0U9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| O17 | C16 | sing | 1.43Å | 1.43Å | |
| O22 | S20 | doub | 1.42Å | 1.70Å | |
| C19 | C16 | sing | 1.53Å | 1.54Å | |
| C19 | S20 | sing | 1.81Å | 1.77Å | |
| C16 | C14 | sing | 1.51Å | 1.52Å | |
| O21 | S20 | doub | 1.42Å | 1.70Å | |
| S20 | C23 | sing | 1.76Å | 1.72Å | |
| C14 | O15 | doub | 1.21Å | 1.34Å | |
| C14 | N13 | sing | 1.35Å | 1.28Å | |
| N13 | C12 | sing | 1.39Å | 1.34Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| F3 | C2 | sing | 1.40Å | 1.37Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.34Å | |
| C5 | C2 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | F1 | sing | 1.40Å | 1.35Å | |
| C2 | F4 | sing | 1.40Å | 1.36Å | |
| C10 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | N9 | trip | 1.14Å | 1.16Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| N13 | H4 | sing | 0.97Å | 1.00Å | |
| O17 | H5 | sing | 0.97Å | 0.95Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C16 | O17 | 110.7° | 109.5° |
| C18 | C16 | C19 | 83.2° | 109.5° |
| C18 | C16 | C14 | 115.3° | 109.5° |
| C16 | C18 | H6 | 109.5° | 109.4° |
| C16 | C18 | H7 | 109.4° | 109.5° |
| C16 | C18 | H8 | 109.5° | 109.5° |
| O17 | C16 | C19 | 90.4° | 109.5° |
| O17 | C16 | C14 | 130.7° | 109.5° |
| C16 | O17 | H5 | 109.5° | 114.1° |
| O22 | S20 | C19 | 104.4° | 110.6° |
| O22 | S20 | O21 | 114.2° | 121.0° |
| O22 | S20 | C23 | 122.6° | 104.3° |
| C16 | C19 | S20 | 145.8° | 109.5° |
| C19 | C16 | C14 | 111.1° | 109.5° |
| C16 | C19 | H9 | 99.8° | 109.5° |
| C16 | C19 | H10 | 99.8° | 109.5° |
| C19 | S20 | O21 | 103.6° | 110.5° |
| C19 | S20 | C23 | 105.3° | 104.5° |
| S20 | C19 | H9 | 99.8° | 109.5° |
| S20 | C19 | H10 | 99.8° | 109.4° |
| C16 | C14 | O15 | 121.9° | 120.0° |
| C16 | C14 | N13 | 120.2° | 120.0° |
| O21 | S20 | C23 | 104.9° | 104.3° |
| S20 | C23 | C24 | 118.9° | 120.0° |
| S20 | C23 | C25 | 120.3° | 120.0° |
| O15 | C14 | N13 | 117.9° | 120.0° |
| C14 | N13 | C12 | 132.3° | 120.0° |
| C14 | N13 | H4 | 113.8° | 120.0° |
| N13 | C12 | C6 | 115.7° | 119.9° |
| N13 | C12 | C11 | 128.1° | 120.0° |
| C12 | N13 | H4 | 113.9° | 120.1° |
| C24 | C23 | C25 | 120.8° | 120.0° |
| C23 | C24 | C29 | 121.4° | 120.0° |
| C23 | C24 | H11 | 119.3° | 120.0° |
| C23 | C25 | C26 | 119.0° | 120.1° |
| C23 | C25 | H12 | 120.5° | 119.9° |
| C24 | C29 | C27 | 116.0° | 120.0° |
| C29 | C24 | H11 | 119.3° | 120.0° |
| C24 | C29 | H14 | 122.0° | 120.0° |
| C25 | C26 | C27 | 118.3° | 120.0° |
| C26 | C25 | H12 | 120.5° | 120.0° |
| C25 | C26 | H13 | 120.9° | 120.0° |
| C6 | C12 | C11 | 116.1° | 120.1° |
| C12 | C6 | C5 | 122.2° | 120.1° |
| C12 | C6 | H1 | 118.9° | 119.9° |
| C12 | C11 | C10 | 123.8° | 120.1° |
| C12 | C11 | H3 | 118.1° | 119.9° |
| C6 | C5 | C2 | 115.2° | 120.1° |
| C6 | C5 | C7 | 119.5° | 119.9° |
| C5 | C6 | H1 | 118.9° | 120.0° |
| C29 | C27 | C26 | 124.5° | 119.9° |
| C29 | C27 | F28 | 116.8° | 120.1° |
| C27 | C29 | H14 | 122.0° | 120.0° |
| F3 | C2 | C5 | 119.4° | 109.5° |
| F3 | C2 | F1 | 109.1° | 109.5° |
| F3 | C2 | F4 | 103.2° | 109.5° |
| C11 | C10 | C7 | 118.6° | 119.9° |
| C11 | C10 | H2 | 120.7° | 120.1° |
| C10 | C11 | H3 | 118.1° | 120.0° |
| C26 | C27 | F28 | 118.7° | 120.0° |
| C27 | C26 | H13 | 120.9° | 120.0° |
| C2 | C5 | C7 | 125.3° | 120.1° |
| C5 | C2 | F1 | 101.1° | 109.5° |
| C5 | C2 | F4 | 115.1° | 109.4° |
| C5 | C7 | C10 | 119.7° | 119.8° |
| C5 | C7 | C8 | 119.0° | 120.1° |
| F1 | C2 | F4 | 108.7° | 109.5° |
| C10 | C7 | C8 | 121.4° | 120.1° |
| C7 | C10 | H2 | 120.7° | 120.0° |
| C7 | C8 | N9 | 178.6° | 180.0° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C16 | O17 | C19 | 82.8° | 120.0° |
| C18 | C16 | O17 | C14 | 158.4° | 120.0° |
| C18 | C16 | C19 | C14 | 114.6° | 120.0° |
| C18 | C16 | C19 | S20 | 117.9° | 55.0° |
| C18 | C16 | C14 | O15 | 31.8° | 95.0° |
| C18 | C16 | C14 | N13 | 148.3° | 85.0° |
| C18 | C16 | O17 | H5 | 180.0° | 180.0° |
| C16 | C18 | H6 | H7 | 120.0° | 120.0° |
| C16 | C18 | H6 | H8 | 120.0° | 120.0° |
| C16 | C18 | H7 | H8 | 120.0° | 120.0° |
| C18 | C16 | C19 | H9 | 118.0° | 65.0° |
| C18 | C16 | C19 | H10 | 6.2° | 174.9° |
| O17 | C16 | C19 | C14 | 134.6° | 120.0° |
| O17 | C16 | C19 | S20 | 131.3° | 65.0° |
| O17 | C16 | C14 | O15 | 170.6° | 145.0° |
| O17 | C16 | C14 | N13 | 9.3° | 35.0° |
| O17 | C16 | C18 | H6 | 180.0° | 180.0° |
| O17 | C16 | C18 | H7 | 60.0° | 60.0° |
| O17 | C16 | C18 | H8 | 60.0° | 60.0° |
| O17 | C16 | C19 | H9 | 7.2° | 175.0° |
| O17 | C16 | C19 | H10 | 104.7° | 54.9° |
| O22 | S20 | C19 | C16 | 148.7° | 68.3° |
| O22 | S20 | C19 | O21 | 119.9° | 136.7° |
| O22 | S20 | C19 | C23 | 130.2° | 111.7° |
| O22 | S20 | O21 | C23 | 136.9° | 116.8° |
| O22 | S20 | C23 | C24 | 48.6° | 153.9° |
| O22 | S20 | C23 | C25 | 132.2° | 25.8° |
| O22 | S20 | C19 | H9 | 24.7° | 51.6° |
| O22 | S20 | C19 | H10 | 87.2° | 171.7° |
| C16 | C19 | S20 | H9 | 124.1° | 120.0° |
| C16 | C19 | S20 | H10 | 124.0° | 120.0° |
| C16 | C19 | S20 | O21 | 91.4° | 68.4° |
| C16 | C19 | S20 | C23 | 18.5° | 180.0° |
| C19 | C16 | C14 | O15 | 60.6° | 25.0° |
| C19 | C16 | C14 | N13 | 119.3° | 155.0° |
| C19 | C16 | O17 | H5 | 97.2° | 60.0° |
| C19 | C16 | C18 | H6 | 92.2° | 60.0° |
| C19 | C16 | C18 | H7 | 27.8° | 60.0° |
| C19 | C16 | C18 | H8 | 147.8° | 180.0° |
| C16 | C19 | H9 | H10 | 104.1° | 120.0° |
| S20 | C19 | C16 | C14 | 3.3° | 175.0° |
| C19 | S20 | O21 | C23 | 110.2° | 111.7° |
| C19 | S20 | C23 | C24 | 70.1° | 90.0° |
| C19 | S20 | C23 | C25 | 109.1° | 90.3° |
| S20 | C19 | H9 | H10 | 104.1° | 120.0° |
| C16 | C14 | O15 | N13 | 179.9° | 180.0° |
| C16 | C14 | N13 | C12 | 172.5° | 175.4° |
| C16 | C14 | N13 | H4 | 7.6° | 4.5° |
| C14 | C16 | O17 | H5 | 21.6° | 60.0° |
| C14 | C16 | C18 | H6 | 18.0° | 60.0° |
| C14 | C16 | C18 | H7 | 138.0° | 180.0° |
| C14 | C16 | C18 | H8 | 102.0° | 60.0° |
| C14 | C16 | C19 | H9 | 127.4° | 55.0° |
| C14 | C16 | C19 | H10 | 120.7° | 65.0° |
| O21 | S20 | C23 | C24 | 179.0° | 26.1° |
| O21 | S20 | C23 | C25 | 0.2° | 153.7° |
| O21 | S20 | C19 | H9 | 144.5° | 171.7° |
| O21 | S20 | C19 | H10 | 32.6° | 51.6° |
| S20 | C23 | C24 | C25 | 179.2° | 179.7° |
| S20 | C23 | C24 | C29 | 179.9° | 180.0° |
| S20 | C23 | C25 | C26 | 179.9° | 180.0° |
| C23 | S20 | C19 | H9 | 105.6° | 60.0° |
| C23 | S20 | C19 | H10 | 142.5° | 60.0° |
| S20 | C23 | C24 | H11 | 0.1° | 0.0° |
| S20 | C23 | C25 | H12 | 0.1° | 0.0° |
| O15 | C14 | N13 | C12 | 7.4° | 4.6° |
| O15 | C14 | N13 | H4 | 172.5° | 175.4° |
| C14 | N13 | C12 | H4 | 180.0° | 179.9° |
| C14 | N13 | C12 | C6 | 155.0° | 144.9° |
| C14 | N13 | C12 | C11 | 25.3° | 35.2° |
| N13 | C12 | C6 | C11 | 179.8° | 179.9° |
| N13 | C12 | C6 | C5 | 179.8° | 180.0° |
| N13 | C12 | C11 | C10 | 179.5° | 179.8° |
| N13 | C12 | C6 | H1 | 0.3° | 0.1° |
| N13 | C12 | C11 | H3 | 0.5° | 0.1° |
| C23 | C24 | C29 | H11 | 180.0° | 180.0° |
| C24 | C23 | C25 | C26 | 0.7° | 0.3° |
| C23 | C24 | C29 | C27 | 0.5° | 0.1° |
| C24 | C23 | C25 | H12 | 179.3° | 179.7° |
| C23 | C24 | C29 | H14 | 179.5° | 179.9° |
| C25 | C23 | C24 | C29 | 0.7° | 0.2° |
| C23 | C25 | C26 | H12 | 180.0° | 180.0° |
| C23 | C25 | C26 | C27 | 0.4° | 0.0° |
| C25 | C23 | C24 | H11 | 179.3° | 179.8° |
| C23 | C25 | C26 | H13 | 179.5° | 180.0° |
| C24 | C29 | C27 | H14 | 180.0° | 179.9° |
| C24 | C29 | C27 | C26 | 0.2° | 0.3° |
| C24 | C29 | C27 | F28 | 179.7° | 179.9° |
| C25 | C26 | C27 | C29 | 0.2° | 0.3° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C25 | C26 | C27 | F28 | 179.7° | 180.0° |
| C12 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C12 | C11 | C10 | 0.3° | 0.3° |
| C12 | C6 | C5 | C2 | 179.9° | 179.9° |
| C12 | C6 | C5 | C7 | 0.1° | 0.3° |
| C6 | C12 | C11 | H3 | 179.7° | 180.0° |
| C6 | C12 | N13 | H4 | 25.0° | 35.1° |
| C11 | C12 | C6 | C5 | 0.0° | 0.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.6° |
| C12 | C11 | C10 | C7 | 0.4° | 0.3° |
| C11 | C12 | C6 | H1 | 179.9° | 180.0° |
| C12 | C11 | C10 | H2 | 179.6° | 179.6° |
| C11 | C12 | N13 | H4 | 154.8° | 144.8° |
| C6 | C5 | C2 | F3 | 2.0° | 119.7° |
| C6 | C5 | C2 | C7 | 180.0° | 179.6° |
| C6 | C5 | C2 | F1 | 117.5° | 0.4° |
| C6 | C5 | C2 | F4 | 125.6° | 120.3° |
| C6 | C5 | C7 | C10 | 0.0° | 0.3° |
| C6 | C5 | C7 | C8 | 179.9° | 179.7° |
| C29 | C27 | C26 | F28 | 179.9° | 179.7° |
| C27 | C29 | C24 | H11 | 179.5° | 179.9° |
| C29 | C27 | C26 | H13 | 179.8° | 179.7° |
| F3 | C2 | C5 | F1 | 119.5° | 120.1° |
| F3 | C2 | C5 | F4 | 123.6° | 120.0° |
| F3 | C2 | C5 | C7 | 178.0° | 59.9° |
| F3 | C2 | F1 | F4 | 111.9° | 120.0° |
| C11 | C10 | C7 | C5 | 0.2° | 0.1° |
| C11 | C10 | C7 | H2 | 180.0° | 179.9° |
| C11 | C10 | C7 | C8 | 179.9° | 180.0° |
| C27 | C26 | C25 | H12 | 179.6° | 180.0° |
| C26 | C27 | C29 | H14 | 179.8° | 179.8° |
| F28 | C27 | C26 | H13 | 0.4° | 0.0° |
| F28 | C27 | C29 | H14 | 0.3° | 0.1° |
| C5 | C2 | F1 | F4 | 121.5° | 119.9° |
| C2 | C5 | C7 | C10 | 180.0° | 180.0° |
| C2 | C5 | C7 | C8 | 0.2° | 0.1° |
| C2 | C5 | C6 | H1 | 0.1° | 0.0° |
| C7 | C5 | C2 | F1 | 62.5° | 180.0° |
| C7 | C5 | C2 | F4 | 54.4° | 60.1° |
| C5 | C7 | C10 | C8 | 179.9° | 179.9° |
| C5 | C7 | C8 | N9 | 117.1° | 22.2° |
| C7 | C5 | C6 | H1 | 179.9° | 179.7° |
| C5 | C7 | C10 | H2 | 179.8° | 180.0° |
| C10 | C7 | C8 | N9 | 62.8° | 157.9° |
| C7 | C10 | C11 | H3 | 179.6° | 179.9° |
| C8 | C7 | C10 | H2 | 0.1° | 0.1° |
| H2 | C10 | C11 | H3 | 0.4° | 0.0° |
| H6 | C18 | H7 | H8 | 120.0° | 120.1° |
| H11 | C24 | C29 | H14 | 0.5° | 0.1° |
| H12 | C25 | C26 | H13 | 0.4° | 0.0° |
