XZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N05 | sing | 1.46Å | 1.48Å | |
| N05 | C06 | sing | 1.36Å | 1.35Å | |
| N05 | C29 | sing | 1.34Å | 1.39Å | |
| C06 | C08 | doub | 1.36Å | 1.37Å | |
| C08 | C09 | sing | 1.48Å | 1.50Å | |
| C08 | C23 | sing | 1.47Å | 1.42Å | |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | F20 | sing | 1.40Å | 1.34Å | |
| C19 | F21 | sing | 1.40Å | 1.30Å | |
| C19 | F22 | sing | 1.40Å | 1.35Å | |
| C23 | S24 | sing | 1.76Å | 1.74Å | Aromatic |
| C23 | C28 | doub | 1.40Å | 1.42Å | Aromatic |
| S24 | C25 | sing | 1.76Å | 1.73Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.38Å | Aromatic |
| C25 | C31 | sing | 1.47Å | 1.49Å | |
| C26 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.47Å | 1.45Å | |
| C29 | O30 | doub | 1.22Å | 1.22Å | |
| C31 | N32 | sing | 1.38Å | 1.24Å | |
| C31 | N34 | doub | 1.31Å | 1.29Å | |
| N34 | C36 | sing | 1.47Å | 1.46Å | |
| C36 | C38 | sing | 1.53Å | 1.51Å | |
| C36 | C50 | sing | 1.53Å | 1.51Å | |
| C38 | C41 | sing | 1.53Å | 1.52Å | |
| C41 | S44 | sing | 1.82Å | 1.77Å | |
| S44 | O45 | doub | 1.42Å | 1.43Å | |
| S44 | O46 | doub | 1.42Å | 1.43Å | |
| S44 | C47 | sing | 1.82Å | 1.76Å | |
| C47 | C50 | sing | 1.53Å | 1.52Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| N32 | H322 | sing | 0.97Å | 1.00Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N05 | C06 | 119.9° | 118.9° |
| C01 | N05 | C29 | 117.4° | 118.9° |
| N05 | C01 | H011 | 109.5° | 109.5° |
| N05 | C01 | H012 | 109.5° | 109.5° |
| N05 | C01 | H013 | 109.5° | 109.5° |
| C06 | N05 | C29 | 122.7° | 122.2° |
| N05 | C06 | C08 | 123.3° | 121.5° |
| N05 | C06 | H06 | 118.3° | 119.2° |
| N05 | C29 | C28 | 117.3° | 120.3° |
| N05 | C29 | O30 | 120.4° | 119.8° |
| C06 | C08 | C09 | 119.5° | 120.1° |
| C06 | C08 | C23 | 116.8° | 119.7° |
| C08 | C06 | H06 | 118.4° | 119.3° |
| C09 | C08 | C23 | 123.7° | 120.2° |
| C08 | C09 | C10 | 120.3° | 120.1° |
| C08 | C09 | C17 | 120.8° | 120.1° |
| C08 | C23 | S24 | 126.4° | 131.5° |
| C08 | C23 | C28 | 122.2° | 118.8° |
| C10 | C09 | C17 | 118.9° | 119.8° |
| C09 | C10 | C12 | 120.4° | 119.9° |
| C09 | C10 | H10 | 119.8° | 120.1° |
| C09 | C17 | C16 | 120.8° | 119.9° |
| C09 | C17 | H17 | 119.6° | 120.0° |
| C10 | C12 | C14 | 120.0° | 120.1° |
| C12 | C10 | H10 | 119.8° | 120.1° |
| C10 | C12 | H12 | 120.0° | 120.0° |
| C12 | C14 | C16 | 120.4° | 120.3° |
| C14 | C12 | H12 | 120.0° | 119.9° |
| C12 | C14 | H14 | 119.8° | 119.9° |
| C14 | C16 | C17 | 119.5° | 120.1° |
| C14 | C16 | C19 | 120.7° | 120.0° |
| C16 | C14 | H14 | 119.8° | 119.8° |
| C17 | C16 | C19 | 119.8° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.1° |
| C16 | C19 | F20 | 113.9° | 109.5° |
| C16 | C19 | F21 | 111.5° | 109.5° |
| C16 | C19 | F22 | 111.0° | 109.5° |
| F20 | C19 | F21 | 103.4° | 109.5° |
| F20 | C19 | F22 | 110.1° | 109.5° |
| F21 | C19 | F22 | 106.4° | 109.4° |
| S24 | C23 | C28 | 111.2° | 109.6° |
| C23 | S24 | C25 | 92.0° | 91.5° |
| C23 | C28 | C26 | 111.0° | 112.7° |
| C23 | C28 | C29 | 117.7° | 117.5° |
| S24 | C25 | C26 | 111.3° | 110.5° |
| S24 | C25 | C31 | 123.9° | 124.8° |
| C26 | C25 | C31 | 124.8° | 124.7° |
| C25 | C26 | C28 | 114.5° | 115.6° |
| C25 | C26 | H26 | 122.7° | 122.2° |
| C25 | C31 | N32 | 124.0° | 120.0° |
| C25 | C31 | N34 | 111.6° | 120.0° |
| C26 | C28 | C29 | 131.3° | 129.8° |
| C28 | C26 | H26 | 122.8° | 122.2° |
| C28 | C29 | O30 | 122.3° | 119.9° |
| N32 | C31 | N34 | 124.1° | 120.0° |
| C31 | N32 | H321 | 120.0° | 120.0° |
| C31 | N32 | H322 | 120.0° | 120.1° |
| C31 | N34 | C36 | 130.1° | 120.0° |
| N34 | C36 | C38 | 108.5° | 109.3° |
| N34 | C36 | C50 | 110.0° | 109.2° |
| N34 | C36 | H36 | 109.4° | 109.2° |
| C38 | C36 | C50 | 111.5° | 110.7° |
| C36 | C38 | C41 | 112.4° | 110.0° |
| C38 | C36 | H36 | 108.7° | 109.3° |
| C36 | C38 | H381 | 108.7° | 109.3° |
| C36 | C38 | H382 | 108.7° | 109.4° |
| C36 | C50 | C47 | 111.1° | 110.0° |
| C50 | C36 | H36 | 108.7° | 109.2° |
| C36 | C50 | H501 | 109.0° | 109.4° |
| C36 | C50 | H502 | 109.1° | 109.4° |
| C38 | C41 | S44 | 108.9° | 109.0° |
| C41 | C38 | H381 | 108.7° | 109.4° |
| C41 | C38 | H382 | 108.7° | 109.4° |
| C38 | C41 | H411 | 109.6° | 109.5° |
| C38 | C41 | H412 | 109.6° | 109.5° |
| C41 | S44 | O45 | 109.1° | 108.7° |
| C41 | S44 | O46 | 109.1° | 108.7° |
| C41 | S44 | C47 | 101.4° | 101.3° |
| S44 | C41 | H411 | 109.6° | 109.6° |
| S44 | C41 | H412 | 109.6° | 109.6° |
| O45 | S44 | O46 | 117.7° | 119.3° |
| O45 | S44 | C47 | 109.1° | 108.7° |
| O46 | S44 | C47 | 109.1° | 108.7° |
| S44 | C47 | C50 | 109.7° | 109.0° |
| S44 | C47 | H471 | 109.4° | 109.5° |
| S44 | C47 | H472 | 109.4° | 109.5° |
| C47 | C50 | H501 | 109.1° | 109.4° |
| C47 | C50 | H502 | 109.0° | 109.4° |
| C50 | C47 | H471 | 109.4° | 109.6° |
| C50 | C47 | H472 | 109.4° | 109.6° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H321 | N32 | H322 | 120.0° | 119.9° |
| H381 | C38 | H382 | 109.5° | 109.3° |
| H501 | C50 | H502 | 109.5° | 109.2° |
| H411 | C41 | H412 | 109.5° | 109.6° |
| H471 | C47 | H472 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N05 | C06 | C29 | 179.5° | 179.8° |
| C01 | N05 | C06 | C08 | 179.5° | 180.0° |
| C01 | N05 | C29 | C28 | 179.3° | 179.7° |
| C01 | N05 | C29 | O30 | 1.3° | 0.0° |
| N05 | C01 | H011 | H012 | 120.0° | 120.0° |
| N05 | C01 | H011 | H013 | 120.0° | 120.0° |
| N05 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | N05 | C06 | H06 | 0.5° | 0.0° |
| N05 | C06 | C08 | H06 | 180.0° | 180.0° |
| N05 | C06 | C08 | C09 | 178.8° | 180.0° |
| N05 | C06 | C08 | C23 | 1.6° | 0.0° |
| C06 | N05 | C29 | C28 | 0.3° | 0.5° |
| C06 | N05 | C29 | O30 | 178.3° | 179.7° |
| C06 | N05 | C01 | H011 | 180.0° | 90.0° |
| C06 | N05 | C01 | H012 | 60.0° | 150.0° |
| C06 | N05 | C01 | H013 | 60.0° | 30.0° |
| C29 | N05 | C06 | C08 | 0.1° | 0.3° |
| N05 | C29 | C28 | C23 | 1.1° | 0.5° |
| N05 | C29 | C28 | C26 | 178.6° | 179.8° |
| N05 | C29 | C28 | O30 | 177.9° | 179.8° |
| C29 | N05 | C01 | H011 | 0.4° | 90.3° |
| C29 | N05 | C01 | H012 | 119.6° | 29.7° |
| C29 | N05 | C01 | H013 | 120.4° | 149.8° |
| C29 | N05 | C06 | H06 | 179.9° | 179.8° |
| C06 | C08 | C09 | C23 | 179.6° | 180.0° |
| C06 | C08 | C09 | C10 | 40.1° | 115.0° |
| C06 | C08 | C09 | C17 | 137.0° | 65.3° |
| C06 | C08 | C23 | S24 | 178.8° | 180.0° |
| C06 | C08 | C23 | C28 | 3.0° | 0.0° |
| C08 | C09 | C10 | C17 | 177.2° | 179.7° |
| C08 | C09 | C10 | C12 | 179.7° | 180.0° |
| C08 | C09 | C17 | C16 | 178.0° | 179.7° |
| C09 | C08 | C23 | S24 | 1.6° | 0.1° |
| C09 | C08 | C23 | C28 | 177.3° | 180.0° |
| C09 | C08 | C06 | H06 | 1.2° | 0.0° |
| C08 | C09 | C10 | H10 | 0.3° | 0.1° |
| C08 | C09 | C17 | H17 | 2.0° | 0.0° |
| C23 | C08 | C09 | C10 | 140.3° | 64.9° |
| C23 | C08 | C09 | C17 | 42.6° | 114.7° |
| C08 | C23 | S24 | C28 | 176.1° | 179.9° |
| C08 | C23 | S24 | C25 | 179.2° | 180.0° |
| C08 | C23 | C28 | C26 | 179.2° | 180.0° |
| C08 | C23 | C28 | C29 | 2.8° | 0.3° |
| C23 | C08 | C06 | H06 | 178.4° | 180.0° |
| C09 | C10 | C12 | H10 | 180.0° | 179.9° |
| C09 | C10 | C12 | C14 | 2.6° | 0.0° |
| C10 | C09 | C17 | C16 | 0.8° | 0.6° |
| C10 | C09 | C17 | H17 | 179.2° | 179.7° |
| C09 | C10 | C12 | H12 | 177.4° | 179.9° |
| C17 | C09 | C10 | C12 | 2.5° | 0.3° |
| C09 | C17 | C16 | C14 | 0.8° | 0.6° |
| C09 | C17 | C16 | H17 | 180.0° | 179.7° |
| C09 | C17 | C16 | C19 | 179.5° | 179.7° |
| C17 | C09 | C10 | H10 | 177.5° | 179.8° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | C16 | 1.0° | 0.0° |
| C10 | C12 | C14 | H14 | 179.0° | 180.0° |
| C12 | C14 | C16 | H14 | 180.0° | 179.9° |
| C12 | C14 | C16 | C17 | 0.7° | 0.4° |
| C12 | C14 | C16 | C19 | 179.4° | 180.0° |
| C14 | C12 | C10 | H10 | 177.4° | 179.9° |
| C14 | C16 | C17 | C19 | 178.7° | 179.7° |
| C14 | C16 | C19 | F20 | 128.1° | 0.0° |
| C14 | C16 | C19 | F21 | 115.3° | 120.0° |
| C14 | C16 | C19 | F22 | 3.2° | 120.0° |
| C14 | C16 | C17 | H17 | 179.2° | 179.6° |
| C16 | C14 | C12 | H12 | 179.0° | 179.9° |
| C17 | C16 | C19 | F20 | 50.6° | 179.7° |
| C17 | C16 | C19 | F21 | 66.0° | 59.7° |
| C17 | C16 | C19 | F22 | 175.5° | 60.3° |
| C17 | C16 | C14 | H14 | 179.3° | 179.7° |
| C16 | C19 | F20 | F21 | 121.2° | 120.0° |
| C16 | C19 | F20 | F22 | 125.4° | 120.0° |
| C16 | C19 | F21 | F22 | 121.2° | 120.0° |
| C19 | C16 | C17 | H17 | 0.5° | 0.0° |
| C19 | C16 | C14 | H14 | 0.6° | 0.1° |
| F20 | C19 | F21 | F22 | 116.0° | 120.0° |
| C23 | S24 | C25 | C26 | 2.4° | 0.0° |
| C23 | S24 | C25 | C31 | 176.6° | 180.0° |
| S24 | C23 | C28 | C26 | 2.9° | 0.0° |
| S24 | C23 | C28 | C29 | 179.1° | 179.8° |
| C28 | C23 | S24 | C25 | 3.1° | 0.0° |
| C23 | C28 | C26 | C25 | 1.1° | 0.0° |
| C23 | C28 | C26 | C29 | 177.6° | 179.7° |
| C23 | C28 | C29 | O30 | 176.8° | 179.7° |
| C23 | C28 | C26 | H26 | 178.9° | 180.0° |
| S24 | C25 | C26 | C31 | 179.1° | 179.9° |
| S24 | C25 | C26 | C28 | 1.2° | 0.0° |
| S24 | C25 | C31 | N32 | 30.6° | 180.0° |
| S24 | C25 | C31 | N34 | 143.0° | 0.1° |
| S24 | C25 | C26 | H26 | 178.8° | 179.9° |
| C25 | C26 | C28 | H26 | 180.0° | 179.9° |
| C25 | C26 | C28 | C29 | 178.7° | 179.7° |
| C26 | C25 | C31 | N32 | 150.4° | 0.0° |
| C26 | C25 | C31 | N34 | 36.0° | 180.0° |
| C31 | C25 | C26 | C28 | 177.9° | 179.9° |
| C25 | C31 | N32 | N34 | 172.8° | 180.0° |
| C25 | C31 | N34 | C36 | 176.7° | 173.7° |
| C31 | C25 | C26 | H26 | 2.1° | 0.0° |
| C25 | C31 | N32 | H321 | 172.8° | 4.5° |
| C25 | C31 | N32 | H322 | 7.2° | 175.4° |
| C26 | C28 | C29 | O30 | 0.6° | 0.0° |
| C29 | C28 | C26 | H26 | 1.3° | 0.3° |
| N32 | C31 | N34 | C36 | 3.1° | 6.3° |
| C31 | N32 | H321 | H322 | 179.9° | 179.9° |
| C31 | N34 | C36 | C38 | 124.7° | 126.6° |
| C31 | N34 | C36 | C50 | 113.1° | 112.2° |
| N34 | C31 | N32 | H321 | 0.0° | 175.4° |
| N34 | C31 | N32 | H322 | 180.0° | 4.6° |
| C31 | N34 | C36 | H36 | 6.3° | 7.1° |
| N34 | C36 | C38 | C50 | 121.4° | 120.3° |
| N34 | C36 | C38 | H36 | 118.9° | 119.5° |
| N34 | C36 | C50 | H36 | 119.8° | 119.4° |
| N34 | C36 | C38 | C41 | 174.3° | 169.7° |
| N34 | C36 | C50 | C47 | 175.8° | 169.7° |
| N34 | C36 | C38 | H381 | 53.9° | 49.6° |
| N34 | C36 | C38 | H382 | 65.2° | 70.1° |
| N34 | C36 | C50 | H501 | 64.0° | 70.2° |
| N34 | C36 | C50 | H502 | 55.6° | 49.5° |
| C38 | C36 | C50 | H36 | 119.8° | 120.3° |
| C36 | C38 | C41 | H381 | 120.4° | 120.1° |
| C36 | C38 | C41 | H382 | 120.4° | 120.2° |
| C36 | C38 | C41 | S44 | 62.1° | 63.6° |
| C38 | C36 | C50 | C47 | 63.7° | 70.0° |
| C36 | C38 | H381 | H382 | 118.7° | 119.7° |
| C38 | C36 | C50 | H501 | 56.5° | 50.2° |
| C38 | C36 | C50 | H502 | 176.1° | 169.8° |
| C36 | C38 | C41 | H411 | 57.8° | 56.3° |
| C36 | C38 | C41 | H412 | 177.9° | 176.5° |
| C50 | C36 | C38 | C41 | 64.3° | 70.0° |
| C36 | C50 | C47 | S44 | 62.4° | 63.6° |
| C36 | C50 | C47 | H501 | 120.2° | 120.2° |
| C36 | C50 | C47 | H502 | 120.2° | 120.2° |
| C50 | C36 | C38 | H381 | 175.3° | 169.9° |
| C50 | C36 | C38 | H382 | 56.1° | 50.2° |
| C36 | C50 | H501 | H502 | 119.3° | 119.7° |
| C36 | C50 | C47 | H471 | 57.6° | 56.2° |
| C36 | C50 | C47 | H472 | 177.5° | 176.5° |
| C38 | C41 | S44 | H411 | 119.9° | 119.9° |
| C38 | C41 | S44 | H412 | 119.9° | 119.9° |
| C38 | C41 | S44 | O45 | 170.8° | 168.7° |
| C38 | C41 | S44 | O46 | 59.3° | 60.1° |
| C38 | C41 | S44 | C47 | 55.7° | 54.3° |
| C41 | C38 | C36 | H36 | 55.5° | 50.3° |
| C41 | C38 | H381 | H382 | 118.6° | 119.8° |
| C38 | C41 | H411 | H412 | 120.2° | 120.2° |
| C41 | S44 | O45 | O46 | 125.0° | 125.2° |
| C41 | S44 | O45 | C47 | 110.0° | 109.5° |
| C41 | S44 | O46 | C47 | 110.0° | 109.4° |
| C41 | S44 | C47 | C50 | 56.5° | 54.2° |
| S44 | C41 | C38 | H381 | 177.4° | 176.2° |
| S44 | C41 | C38 | H382 | 58.3° | 56.5° |
| S44 | C41 | H411 | H412 | 120.3° | 120.3° |
| C41 | S44 | C47 | H471 | 63.6° | 65.6° |
| C41 | S44 | C47 | H472 | 176.5° | 174.1° |
| O45 | S44 | O46 | C47 | 125.0° | 125.3° |
| O45 | S44 | C47 | C50 | 171.6° | 168.6° |
| O45 | S44 | C41 | H411 | 50.9° | 48.8° |
| O45 | S44 | C41 | H412 | 69.3° | 71.5° |
| O45 | S44 | C47 | H471 | 51.5° | 48.8° |
| O45 | S44 | C47 | H472 | 68.4° | 71.5° |
| O46 | S44 | C47 | C50 | 58.6° | 60.1° |
| O46 | S44 | C41 | H411 | 179.2° | 180.0° |
| O46 | S44 | C41 | H412 | 60.6° | 59.8° |
| O46 | S44 | C47 | H471 | 178.6° | 179.9° |
| O46 | S44 | C47 | H472 | 61.5° | 59.8° |
| S44 | C47 | C50 | H471 | 120.0° | 119.8° |
| S44 | C47 | C50 | H472 | 120.1° | 119.9° |
| S44 | C47 | C50 | H501 | 57.8° | 56.6° |
| S44 | C47 | C50 | H502 | 177.3° | 176.2° |
| C47 | S44 | C41 | H411 | 64.2° | 65.6° |
| C47 | S44 | C41 | H412 | 175.6° | 174.1° |
| S44 | C47 | H471 | H472 | 119.9° | 120.2° |
| C47 | C50 | C36 | H36 | 56.0° | 50.3° |
| C47 | C50 | H501 | H502 | 119.3° | 119.8° |
| C50 | C47 | H471 | H472 | 119.9° | 120.3° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H10 | C10 | C12 | H12 | 2.6° | 0.0° |
| H12 | C12 | C14 | H14 | 1.0° | 0.0° |
| H36 | C36 | C38 | H381 | 64.9° | 69.9° |
| H36 | C36 | C38 | H382 | 175.9° | 170.4° |
| H36 | C36 | C50 | H501 | 176.3° | 170.5° |
| H36 | C36 | C50 | H502 | 64.2° | 69.9° |
| H381 | C38 | C41 | H411 | 62.6° | 63.9° |
| H381 | C38 | C41 | H412 | 57.5° | 56.3° |
| H382 | C38 | C41 | H411 | 178.2° | 176.4° |
| H382 | C38 | C41 | H412 | 61.6° | 63.4° |
| H501 | C50 | C47 | H471 | 177.8° | 176.4° |
| H501 | C50 | C47 | H472 | 62.3° | 63.3° |
| H502 | C50 | C47 | H471 | 62.6° | 64.0° |
| H502 | C50 | C47 | H472 | 57.3° | 56.3° |
