U9Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C25 | N24 | sing | 1.47Å | 1.48Å | |
| C26 | N27 | sing | 1.47Å | 1.47Å | |
| N27 | C28 | sing | 1.47Å | 1.47Å | |
| N24 | C23 | sing | 1.38Å | 1.49Å | |
| N24 | C29 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C12 | N11 | sing | 1.37Å | 1.42Å | Aromatic |
| O09 | S08 | doub | 1.42Å | 1.42Å | |
| C23 | C14 | doub | 1.41Å | 1.44Å | Aromatic |
| C23 | N22 | sing | 1.31Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C29 | C28 | sing | 1.53Å | 1.56Å | |
| O10 | S08 | doub | 1.42Å | 1.41Å | |
| N11 | C15 | sing | 1.36Å | 1.45Å | Aromatic |
| N11 | S08 | sing | 1.66Å | 1.74Å | |
| N22 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.46Å | 1.43Å | Aromatic |
| S08 | C06 | sing | 1.76Å | 1.70Å | |
| C17 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.71Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| N27 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | N24 | 107.4° | 109.3° |
| C25 | C26 | N27 | 114.4° | 109.4° |
| C26 | C25 | H11 | 110.0° | 109.5° |
| C26 | C25 | H12 | 110.0° | 109.5° |
| C25 | C26 | H13 | 108.2° | 109.5° |
| C25 | C26 | H14 | 108.2° | 109.5° |
| C25 | N24 | C23 | 119.7° | 111.0° |
| C25 | N24 | C29 | 107.7° | 110.9° |
| N24 | C25 | H11 | 110.0° | 109.5° |
| N24 | C25 | H12 | 110.0° | 109.5° |
| C26 | N27 | C28 | 110.4° | 110.9° |
| N27 | C26 | H13 | 108.2° | 109.5° |
| N27 | C26 | H14 | 108.2° | 109.5° |
| C26 | N27 | H19 | 109.2° | 111.0° |
| N27 | C28 | C29 | 114.2° | 109.4° |
| N27 | C28 | H15 | 108.3° | 109.5° |
| N27 | C28 | H16 | 108.3° | 109.5° |
| C28 | N27 | H19 | 109.2° | 111.0° |
| C23 | N24 | C29 | 117.8° | 110.9° |
| N24 | C23 | C14 | 117.6° | 119.1° |
| N24 | C23 | N22 | 122.5° | 119.2° |
| N24 | C29 | C28 | 108.1° | 109.3° |
| N24 | C29 | H17 | 109.8° | 109.5° |
| N24 | C29 | H18 | 109.8° | 109.6° |
| C12 | C13 | C14 | 108.3° | 106.8° |
| C13 | C12 | N11 | 112.1° | 109.6° |
| C13 | C12 | H1 | 123.9° | 125.2° |
| C12 | C13 | H2 | 125.9° | 126.5° |
| C13 | C14 | C23 | 131.5° | 134.6° |
| C13 | C14 | C15 | 106.1° | 106.0° |
| C14 | C13 | H2 | 125.9° | 126.6° |
| C12 | N11 | C15 | 103.5° | 110.0° |
| C12 | N11 | S08 | 120.8° | 125.0° |
| N11 | C12 | H1 | 124.0° | 125.2° |
| O09 | S08 | O10 | 120.0° | 123.2° |
| O09 | S08 | N11 | 104.7° | 106.4° |
| O09 | S08 | C06 | 105.9° | 106.4° |
| C14 | C23 | N22 | 119.8° | 121.7° |
| C23 | C14 | C15 | 122.5° | 119.4° |
| C23 | N22 | C17 | 118.7° | 122.7° |
| C14 | C15 | N11 | 110.1° | 107.6° |
| C14 | C15 | C16 | 117.7° | 117.5° |
| C29 | C28 | H15 | 108.3° | 109.5° |
| C29 | C28 | H16 | 108.3° | 109.5° |
| C28 | C29 | H17 | 109.8° | 109.5° |
| C28 | C29 | H18 | 109.8° | 109.5° |
| O10 | S08 | N11 | 106.6° | 106.4° |
| O10 | S08 | C06 | 106.4° | 106.4° |
| C15 | N11 | S08 | 135.7° | 125.0° |
| N11 | C15 | C16 | 132.2° | 134.9° |
| N11 | S08 | C06 | 113.6° | 107.2° |
| N22 | C17 | C16 | 125.1° | 120.3° |
| N22 | C17 | C18 | 117.1° | 120.8° |
| C15 | C16 | C17 | 116.2° | 118.5° |
| C15 | C16 | C21 | 124.6° | 121.6° |
| S08 | C06 | C05 | 123.4° | 120.0° |
| S08 | C06 | C07 | 121.7° | 120.0° |
| C16 | C17 | C18 | 117.8° | 118.9° |
| C17 | C16 | C21 | 119.2° | 119.8° |
| C17 | C18 | C19 | 121.0° | 119.9° |
| C17 | C18 | H3 | 119.4° | 120.0° |
| C16 | C21 | C20 | 121.6° | 119.7° |
| C16 | C21 | H6 | 119.2° | 120.2° |
| C18 | C19 | C20 | 120.7° | 121.0° |
| C19 | C18 | H3 | 119.5° | 120.1° |
| C18 | C19 | H4 | 119.7° | 119.4° |
| C21 | C20 | C19 | 119.6° | 120.7° |
| C21 | C20 | H5 | 120.2° | 119.7° |
| C20 | C21 | H6 | 119.2° | 120.2° |
| C20 | C19 | H4 | 119.6° | 119.5° |
| C19 | C20 | H5 | 120.2° | 119.7° |
| C05 | C06 | C07 | 114.9° | 120.0° |
| C06 | C05 | C04 | 123.1° | 120.0° |
| C06 | C05 | H9 | 118.5° | 120.0° |
| C06 | C07 | C02 | 121.8° | 120.0° |
| C06 | C07 | H10 | 119.1° | 120.0° |
| C05 | C04 | C03 | 120.8° | 120.0° |
| C05 | C04 | H8 | 119.6° | 120.0° |
| C04 | C05 | H9 | 118.5° | 120.0° |
| C07 | C02 | C03 | 122.9° | 120.0° |
| C07 | C02 | CL01 | 120.0° | 120.0° |
| C02 | C07 | H10 | 119.1° | 120.1° |
| C04 | C03 | C02 | 116.5° | 120.0° |
| C04 | C03 | H7 | 121.7° | 120.0° |
| C03 | C04 | H8 | 119.6° | 120.0° |
| C03 | C02 | CL01 | 117.1° | 120.0° |
| C02 | C03 | H7 | 121.7° | 120.1° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.4° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | N24 | H11 | 119.7° | 120.0° |
| C26 | C25 | N24 | H12 | 119.7° | 119.9° |
| C25 | C26 | N27 | H13 | 120.8° | 119.9° |
| C25 | C26 | N27 | H14 | 120.7° | 120.0° |
| C25 | C26 | N27 | C28 | 48.8° | 59.3° |
| C26 | C25 | N24 | C23 | 156.8° | 176.9° |
| C26 | C25 | N24 | C29 | 65.0° | 59.3° |
| C26 | C25 | H11 | H12 | 121.0° | 120.0° |
| C25 | C26 | H13 | H14 | 117.7° | 120.0° |
| C25 | C26 | N27 | H19 | 168.9° | 176.8° |
| N24 | C25 | C26 | N27 | 58.1° | 58.4° |
| C25 | N24 | C23 | C29 | 134.1° | 123.8° |
| C25 | N24 | C23 | C14 | 65.2° | 56.2° |
| C25 | N24 | C23 | N22 | 116.1° | 123.7° |
| C25 | N24 | C29 | C28 | 64.8° | 59.3° |
| N24 | C25 | H11 | H12 | 121.0° | 120.1° |
| N24 | C25 | C26 | H13 | 62.6° | 61.6° |
| N24 | C25 | C26 | H14 | 178.9° | 178.4° |
| C25 | N24 | C29 | H17 | 55.0° | 60.6° |
| C25 | N24 | C29 | H18 | 175.4° | 179.3° |
| C26 | N27 | C28 | H19 | 120.1° | 123.9° |
| C26 | N27 | C28 | C29 | 48.0° | 59.3° |
| N27 | C26 | C25 | H11 | 61.5° | 178.4° |
| N27 | C26 | C25 | H12 | 177.8° | 61.6° |
| N27 | C26 | H13 | H14 | 117.7° | 120.1° |
| C26 | N27 | C28 | H15 | 72.7° | 179.3° |
| C26 | N27 | C28 | H16 | 168.7° | 60.7° |
| N27 | C28 | C29 | N24 | 56.9° | 58.4° |
| N27 | C28 | C29 | H15 | 120.7° | 120.0° |
| N27 | C28 | C29 | H16 | 120.7° | 120.0° |
| C28 | N27 | C26 | H13 | 72.0° | 60.6° |
| C28 | N27 | C26 | H14 | 169.5° | 179.3° |
| N27 | C28 | H15 | H16 | 117.9° | 120.0° |
| N27 | C28 | C29 | H17 | 62.9° | 61.6° |
| N27 | C28 | C29 | H18 | 176.7° | 178.4° |
| N24 | C23 | C14 | C13 | 1.0° | 0.0° |
| N24 | C23 | C14 | N22 | 178.7° | 180.0° |
| N24 | C23 | C14 | C15 | 179.3° | 179.9° |
| C23 | N24 | C29 | C28 | 156.1° | 176.8° |
| N24 | C23 | N22 | C17 | 179.3° | 180.0° |
| C23 | N24 | C25 | H11 | 83.6° | 56.9° |
| C23 | N24 | C25 | H12 | 37.1° | 63.2° |
| C23 | N24 | C29 | H17 | 84.1° | 63.3° |
| C23 | N24 | C29 | H18 | 36.3° | 56.8° |
| C29 | N24 | C23 | C14 | 160.7° | 180.0° |
| C29 | N24 | C23 | N22 | 18.0° | 0.1° |
| N24 | C29 | C28 | H17 | 119.8° | 119.9° |
| N24 | C29 | C28 | H18 | 119.8° | 120.0° |
| C29 | N24 | C25 | H11 | 54.6° | 179.3° |
| C29 | N24 | C25 | H12 | 175.3° | 60.6° |
| N24 | C29 | C28 | H15 | 63.8° | 178.3° |
| N24 | C29 | C28 | H16 | 177.6° | 61.6° |
| N24 | C29 | H17 | H18 | 120.6° | 120.1° |
| C12 | C13 | C14 | H2 | 180.0° | 179.8° |
| C13 | C12 | N11 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C23 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | N11 | C15 | 0.9° | 0.0° |
| C13 | C12 | N11 | S08 | 179.1° | 179.7° |
| C14 | C13 | C12 | N11 | 0.6° | 0.0° |
| C13 | C14 | C23 | C15 | 179.7° | 179.9° |
| C13 | C14 | C23 | N22 | 179.7° | 180.0° |
| C13 | C14 | C15 | N11 | 0.6° | 0.1° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 179.4° | 179.8° |
| C12 | N11 | S08 | O09 | 15.7° | 1.8° |
| C12 | N11 | C15 | C14 | 0.9° | 0.1° |
| C12 | N11 | S08 | O10 | 143.7° | 134.7° |
| C12 | N11 | C15 | S08 | 177.8° | 179.6° |
| C12 | N11 | C15 | C16 | 179.8° | 180.0° |
| C12 | N11 | S08 | C06 | 99.5° | 111.7° |
| N11 | C12 | C13 | H2 | 179.5° | 179.9° |
| O09 | S08 | O10 | N11 | 118.4° | 123.0° |
| O09 | S08 | O10 | C06 | 120.0° | 122.9° |
| O09 | S08 | N11 | C15 | 166.8° | 177.8° |
| O09 | S08 | N11 | C06 | 115.1° | 113.5° |
| O09 | S08 | C06 | C05 | 72.6° | 133.0° |
| O09 | S08 | C06 | C07 | 107.6° | 47.2° |
| C23 | C14 | C15 | N11 | 179.2° | 179.9° |
| C14 | C23 | N22 | C17 | 0.7° | 0.0° |
| C23 | C14 | C15 | C16 | 0.2° | 0.0° |
| C23 | C14 | C13 | H2 | 0.3° | 0.1° |
| N22 | C23 | C14 | C15 | 0.6° | 0.0° |
| C23 | N22 | C17 | C16 | 0.4° | 0.0° |
| C23 | N22 | C17 | C18 | 179.6° | 180.0° |
| C14 | C15 | N11 | C16 | 179.3° | 179.9° |
| C14 | C15 | N11 | S08 | 178.7° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | C21 | 180.0° | 180.0° |
| C15 | C14 | C13 | H2 | 180.0° | 179.9° |
| C29 | C28 | H15 | H16 | 117.8° | 120.1° |
| C28 | C29 | H17 | H18 | 120.6° | 120.0° |
| C29 | C28 | N27 | H19 | 168.1° | 176.8° |
| O10 | S08 | N11 | C15 | 38.7° | 44.8° |
| O10 | S08 | N11 | C06 | 116.8° | 113.6° |
| O10 | S08 | C06 | C05 | 56.1° | 0.1° |
| O10 | S08 | C06 | C07 | 123.7° | 179.9° |
| C15 | N11 | S08 | C06 | 78.1° | 68.7° |
| N11 | C15 | C16 | C17 | 179.3° | 179.9° |
| N11 | C15 | C16 | C21 | 0.8° | 0.1° |
| C15 | N11 | C12 | H1 | 179.1° | 179.7° |
| S08 | N11 | C15 | C16 | 2.0° | 0.4° |
| N11 | S08 | C06 | C05 | 173.0° | 113.5° |
| N11 | S08 | C06 | C07 | 6.8° | 66.3° |
| S08 | N11 | C12 | H1 | 0.9° | 0.1° |
| N22 | C17 | C16 | C15 | 0.0° | 0.0° |
| N22 | C17 | C16 | C18 | 180.0° | 180.0° |
| N22 | C17 | C16 | C21 | 179.9° | 180.0° |
| N22 | C17 | C18 | C19 | 179.9° | 180.0° |
| N22 | C17 | C18 | H3 | 0.1° | 0.0° |
| C15 | C16 | C17 | C21 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C15 | C16 | C21 | C20 | 179.9° | 180.0° |
| C15 | C16 | C21 | H6 | 0.1° | 0.0° |
| S08 | C06 | C05 | C07 | 179.8° | 179.8° |
| S08 | C06 | C05 | C04 | 180.0° | 180.0° |
| S08 | C06 | C07 | C02 | 180.0° | 179.7° |
| S08 | C06 | C05 | H9 | 0.0° | 0.0° |
| S08 | C06 | C07 | H10 | 0.0° | 0.3° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | H3 | 179.9° | 179.9° |
| C17 | C16 | C21 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.0° |
| C17 | C18 | C19 | H3 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H4 | 179.9° | 180.0° |
| C16 | C21 | C20 | H6 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.0° | 0.1° |
| C16 | C21 | C20 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H4 | 180.0° | 179.9° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C21 | C20 | C19 | H5 | 180.0° | 179.9° |
| C21 | C20 | C19 | H4 | 180.0° | 179.9° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C19 | C20 | C21 | H6 | 180.0° | 179.9° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.2° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | H10 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.2° |
| C06 | C07 | C02 | H10 | 180.0° | 179.5° |
| C06 | C07 | C02 | C03 | 0.1° | 0.5° |
| C06 | C07 | C02 | CL01 | 179.9° | 179.8° |
| C07 | C06 | C05 | H9 | 179.8° | 179.8° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H7 | 180.0° | 179.9° |
| C07 | C02 | C03 | C04 | 0.0° | 0.3° |
| C07 | C02 | C03 | CL01 | 180.0° | 179.7° |
| C07 | C02 | C03 | H7 | 180.0° | 179.8° |
| C04 | C03 | C02 | H7 | 180.0° | 180.0° |
| C04 | C03 | C02 | CL01 | 180.0° | 180.0° |
| C03 | C04 | C05 | H9 | 179.9° | 180.0° |
| C02 | C03 | C04 | H8 | 179.9° | 180.0° |
| C03 | C02 | C07 | H10 | 179.9° | 180.0° |
| CL01 | C02 | C03 | H7 | 0.0° | 0.1° |
| CL01 | C02 | C07 | H10 | 0.1° | 0.3° |
| H1 | C12 | C13 | H2 | 0.5° | 0.4° |
| H3 | C18 | C19 | H4 | 0.1° | 0.1° |
| H4 | C19 | C20 | H5 | 0.0° | 0.0° |
| H5 | C20 | C21 | H6 | 0.0° | 0.0° |
| H7 | C03 | C04 | H8 | 0.1° | 0.0° |
| H8 | C04 | C05 | H9 | 0.0° | 0.0° |
| H11 | C25 | C26 | H13 | 177.7° | 58.4° |
| H11 | C25 | C26 | H14 | 59.2° | 61.6° |
| H12 | C25 | C26 | H13 | 57.0° | 178.5° |
| H12 | C25 | C26 | H14 | 61.5° | 58.5° |
| H13 | C26 | N27 | H19 | 48.2° | 63.2° |
| H14 | C26 | N27 | H19 | 70.3° | 56.8° |
| H15 | C28 | C29 | H17 | 176.4° | 58.4° |
| H15 | C28 | C29 | H18 | 56.0° | 61.6° |
| H15 | C28 | N27 | H19 | 47.4° | 56.8° |
| H16 | C28 | C29 | H17 | 57.8° | 178.5° |
| H16 | C28 | C29 | H18 | 62.6° | 58.4° |
| H16 | C28 | N27 | H19 | 71.2° | 63.2° |
