D7E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C26 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N10 | sing | 1.36Å | 1.36Å | Aromatic |
| N10 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | N15 | sing | 1.46Å | 1.48Å | |
| N15 | S16 | sing | 1.66Å | 1.67Å | |
| S16 | O17 | doub | 1.42Å | 1.42Å | |
| S16 | O18 | doub | 1.42Å | 1.42Å | |
| S16 | C19 | sing | 1.76Å | 1.76Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | CL25 | sing | 1.74Å | 1.73Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | F27 | sing | 1.40Å | 1.39Å | |
| C26 | F28 | sing | 1.40Å | 1.39Å | |
| C26 | F29 | sing | 1.40Å | 1.41Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 108.4° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C1 | C2 | H21C | 109.7° | 109.5° |
| C1 | C2 | H22C | 109.7° | 109.5° |
| C2 | N3 | C4 | 125.9° | 126.3° |
| C2 | N3 | C11 | 127.1° | 126.4° |
| N3 | C2 | H21C | 109.8° | 109.5° |
| N3 | C2 | H22C | 109.7° | 109.5° |
| C4 | N3 | C11 | 107.0° | 107.3° |
| N3 | C4 | C5 | 133.3° | 134.2° |
| N3 | C4 | C9 | 106.9° | 106.0° |
| N3 | C11 | N10 | 110.1° | 110.1° |
| N3 | C11 | C12 | 123.6° | 124.9° |
| C5 | C4 | C9 | 119.7° | 119.9° |
| C4 | C5 | C6 | 120.0° | 119.7° |
| C4 | C5 | H5 | 120.0° | 120.2° |
| C4 | C9 | C8 | 119.6° | 119.4° |
| C4 | C9 | N10 | 105.9° | 107.0° |
| C5 | C6 | C7 | 120.5° | 120.4° |
| C5 | C6 | C26 | 118.1° | 119.8° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C7 | C6 | C26 | 121.4° | 119.8° |
| C6 | C7 | C8 | 120.4° | 120.7° |
| C6 | C7 | H7 | 119.8° | 119.7° |
| C6 | C26 | F27 | 109.8° | 109.5° |
| C6 | C26 | F28 | 109.0° | 109.5° |
| C6 | C26 | F29 | 111.1° | 109.4° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C8 | C7 | H7 | 119.8° | 119.6° |
| C7 | C8 | H8 | 120.2° | 120.1° |
| C8 | C9 | N10 | 134.6° | 133.6° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C9 | N10 | C11 | 110.1° | 109.6° |
| N10 | C11 | C12 | 126.3° | 125.0° |
| C11 | C12 | C14 | 108.8° | 109.4° |
| C11 | C12 | N15 | 112.4° | 109.5° |
| C11 | C12 | H12 | 107.4° | 109.5° |
| C14 | C12 | N15 | 112.9° | 109.4° |
| C14 | C12 | H12 | 107.2° | 109.5° |
| C12 | C14 | H141 | 109.5° | 109.4° |
| C12 | C14 | H142 | 109.4° | 109.4° |
| C12 | C14 | H143 | 109.5° | 109.5° |
| C12 | N15 | S16 | 124.4° | 120.0° |
| N15 | C12 | H12 | 107.8° | 109.5° |
| C12 | N15 | H15 | 105.6° | 120.1° |
| N15 | S16 | O17 | 108.1° | 106.4° |
| N15 | S16 | O18 | 106.6° | 106.4° |
| N15 | S16 | C19 | 105.3° | 107.2° |
| S16 | N15 | H15 | 105.6° | 120.0° |
| O17 | S16 | O18 | 122.0° | 123.2° |
| O17 | S16 | C19 | 108.8° | 106.4° |
| O18 | S16 | C19 | 104.9° | 106.4° |
| S16 | C19 | C20 | 122.1° | 120.0° |
| S16 | C19 | C24 | 116.8° | 120.0° |
| C20 | C19 | C24 | 121.1° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C19 | C20 | H20 | 120.2° | 119.9° |
| C19 | C24 | C23 | 119.3° | 120.0° |
| C19 | C24 | H24 | 120.4° | 120.0° |
| C20 | C21 | C22 | 118.9° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.1° |
| C20 | C21 | H21 | 120.5° | 120.0° |
| C21 | C22 | C23 | 121.2° | 120.0° |
| C21 | C22 | CL25 | 121.3° | 120.0° |
| C22 | C21 | H21 | 120.6° | 120.0° |
| C23 | C22 | CL25 | 117.6° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.3° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| F27 | C26 | F28 | 108.9° | 109.5° |
| F27 | C26 | F29 | 110.5° | 109.5° |
| F28 | C26 | F29 | 107.5° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H21C | 119.8° | 120.0° |
| C1 | C2 | N3 | H22C | 119.8° | 120.0° |
| C1 | C2 | N3 | C4 | 94.3° | 90.0° |
| C1 | C2 | N3 | C11 | 84.5° | 90.3° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | H21C | H22C | 120.4° | 120.0° |
| C2 | N3 | C4 | C11 | 179.0° | 179.7° |
| C2 | N3 | C4 | C5 | 2.8° | 0.0° |
| C2 | N3 | C4 | C9 | 178.9° | 180.0° |
| C2 | N3 | C11 | N10 | 178.4° | 179.9° |
| C2 | N3 | C11 | C12 | 2.8° | 0.0° |
| N3 | C2 | C1 | H11C | 180.0° | 60.0° |
| N3 | C2 | C1 | H12C | 60.0° | 180.0° |
| N3 | C2 | C1 | H13C | 60.0° | 60.0° |
| N3 | C2 | H21C | H22C | 120.5° | 120.0° |
| N3 | C4 | C5 | C9 | 178.1° | 180.0° |
| N3 | C4 | C5 | C6 | 177.9° | 180.0° |
| N3 | C4 | C9 | C8 | 179.7° | 180.0° |
| N3 | C4 | C9 | N10 | 0.5° | 0.1° |
| C4 | N3 | C11 | N10 | 0.6° | 0.4° |
| C4 | N3 | C11 | C12 | 178.3° | 179.7° |
| C4 | N3 | C2 | H21C | 25.6° | 30.0° |
| C4 | N3 | C2 | H22C | 145.9° | 149.9° |
| N3 | C4 | C5 | H5 | 2.1° | 0.0° |
| C11 | N3 | C4 | C5 | 178.2° | 179.8° |
| C11 | N3 | C4 | C9 | 0.0° | 0.3° |
| N3 | C11 | N10 | C9 | 0.9° | 0.4° |
| N3 | C11 | N10 | C12 | 178.8° | 179.9° |
| N3 | C11 | C12 | C14 | 124.4° | 105.0° |
| N3 | C11 | C12 | N15 | 109.8° | 135.0° |
| C11 | N3 | C2 | H21C | 155.7° | 149.7° |
| C11 | N3 | C2 | H22C | 35.3° | 29.7° |
| N3 | C11 | C12 | H12 | 8.6° | 15.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C4 | C5 | C6 | C26 | 179.3° | 180.0° |
| C5 | C4 | C9 | C8 | 1.1° | 0.1° |
| C5 | C4 | C9 | N10 | 179.0° | 179.9° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C9 | C8 | C7 | 1.6° | 0.1° |
| C4 | C9 | C8 | N10 | 179.8° | 179.9° |
| C4 | C9 | N10 | C11 | 0.9° | 0.2° |
| C9 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C9 | C8 | H8 | 178.4° | 180.0° |
| C5 | C6 | C7 | C26 | 178.1° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C26 | F27 | 125.0° | 89.9° |
| C5 | C6 | C26 | F28 | 115.9° | 150.0° |
| C5 | C6 | C26 | F29 | 2.4° | 30.1° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C26 | F27 | 53.2° | 90.0° |
| C7 | C6 | C26 | F28 | 65.9° | 30.0° |
| C7 | C6 | C26 | F29 | 175.8° | 150.0° |
| C7 | C6 | C5 | H5 | 178.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.3° | 179.9° |
| C26 | C6 | C7 | C8 | 178.7° | 180.0° |
| C6 | C26 | F27 | F28 | 119.2° | 120.0° |
| C6 | C26 | F27 | F29 | 122.9° | 120.0° |
| C6 | C26 | F28 | F29 | 120.6° | 119.9° |
| C26 | C6 | C5 | H5 | 0.7° | 0.1° |
| C26 | C6 | C7 | H7 | 1.3° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N10 | 178.6° | 179.9° |
| C8 | C9 | N10 | C11 | 179.3° | 179.7° |
| C9 | C8 | C7 | H7 | 179.3° | 180.0° |
| C9 | N10 | C11 | C12 | 177.9° | 179.7° |
| N10 | C9 | C8 | H8 | 1.4° | 0.2° |
| N10 | C11 | C12 | C14 | 57.0° | 74.9° |
| N10 | C11 | C12 | N15 | 68.8° | 45.1° |
| N10 | C11 | C12 | H12 | 172.7° | 165.2° |
| C11 | C12 | C14 | N15 | 125.5° | 119.9° |
| C11 | C12 | C14 | H12 | 115.9° | 120.0° |
| C11 | C12 | N15 | H12 | 118.2° | 120.0° |
| C11 | C12 | N15 | S16 | 52.5° | 145.0° |
| C11 | C12 | C14 | H141 | 180.0° | 180.0° |
| C11 | C12 | C14 | H142 | 60.0° | 60.0° |
| C11 | C12 | C14 | H143 | 60.0° | 60.0° |
| C11 | C12 | N15 | H15 | 174.5° | 34.9° |
| C14 | C12 | N15 | H12 | 118.3° | 120.0° |
| C14 | C12 | N15 | S16 | 176.0° | 95.1° |
| C12 | C14 | H141 | H142 | 120.0° | 119.9° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.1° |
| C14 | C12 | N15 | H15 | 62.0° | 85.0° |
| C12 | N15 | S16 | H15 | 122.0° | 179.9° |
| C12 | N15 | S16 | O17 | 43.8° | 178.5° |
| C12 | N15 | S16 | O18 | 176.6° | 48.5° |
| C12 | N15 | S16 | C19 | 72.3° | 65.1° |
| N15 | C12 | C14 | H141 | 54.5° | 60.1° |
| N15 | C12 | C14 | H142 | 174.5° | 180.0° |
| N15 | C12 | C14 | H143 | 65.5° | 60.0° |
| N15 | S16 | O17 | O18 | 123.9° | 123.0° |
| N15 | S16 | O17 | C19 | 113.8° | 114.1° |
| N15 | S16 | O18 | C19 | 111.3° | 114.1° |
| N15 | S16 | C19 | C20 | 120.1° | 90.0° |
| N15 | S16 | C19 | C24 | 57.7° | 90.3° |
| S16 | N15 | C12 | H12 | 65.7° | 25.0° |
| O17 | S16 | O18 | C19 | 124.0° | 122.9° |
| O17 | S16 | C19 | C20 | 4.5° | 23.5° |
| O17 | S16 | C19 | C24 | 173.4° | 156.2° |
| O17 | S16 | N15 | H15 | 78.2° | 1.6° |
| O18 | S16 | C19 | C20 | 127.6° | 156.5° |
| O18 | S16 | C19 | C24 | 54.5° | 23.3° |
| O18 | S16 | N15 | H15 | 54.6° | 131.4° |
| S16 | C19 | C20 | C24 | 177.8° | 179.7° |
| S16 | C19 | C20 | C21 | 178.2° | 180.0° |
| S16 | C19 | C24 | C23 | 177.8° | 179.7° |
| C19 | S16 | N15 | H15 | 165.7° | 115.0° |
| S16 | C19 | C20 | H20 | 1.8° | 0.0° |
| S16 | C19 | C24 | H24 | 2.2° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C24 | C23 | 0.1° | 0.5° |
| C20 | C19 | C24 | H24 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 179.7° | 179.9° |
| C24 | C19 | C20 | C21 | 0.5° | 0.3° |
| C19 | C24 | C23 | C22 | 0.7° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C19 | C20 | H20 | 179.6° | 179.7° |
| C19 | C24 | C23 | H23 | 179.3° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | CL25 | 179.6° | 180.0° |
| C21 | C22 | C23 | CL25 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.8° | 0.3° |
| C22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.2° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.3° | 179.7° |
| C23 | C22 | C21 | H21 | 179.7° | 180.0° |
| CL25 | C22 | C23 | C24 | 179.1° | 179.8° |
| CL25 | C22 | C21 | H21 | 0.4° | 0.1° |
| CL25 | C22 | C23 | H23 | 0.9° | 0.0° |
| F27 | C26 | F28 | F29 | 119.7° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 60.1° | 180.0° |
| H11C | C1 | C2 | H22C | 60.1° | 60.0° |
| H12C | C1 | C2 | H21C | 59.9° | 60.0° |
| H12C | C1 | C2 | H22C | 179.8° | 60.0° |
| H13C | C1 | C2 | H21C | 179.8° | 60.0° |
| H13C | C1 | C2 | H22C | 59.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.7° | 0.1° |
| H12 | C12 | C14 | H141 | 64.1° | 60.0° |
| H12 | C12 | C14 | H142 | 55.9° | 59.9° |
| H12 | C12 | C14 | H143 | 175.9° | 180.0° |
| H12 | C12 | N15 | H15 | 56.3° | 154.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H24 | C24 | C23 | H23 | 0.7° | 0.0° |
