76G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C27 | sing | 1.35Å | 1.37Å | |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.48Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| O31 | C22 | doub | 1.21Å | 1.26Å | |
| C18 | C22 | sing | 1.48Å | 1.49Å | |
| C18 | C23 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C22 | N1 | sing | 1.35Å | 1.36Å | |
| C24 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | O15 | sing | 1.36Å | 1.37Å | |
| C23 | O16 | sing | 1.36Å | 1.38Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C6 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C6 | S7 | sing | 1.75Å | 1.74Å | Aromatic |
| C8 | C9 | sing | 1.45Å | 1.38Å | Aromatic |
| S7 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.49Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| O15 | H17 | sing | 0.97Å | 0.95Å | |
| O16 | H18 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C27 | C28 | 119.7° | 119.9° |
| F30 | C27 | C26 | 119.0° | 120.0° |
| C27 | C28 | C29 | 119.2° | 120.1° |
| C28 | C27 | C26 | 121.2° | 120.2° |
| C27 | C28 | H10 | 120.4° | 120.0° |
| C28 | C29 | C21 | 119.8° | 119.9° |
| C29 | C28 | H10 | 120.4° | 119.9° |
| C28 | C29 | H21 | 120.1° | 120.1° |
| C27 | C26 | C25 | 119.9° | 120.1° |
| C27 | C26 | H9 | 120.0° | 119.9° |
| C29 | C21 | C25 | 121.0° | 119.8° |
| C29 | C21 | C20 | 118.5° | 120.1° |
| C21 | C29 | H21 | 120.1° | 120.0° |
| C26 | C25 | C21 | 118.8° | 119.9° |
| C25 | C26 | H9 | 120.0° | 120.0° |
| C26 | C25 | H20 | 120.6° | 120.1° |
| C25 | C21 | C20 | 120.5° | 120.1° |
| C21 | C25 | H20 | 120.6° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C21 | C20 | C17 | 118.9° | 120.0° |
| C19 | C20 | C17 | 120.7° | 120.1° |
| C20 | C19 | C18 | 121.0° | 119.9° |
| C20 | C19 | H19 | 119.5° | 120.1° |
| C20 | C17 | C24 | 117.5° | 120.3° |
| C20 | C17 | H8 | 121.3° | 119.8° |
| C19 | C18 | C22 | 119.1° | 120.1° |
| C19 | C18 | C23 | 119.8° | 119.8° |
| C18 | C19 | H19 | 119.5° | 120.1° |
| C17 | C24 | C23 | 121.0° | 120.1° |
| C17 | C24 | O15 | 115.9° | 120.0° |
| C24 | C17 | H8 | 121.2° | 119.9° |
| C4 | C3 | C2 | 102.8° | 109.5° |
| C3 | C4 | C5 | 105.5° | 109.5° |
| C3 | C4 | H2 | 110.5° | 109.5° |
| C3 | C4 | H3 | 110.5° | 109.5° |
| C4 | C3 | H13 | 111.1° | 109.5° |
| C4 | C3 | H14 | 111.1° | 109.5° |
| C3 | C2 | N1 | 113.3° | 109.4° |
| C3 | C2 | H11 | 108.5° | 109.4° |
| C3 | C2 | H12 | 108.5° | 109.5° |
| C2 | C3 | H13 | 111.1° | 109.5° |
| C2 | C3 | H14 | 111.1° | 109.4° |
| O31 | C22 | C18 | 120.2° | 120.0° |
| O31 | C22 | N1 | 121.4° | 120.1° |
| C22 | C18 | C23 | 121.1° | 120.1° |
| C18 | C22 | N1 | 118.4° | 120.0° |
| C18 | C23 | C24 | 120.0° | 119.9° |
| C18 | C23 | O16 | 127.7° | 120.1° |
| C4 | C5 | C6 | 116.6° | 109.5° |
| C5 | C4 | H2 | 110.4° | 109.5° |
| C5 | C4 | H3 | 110.5° | 109.5° |
| C4 | C5 | H4 | 107.7° | 109.5° |
| C4 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | C8 | 121.2° | 124.3° |
| C5 | C6 | S7 | 123.7° | 124.3° |
| C6 | C5 | H4 | 107.6° | 109.5° |
| C6 | C5 | H5 | 107.7° | 109.4° |
| C22 | N1 | C2 | 123.7° | 119.9° |
| C22 | N1 | H1 | 118.1° | 120.1° |
| C23 | C24 | O15 | 123.0° | 119.9° |
| C24 | C23 | O16 | 112.2° | 120.1° |
| C24 | O15 | H17 | 109.5° | 114.0° |
| C23 | O16 | H18 | 109.5° | 114.0° |
| C2 | N1 | H1 | 118.2° | 120.0° |
| N1 | C2 | H11 | 108.5° | 109.5° |
| N1 | C2 | H12 | 108.5° | 109.5° |
| C8 | C6 | S7 | 115.1° | 111.4° |
| C6 | C8 | C9 | 111.6° | 114.8° |
| C6 | C8 | H6 | 124.2° | 122.5° |
| C6 | S7 | C10 | 90.0° | 92.2° |
| C8 | C9 | C10 | 110.9° | 112.0° |
| C8 | C9 | C14 | 134.0° | 130.4° |
| C9 | C8 | H6 | 124.2° | 122.6° |
| S7 | C10 | C9 | 112.4° | 109.6° |
| S7 | C10 | C11 | 128.6° | 131.4° |
| C10 | C9 | C14 | 115.1° | 117.6° |
| C9 | C10 | C11 | 119.0° | 119.0° |
| C9 | C14 | C13 | 120.3° | 119.3° |
| C9 | C14 | H16 | 119.9° | 120.4° |
| C10 | C11 | N12 | 123.5° | 120.6° |
| C10 | C11 | H15 | 118.2° | 119.7° |
| C14 | C13 | N12 | 125.7° | 121.4° |
| C14 | C13 | H7 | 117.1° | 119.3° |
| C13 | C14 | H16 | 119.9° | 120.3° |
| C11 | N12 | C13 | 116.3° | 122.1° |
| N12 | C11 | H15 | 118.3° | 119.7° |
| N12 | C13 | H7 | 117.2° | 119.2° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C27 | C28 | C26 | 177.8° | 179.2° |
| F30 | C27 | C28 | C29 | 177.8° | 180.0° |
| F30 | C27 | C26 | C25 | 179.9° | 179.7° |
| F30 | C27 | C26 | H9 | 0.1° | 0.3° |
| F30 | C27 | C28 | H10 | 2.2° | 0.8° |
| C27 | C28 | C29 | H10 | 180.0° | 179.2° |
| C27 | C28 | C29 | C21 | 1.7° | 0.6° |
| C28 | C27 | C26 | C25 | 2.1° | 0.5° |
| C28 | C27 | C26 | H9 | 177.9° | 179.5° |
| C27 | C28 | C29 | H21 | 178.3° | 179.5° |
| C29 | C28 | C27 | C26 | 0.1° | 0.8° |
| C28 | C29 | C21 | H21 | 180.0° | 180.0° |
| C28 | C29 | C21 | C25 | 1.4° | 0.0° |
| C28 | C29 | C21 | C20 | 179.3° | 179.7° |
| C27 | C26 | C25 | H9 | 180.0° | 180.0° |
| C27 | C26 | C25 | C21 | 2.4° | 0.0° |
| C26 | C27 | C28 | H10 | 179.9° | 180.0° |
| C27 | C26 | C25 | H20 | 177.7° | 180.0° |
| C29 | C21 | C25 | C26 | 0.6° | 0.2° |
| C29 | C21 | C25 | C20 | 179.3° | 179.8° |
| C29 | C21 | C20 | C19 | 35.3° | 0.3° |
| C29 | C21 | C20 | C17 | 143.8° | 179.8° |
| C21 | C29 | C28 | H10 | 178.3° | 179.8° |
| C29 | C21 | C25 | H20 | 179.4° | 179.8° |
| C26 | C25 | C21 | H20 | 180.0° | 180.0° |
| C26 | C25 | C21 | C20 | 178.6° | 180.0° |
| C25 | C21 | C20 | C19 | 145.3° | 180.0° |
| C25 | C21 | C20 | C17 | 35.5° | 0.0° |
| C21 | C25 | C26 | H9 | 177.7° | 180.0° |
| C25 | C21 | C29 | H21 | 178.6° | 180.0° |
| C21 | C20 | C19 | C17 | 179.2° | 180.0° |
| C21 | C20 | C19 | C18 | 178.4° | 180.0° |
| C21 | C20 | C17 | C24 | 179.9° | 180.0° |
| C21 | C20 | C17 | H8 | 0.1° | 0.3° |
| C21 | C20 | C19 | H19 | 1.6° | 0.0° |
| C20 | C21 | C25 | H20 | 1.3° | 0.0° |
| C20 | C21 | C29 | H21 | 0.7° | 0.2° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C17 | C24 | 1.0° | 0.1° |
| C20 | C19 | C18 | C22 | 179.1° | 179.7° |
| C20 | C19 | C18 | C23 | 1.8° | 0.3° |
| C19 | C20 | C17 | H8 | 179.0° | 179.7° |
| C17 | C20 | C19 | C18 | 2.4° | 0.0° |
| C20 | C17 | C24 | H8 | 180.0° | 179.7° |
| C20 | C17 | C24 | C23 | 1.2° | 0.3° |
| C20 | C17 | C24 | O15 | 179.6° | 179.7° |
| C17 | C20 | C19 | H19 | 177.5° | 180.0° |
| C19 | C18 | C22 | O31 | 10.0° | 179.5° |
| C19 | C18 | C22 | C23 | 179.1° | 179.5° |
| C19 | C18 | C22 | N1 | 169.1° | 0.6° |
| C19 | C18 | C23 | C24 | 0.4° | 0.5° |
| C19 | C18 | C23 | O16 | 178.6° | 179.9° |
| C17 | C24 | C23 | C18 | 1.9° | 0.5° |
| C17 | C24 | C23 | O15 | 178.3° | 180.0° |
| C17 | C24 | C23 | O16 | 179.7° | 179.9° |
| C17 | C24 | O15 | H17 | 180.0° | 89.9° |
| C4 | C3 | C2 | H13 | 118.9° | 120.0° |
| C4 | C3 | C2 | H14 | 118.9° | 120.0° |
| C3 | C4 | C5 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | C6 | 152.3° | 180.0° |
| C4 | C3 | C2 | N1 | 172.3° | 180.0° |
| C3 | C4 | H2 | H3 | 121.8° | 120.0° |
| C3 | C4 | C5 | H4 | 86.7° | 60.0° |
| C3 | C4 | C5 | H5 | 31.2° | 60.0° |
| C4 | C3 | C2 | H11 | 51.8° | 60.1° |
| C4 | C3 | C2 | H12 | 67.1° | 60.0° |
| C4 | C3 | H13 | H14 | 123.1° | 120.0° |
| C2 | C3 | C4 | C5 | 112.4° | 180.0° |
| C3 | C2 | N1 | C22 | 73.5° | 179.7° |
| C3 | C2 | N1 | H11 | 120.6° | 119.9° |
| C3 | C2 | N1 | H12 | 120.6° | 120.0° |
| C3 | C2 | N1 | H1 | 106.5° | 0.0° |
| C2 | C3 | C4 | H2 | 7.0° | 59.9° |
| C2 | C3 | C4 | H3 | 128.2° | 60.1° |
| C3 | C2 | H11 | H12 | 118.3° | 120.0° |
| C2 | C3 | H13 | H14 | 123.1° | 120.0° |
| O31 | C22 | C18 | N1 | 179.1° | 179.9° |
| O31 | C22 | C18 | C23 | 170.9° | 0.0° |
| O31 | C22 | N1 | C2 | 4.4° | 0.1° |
| O31 | C22 | N1 | H1 | 175.6° | 179.8° |
| C22 | C18 | C23 | C24 | 178.7° | 180.0° |
| C22 | C18 | C23 | O16 | 0.5° | 0.5° |
| C18 | C22 | N1 | C2 | 176.5° | 180.0° |
| C18 | C22 | N1 | H1 | 3.5° | 0.3° |
| C22 | C18 | C19 | H19 | 0.9° | 0.3° |
| C23 | C18 | C22 | N1 | 10.0° | 180.0° |
| C18 | C23 | C24 | O16 | 178.4° | 179.6° |
| C18 | C23 | C24 | O15 | 179.9° | 179.5° |
| C18 | C23 | O16 | H18 | 180.0° | 90.5° |
| C23 | C18 | C19 | H19 | 178.2° | 179.8° |
| C4 | C5 | C6 | H4 | 121.0° | 120.0° |
| C4 | C5 | C6 | H5 | 121.0° | 120.0° |
| C4 | C5 | C6 | C8 | 149.4° | 90.0° |
| C4 | C5 | C6 | S7 | 31.5° | 90.3° |
| C5 | C4 | H2 | H3 | 121.8° | 120.0° |
| C4 | C5 | H4 | H5 | 116.8° | 120.0° |
| C5 | C4 | C3 | H13 | 6.5° | 60.0° |
| C5 | C4 | C3 | H14 | 128.6° | 60.0° |
| C5 | C6 | C8 | S7 | 179.1° | 179.8° |
| C5 | C6 | C8 | C9 | 179.0° | 180.0° |
| C5 | C6 | S7 | C10 | 179.6° | 180.0° |
| C6 | C5 | C4 | H2 | 32.9° | 60.0° |
| C6 | C5 | C4 | H3 | 88.3° | 60.0° |
| C6 | C5 | H4 | H5 | 116.8° | 120.0° |
| C5 | C6 | C8 | H6 | 1.0° | 0.0° |
| C22 | N1 | C2 | H1 | 180.0° | 179.7° |
| C22 | N1 | C2 | H11 | 47.1° | 60.4° |
| C22 | N1 | C2 | H12 | 165.9° | 59.7° |
| C23 | C24 | C17 | H8 | 178.8° | 180.0° |
| C23 | C24 | O15 | H17 | 1.7° | 90.1° |
| C24 | C23 | O16 | H18 | 1.7° | 90.0° |
| O15 | C24 | C23 | O16 | 1.4° | 0.1° |
| O15 | C24 | C17 | H8 | 0.4° | 0.0° |
| N1 | C2 | H11 | H12 | 118.2° | 120.1° |
| N1 | C2 | C3 | H13 | 68.7° | 60.0° |
| N1 | C2 | C3 | H14 | 53.4° | 60.0° |
| C6 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C6 | S7 | C10 | 1.2° | 0.2° |
| C6 | C8 | C9 | C10 | 1.6° | 0.1° |
| C6 | C8 | C9 | C14 | 178.2° | 180.0° |
| C8 | C6 | C5 | H4 | 89.5° | 30.0° |
| C8 | C6 | C5 | H5 | 28.4° | 150.0° |
| S7 | C6 | C8 | C9 | 1.9° | 0.2° |
| C6 | S7 | C10 | C9 | 0.3° | 0.2° |
| C6 | S7 | C10 | C11 | 178.8° | 179.9° |
| S7 | C6 | C5 | H4 | 89.5° | 149.7° |
| S7 | C6 | C5 | H5 | 152.5° | 29.7° |
| S7 | C6 | C8 | H6 | 178.1° | 179.8° |
| C8 | C9 | C10 | S7 | 0.7° | 0.1° |
| C8 | C9 | C10 | C14 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 179.9° |
| C8 | C9 | C14 | C13 | 177.3° | 180.0° |
| C8 | C9 | C14 | H16 | 2.7° | 0.0° |
| S7 | C10 | C9 | C11 | 179.1° | 179.8° |
| S7 | C10 | C9 | C14 | 179.1° | 179.8° |
| S7 | C10 | C11 | N12 | 179.2° | 180.0° |
| S7 | C10 | C11 | H15 | 0.8° | 0.0° |
| C10 | C9 | C14 | C13 | 2.9° | 0.1° |
| C9 | C10 | C11 | N12 | 1.9° | 0.2° |
| C10 | C9 | C8 | H6 | 178.4° | 179.9° |
| C9 | C10 | C11 | H15 | 178.1° | 179.8° |
| C10 | C9 | C14 | H16 | 177.1° | 179.9° |
| C14 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C14 | C13 | H16 | 180.0° | 180.0° |
| C9 | C14 | C13 | N12 | 4.5° | 0.0° |
| C14 | C9 | C8 | H6 | 1.8° | 0.0° |
| C9 | C14 | C13 | H7 | 175.5° | 179.8° |
| C10 | C11 | N12 | H15 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.7° | 0.3° |
| C14 | C13 | N12 | C11 | 2.5° | 0.2° |
| C14 | C13 | N12 | H7 | 180.0° | 179.8° |
| C11 | N12 | C13 | H7 | 177.5° | 180.0° |
| C13 | N12 | C11 | H15 | 179.3° | 179.7° |
| N12 | C13 | C14 | H16 | 175.5° | 180.0° |
| H1 | N1 | C2 | H11 | 132.9° | 119.9° |
| H1 | N1 | C2 | H12 | 14.1° | 120.0° |
| H2 | C4 | C5 | H4 | 153.9° | 60.0° |
| H2 | C4 | C5 | H5 | 88.2° | 180.0° |
| H2 | C4 | C3 | H13 | 125.9° | 180.0° |
| H2 | C4 | C3 | H14 | 112.0° | 60.0° |
| H3 | C4 | C5 | H4 | 32.7° | 180.0° |
| H3 | C4 | C5 | H5 | 150.6° | 60.0° |
| H3 | C4 | C3 | H13 | 112.9° | 60.0° |
| H3 | C4 | C3 | H14 | 9.2° | 180.0° |
| H7 | C13 | C14 | H16 | 4.5° | 0.2° |
| H9 | C26 | C25 | H20 | 2.3° | 0.0° |
| H10 | C28 | C29 | H21 | 1.7° | 0.3° |
| H11 | C2 | C3 | H13 | 170.7° | 60.0° |
| H11 | C2 | C3 | H14 | 67.1° | 180.0° |
| H12 | C2 | C3 | H13 | 51.9° | 180.0° |
| H12 | C2 | C3 | H14 | 174.0° | 60.0° |
