89L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C30 | doub | 1.21Å | 1.27Å | |
| O32 | C30 | sing | 1.34Å | 1.26Å | |
| C30 | C29 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | doub | 1.31Å | 1.32Å | |
| C29 | C28 | sing | 1.53Å | 1.50Å | |
| C24 | O23 | sing | 1.43Å | 1.41Å | |
| C15 | N14 | sing | 1.46Å | 1.49Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.40Å | |
| C22 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C28 | C26 | sing | 1.51Å | 1.49Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| N14 | C16 | sing | 1.47Å | 1.45Å | |
| N14 | C2 | sing | 1.35Å | 1.32Å | |
| O1 | C2 | doub | 1.22Å | 1.25Å | |
| C2 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | O11 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.35Å | Aromatic |
| O11 | C10 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| O32 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | O32 | 123.9° | 120.0° |
| O31 | C30 | C29 | 123.8° | 120.0° |
| O32 | C30 | C29 | 112.2° | 120.0° |
| C30 | O32 | H27 | 109.5° | 117.0° |
| C30 | C29 | C28 | 114.1° | 109.5° |
| C30 | C29 | H25 | 108.3° | 109.5° |
| C30 | C29 | H26 | 108.3° | 109.5° |
| C21 | C20 | C19 | 120.6° | 120.1° |
| C20 | C21 | C22 | 120.6° | 119.9° |
| C21 | C20 | H9 | 119.7° | 119.9° |
| C20 | C21 | H10 | 119.7° | 120.0° |
| C20 | C19 | C18 | 117.8° | 120.1° |
| C19 | C20 | H9 | 119.7° | 120.0° |
| C20 | C19 | H20 | 121.1° | 119.9° |
| C21 | C22 | O23 | 123.5° | 120.0° |
| C21 | C22 | C17 | 119.5° | 119.9° |
| C22 | C21 | H10 | 119.7° | 120.0° |
| C24 | C25 | C26 | 117.6° | 120.0° |
| C25 | C24 | O23 | 110.6° | 109.5° |
| C25 | C24 | H11 | 109.2° | 109.5° |
| C25 | C24 | H12 | 109.2° | 109.5° |
| C24 | C25 | H21 | 121.3° | 120.0° |
| C25 | C26 | C28 | 122.5° | 120.0° |
| C25 | C26 | C27 | 120.5° | 120.0° |
| C26 | C25 | H21 | 121.2° | 120.0° |
| C29 | C28 | C26 | 113.2° | 109.5° |
| C29 | C28 | H13 | 108.5° | 109.5° |
| C29 | C28 | H14 | 108.5° | 109.5° |
| C28 | C29 | H25 | 108.3° | 109.5° |
| C28 | C29 | H26 | 108.3° | 109.5° |
| C24 | O23 | C22 | 120.0° | 117.0° |
| O23 | C24 | H11 | 109.2° | 109.5° |
| O23 | C24 | H12 | 109.2° | 109.5° |
| C15 | N14 | C16 | 120.7° | 120.0° |
| C15 | N14 | C2 | 115.6° | 120.0° |
| N14 | C15 | H6 | 109.5° | 109.5° |
| N14 | C15 | H7 | 109.5° | 109.4° |
| N14 | C15 | H8 | 109.4° | 109.5° |
| C19 | C18 | C17 | 120.9° | 120.1° |
| C19 | C18 | H19 | 119.6° | 120.0° |
| C18 | C19 | H20 | 121.1° | 119.9° |
| O23 | C22 | C17 | 117.0° | 120.1° |
| C22 | C17 | C18 | 120.3° | 119.9° |
| C22 | C17 | C16 | 114.4° | 120.0° |
| C28 | C26 | C27 | 117.0° | 120.0° |
| C26 | C28 | H13 | 108.5° | 109.5° |
| C26 | C28 | H14 | 108.5° | 109.5° |
| C26 | C27 | H22 | 109.5° | 109.5° |
| C26 | C27 | H23 | 109.4° | 109.5° |
| C26 | C27 | H24 | 109.5° | 109.5° |
| C18 | C17 | C16 | 125.3° | 120.0° |
| C17 | C18 | H19 | 119.5° | 120.0° |
| C17 | C16 | N14 | 113.9° | 109.5° |
| C17 | C16 | H17 | 108.4° | 109.5° |
| C17 | C16 | H18 | 108.3° | 109.5° |
| C16 | N14 | C2 | 123.6° | 120.0° |
| N14 | C16 | H17 | 108.3° | 109.5° |
| N14 | C16 | H18 | 108.4° | 109.5° |
| N14 | C2 | O1 | 122.4° | 120.0° |
| N14 | C2 | C3 | 122.4° | 120.0° |
| O1 | C2 | C3 | 115.1° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.0° |
| C2 | C3 | C13 | 116.0° | 120.0° |
| C4 | C3 | C13 | 121.7° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C3 | C4 | H1 | 120.8° | 120.0° |
| C3 | C13 | C12 | 121.2° | 120.0° |
| C3 | C13 | H5 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H1 | 120.8° | 120.0° |
| C4 | C5 | H2 | 120.3° | 120.0° |
| C13 | C12 | C6 | 118.2° | 120.0° |
| C12 | C13 | H5 | 119.4° | 120.0° |
| C13 | C12 | H16 | 120.9° | 120.0° |
| C5 | C6 | C12 | 121.0° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C6 | C5 | H2 | 120.3° | 120.0° |
| C12 | C6 | C7 | 118.1° | 120.0° |
| C6 | C12 | H16 | 120.9° | 120.0° |
| C6 | C7 | C8 | 125.1° | 125.9° |
| C6 | C7 | O11 | 126.1° | 126.0° |
| C8 | C7 | O11 | 108.5° | 108.1° |
| C7 | C8 | C9 | 107.5° | 106.7° |
| C7 | C8 | H3 | 126.2° | 126.7° |
| C7 | O11 | C10 | 105.9° | 109.5° |
| C8 | C9 | C10 | 109.0° | 107.0° |
| C9 | C8 | H3 | 126.3° | 126.6° |
| C8 | C9 | H15 | 125.5° | 126.4° |
| O11 | C10 | C9 | 108.9° | 108.7° |
| O11 | C10 | H4 | 125.5° | 125.7° |
| C9 | C10 | H4 | 125.6° | 125.6° |
| C10 | C9 | H15 | 125.5° | 126.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H13 | C28 | H14 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.4° | 109.5° |
| H22 | C27 | H24 | 109.4° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H25 | C29 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | O32 | C29 | 176.8° | 180.0° |
| O31 | C30 | C29 | C28 | 10.8° | 0.0° |
| O31 | C30 | C29 | H25 | 109.9° | 120.0° |
| O31 | C30 | C29 | H26 | 131.5° | 120.0° |
| O31 | C30 | O32 | H27 | 0.0° | 0.0° |
| O32 | C30 | C29 | C28 | 172.4° | 180.0° |
| O32 | C30 | C29 | H25 | 67.0° | 60.0° |
| O32 | C30 | C29 | H26 | 51.7° | 60.0° |
| C30 | C29 | C28 | H25 | 120.7° | 120.0° |
| C30 | C29 | C28 | H26 | 120.7° | 120.0° |
| C30 | C29 | C28 | C26 | 101.8° | 180.0° |
| C30 | C29 | C28 | H13 | 137.7° | 60.0° |
| C30 | C29 | C28 | H14 | 18.8° | 60.0° |
| C30 | C29 | H25 | H26 | 117.9° | 120.0° |
| C29 | C30 | O32 | H27 | 176.8° | 180.0° |
| C21 | C20 | C19 | H9 | 180.0° | 179.6° |
| C20 | C21 | C22 | H10 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 3.2° | 0.3° |
| C20 | C21 | C22 | O23 | 177.5° | 180.0° |
| C20 | C21 | C22 | C17 | 4.7° | 0.1° |
| C21 | C20 | C19 | H20 | 176.8° | 180.0° |
| C19 | C20 | C21 | C22 | 4.6° | 0.3° |
| C20 | C19 | C18 | H20 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 2.1° | 0.0° |
| C19 | C20 | C21 | H10 | 175.4° | 179.9° |
| C20 | C19 | C18 | H19 | 177.9° | 180.0° |
| C21 | C22 | O23 | C24 | 2.0° | 0.0° |
| C21 | C22 | O23 | C17 | 177.9° | 179.9° |
| C21 | C22 | C17 | C18 | 3.6° | 0.2° |
| C21 | C22 | C17 | C16 | 178.7° | 180.0° |
| C22 | C21 | C20 | H9 | 175.4° | 180.0° |
| C24 | C25 | C26 | H21 | 180.0° | 179.9° |
| C25 | C24 | O23 | H11 | 120.2° | 120.0° |
| C25 | C24 | O23 | H12 | 120.2° | 120.0° |
| C25 | C24 | O23 | C22 | 162.1° | 180.0° |
| C24 | C25 | C26 | C28 | 179.2° | 180.0° |
| C24 | C25 | C26 | C27 | 1.2° | 0.0° |
| C25 | C24 | H11 | H12 | 119.5° | 120.0° |
| C25 | C26 | C28 | C29 | 28.3° | 95.0° |
| C26 | C25 | C24 | O23 | 106.7° | 135.0° |
| C25 | C26 | C28 | C27 | 179.6° | 180.0° |
| C26 | C25 | C24 | H11 | 13.5° | 15.0° |
| C26 | C25 | C24 | H12 | 133.2° | 105.0° |
| C25 | C26 | C28 | H13 | 148.9° | 145.0° |
| C25 | C26 | C28 | H14 | 92.2° | 25.0° |
| C25 | C26 | C27 | H22 | 180.0° | 90.0° |
| C25 | C26 | C27 | H23 | 60.0° | 30.0° |
| C25 | C26 | C27 | H24 | 60.0° | 150.0° |
| C29 | C28 | C26 | H13 | 120.5° | 120.0° |
| C29 | C28 | C26 | H14 | 120.5° | 120.0° |
| C29 | C28 | C26 | C27 | 151.2° | 85.0° |
| C29 | C28 | H13 | H14 | 118.3° | 119.9° |
| C28 | C29 | H25 | H26 | 117.9° | 120.0° |
| C24 | O23 | C22 | C17 | 179.9° | 179.9° |
| O23 | C24 | H11 | H12 | 119.5° | 120.0° |
| O23 | C24 | C25 | H21 | 73.3° | 44.9° |
| C15 | N14 | C16 | C17 | 71.1° | 90.0° |
| C15 | N14 | C16 | C2 | 178.6° | 180.0° |
| C15 | N14 | C2 | O1 | 0.5° | 174.6° |
| C15 | N14 | C2 | C3 | 178.7° | 5.5° |
| N14 | C15 | H6 | H7 | 120.0° | 120.0° |
| N14 | C15 | H6 | H8 | 120.0° | 120.0° |
| N14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C15 | N14 | C16 | H17 | 49.5° | 30.0° |
| C15 | N14 | C16 | H18 | 168.2° | 149.9° |
| C19 | C18 | C17 | C22 | 2.3° | 0.2° |
| C19 | C18 | C17 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H9 | 176.8° | 180.0° |
| O23 | C22 | C17 | C18 | 178.4° | 179.7° |
| O23 | C22 | C17 | C16 | 0.7° | 0.1° |
| O23 | C22 | C21 | H10 | 2.5° | 0.3° |
| C22 | O23 | C24 | H11 | 77.7° | 60.0° |
| C22 | O23 | C24 | H12 | 42.0° | 60.0° |
| C22 | C17 | C18 | C16 | 177.5° | 179.8° |
| C22 | C17 | C16 | N14 | 147.4° | 80.0° |
| C17 | C22 | C21 | H10 | 175.3° | 179.8° |
| C22 | C17 | C16 | H17 | 26.8° | 160.0° |
| C22 | C17 | C16 | H18 | 91.9° | 40.0° |
| C22 | C17 | C18 | H19 | 177.7° | 179.8° |
| C26 | C28 | H13 | H14 | 118.3° | 120.0° |
| C28 | C26 | C25 | H21 | 0.8° | 0.0° |
| C28 | C26 | C27 | H22 | 0.4° | 90.0° |
| C28 | C26 | C27 | H23 | 120.4° | 150.0° |
| C28 | C26 | C27 | H24 | 119.6° | 30.0° |
| C26 | C28 | C29 | H25 | 18.9° | 60.0° |
| C26 | C28 | C29 | H26 | 137.6° | 60.0° |
| C27 | C26 | C28 | H13 | 30.7° | 35.0° |
| C27 | C26 | C28 | H14 | 88.2° | 155.0° |
| C27 | C26 | C25 | H21 | 178.8° | 180.0° |
| C26 | C27 | H22 | H23 | 120.0° | 120.0° |
| C26 | C27 | H22 | H24 | 120.0° | 120.0° |
| C26 | C27 | H23 | H24 | 120.0° | 120.0° |
| C18 | C17 | C16 | N14 | 35.0° | 99.7° |
| C18 | C17 | C16 | H17 | 155.6° | 20.2° |
| C18 | C17 | C16 | H18 | 85.7° | 140.2° |
| C17 | C18 | C19 | H20 | 177.9° | 179.7° |
| C17 | C16 | N14 | H17 | 120.6° | 120.0° |
| C17 | C16 | N14 | H18 | 120.6° | 120.0° |
| C17 | C16 | N14 | C2 | 107.5° | 90.0° |
| C17 | C16 | H17 | H18 | 118.0° | 120.0° |
| C16 | C17 | C18 | H19 | 0.2° | 0.0° |
| C16 | N14 | C2 | O1 | 178.2° | 5.5° |
| C16 | N14 | C2 | C3 | 0.1° | 174.5° |
| C16 | N14 | C15 | H6 | 180.0° | 85.7° |
| C16 | N14 | C15 | H7 | 60.0° | 154.3° |
| C16 | N14 | C15 | H8 | 60.0° | 34.4° |
| N14 | C16 | H17 | H18 | 118.0° | 120.0° |
| N14 | C2 | O1 | C3 | 178.3° | 180.0° |
| N14 | C2 | C3 | C4 | 57.7° | 145.1° |
| N14 | C2 | C3 | C13 | 126.0° | 34.8° |
| C2 | N14 | C15 | H6 | 1.3° | 94.3° |
| C2 | N14 | C15 | H7 | 118.7° | 25.7° |
| C2 | N14 | C15 | H8 | 121.3° | 145.6° |
| C2 | N14 | C16 | H17 | 131.9° | 150.0° |
| C2 | N14 | C16 | H18 | 13.1° | 30.0° |
| O1 | C2 | C3 | C4 | 120.5° | 34.9° |
| O1 | C2 | C3 | C13 | 55.8° | 145.2° |
| C2 | C3 | C4 | C13 | 176.1° | 179.9° |
| C2 | C3 | C4 | C5 | 177.3° | 180.0° |
| C2 | C3 | C13 | C12 | 176.0° | 179.5° |
| C2 | C3 | C4 | H1 | 2.7° | 0.2° |
| C2 | C3 | C13 | H5 | 4.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C13 | C12 | 0.4° | 0.6° |
| C3 | C4 | C5 | C6 | 2.6° | 0.2° |
| C3 | C4 | C5 | H2 | 177.4° | 179.7° |
| C4 | C3 | C13 | H5 | 179.7° | 179.7° |
| C13 | C3 | C4 | C5 | 1.2° | 0.1° |
| C3 | C13 | C12 | H5 | 180.0° | 179.1° |
| C3 | C13 | C12 | C6 | 0.4° | 0.9° |
| C13 | C3 | C4 | H1 | 178.8° | 179.7° |
| C3 | C13 | C12 | H16 | 179.6° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C12 | 2.6° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C13 | C12 | C6 | C5 | 1.0° | 0.6° |
| C13 | C12 | C6 | H16 | 180.0° | 179.2° |
| C13 | C12 | C6 | C7 | 178.4° | 179.4° |
| C5 | C6 | C12 | C7 | 177.4° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 180.0° |
| C5 | C6 | C7 | O11 | 173.6° | 0.3° |
| C6 | C5 | C4 | H1 | 177.4° | 180.0° |
| C5 | C6 | C12 | H16 | 179.0° | 179.7° |
| C12 | C6 | C7 | C8 | 178.4° | 0.1° |
| C12 | C6 | C7 | O11 | 9.0° | 179.7° |
| C12 | C6 | C5 | H2 | 177.4° | 180.0° |
| C6 | C12 | C13 | H5 | 179.6° | 180.0° |
| C6 | C7 | C8 | O11 | 173.7° | 179.7° |
| C6 | C7 | C8 | C9 | 178.7° | 179.9° |
| C6 | C7 | O11 | C10 | 177.8° | 179.9° |
| C7 | C6 | C5 | H2 | 0.1° | 0.0° |
| C6 | C7 | C8 | H3 | 1.3° | 0.1° |
| C7 | C6 | C12 | H16 | 1.6° | 0.2° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | O11 | C10 | 4.2° | 0.4° |
| C7 | C8 | C9 | C10 | 3.8° | 0.0° |
| C7 | C8 | C9 | H15 | 176.2° | 179.9° |
| O11 | C7 | C8 | C9 | 5.0° | 0.2° |
| C7 | O11 | C10 | C9 | 1.9° | 0.4° |
| O11 | C7 | C8 | H3 | 175.0° | 179.8° |
| C7 | O11 | C10 | H4 | 178.1° | 179.8° |
| C8 | C9 | C10 | O11 | 1.2° | 0.2° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | H4 | 178.8° | 180.0° |
| O11 | C10 | C9 | H4 | 180.0° | 179.8° |
| O11 | C10 | C9 | H15 | 178.8° | 179.8° |
| C10 | C9 | C8 | H3 | 176.2° | 179.9° |
| H1 | C4 | C5 | H2 | 2.6° | 0.1° |
| H3 | C8 | C9 | H15 | 3.8° | 0.0° |
| H4 | C10 | C9 | H15 | 1.2° | 0.0° |
| H5 | C13 | C12 | H16 | 0.4° | 0.9° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C20 | C21 | H10 | 4.6° | 0.3° |
| H9 | C20 | C19 | H20 | 3.2° | 0.4° |
| H11 | C24 | C25 | H21 | 166.5° | 165.0° |
| H12 | C24 | C25 | H21 | 46.8° | 75.1° |
| H13 | C28 | C29 | H25 | 101.6° | 180.0° |
| H13 | C28 | C29 | H26 | 17.0° | 60.1° |
| H14 | C28 | C29 | H25 | 139.5° | 60.0° |
| H14 | C28 | C29 | H26 | 101.9° | 180.0° |
| H19 | C18 | C19 | H20 | 2.1° | 0.3° |
| H22 | C27 | H23 | H24 | 120.0° | 120.0° |
