76S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C10 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| O18 | C16 | doub | 1.22Å | 1.25Å | |
| C5 | C16 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C22 | sing | 1.51Å | 1.48Å | |
| C25 | C27 | sing | 1.53Å | 1.56Å | |
| N23 | C22 | doub | 1.31Å | 1.37Å | Aromatic |
| N23 | N21 | sing | 1.29Å | 1.33Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | O14 | sing | 1.36Å | 1.37Å | |
| C6 | O15 | sing | 1.36Å | 1.35Å | |
| N17 | C27 | sing | 1.46Å | 1.46Å | |
| C22 | N19 | sing | 1.35Å | 1.32Å | Aromatic |
| N21 | C20 | doub | 1.31Å | 1.34Å | Aromatic |
| N19 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C24 | sing | 1.48Å | 1.46Å | |
| C24 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
| C24 | C31 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | N26 | doub | 1.32Å | 1.36Å | Aromatic |
| C29 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C28 | 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 | |
| N19 | H11 | sing | 0.97Å | 1.00Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C10 | C11 | 119.2° | 119.9° |
| F13 | C10 | C9 | 118.5° | 119.9° |
| C10 | C11 | C12 | 118.7° | 120.1° |
| C11 | C10 | C9 | 122.2° | 120.2° |
| C10 | C11 | H6 | 120.7° | 120.0° |
| C11 | C12 | C7 | 120.6° | 119.9° |
| C12 | C11 | H6 | 120.6° | 119.9° |
| C11 | C12 | H7 | 119.7° | 120.0° |
| C10 | C9 | C8 | 117.9° | 120.1° |
| C10 | C9 | H5 | 121.1° | 120.0° |
| C12 | C7 | C8 | 119.1° | 119.8° |
| C12 | C7 | C3 | 120.2° | 120.1° |
| C7 | C12 | H7 | 119.7° | 120.1° |
| C9 | C8 | C7 | 121.4° | 119.9° |
| C9 | C8 | H2 | 119.3° | 120.0° |
| C8 | C9 | H5 | 121.0° | 119.9° |
| C8 | C7 | C3 | 120.6° | 120.1° |
| C7 | C8 | H2 | 119.3° | 120.1° |
| C7 | C3 | C4 | 122.4° | 119.9° |
| C7 | C3 | C2 | 119.3° | 119.9° |
| C4 | C3 | C2 | 118.2° | 120.1° |
| C3 | C4 | C5 | 121.2° | 119.9° |
| C3 | C4 | H1 | 119.4° | 120.1° |
| C3 | C2 | C1 | 121.2° | 120.2° |
| C3 | C2 | H4 | 119.4° | 119.9° |
| C4 | C5 | C16 | 118.5° | 120.1° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C5 | C4 | H1 | 119.4° | 120.1° |
| C2 | C1 | C6 | 120.7° | 120.1° |
| C2 | C1 | O14 | 121.8° | 120.0° |
| C1 | C2 | H4 | 119.4° | 119.9° |
| O18 | C16 | C5 | 121.5° | 120.0° |
| O18 | C16 | N17 | 118.8° | 120.0° |
| C16 | C5 | C6 | 121.6° | 120.1° |
| C5 | C16 | N17 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.7° | 119.9° |
| C5 | C6 | O15 | 124.1° | 120.1° |
| C22 | C25 | C27 | 115.4° | 109.5° |
| C25 | C22 | N23 | 124.4° | 126.2° |
| C25 | C22 | N19 | 127.8° | 126.3° |
| C22 | C25 | H12 | 108.0° | 109.5° |
| C22 | C25 | H13 | 107.9° | 109.4° |
| C25 | C27 | N17 | 114.7° | 109.4° |
| C27 | C25 | H12 | 108.0° | 109.5° |
| C27 | C25 | H13 | 108.0° | 109.5° |
| C25 | C27 | H14 | 108.1° | 109.5° |
| C25 | C27 | H15 | 108.1° | 109.4° |
| C22 | N23 | N21 | 112.1° | 110.0° |
| N23 | C22 | N19 | 107.7° | 107.5° |
| N23 | N21 | C20 | 102.4° | 109.6° |
| C16 | N17 | C27 | 124.7° | 120.0° |
| C16 | N17 | H10 | 117.7° | 119.9° |
| C6 | C1 | O14 | 117.5° | 119.9° |
| C1 | C6 | O15 | 117.2° | 120.0° |
| C1 | O14 | H8 | 109.5° | 113.9° |
| C6 | O15 | H9 | 109.5° | 114.1° |
| C27 | N17 | H10 | 117.7° | 120.1° |
| N17 | C27 | H14 | 108.2° | 109.5° |
| N17 | C27 | H15 | 108.1° | 109.5° |
| C22 | N19 | C20 | 104.3° | 105.9° |
| C22 | N19 | H11 | 127.9° | 127.0° |
| N21 | C20 | N19 | 113.5° | 107.0° |
| N21 | C20 | C24 | 122.1° | 126.5° |
| N19 | C20 | C24 | 124.4° | 126.5° |
| C20 | N19 | H11 | 127.9° | 127.1° |
| C20 | C24 | C30 | 121.4° | 120.9° |
| C20 | C24 | C31 | 117.4° | 120.9° |
| C30 | C24 | C31 | 121.1° | 118.2° |
| C24 | C30 | C28 | 115.6° | 119.0° |
| C24 | C30 | H17 | 122.2° | 120.5° |
| C24 | C31 | C29 | 117.1° | 119.0° |
| C24 | C31 | H18 | 121.5° | 120.5° |
| C30 | C28 | N26 | 123.7° | 120.9° |
| C30 | C28 | H3 | 118.1° | 119.5° |
| C28 | C30 | H17 | 122.2° | 120.5° |
| C31 | C29 | N26 | 123.7° | 120.9° |
| C31 | C29 | H16 | 118.2° | 119.6° |
| C29 | C31 | H18 | 121.5° | 120.5° |
| C28 | N26 | C29 | 118.7° | 122.0° |
| N26 | C28 | H3 | 118.1° | 119.5° |
| N26 | C29 | H16 | 118.2° | 119.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C10 | C11 | C9 | 179.7° | 179.4° |
| F13 | C10 | C11 | C12 | 178.5° | 179.7° |
| F13 | C10 | C9 | C8 | 178.4° | 180.0° |
| F13 | C10 | C9 | H5 | 1.6° | 0.0° |
| F13 | C10 | C11 | H6 | 1.5° | 0.6° |
| C10 | C11 | C12 | H6 | 180.0° | 179.1° |
| C10 | C11 | C12 | C7 | 3.4° | 0.6° |
| C11 | C10 | C9 | C8 | 1.3° | 0.6° |
| C11 | C10 | C9 | H5 | 178.7° | 179.4° |
| C10 | C11 | C12 | H7 | 176.6° | 180.0° |
| C12 | C11 | C10 | C9 | 1.8° | 0.9° |
| C11 | C12 | C7 | H7 | 180.0° | 179.4° |
| C11 | C12 | C7 | C8 | 1.8° | 0.0° |
| C11 | C12 | C7 | C3 | 176.3° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.9° | 0.0° |
| C10 | C9 | C8 | H2 | 177.1° | 180.0° |
| C9 | C10 | C11 | H6 | 178.2° | 180.0° |
| C12 | C7 | C8 | C9 | 1.4° | 0.2° |
| C12 | C7 | C8 | C3 | 178.2° | 179.7° |
| C12 | C7 | C3 | C4 | 34.3° | 0.3° |
| C12 | C7 | C3 | C2 | 145.7° | 179.1° |
| C12 | C7 | C8 | H2 | 178.6° | 179.7° |
| C7 | C12 | C11 | H6 | 176.6° | 179.7° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | C3 | 179.6° | 180.0° |
| C8 | C7 | C3 | C4 | 147.6° | 180.0° |
| C8 | C7 | C3 | C2 | 32.5° | 0.6° |
| C7 | C8 | C9 | H5 | 177.1° | 180.0° |
| C8 | C7 | C12 | H7 | 178.2° | 179.5° |
| C7 | C3 | C4 | C2 | 180.0° | 179.4° |
| C7 | C3 | C4 | C5 | 179.6° | 180.0° |
| C7 | C3 | C2 | C1 | 179.9° | 179.9° |
| C7 | C3 | C4 | H1 | 0.4° | 0.3° |
| C3 | C7 | C8 | H2 | 0.4° | 0.0° |
| C7 | C3 | C2 | H4 | 0.1° | 0.3° |
| C3 | C7 | C12 | H7 | 3.6° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.1° | 0.7° |
| C3 | C4 | C5 | C16 | 177.9° | 179.8° |
| C3 | C4 | C5 | C6 | 2.0° | 0.3° |
| C4 | C3 | C2 | H4 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | H4 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 1.4° | 0.4° |
| C3 | C2 | C1 | O14 | 178.3° | 179.7° |
| C2 | C3 | C4 | H1 | 179.6° | 179.7° |
| C4 | C5 | C16 | O18 | 6.9° | 180.0° |
| C4 | C5 | C16 | C6 | 179.8° | 179.9° |
| C4 | C5 | C16 | N17 | 166.0° | 0.0° |
| C4 | C5 | C6 | C1 | 3.3° | 0.1° |
| C4 | C5 | C6 | O15 | 175.7° | 180.0° |
| C2 | C1 | C6 | C5 | 3.0° | 0.1° |
| C2 | C1 | C6 | O14 | 179.7° | 179.9° |
| C2 | C1 | C6 | O15 | 176.0° | 179.9° |
| C2 | C1 | O14 | H8 | 180.0° | 90.1° |
| O18 | C16 | C5 | N17 | 172.9° | 180.0° |
| O18 | C16 | C5 | C6 | 173.3° | 0.1° |
| O18 | C16 | N17 | C27 | 9.6° | 0.0° |
| O18 | C16 | N17 | H10 | 170.5° | 180.0° |
| C16 | C5 | C6 | C1 | 176.6° | 180.0° |
| C16 | C5 | C6 | O15 | 4.5° | 0.1° |
| C5 | C16 | N17 | C27 | 177.3° | 180.0° |
| C16 | C5 | C4 | H1 | 2.2° | 0.1° |
| C5 | C16 | N17 | H10 | 2.7° | 0.0° |
| C6 | C5 | C16 | N17 | 13.8° | 179.9° |
| C5 | C6 | C1 | O15 | 179.0° | 179.9° |
| C5 | C6 | C1 | O14 | 176.7° | 180.0° |
| C6 | C5 | C4 | H1 | 178.0° | 180.0° |
| C5 | C6 | O15 | H9 | 180.0° | 89.9° |
| C22 | C25 | C27 | H12 | 120.9° | 120.0° |
| C22 | C25 | C27 | H13 | 120.8° | 119.9° |
| C25 | C22 | N23 | N19 | 178.5° | 179.9° |
| C25 | C22 | N23 | N21 | 179.7° | 179.9° |
| C22 | C25 | C27 | N17 | 162.6° | 180.0° |
| C25 | C22 | N19 | C20 | 179.3° | 180.0° |
| C25 | C22 | N19 | H11 | 0.7° | 0.0° |
| C22 | C25 | H12 | H13 | 117.3° | 120.0° |
| C22 | C25 | C27 | H14 | 76.6° | 60.0° |
| C22 | C25 | C27 | H15 | 41.9° | 60.0° |
| C27 | C25 | C22 | N23 | 173.6° | 54.8° |
| C25 | C27 | N17 | C16 | 124.3° | 180.0° |
| C25 | C27 | N17 | H14 | 120.8° | 120.0° |
| C25 | C27 | N17 | H15 | 120.7° | 120.0° |
| C27 | C25 | C22 | N19 | 8.2° | 125.0° |
| C25 | C27 | N17 | H10 | 55.8° | 0.0° |
| C27 | C25 | H12 | H13 | 117.3° | 120.0° |
| C25 | C27 | H14 | H15 | 117.6° | 120.0° |
| C22 | N23 | N21 | C20 | 0.5° | 0.1° |
| N23 | C22 | N19 | C20 | 2.3° | 0.1° |
| N23 | C22 | N19 | H11 | 177.7° | 179.9° |
| N23 | C22 | C25 | H12 | 52.8° | 65.2° |
| N23 | C22 | C25 | H13 | 65.5° | 174.8° |
| N21 | N23 | C22 | N19 | 1.2° | 0.0° |
| N23 | N21 | C20 | N19 | 2.0° | 0.2° |
| N23 | N21 | C20 | C24 | 179.8° | 180.0° |
| C16 | N17 | C27 | H10 | 180.0° | 180.0° |
| C16 | N17 | C27 | H14 | 3.5° | 60.0° |
| C16 | N17 | C27 | H15 | 115.0° | 60.0° |
| C6 | C1 | C2 | H4 | 178.5° | 179.9° |
| C6 | C1 | O14 | H8 | 0.3° | 90.0° |
| C1 | C6 | O15 | H9 | 1.1° | 90.0° |
| O14 | C1 | C6 | O15 | 4.3° | 0.1° |
| O14 | C1 | C2 | H4 | 1.7° | 0.0° |
| N17 | C27 | C25 | H12 | 41.8° | 60.0° |
| N17 | C27 | C25 | H13 | 76.5° | 60.0° |
| N17 | C27 | H14 | H15 | 117.6° | 120.0° |
| C22 | N19 | C20 | N21 | 2.8° | 0.2° |
| C22 | N19 | C20 | H11 | 180.0° | 180.0° |
| C22 | N19 | C20 | C24 | 179.5° | 180.0° |
| N19 | C22 | C25 | H12 | 129.0° | 115.0° |
| N19 | C22 | C25 | H13 | 112.7° | 5.1° |
| N21 | C20 | N19 | C24 | 177.8° | 179.8° |
| N21 | C20 | C24 | C30 | 146.4° | 0.2° |
| N21 | C20 | C24 | C31 | 32.8° | 179.4° |
| N21 | C20 | N19 | H11 | 177.2° | 179.8° |
| N19 | C20 | C24 | C30 | 31.1° | 180.0° |
| N19 | C20 | C24 | C31 | 149.7° | 0.4° |
| C20 | C24 | C30 | C31 | 179.2° | 179.7° |
| C20 | C24 | C30 | C28 | 178.8° | 180.0° |
| C20 | C24 | C31 | C29 | 179.3° | 180.0° |
| C24 | C20 | N19 | H11 | 0.5° | 0.0° |
| C20 | C24 | C30 | H17 | 1.2° | 0.1° |
| C20 | C24 | C31 | H18 | 0.7° | 0.0° |
| C24 | C30 | C28 | H17 | 180.0° | 179.9° |
| C30 | C24 | C31 | C29 | 0.1° | 0.3° |
| C24 | C30 | C28 | N26 | 2.1° | 0.1° |
| C24 | C30 | C28 | H3 | 177.9° | 179.8° |
| C30 | C24 | C31 | H18 | 179.9° | 179.7° |
| C31 | C24 | C30 | C28 | 0.4° | 0.3° |
| C24 | C31 | C29 | H18 | 180.0° | 180.0° |
| C24 | C31 | C29 | N26 | 1.1° | 0.0° |
| C24 | C31 | C29 | H16 | 178.8° | 179.6° |
| C31 | C24 | C30 | H17 | 179.6° | 179.8° |
| C30 | C28 | N26 | H3 | 180.0° | 179.8° |
| C30 | C28 | N26 | C29 | 3.3° | 0.3° |
| C31 | C29 | N26 | C28 | 2.8° | 0.3° |
| C31 | C29 | N26 | H16 | 180.0° | 179.6° |
| C28 | N26 | C29 | H16 | 177.2° | 179.9° |
| N26 | C28 | C30 | H17 | 177.9° | 180.0° |
| C29 | N26 | C28 | H3 | 176.7° | 179.9° |
| N26 | C29 | C31 | H18 | 178.9° | 180.0° |
| H2 | C8 | C9 | H5 | 2.9° | 0.1° |
| H3 | C28 | C30 | H17 | 2.1° | 0.1° |
| H6 | C11 | C12 | H7 | 3.4° | 0.8° |
| H10 | N17 | C27 | H14 | 176.6° | 120.0° |
| H10 | N17 | C27 | H15 | 65.0° | 119.9° |
| H12 | C25 | C27 | H14 | 162.6° | 60.1° |
| H12 | C25 | C27 | H15 | 79.0° | 180.0° |
| H13 | C25 | C27 | H14 | 44.3° | 179.9° |
| H13 | C25 | C27 | H15 | 162.7° | 60.0° |
| H16 | C29 | C31 | H18 | 1.1° | 0.4° |
