |
| C11 | C16 | C15 | H3 | 178.8° | 179.9° |
| C12 | C11 | C16 | C15 | 2.1° | 0.0° |
| C11 | C12 | C13 | H1 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C11 | C12 | C13 | H2 | 179.3° | 180.0° |
| C12 | C11 | C16 | H4 | 177.9° | 180.0° |
| C16 | C15 | C14 | H3 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C16 | C15 | C14 | O17 | 179.4° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C12 | C13 | C14 | O17 | 179.6° | 180.0° |
| C15 | C14 | C13 | O17 | 179.3° | 179.9° |
| C15 | C14 | O17 | C18 | 48.9° | 173.9° |
| C15 | C14 | C13 | H2 | 179.7° | 180.0° |
| C14 | C15 | C16 | H4 | 178.8° | 180.0° |
| C13 | C14 | O17 | C18 | 131.8° | 6.2° |
| C14 | C13 | C12 | H1 | 179.4° | 180.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C14 | O17 | C18 | C23 | 24.7° | 68.0° |
| C14 | O17 | C18 | C19 | 153.9° | 112.6° |
| O17 | C14 | C13 | H2 | 0.4° | 0.1° |
| O17 | C14 | C15 | H3 | 0.6° | 0.1° |
| C22 | C23 | C18 | H17 | 180.0° | 179.6° |
| C22 | C23 | C18 | O17 | 178.5° | 180.0° |
| C23 | C22 | C21 | H8 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 2.9° | 0.6° |
| C23 | C22 | C21 | C20 | 1.1° | 0.1° |
| C23 | C22 | C21 | H7 | 178.9° | 180.0° |
| C23 | C18 | O17 | C19 | 178.5° | 179.4° |
| C18 | C23 | C22 | C21 | 0.8° | 0.4° |
| C23 | C18 | C19 | C20 | 3.0° | 0.6° |
| C23 | C18 | C19 | H5 | 177.0° | 179.6° |
| C18 | C23 | C22 | H8 | 179.2° | 179.7° |
| O17 | C18 | C19 | C20 | 178.5° | 180.0° |
| O17 | C18 | C19 | H5 | 1.5° | 0.2° |
| O17 | C18 | C23 | H17 | 1.4° | 0.3° |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 1.0° | 0.1° |
| C22 | C21 | C20 | H6 | 179.0° | 180.0° |
| C21 | C22 | C23 | H17 | 179.2° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.3° |
| C18 | C19 | C20 | H5 | 180.0° | 179.8° |
| C18 | C19 | C20 | H6 | 178.9° | 179.8° |
| C19 | C18 | C23 | H17 | 177.1° | 179.8° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | H5 | 178.9° | 179.9° |
| C20 | C21 | C22 | H8 | 178.9° | 180.0° |
| C19 | C20 | C21 | H7 | 179.0° | 180.0° |
| H1 | C12 | C13 | H2 | 0.6° | 0.1° |
| H3 | C15 | C16 | H4 | 1.2° | 0.1° |
| H5 | C19 | C20 | H6 | 1.1° | 0.0° |
| H6 | C20 | C21 | H7 | 1.0° | 0.1° |
| H7 | C21 | C22 | H8 | 1.1° | 0.1° |
| H8 | C22 | C23 | H17 | 0.8° | 0.1° |
| H9 | C24 | C25 | H18 | 59.1° | 178.6° |
| H9 | C24 | C25 | H19 | 179.2° | 61.4° |
| H9 | C24 | C29 | H22 | 179.1° | 54.5° |
| H9 | C24 | C29 | H23 | 57.8° | 174.9° |
| H10 | C27 | C26 | H20 | 173.0° | 174.9° |
| H10 | C27 | C26 | H21 | 66.2° | 54.9° |
| H11 | C27 | C26 | H20 | 65.2° | 54.5° |
| H11 | C27 | C26 | H21 | 55.6° | 65.6° |
| H12 | C30 | N31 | H24 | 0.0° | 0.0° |
| H18 | C25 | C26 | H20 | 60.8° | 178.6° |
| H18 | C25 | C26 | H21 | 60.1° | 61.3° |
| H19 | C25 | C26 | H20 | 179.1° | 61.4° |
| H19 | C25 | C26 | H21 | 60.0° | 58.6° |
