77M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C6 | sing | 1.36Å | 1.35Å | |
| C30 | N17 | sing | 1.47Å | 1.43Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| O14 | C1 | sing | 1.36Å | 1.37Å | |
| N17 | C16 | sing | 1.35Å | 1.32Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| S28 | C29 | sing | 1.81Å | 1.83Å | |
| S28 | C27 | sing | 1.81Å | 1.79Å | |
| O26 | C25 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C5 | sing | 1.48Å | 1.47Å | |
| C16 | O18 | doub | 1.22Å | 1.25Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.52Å | |
| C25 | C24 | sing | 1.47Å | 1.47Å | |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | F13 | sing | 1.35Å | 1.38Å | |
| C23 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O32 | sing | 1.36Å | 1.37Å | |
| C22 | O31 | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| O14 | H8 | sing | 0.97Å | 0.95Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| O31 | H19 | sing | 0.97Å | 0.95Å | |
| O32 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C6 | C1 | 117.1° | 120.1° |
| O15 | C6 | C5 | 125.4° | 120.0° |
| C6 | O15 | H9 | 109.5° | 114.0° |
| N17 | C30 | C29 | 116.0° | 109.4° |
| C30 | N17 | C16 | 120.5° | 120.0° |
| C30 | N17 | H10 | 119.8° | 120.0° |
| N17 | C30 | H17 | 107.8° | 109.4° |
| N17 | C30 | H18 | 107.8° | 109.4° |
| C30 | C29 | S28 | 104.9° | 109.5° |
| C30 | C29 | H15 | 110.6° | 109.5° |
| C30 | C29 | H16 | 110.6° | 109.5° |
| C29 | C30 | H17 | 107.8° | 109.5° |
| C29 | C30 | H18 | 107.8° | 109.5° |
| O14 | C1 | C6 | 116.5° | 120.0° |
| O14 | C1 | C2 | 122.2° | 119.9° |
| C1 | O14 | H8 | 109.5° | 114.0° |
| N17 | C16 | C5 | 121.3° | 120.0° |
| N17 | C16 | O18 | 120.0° | 120.0° |
| C16 | N17 | H10 | 119.7° | 120.0° |
| C1 | C6 | C5 | 117.4° | 119.9° |
| C6 | C1 | C2 | 121.2° | 120.1° |
| C6 | C5 | C16 | 121.0° | 120.2° |
| C6 | C5 | C4 | 119.8° | 119.8° |
| C29 | S28 | C27 | 97.6° | 103.0° |
| S28 | C29 | H15 | 110.6° | 109.4° |
| S28 | C29 | H16 | 110.6° | 109.4° |
| S28 | C27 | C25 | 109.0° | 109.4° |
| S28 | C27 | H13 | 109.6° | 109.4° |
| S28 | C27 | H14 | 109.6° | 109.5° |
| O26 | C25 | C27 | 120.9° | 120.0° |
| O26 | C25 | C24 | 121.3° | 120.0° |
| C1 | C2 | C3 | 122.0° | 120.3° |
| C1 | C2 | H4 | 119.0° | 119.8° |
| C5 | C16 | O18 | 118.6° | 120.0° |
| C16 | C5 | C4 | 119.3° | 120.1° |
| C5 | C4 | C3 | 121.5° | 119.9° |
| C5 | C4 | H1 | 119.2° | 120.1° |
| C2 | C3 | C4 | 117.9° | 120.1° |
| C2 | C3 | C7 | 121.4° | 120.0° |
| C3 | C2 | H4 | 119.0° | 119.9° |
| C4 | C3 | C7 | 120.5° | 120.0° |
| C3 | C4 | H1 | 119.3° | 120.0° |
| C27 | C25 | C24 | 116.4° | 120.0° |
| C25 | C27 | H13 | 109.6° | 109.5° |
| C25 | C27 | H14 | 109.6° | 109.5° |
| C25 | C24 | C19 | 120.7° | 120.1° |
| C25 | C24 | C23 | 118.8° | 120.1° |
| C3 | C7 | C8 | 118.8° | 120.1° |
| C3 | C7 | C12 | 122.7° | 120.1° |
| C7 | C8 | C9 | 121.8° | 119.9° |
| C8 | C7 | C12 | 118.5° | 119.8° |
| C7 | C8 | H2 | 119.1° | 120.1° |
| C8 | C9 | C10 | 116.9° | 120.1° |
| C9 | C8 | H2 | 119.1° | 120.0° |
| C8 | C9 | H5 | 121.6° | 120.0° |
| C24 | C19 | C20 | 119.9° | 119.9° |
| C19 | C24 | C23 | 120.5° | 119.8° |
| C24 | C19 | H11 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.2° | 120.2° |
| C19 | C20 | H3 | 120.4° | 119.8° |
| C20 | C19 | H11 | 120.0° | 120.1° |
| C7 | C12 | C11 | 121.4° | 119.9° |
| C7 | C12 | H7 | 119.3° | 120.1° |
| C24 | C23 | C22 | 118.7° | 119.8° |
| C24 | C23 | H12 | 120.7° | 120.1° |
| C9 | C10 | C11 | 122.7° | 120.2° |
| C9 | C10 | F13 | 117.7° | 119.9° |
| C10 | C9 | H5 | 121.6° | 119.9° |
| C12 | C11 | C10 | 118.6° | 120.1° |
| C12 | C11 | H6 | 120.7° | 120.0° |
| C11 | C12 | H7 | 119.3° | 120.0° |
| C20 | C21 | C22 | 120.9° | 120.2° |
| C20 | C21 | O32 | 119.3° | 119.9° |
| C21 | C20 | H3 | 120.4° | 120.0° |
| C11 | C10 | F13 | 119.5° | 119.9° |
| C10 | C11 | H6 | 120.7° | 120.0° |
| C23 | C22 | C21 | 120.8° | 120.0° |
| C23 | C22 | O31 | 116.4° | 120.0° |
| C22 | C23 | H12 | 120.7° | 120.1° |
| C22 | C21 | O32 | 119.8° | 119.9° |
| C21 | C22 | O31 | 122.7° | 120.0° |
| C21 | O32 | H20 | 109.5° | 114.0° |
| C22 | O31 | H19 | 109.5° | 114.0° |
| H13 | C27 | H14 | 109.4° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C6 | C1 | O14 | 6.4° | 0.0° |
| O15 | C6 | C1 | C5 | 176.8° | 180.0° |
| O15 | C6 | C1 | C2 | 177.5° | 180.0° |
| O15 | C6 | C5 | C16 | 3.3° | 0.0° |
| O15 | C6 | C5 | C4 | 175.3° | 180.0° |
| N17 | C30 | C29 | H17 | 121.0° | 119.9° |
| N17 | C30 | C29 | H18 | 120.9° | 120.0° |
| C30 | N17 | C16 | H10 | 180.0° | 180.0° |
| N17 | C30 | C29 | S28 | 162.6° | 180.0° |
| C30 | N17 | C16 | C5 | 178.8° | 180.0° |
| C30 | N17 | C16 | O18 | 2.6° | 0.0° |
| N17 | C30 | C29 | H15 | 78.1° | 60.0° |
| N17 | C30 | C29 | H16 | 43.4° | 60.1° |
| N17 | C30 | H17 | H18 | 117.1° | 120.0° |
| C29 | C30 | N17 | C16 | 89.7° | 180.0° |
| C30 | C29 | S28 | H15 | 119.3° | 120.0° |
| C30 | C29 | S28 | H16 | 119.3° | 120.0° |
| C30 | C29 | S28 | C27 | 144.6° | 180.0° |
| C29 | C30 | N17 | H10 | 90.2° | 0.0° |
| C30 | C29 | H15 | H16 | 122.1° | 120.1° |
| C29 | C30 | H17 | H18 | 117.0° | 120.1° |
| O14 | C1 | C6 | C2 | 176.0° | 180.0° |
| O14 | C1 | C6 | C5 | 176.7° | 180.0° |
| O14 | C1 | C2 | C3 | 179.8° | 180.0° |
| O14 | C1 | C2 | H4 | 0.2° | 0.1° |
| N17 | C16 | C5 | C6 | 9.0° | 180.0° |
| N17 | C16 | C5 | O18 | 176.2° | 179.9° |
| N17 | C16 | C5 | C4 | 172.3° | 0.0° |
| C16 | N17 | C30 | H17 | 149.3° | 60.0° |
| C16 | N17 | C30 | H18 | 31.2° | 60.0° |
| C1 | C6 | C5 | C16 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C6 | C1 | C2 | C3 | 4.0° | 0.0° |
| C6 | C1 | C2 | H4 | 176.0° | 180.0° |
| C6 | C1 | O14 | H8 | 180.0° | 89.9° |
| C1 | C6 | O15 | H9 | 180.0° | 90.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.0° |
| C6 | C5 | C16 | C4 | 178.7° | 180.0° |
| C6 | C5 | C16 | O18 | 174.8° | 0.1° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | O15 | H9 | 3.5° | 90.0° |
| C29 | S28 | C27 | C25 | 173.5° | 180.0° |
| C29 | S28 | C27 | H13 | 66.6° | 60.0° |
| C29 | S28 | C27 | H14 | 53.5° | 60.0° |
| S28 | C29 | H15 | H16 | 122.1° | 119.9° |
| S28 | C29 | C30 | H17 | 41.7° | 60.0° |
| S28 | C29 | C30 | H18 | 76.4° | 60.1° |
| S28 | C27 | C25 | O26 | 15.4° | 0.1° |
| S28 | C27 | C25 | H13 | 119.9° | 119.9° |
| S28 | C27 | C25 | H14 | 119.9° | 120.0° |
| S28 | C27 | C25 | C24 | 177.7° | 180.0° |
| S28 | C27 | H13 | H14 | 120.2° | 120.0° |
| C27 | S28 | C29 | H15 | 25.3° | 60.0° |
| C27 | S28 | C29 | H16 | 96.2° | 60.0° |
| O26 | C25 | C27 | C24 | 166.9° | 180.0° |
| O26 | C25 | C24 | C19 | 2.8° | 179.1° |
| O26 | C25 | C24 | C23 | 175.9° | 0.1° |
| O26 | C25 | C27 | H13 | 104.5° | 120.0° |
| O26 | C25 | C27 | H14 | 135.3° | 119.9° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 5.2° | 0.0° |
| C1 | C2 | C3 | C7 | 179.3° | 179.7° |
| C2 | C1 | O14 | H8 | 4.0° | 90.0° |
| C16 | C5 | C4 | C3 | 178.6° | 180.0° |
| C16 | C5 | C4 | H1 | 1.4° | 0.2° |
| C5 | C16 | N17 | H10 | 1.2° | 0.0° |
| O18 | C16 | C5 | C4 | 3.9° | 180.0° |
| O18 | C16 | N17 | H10 | 177.4° | 179.9° |
| C5 | C4 | C3 | C2 | 3.2° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C7 | 178.8° | 179.7° |
| C2 | C3 | C4 | C7 | 175.5° | 179.7° |
| C2 | C3 | C7 | C8 | 35.8° | 179.5° |
| C2 | C3 | C7 | C12 | 147.3° | 0.3° |
| C2 | C3 | C4 | H1 | 176.8° | 179.7° |
| C4 | C3 | C7 | C8 | 148.9° | 0.2° |
| C4 | C3 | C7 | C12 | 28.1° | 180.0° |
| C4 | C3 | C2 | H4 | 174.8° | 180.0° |
| C27 | C25 | C24 | C19 | 169.6° | 0.8° |
| C27 | C25 | C24 | C23 | 9.1° | 180.0° |
| C25 | C27 | H13 | H14 | 120.2° | 120.0° |
| C25 | C24 | C19 | C23 | 178.7° | 179.2° |
| C25 | C24 | C19 | C20 | 178.8° | 179.7° |
| C25 | C24 | C23 | C22 | 177.0° | 180.0° |
| C25 | C24 | C19 | H11 | 1.2° | 0.8° |
| C25 | C24 | C23 | H12 | 3.0° | 0.8° |
| C24 | C25 | C27 | H13 | 62.3° | 60.1° |
| C24 | C25 | C27 | H14 | 57.8° | 60.0° |
| C3 | C7 | C8 | C12 | 177.1° | 179.8° |
| C3 | C7 | C8 | C9 | 179.9° | 179.8° |
| C3 | C7 | C12 | C11 | 179.6° | 179.8° |
| C7 | C3 | C4 | H1 | 1.2° | 0.1° |
| C3 | C7 | C8 | H2 | 0.1° | 0.2° |
| C7 | C3 | C2 | H4 | 0.7° | 0.4° |
| C3 | C7 | C12 | H7 | 0.4° | 0.2° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.2° | 0.1° |
| C8 | C7 | C12 | C11 | 3.4° | 0.0° |
| C7 | C8 | C9 | H5 | 178.7° | 180.0° |
| C8 | C7 | C12 | H7 | 176.6° | 180.0° |
| C9 | C8 | C7 | C12 | 3.0° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | F13 | 179.9° | 180.0° |
| C24 | C19 | C20 | H11 | 180.0° | 179.4° |
| C24 | C19 | C20 | C21 | 1.6° | 0.0° |
| C19 | C24 | C23 | C22 | 1.7° | 0.8° |
| C24 | C19 | C20 | H3 | 178.4° | 179.7° |
| C19 | C24 | C23 | H12 | 178.3° | 180.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.6° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 1.2° | 0.3° |
| C19 | C20 | C21 | O32 | 179.6° | 179.8° |
| C7 | C12 | C11 | H7 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 2.0° | 0.0° |
| C12 | C7 | C8 | H2 | 177.0° | 180.0° |
| C7 | C12 | C11 | H6 | 178.0° | 180.0° |
| C24 | C23 | C22 | H12 | 180.0° | 179.2° |
| C24 | C23 | C22 | C21 | 2.1° | 0.5° |
| C24 | C23 | C22 | O31 | 179.3° | 179.5° |
| C23 | C24 | C19 | H11 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | F13 | 179.9° | 179.9° |
| C10 | C9 | C8 | H2 | 178.8° | 180.0° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | F13 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C20 | C21 | C22 | O32 | 178.3° | 180.0° |
| C20 | C21 | C22 | O31 | 179.1° | 180.0° |
| C21 | C20 | C19 | H11 | 178.4° | 179.4° |
| C20 | C21 | O32 | H20 | 180.0° | 90.0° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 178.0° | 180.0° |
| F13 | C10 | C9 | H5 | 0.1° | 0.0° |
| F13 | C10 | C11 | H6 | 0.3° | 0.0° |
| C23 | C22 | C21 | O31 | 178.4° | 180.0° |
| C23 | C22 | C21 | O32 | 177.7° | 180.0° |
| C23 | C22 | O31 | H19 | 180.0° | 90.1° |
| C22 | C21 | C20 | H3 | 178.8° | 180.0° |
| C21 | C22 | C23 | H12 | 177.9° | 179.8° |
| C21 | C22 | O31 | H19 | 1.5° | 90.0° |
| C22 | C21 | O32 | H20 | 1.6° | 90.0° |
| O32 | C21 | C22 | O31 | 0.8° | 0.0° |
| O32 | C21 | C20 | H3 | 0.4° | 0.0° |
| O31 | C22 | C23 | H12 | 0.6° | 0.3° |
| H2 | C8 | C9 | H5 | 1.3° | 0.0° |
| H3 | C20 | C19 | H11 | 1.6° | 0.3° |
| H6 | C11 | C12 | H7 | 2.0° | 0.0° |
| H10 | N17 | C30 | H17 | 30.7° | 120.0° |
| H10 | N17 | C30 | H18 | 148.8° | 120.0° |
| H15 | C29 | C30 | H17 | 161.0° | 59.9° |
| H15 | C29 | C30 | H18 | 42.9° | 180.0° |
| H16 | C29 | C30 | H17 | 77.6° | 180.0° |
| H16 | C29 | C30 | H18 | 164.3° | 59.9° |
