PUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C8 | sing | 1.53Å | 1.54Å | |
| O11 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | N | sing | 1.47Å | 1.49Å | |
| C8 | C1 | sing | 1.51Å | 1.53Å | |
| S | C16 | sing | 1.76Å | 1.71Å | Aromatic |
| S | C13 | sing | 1.71Å | 1.72Å | Aromatic |
| N | C7 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.39Å | |
| C16 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| O19 | C3 | sing | 1.36Å | 1.39Å | |
| O19 | C20 | sing | 1.36Å | 1.40Å | |
| C13 | N14 | doub | 1.30Å | 1.31Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| F | C24 | sing | 1.35Å | 1.34Å | |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.38Å | Aromatic |
| C | C6 | sing | 1.51Å | 1.50Å | |
| C | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.40Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C26 | sing | 1.47Å | 1.50Å | |
| O | C18 | sing | 1.43Å | 1.43Å | |
| O28 | C26 | doub | 1.22Å | 1.26Å | |
| C26 | O27 | sing | 1.35Å | 1.26Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| O27 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C8 | C9 | 111.0° | 109.3° |
| C17 | C8 | N | 104.3° | 109.3° |
| C17 | C8 | C1 | 111.2° | 109.2° |
| C8 | C17 | H12 | 109.5° | 109.5° |
| C8 | C17 | H13 | 109.5° | 109.4° |
| C8 | C17 | H14 | 109.4° | 109.4° |
| O11 | C10 | C9 | 123.2° | 120.0° |
| O11 | C10 | N12 | 124.9° | 120.0° |
| C9 | C10 | N12 | 111.9° | 120.0° |
| C10 | C9 | C8 | 113.7° | 109.4° |
| C10 | C9 | H18 | 108.4° | 109.4° |
| C10 | C9 | H19 | 108.4° | 109.5° |
| C10 | N12 | C13 | 124.2° | 120.0° |
| C10 | N12 | H20 | 117.9° | 120.0° |
| C9 | C8 | N | 105.5° | 109.3° |
| C9 | C8 | C1 | 113.9° | 109.2° |
| C8 | C9 | H18 | 108.4° | 109.5° |
| C8 | C9 | H19 | 108.4° | 109.5° |
| N | C8 | C1 | 110.3° | 110.5° |
| C8 | N | C7 | 116.0° | 110.3° |
| C8 | N | H21 | 107.8° | 111.0° |
| C8 | C1 | C2 | 120.1° | 118.3° |
| C8 | C1 | C | 121.0° | 121.8° |
| C16 | S | C13 | 89.5° | 90.4° |
| S | C16 | C15 | 109.9° | 108.0° |
| S | C16 | H7 | 125.1° | 126.0° |
| S | C13 | N12 | 120.6° | 124.9° |
| S | C13 | N14 | 115.1° | 110.1° |
| N | C7 | C6 | 109.7° | 108.5° |
| N | C7 | H10 | 109.4° | 109.6° |
| N | C7 | H11 | 109.4° | 109.8° |
| C7 | N | H21 | 107.8° | 111.0° |
| C1 | C2 | C3 | 120.1° | 120.4° |
| C2 | C1 | C | 118.8° | 119.9° |
| C1 | C2 | H4 | 119.9° | 119.8° |
| C2 | C3 | O19 | 116.1° | 120.2° |
| C2 | C3 | C4 | 121.2° | 119.7° |
| C3 | C2 | H4 | 120.0° | 119.8° |
| C1 | C | C6 | 123.6° | 121.7° |
| C1 | C | C5 | 120.8° | 119.9° |
| N12 | C13 | N14 | 124.3° | 125.0° |
| C13 | N12 | H20 | 117.9° | 120.0° |
| C16 | C15 | N14 | 115.1° | 114.6° |
| C16 | C15 | H6 | 122.5° | 122.7° |
| C15 | C16 | H7 | 125.0° | 126.0° |
| C3 | O19 | C20 | 116.2° | 118.0° |
| O19 | C3 | C4 | 122.8° | 120.2° |
| O19 | C20 | C25 | 117.2° | 119.9° |
| O19 | C20 | C21 | 123.1° | 119.9° |
| C13 | N14 | C15 | 110.5° | 116.9° |
| C20 | C25 | C24 | 118.6° | 120.0° |
| C25 | C20 | C21 | 119.7° | 120.2° |
| C20 | C25 | H5 | 120.7° | 120.0° |
| C25 | C24 | F | 116.5° | 120.1° |
| C25 | C24 | C23 | 122.4° | 119.9° |
| C24 | C25 | H5 | 120.7° | 120.0° |
| C3 | C4 | C5 | 118.7° | 119.7° |
| C3 | C4 | O | 117.4° | 120.1° |
| C7 | C6 | C | 112.4° | 109.9° |
| C7 | C6 | H8 | 108.7° | 109.4° |
| C7 | C6 | H9 | 108.7° | 109.3° |
| C6 | C7 | H10 | 109.4° | 109.6° |
| C6 | C7 | H11 | 109.4° | 109.7° |
| F | C24 | C23 | 121.1° | 120.1° |
| C20 | C21 | C22 | 121.3° | 120.2° |
| C20 | C21 | H2 | 119.4° | 120.0° |
| N14 | C15 | H6 | 122.5° | 122.7° |
| C6 | C | C5 | 115.6° | 118.4° |
| C | C6 | H8 | 108.7° | 109.4° |
| C | C6 | H9 | 108.7° | 109.4° |
| C | C5 | C4 | 120.4° | 120.4° |
| C | C5 | H3 | 119.8° | 119.8° |
| C24 | C23 | C22 | 118.1° | 119.8° |
| C24 | C23 | C26 | 122.6° | 120.1° |
| C5 | C4 | O | 123.9° | 120.2° |
| C4 | C5 | H3 | 119.8° | 119.8° |
| C4 | O | C18 | 117.0° | 117.0° |
| C21 | C22 | C23 | 119.8° | 119.9° |
| C21 | C22 | H1 | 120.1° | 120.1° |
| C22 | C21 | H2 | 119.4° | 119.9° |
| C22 | C23 | C26 | 119.3° | 120.1° |
| C23 | C22 | H1 | 120.1° | 120.0° |
| C23 | C26 | O28 | 117.1° | 120.1° |
| C23 | C26 | O27 | 119.6° | 120.0° |
| O | C18 | H15 | 109.5° | 109.5° |
| O | C18 | H16 | 109.5° | 109.5° |
| O | C18 | H17 | 109.5° | 109.5° |
| O28 | C26 | O27 | 123.3° | 119.9° |
| C26 | O27 | H23 | 109.5° | 117.0° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.6° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C8 | C9 | C10 | 75.9° | 59.5° |
| C17 | C8 | C9 | N | 112.5° | 119.5° |
| C17 | C8 | C9 | C1 | 126.4° | 119.5° |
| C17 | C8 | N | C1 | 119.5° | 120.2° |
| C17 | C8 | N | C7 | 164.5° | 67.7° |
| C17 | C8 | C1 | C2 | 51.4° | 77.1° |
| C17 | C8 | C1 | C | 128.9° | 102.6° |
| C8 | C17 | H12 | H13 | 120.0° | 119.9° |
| C8 | C17 | H12 | H14 | 120.0° | 120.0° |
| C8 | C17 | H13 | H14 | 120.0° | 119.9° |
| C17 | C8 | C9 | H18 | 44.7° | 179.5° |
| C17 | C8 | C9 | H19 | 163.4° | 60.5° |
| C17 | C8 | N | H21 | 43.6° | 55.8° |
| O11 | C10 | C9 | N12 | 179.1° | 179.9° |
| O11 | C10 | C9 | C8 | 69.3° | 0.0° |
| O11 | C10 | N12 | C13 | 4.5° | 0.0° |
| O11 | C10 | C9 | H18 | 51.3° | 120.0° |
| O11 | C10 | C9 | H19 | 170.0° | 120.0° |
| O11 | C10 | N12 | H20 | 175.5° | 180.0° |
| C10 | C9 | C8 | H18 | 120.6° | 119.9° |
| C10 | C9 | C8 | H19 | 120.6° | 120.0° |
| C10 | C9 | C8 | N | 171.6° | 60.0° |
| C10 | C9 | C8 | C1 | 50.5° | 179.0° |
| C9 | C10 | N12 | C13 | 174.6° | 180.0° |
| C10 | C9 | H18 | H19 | 118.1° | 120.0° |
| C9 | C10 | N12 | H20 | 5.4° | 0.0° |
| N12 | C10 | C9 | C8 | 109.8° | 180.0° |
| C10 | N12 | C13 | S | 14.7° | 0.4° |
| C10 | N12 | C13 | H20 | 180.0° | 180.0° |
| C10 | N12 | C13 | N14 | 165.4° | 180.0° |
| N12 | C10 | C9 | H18 | 129.6° | 60.0° |
| N12 | C10 | C9 | H19 | 10.8° | 60.0° |
| C9 | C8 | N | C1 | 123.4° | 120.2° |
| C9 | C8 | N | C7 | 78.4° | 172.8° |
| C9 | C8 | C1 | C2 | 75.0° | 42.4° |
| C9 | C8 | C1 | C | 104.8° | 137.9° |
| C9 | C8 | C17 | H12 | 180.0° | 179.5° |
| C9 | C8 | C17 | H13 | 60.0° | 60.5° |
| C9 | C8 | C17 | H14 | 60.0° | 59.5° |
| C8 | C9 | H18 | H19 | 118.1° | 120.1° |
| C9 | C8 | N | H21 | 160.7° | 63.8° |
| C8 | N | C7 | H21 | 120.9° | 123.4° |
| N | C8 | C1 | C2 | 166.6° | 162.7° |
| N | C8 | C1 | C | 13.7° | 17.6° |
| C8 | N | C7 | C6 | 62.1° | 71.3° |
| C8 | N | C7 | H10 | 177.8° | 169.0° |
| C8 | N | C7 | H11 | 57.9° | 48.5° |
| N | C8 | C17 | H12 | 66.8° | 60.0° |
| N | C8 | C17 | H13 | 173.2° | 180.0° |
| N | C8 | C17 | H14 | 53.2° | 60.1° |
| N | C8 | C9 | H18 | 67.8° | 59.9° |
| N | C8 | C9 | H19 | 51.0° | 180.0° |
| C1 | C8 | N | C7 | 45.0° | 52.5° |
| C8 | C1 | C2 | C | 179.8° | 179.7° |
| C8 | C1 | C2 | C3 | 179.6° | 179.2° |
| C8 | C1 | C | C6 | 0.3° | 0.6° |
| C8 | C1 | C | C5 | 180.0° | 179.4° |
| C8 | C1 | C2 | H4 | 0.4° | 0.5° |
| C1 | C8 | C17 | H12 | 52.1° | 61.0° |
| C1 | C8 | C17 | H13 | 67.9° | 59.0° |
| C1 | C8 | C17 | H14 | 172.1° | 179.0° |
| C1 | C8 | C9 | H18 | 171.1° | 61.1° |
| C1 | C8 | C9 | H19 | 70.1° | 59.0° |
| C1 | C8 | N | H21 | 75.9° | 176.0° |
| C16 | S | C13 | N12 | 179.5° | 179.9° |
| S | C16 | C15 | H7 | 180.0° | 179.9° |
| C16 | S | C13 | N14 | 0.4° | 0.3° |
| S | C16 | C15 | N14 | 0.3° | 0.0° |
| S | C16 | C15 | H6 | 179.7° | 179.8° |
| S | C13 | N12 | N14 | 179.9° | 179.6° |
| C13 | S | C16 | C15 | 0.4° | 0.1° |
| S | C13 | N14 | C15 | 0.2° | 0.3° |
| C13 | S | C16 | H7 | 179.6° | 179.8° |
| S | C13 | N12 | H20 | 165.3° | 179.6° |
| N | C7 | C6 | H10 | 120.0° | 119.7° |
| N | C7 | C6 | H11 | 120.0° | 119.9° |
| N | C7 | C6 | C | 44.0° | 50.5° |
| N | C7 | C6 | H8 | 76.5° | 69.6° |
| N | C7 | C6 | H9 | 164.4° | 170.5° |
| N | C7 | H10 | H11 | 119.9° | 120.6° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | O19 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.4° |
| C2 | C1 | C | C6 | 179.9° | 179.7° |
| C2 | C1 | C | C5 | 0.2° | 0.3° |
| C3 | C2 | C1 | C | 0.7° | 0.5° |
| C2 | C3 | O19 | C4 | 179.6° | 179.6° |
| C2 | C3 | O19 | C20 | 107.1° | 6.3° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | O | 179.7° | 179.9° |
| C1 | C | C6 | C7 | 16.2° | 17.1° |
| C1 | C | C6 | C5 | 179.7° | 180.0° |
| C1 | C | C5 | C4 | 0.7° | 0.1° |
| C1 | C | C5 | H3 | 179.3° | 179.9° |
| C | C1 | C2 | H4 | 179.3° | 179.8° |
| C1 | C | C6 | H8 | 104.3° | 103.1° |
| C1 | C | C6 | H9 | 136.6° | 137.1° |
| N12 | C13 | N14 | C15 | 179.7° | 180.0° |
| C16 | C15 | N14 | C13 | 0.0° | 0.2° |
| C16 | C15 | N14 | H6 | 180.0° | 179.8° |
| C3 | O19 | C20 | C25 | 178.3° | 112.4° |
| C3 | O19 | C20 | C21 | 1.4° | 67.8° |
| O19 | C3 | C4 | C5 | 179.8° | 179.6° |
| O19 | C3 | C4 | O | 0.8° | 0.5° |
| O19 | C3 | C2 | H4 | 0.7° | 0.4° |
| O19 | C20 | C25 | C21 | 179.7° | 179.8° |
| O19 | C20 | C25 | C24 | 179.0° | 179.9° |
| C20 | O19 | C3 | C4 | 73.4° | 174.1° |
| O19 | C20 | C21 | C22 | 178.4° | 179.8° |
| O19 | C20 | C21 | H2 | 1.5° | 0.2° |
| O19 | C20 | C25 | H5 | 1.0° | 0.2° |
| C13 | N14 | C15 | H6 | 179.9° | 180.0° |
| N14 | C13 | N12 | H20 | 14.6° | 0.0° |
| C20 | C25 | C24 | H5 | 180.0° | 179.7° |
| C20 | C25 | C24 | F | 179.7° | 180.0° |
| C20 | C25 | C24 | C23 | 0.1° | 0.3° |
| C25 | C20 | C21 | C22 | 1.2° | 0.0° |
| C25 | C20 | C21 | H2 | 178.8° | 180.0° |
| C25 | C24 | F | C23 | 179.7° | 179.6° |
| C24 | C25 | C20 | C21 | 0.6° | 0.3° |
| C25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C25 | C24 | C23 | C26 | 178.8° | 180.0° |
| C3 | C4 | C5 | C | 1.2° | 0.2° |
| C3 | C4 | C5 | O | 178.9° | 179.9° |
| C3 | C4 | O | C18 | 167.1° | 180.0° |
| C3 | C4 | C5 | H3 | 178.8° | 180.0° |
| C4 | C3 | C2 | H4 | 179.8° | 180.0° |
| C7 | C6 | C | H8 | 120.4° | 120.2° |
| C7 | C6 | C | H9 | 120.4° | 120.0° |
| C7 | C6 | C | C5 | 164.1° | 162.9° |
| C7 | C6 | H8 | H9 | 118.6° | 119.8° |
| C6 | C7 | H10 | H11 | 119.9° | 120.4° |
| C6 | C7 | N | H21 | 58.8° | 165.2° |
| F | C24 | C23 | C22 | 179.5° | 179.8° |
| F | C24 | C23 | C26 | 1.5° | 0.3° |
| F | C24 | C25 | H5 | 0.4° | 0.3° |
| C20 | C21 | C22 | H2 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.1° | 0.2° |
| C20 | C21 | C22 | H1 | 178.9° | 180.0° |
| C21 | C20 | C25 | H5 | 179.4° | 180.0° |
| N14 | C15 | C16 | H7 | 179.7° | 180.0° |
| C6 | C | C5 | C4 | 179.0° | 179.9° |
| C6 | C | C5 | H3 | 1.0° | 0.1° |
| C | C6 | H8 | H9 | 118.7° | 119.8° |
| C | C6 | C7 | H10 | 164.0° | 170.2° |
| C | C6 | C7 | H11 | 76.1° | 69.5° |
| C | C5 | C4 | H3 | 180.0° | 179.8° |
| C | C5 | C4 | O | 179.9° | 179.7° |
| C5 | C | C6 | H8 | 75.4° | 76.9° |
| C5 | C | C6 | H9 | 43.7° | 42.9° |
| C24 | C23 | C22 | C21 | 0.4° | 0.2° |
| C24 | C23 | C22 | C26 | 179.0° | 179.9° |
| C24 | C23 | C26 | O28 | 21.4° | 0.1° |
| C24 | C23 | C26 | O27 | 159.7° | 179.9° |
| C24 | C23 | C22 | H1 | 179.6° | 179.9° |
| C23 | C24 | C25 | H5 | 179.9° | 180.0° |
| C5 | C4 | O | C18 | 11.9° | 0.1° |
| O | C4 | C5 | H3 | 0.1° | 0.1° |
| C4 | O | C18 | H15 | 180.0° | 60.0° |
| C4 | O | C18 | H16 | 60.0° | 60.0° |
| C4 | O | C18 | H17 | 60.0° | 180.0° |
| C21 | C22 | C23 | H1 | 180.0° | 179.7° |
| C21 | C22 | C23 | C26 | 179.4° | 179.7° |
| C22 | C23 | C26 | O28 | 157.6° | 180.0° |
| C22 | C23 | C26 | O27 | 21.3° | 0.0° |
| C23 | C22 | C21 | H2 | 178.9° | 179.8° |
| C23 | C26 | O28 | O27 | 178.9° | 180.0° |
| C26 | C23 | C22 | H1 | 0.6° | 0.0° |
| C23 | C26 | O27 | H23 | 178.8° | 180.0° |
| O | C18 | H15 | H16 | 120.0° | 120.0° |
| O | C18 | H15 | H17 | 120.0° | 120.0° |
| O | C18 | H16 | H17 | 120.0° | 120.0° |
| O28 | C26 | O27 | H23 | 0.0° | 0.0° |
| H1 | C22 | C21 | H2 | 1.1° | 0.0° |
| H6 | C15 | C16 | H7 | 0.3° | 0.3° |
| H8 | C6 | C7 | H10 | 43.5° | 50.0° |
| H8 | C6 | C7 | H11 | 163.5° | 170.4° |
| H9 | C6 | C7 | H10 | 75.6° | 69.8° |
| H9 | C6 | C7 | H11 | 44.4° | 50.6° |
| H10 | C7 | N | H21 | 61.2° | 45.6° |
| H11 | C7 | N | H21 | 178.9° | 74.9° |
| H12 | C17 | H13 | H14 | 120.0° | 120.1° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
