024
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.78Å | 1.70Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.71Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.41Å | |
| C3 | C4 | sing | 1.37Å | 1.42Å | Aromatic |
| C3 | O20 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | BR19 | sing | 1.89Å | 1.91Å | |
| C5 | C9 | sing | 1.48Å | 1.50Å | Aromatic |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | O8 | sing | 1.35Å | 1.23Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | N27 | sing | 1.40Å | 1.43Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | O25 | sing | 1.34Å | 1.24Å | |
| C22 | O26 | doub | 1.21Å | 1.23Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| N27 | C28 | sing | 1.47Å | 1.41Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C34 | sing | 1.53Å | 1.55Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.56Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 95.8° | 98.3° |
| S1 | C2 | C3 | 109.5° | 102.2° |
| S1 | C2 | C6 | 120.7° | 128.9° |
| S1 | C5 | C4 | 108.9° | 102.3° |
| S1 | C5 | C9 | 120.7° | 128.8° |
| C3 | C2 | C6 | 129.8° | 128.9° |
| C2 | C3 | C4 | 112.5° | 118.4° |
| C2 | C3 | O20 | 126.3° | 120.8° |
| C2 | C6 | O7 | 117.7° | 120.0° |
| C2 | C6 | O8 | 120.9° | 120.0° |
| C4 | C3 | O20 | 121.2° | 120.8° |
| C3 | C4 | C5 | 113.3° | 118.8° |
| C3 | C4 | BR19 | 121.5° | 120.6° |
| C3 | O20 | C21 | 116.4° | 106.8° |
| C5 | C4 | BR19 | 125.1° | 120.6° |
| C4 | C5 | C9 | 130.4° | 128.8° |
| C5 | C9 | C10 | 124.3° | 120.1° |
| C5 | C9 | C14 | 116.8° | 120.1° |
| O7 | C6 | O8 | 121.4° | 120.0° |
| C6 | O8 | HO8 | 109.5° | 106.8° |
| C10 | C9 | C14 | 118.9° | 119.8° |
| C9 | C10 | C11 | 119.3° | 119.8° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C9 | C14 | C13 | 121.8° | 120.0° |
| C9 | C14 | H14 | 119.1° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.1° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | N27 | 120.4° | 120.0° |
| C12 | C11 | N27 | 118.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.2° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | N27 | C28 | 143.9° | 120.0° |
| C11 | N27 | HN27 | 99.3° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.8° |
| C12 | C13 | C14 | 118.8° | 120.2° |
| C12 | C13 | H13 | 120.6° | 119.9° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.1° | 120.0° |
| O20 | C21 | C22 | 107.8° | 109.5° |
| O20 | C21 | H211 | 110.4° | 109.4° |
| O20 | C21 | H212 | 110.0° | 109.5° |
| C22 | C21 | H211 | 110.4° | 109.5° |
| C22 | C21 | H212 | 110.0° | 109.5° |
| C21 | C22 | O25 | 119.0° | 120.0° |
| C21 | C22 | O26 | 118.3° | 120.0° |
| H211 | C21 | H212 | 108.2° | 109.5° |
| O25 | C22 | O26 | 122.6° | 120.0° |
| C22 | O25 | HO25 | 109.5° | 120.1° |
| C28 | N27 | HN27 | 99.3° | 120.0° |
| N27 | C28 | C30 | 112.8° | 109.5° |
| N27 | C28 | C34 | 107.3° | 109.5° |
| N27 | C28 | H28 | 109.6° | 109.5° |
| C30 | C28 | C34 | 111.9° | 109.5° |
| C30 | C28 | H28 | 104.8° | 109.5° |
| C28 | C30 | C31 | 108.3° | 109.5° |
| C28 | C30 | H301 | 110.1° | 109.5° |
| C28 | C30 | H302 | 109.8° | 109.5° |
| C34 | C28 | H28 | 110.5° | 109.5° |
| C28 | C34 | C33 | 110.8° | 109.4° |
| C28 | C34 | H341 | 108.8° | 109.5° |
| C28 | C34 | H342 | 109.1° | 109.5° |
| C31 | C30 | H301 | 110.1° | 109.5° |
| C31 | C30 | H302 | 109.9° | 109.5° |
| C30 | C31 | C32 | 112.4° | 109.5° |
| C30 | C31 | H311 | 107.8° | 109.4° |
| C30 | C31 | H312 | 108.5° | 109.5° |
| H301 | C30 | H302 | 108.6° | 109.4° |
| C32 | C31 | H311 | 107.8° | 109.5° |
| C32 | C31 | H312 | 108.5° | 109.5° |
| C31 | C32 | C33 | 113.1° | 109.5° |
| C31 | C32 | H321 | 107.4° | 109.4° |
| C31 | C32 | H322 | 108.3° | 109.5° |
| H311 | C31 | H312 | 111.8° | 109.5° |
| C33 | C32 | H321 | 107.5° | 109.5° |
| C33 | C32 | H322 | 108.3° | 109.5° |
| C32 | C33 | C34 | 111.3° | 109.5° |
| C32 | C33 | H331 | 108.4° | 109.5° |
| C32 | C33 | H332 | 108.9° | 109.4° |
| H321 | C32 | H322 | 112.4° | 109.5° |
| C34 | C33 | H331 | 108.4° | 109.5° |
| C34 | C33 | H332 | 108.8° | 109.5° |
| C33 | C34 | H341 | 108.7° | 109.5° |
| C33 | C34 | H342 | 109.0° | 109.5° |
| H331 | C33 | H332 | 110.9° | 109.5° |
| H341 | C34 | H342 | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | C6 | 179.5° | 179.6° |
| S1 | C2 | C3 | C4 | 0.3° | 0.4° |
| S1 | C2 | C3 | O20 | 179.6° | 179.9° |
| C2 | S1 | C5 | C4 | 0.3° | 0.2° |
| C2 | S1 | C5 | C9 | 179.1° | 179.9° |
| S1 | C2 | C6 | O7 | 11.9° | 180.0° |
| S1 | C2 | C6 | O8 | 168.1° | 0.0° |
| C5 | S1 | C2 | C3 | 0.0° | 0.3° |
| C5 | S1 | C2 | C6 | 179.5° | 180.0° |
| S1 | C5 | C4 | C3 | 0.6° | 0.0° |
| S1 | C5 | C4 | C9 | 179.4° | 179.9° |
| S1 | C5 | C4 | BR19 | 180.0° | 180.0° |
| S1 | C5 | C9 | C10 | 150.4° | 39.7° |
| S1 | C5 | C9 | C14 | 30.7° | 140.1° |
| C2 | C3 | C4 | O20 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C2 | C3 | C4 | BR19 | 180.0° | 179.7° |
| C3 | C2 | C6 | O7 | 168.7° | 0.4° |
| C3 | C2 | C6 | O8 | 11.3° | 179.5° |
| C2 | C3 | O20 | C21 | 94.2° | 90.3° |
| C6 | C2 | C3 | C4 | 179.8° | 179.9° |
| C6 | C2 | C3 | O20 | 0.1° | 0.2° |
| C2 | C6 | O7 | O8 | 180.0° | 180.0° |
| C2 | C6 | O8 | HO8 | 180.0° | 179.9° |
| C3 | C4 | C5 | BR19 | 179.5° | 180.0° |
| C3 | C4 | C5 | C9 | 178.8° | 179.9° |
| C4 | C3 | O20 | C21 | 86.0° | 90.0° |
| O20 | C3 | C4 | C5 | 179.3° | 180.0° |
| O20 | C3 | C4 | BR19 | 0.2° | 0.0° |
| C3 | O20 | C21 | C22 | 166.2° | 180.0° |
| C3 | O20 | C21 | H211 | 73.1° | 60.0° |
| C3 | O20 | C21 | H212 | 46.2° | 60.0° |
| C4 | C5 | C9 | C10 | 30.4° | 140.3° |
| C4 | C5 | C9 | C14 | 148.6° | 40.0° |
| BR19 | C4 | C5 | C9 | 0.7° | 0.1° |
| C5 | C9 | C10 | C14 | 178.9° | 179.7° |
| C5 | C9 | C10 | C11 | 178.9° | 179.7° |
| C5 | C9 | C10 | H10 | 1.1° | 0.3° |
| C5 | C9 | C14 | C13 | 179.2° | 180.0° |
| C5 | C9 | C14 | H14 | 0.8° | 0.0° |
| O7 | C6 | O8 | HO8 | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.3° |
| C9 | C10 | C11 | C12 | 0.2° | 0.6° |
| C9 | C10 | C11 | N27 | 178.9° | 179.7° |
| C10 | C9 | C14 | C13 | 0.2° | 0.2° |
| C10 | C9 | C14 | H14 | 179.8° | 179.8° |
| C14 | C9 | C10 | C11 | 0.1° | 0.6° |
| C14 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C14 | C13 | C12 | 0.3° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | H13 | 179.7° | 180.0° |
| C10 | C11 | C12 | N27 | 179.1° | 179.6° |
| C10 | C11 | C12 | C13 | 0.0° | 0.4° |
| C10 | C11 | C12 | H12 | 180.0° | 179.6° |
| C10 | C11 | N27 | C28 | 133.6° | 179.6° |
| C10 | C11 | N27 | HN27 | 106.4° | 0.4° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | N27 | 1.1° | 0.4° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| C12 | C11 | N27 | C28 | 45.5° | 0.0° |
| C12 | C11 | N27 | HN27 | 74.6° | 180.0° |
| N27 | C11 | C12 | C13 | 179.1° | 180.0° |
| N27 | C11 | C12 | H12 | 1.0° | 0.0° |
| C11 | N27 | C28 | HN27 | 120.0° | 180.0° |
| C11 | N27 | C28 | C30 | 170.5° | 155.0° |
| C11 | N27 | C28 | C34 | 46.8° | 85.0° |
| C11 | N27 | C28 | H28 | 73.2° | 35.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.7° | 179.9° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| O20 | C21 | C22 | H211 | 120.7° | 119.9° |
| O20 | C21 | C22 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H212 | 120.5° | 120.0° |
| O20 | C21 | C22 | O25 | 8.1° | 180.0° |
| O20 | C21 | C22 | O26 | 171.7° | 0.0° |
| C22 | C21 | H211 | H212 | 120.5° | 120.0° |
| C21 | C22 | O25 | O26 | 179.8° | 180.0° |
| C21 | C22 | O25 | HO25 | 179.8° | 180.0° |
| H211 | C21 | C22 | O25 | 112.5° | 60.0° |
| H211 | C21 | C22 | O26 | 67.7° | 120.0° |
| H212 | C21 | C22 | O25 | 128.1° | 60.0° |
| H212 | C21 | C22 | O26 | 51.7° | 120.0° |
| O26 | C22 | O25 | HO25 | 0.0° | 0.0° |
| N27 | C28 | C30 | C34 | 121.1° | 120.0° |
| N27 | C28 | C30 | H28 | 119.1° | 120.0° |
| N27 | C28 | C34 | H28 | 119.4° | 120.0° |
| N27 | C28 | C30 | C31 | 179.0° | 180.0° |
| N27 | C28 | C30 | H301 | 60.6° | 60.0° |
| N27 | C28 | C30 | H302 | 59.0° | 60.0° |
| N27 | C28 | C34 | C33 | 176.1° | 180.0° |
| N27 | C28 | C34 | H341 | 56.6° | 60.0° |
| N27 | C28 | C34 | H342 | 63.9° | 60.0° |
| HN27 | N27 | C28 | C30 | 69.5° | 25.0° |
| HN27 | N27 | C28 | C34 | 166.8° | 95.0° |
| HN27 | N27 | C28 | H28 | 46.8° | 145.0° |
| C30 | C28 | C34 | H28 | 116.3° | 120.0° |
| C28 | C30 | C31 | H301 | 120.4° | 120.0° |
| C28 | C30 | C31 | H302 | 120.0° | 120.0° |
| C28 | C30 | H301 | H302 | 120.3° | 120.0° |
| C28 | C30 | C31 | C32 | 55.6° | 60.0° |
| C28 | C30 | C31 | H311 | 174.3° | 60.0° |
| C28 | C30 | C31 | H312 | 64.4° | 180.0° |
| C30 | C28 | C34 | C33 | 59.7° | 60.0° |
| C30 | C28 | C34 | H341 | 179.2° | 60.0° |
| C30 | C28 | C34 | H342 | 60.3° | 180.0° |
| C34 | C28 | C30 | C31 | 59.9° | 60.0° |
| C34 | C28 | C30 | H301 | 60.6° | 180.0° |
| C34 | C28 | C30 | H302 | 179.9° | 60.0° |
| C28 | C34 | C33 | C32 | 52.9° | 60.0° |
| C28 | C34 | C33 | H341 | 119.5° | 120.0° |
| C28 | C34 | C33 | H342 | 120.0° | 120.0° |
| C28 | C34 | C33 | H331 | 172.1° | 60.0° |
| C28 | C34 | C33 | H332 | 67.1° | 179.9° |
| C28 | C34 | H341 | H342 | 119.7° | 120.0° |
| H28 | C28 | C30 | C31 | 59.8° | 60.0° |
| H28 | C28 | C30 | H301 | 179.7° | 60.0° |
| H28 | C28 | C30 | H302 | 60.2° | 180.0° |
| H28 | C28 | C34 | C33 | 56.6° | 60.0° |
| H28 | C28 | C34 | H341 | 62.8° | 180.0° |
| H28 | C28 | C34 | H342 | 176.6° | 60.0° |
| C31 | C30 | H301 | H302 | 120.3° | 120.0° |
| C30 | C31 | C32 | H311 | 118.7° | 120.0° |
| C30 | C31 | C32 | H312 | 120.0° | 120.0° |
| C30 | C31 | H311 | H312 | 119.2° | 120.0° |
| C30 | C31 | C32 | C33 | 51.9° | 60.0° |
| C30 | C31 | C32 | H321 | 66.5° | 180.0° |
| C30 | C31 | C32 | H322 | 171.9° | 60.0° |
| H301 | C30 | C31 | C32 | 64.8° | 180.0° |
| H301 | C30 | C31 | H311 | 53.9° | 60.0° |
| H301 | C30 | C31 | H312 | 175.1° | 60.0° |
| H302 | C30 | C31 | C32 | 175.6° | 60.0° |
| H302 | C30 | C31 | H311 | 65.7° | 180.0° |
| H302 | C30 | C31 | H312 | 55.6° | 60.0° |
| C32 | C31 | H311 | H312 | 119.2° | 120.0° |
| C31 | C32 | C33 | H321 | 118.4° | 120.0° |
| C31 | C32 | C33 | H322 | 120.0° | 120.0° |
| C31 | C32 | H321 | H322 | 119.0° | 120.0° |
| C31 | C32 | C33 | C34 | 49.8° | 60.1° |
| C31 | C32 | C33 | H331 | 169.0° | 60.0° |
| C31 | C32 | C33 | H332 | 70.2° | 180.0° |
| H311 | C31 | C32 | C33 | 170.6° | 59.9° |
| H311 | C31 | C32 | H321 | 52.2° | 60.0° |
| H311 | C31 | C32 | H322 | 69.4° | 180.0° |
| H312 | C31 | C32 | C33 | 68.1° | 180.0° |
| H312 | C31 | C32 | H321 | 173.5° | 60.0° |
| H312 | C31 | C32 | H322 | 51.9° | 60.0° |
| C33 | C32 | H321 | H322 | 119.0° | 120.1° |
| C32 | C33 | C34 | H331 | 119.2° | 120.1° |
| C32 | C33 | C34 | H332 | 120.0° | 119.9° |
| C32 | C33 | H331 | H332 | 119.5° | 120.0° |
| C32 | C33 | C34 | H341 | 172.4° | 59.9° |
| C32 | C33 | C34 | H342 | 67.1° | 180.0° |
| H321 | C32 | C33 | C34 | 68.6° | 180.0° |
| H321 | C32 | C33 | H331 | 50.6° | 60.0° |
| H321 | C32 | C33 | H332 | 171.4° | 60.1° |
| H322 | C32 | C33 | C34 | 169.8° | 60.0° |
| H322 | C32 | C33 | H331 | 71.0° | 180.0° |
| H322 | C32 | C33 | H332 | 49.8° | 60.0° |
| C34 | C33 | H331 | H332 | 119.5° | 120.0° |
| C33 | C34 | H341 | H342 | 119.6° | 120.0° |
| H331 | C33 | C34 | H341 | 68.4° | 180.0° |
| H331 | C33 | C34 | H342 | 52.1° | 60.0° |
| H332 | C33 | C34 | H341 | 52.4° | 60.0° |
| H332 | C33 | C34 | H342 | 172.9° | 60.1° |
