A1CVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.38Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C32 | doub | 1.37Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
| C32 | S31 | sing | 1.77Å | 1.75Å | |
| C33 | C2 | sing | 1.47Å | 1.45Å | |
| O38 | S31 | doub | 1.42Å | 1.42Å | |
| O39 | S31 | doub | 1.42Å | 1.43Å | |
| S31 | N29 | sing | 1.67Å | 1.64Å | |
| O1 | C2 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| N29 | C3 | sing | 1.41Å | 1.44Å | |
| N29 | C30 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.42Å | 1.48Å | |
| C4 | N5 | sing | 1.35Å | 1.37Å | |
| C4 | O28 | doub | 1.22Å | 1.22Å | |
| N5 | C6 | sing | 1.39Å | 1.38Å | |
| C6 | N8 | doub | 1.30Å | 1.30Å | Aromatic |
| C6 | S7 | sing | 1.71Å | 1.74Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.37Å | Aromatic |
| F11 | C10 | sing | 1.40Å | 1.31Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | F12 | sing | 1.40Å | 1.30Å | |
| C10 | F13 | sing | 1.40Å | 1.31Å | |
| S7 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.47Å | |
| C15 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.08Å | 1.08Å | |
| C35 | H15 | sing | 1.08Å | 1.08Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C37 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C36 | C37 | 120.5° | 120.1° |
| C36 | C35 | C34 | 120.6° | 120.5° |
| C36 | C35 | H15 | 119.7° | 119.8° |
| C35 | C36 | H16 | 119.8° | 119.9° |
| C36 | C37 | C32 | 118.8° | 119.8° |
| C37 | C36 | H16 | 119.7° | 120.0° |
| C36 | C37 | H17 | 120.6° | 120.1° |
| C35 | C34 | C33 | 120.4° | 119.8° |
| C35 | C34 | H14 | 119.8° | 120.1° |
| C34 | C35 | H15 | 119.7° | 119.7° |
| C37 | C32 | C33 | 121.8° | 120.8° |
| C37 | C32 | S31 | 121.1° | 121.1° |
| C32 | C37 | H17 | 120.6° | 120.1° |
| C34 | C33 | C32 | 117.9° | 119.0° |
| C34 | C33 | C2 | 122.0° | 120.2° |
| C33 | C34 | H14 | 119.8° | 120.1° |
| C33 | C32 | S31 | 117.0° | 118.2° |
| C32 | C33 | C2 | 120.1° | 120.8° |
| C32 | S31 | O38 | 110.3° | 106.8° |
| C32 | S31 | O39 | 109.3° | 106.8° |
| C32 | S31 | N29 | 100.7° | 104.5° |
| C33 | C2 | O1 | 115.2° | 117.8° |
| C33 | C2 | C3 | 121.4° | 124.3° |
| O38 | S31 | O39 | 118.8° | 123.6° |
| O38 | S31 | N29 | 108.1° | 106.8° |
| O39 | S31 | N29 | 108.2° | 106.8° |
| S31 | N29 | C3 | 112.4° | 117.6° |
| S31 | N29 | C30 | 120.7° | 121.2° |
| O1 | C2 | C3 | 123.4° | 117.9° |
| C2 | O1 | H4 | 109.5° | 114.1° |
| C2 | C3 | N29 | 120.3° | 122.4° |
| C2 | C3 | C4 | 121.2° | 118.8° |
| C3 | N29 | C30 | 118.7° | 121.2° |
| N29 | C3 | C4 | 118.4° | 118.8° |
| N29 | C30 | H11 | 109.5° | 109.5° |
| N29 | C30 | H12 | 109.4° | 109.4° |
| N29 | C30 | H13 | 109.5° | 109.5° |
| C3 | C4 | N5 | 117.1° | 119.9° |
| C3 | C4 | O28 | 121.2° | 120.0° |
| N5 | C4 | O28 | 121.6° | 120.0° |
| C4 | N5 | C6 | 123.7° | 119.9° |
| C4 | N5 | H5 | 118.2° | 120.0° |
| N5 | C6 | N8 | 120.7° | 124.8° |
| N5 | C6 | S7 | 123.9° | 124.8° |
| C6 | N5 | H5 | 118.1° | 120.0° |
| N8 | C6 | S7 | 115.4° | 110.3° |
| C6 | N8 | C9 | 110.3° | 117.1° |
| C6 | S7 | C14 | 88.6° | 90.4° |
| N8 | C9 | C10 | 117.5° | 122.9° |
| N8 | C9 | C14 | 115.6° | 114.3° |
| F11 | C10 | C9 | 112.3° | 109.5° |
| F11 | C10 | F12 | 106.9° | 109.5° |
| F11 | C10 | F13 | 107.1° | 109.4° |
| C10 | C9 | C14 | 126.9° | 122.8° |
| C9 | C10 | F12 | 112.3° | 109.5° |
| C9 | C10 | F13 | 112.1° | 109.5° |
| C9 | C14 | S7 | 110.1° | 107.9° |
| C9 | C14 | C15 | 131.2° | 126.0° |
| F12 | C10 | F13 | 105.7° | 109.5° |
| S7 | C14 | C15 | 118.6° | 126.1° |
| C14 | C15 | C19 | 121.0° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C19 | C15 | C16 | 119.4° | 120.0° |
| C15 | C19 | C20 | 120.7° | 120.0° |
| C15 | C19 | H7 | 119.6° | 120.0° |
| C15 | C16 | C17 | 119.0° | 119.9° |
| C15 | C16 | H6 | 120.5° | 120.0° |
| C19 | C20 | C21 | 120.6° | 120.1° |
| C19 | C20 | H1 | 119.7° | 120.0° |
| C20 | C19 | H7 | 119.6° | 120.0° |
| C16 | C17 | C21 | 123.2° | 120.0° |
| C16 | C17 | F18 | 117.7° | 120.0° |
| C17 | C16 | H6 | 120.5° | 120.0° |
| C20 | C21 | C17 | 117.0° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | H1 | 119.7° | 120.0° |
| C21 | C17 | F18 | 119.1° | 120.0° |
| C17 | C21 | C22 | 123.0° | 119.9° |
| C21 | C22 | C27 | 120.9° | 120.1° |
| C21 | C22 | C23 | 120.9° | 120.2° |
| C27 | C22 | C23 | 118.2° | 119.7° |
| C22 | C27 | C26 | 120.7° | 119.9° |
| C22 | C27 | H10 | 119.7° | 120.1° |
| C22 | C23 | C24 | 120.6° | 119.9° |
| C22 | C23 | H8 | 119.7° | 120.0° |
| C27 | C26 | C25 | 120.4° | 120.1° |
| C27 | C26 | H3 | 119.8° | 120.0° |
| C26 | C27 | H10 | 119.6° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C23 | C24 | H2 | 119.8° | 120.0° |
| C24 | C23 | H8 | 119.7° | 120.1° |
| C26 | C25 | C24 | 119.7° | 120.3° |
| C25 | C26 | H3 | 119.8° | 119.9° |
| C26 | C25 | H9 | 120.2° | 119.9° |
| C25 | C24 | H2 | 119.8° | 119.9° |
| C24 | C25 | H9 | 120.1° | 119.9° |
| H11 | C30 | H12 | 109.5° | 109.5° |
| H11 | C30 | H13 | 109.4° | 109.5° |
| H12 | C30 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C36 | C37 | H16 | 180.0° | 179.4° |
| C36 | C35 | C34 | H15 | 180.0° | 180.0° |
| C35 | C36 | C37 | C32 | 0.1° | 1.1° |
| C36 | C35 | C34 | C33 | 0.1° | 0.0° |
| C36 | C35 | C34 | H14 | 179.9° | 180.0° |
| C35 | C36 | C37 | H17 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 0.0° | 0.6° |
| C36 | C37 | C32 | H17 | 180.0° | 178.9° |
| C36 | C37 | C32 | C33 | 0.2° | 1.1° |
| C36 | C37 | C32 | S31 | 175.9° | 179.5° |
| C37 | C36 | C35 | H15 | 180.0° | 179.4° |
| C35 | C34 | C33 | H14 | 180.0° | 180.0° |
| C35 | C34 | C33 | C32 | 0.2° | 0.0° |
| C35 | C34 | C33 | C2 | 179.9° | 179.4° |
| C34 | C35 | C36 | H16 | 180.0° | 180.0° |
| C37 | C32 | C33 | C34 | 0.3° | 0.5° |
| C37 | C32 | C33 | S31 | 176.3° | 179.5° |
| C37 | C32 | C33 | C2 | 180.0° | 179.9° |
| C37 | C32 | S31 | O38 | 104.1° | 42.8° |
| C37 | C32 | S31 | O39 | 28.2° | 91.2° |
| C37 | C32 | S31 | N29 | 142.0° | 155.8° |
| C32 | C37 | C36 | H16 | 179.9° | 179.5° |
| C34 | C33 | C32 | C2 | 179.6° | 179.4° |
| C34 | C33 | C32 | S31 | 176.0° | 180.0° |
| C34 | C33 | C2 | O1 | 28.7° | 16.5° |
| C34 | C33 | C2 | C3 | 152.5° | 163.8° |
| C33 | C34 | C35 | H15 | 179.9° | 180.0° |
| C33 | C32 | S31 | O38 | 79.6° | 137.7° |
| C33 | C32 | S31 | O39 | 148.2° | 88.3° |
| C33 | C32 | S31 | N29 | 34.4° | 24.7° |
| C32 | C33 | C2 | O1 | 151.7° | 164.2° |
| C32 | C33 | C2 | C3 | 27.2° | 15.5° |
| C32 | C33 | C34 | H14 | 179.8° | 180.0° |
| C33 | C32 | C37 | H17 | 179.8° | 179.9° |
| S31 | C32 | C33 | C2 | 3.6° | 0.6° |
| C32 | S31 | O38 | O39 | 127.2° | 124.3° |
| C32 | S31 | O38 | N29 | 109.1° | 111.4° |
| C32 | S31 | O39 | N29 | 108.7° | 111.4° |
| C32 | S31 | N29 | C3 | 56.3° | 38.9° |
| C32 | S31 | N29 | C30 | 155.7° | 141.0° |
| S31 | C32 | C37 | H17 | 4.0° | 0.6° |
| C33 | C2 | O1 | C3 | 178.8° | 179.7° |
| C33 | C2 | C3 | N29 | 2.4° | 0.0° |
| C33 | C2 | C3 | C4 | 177.5° | 180.0° |
| C33 | C2 | O1 | H4 | 180.0° | 0.2° |
| C2 | C33 | C34 | H14 | 0.1° | 0.6° |
| O38 | S31 | O39 | N29 | 123.6° | 124.3° |
| O38 | S31 | N29 | C3 | 59.3° | 151.9° |
| O38 | S31 | N29 | C30 | 88.7° | 28.0° |
| O39 | S31 | N29 | C3 | 170.8° | 74.1° |
| O39 | S31 | N29 | C30 | 41.1° | 106.0° |
| S31 | N29 | C3 | C2 | 43.3° | 30.2° |
| S31 | N29 | C3 | C30 | 148.7° | 180.0° |
| S31 | N29 | C3 | C4 | 132.0° | 149.8° |
| S31 | N29 | C30 | H11 | 0.0° | 180.0° |
| S31 | N29 | C30 | H12 | 120.0° | 60.0° |
| S31 | N29 | C30 | H13 | 120.0° | 60.0° |
| O1 | C2 | C3 | N29 | 176.3° | 179.7° |
| O1 | C2 | C3 | C4 | 1.2° | 0.3° |
| C2 | C3 | N29 | C4 | 175.3° | 180.0° |
| C2 | C3 | N29 | C30 | 167.9° | 149.8° |
| C2 | C3 | C4 | N5 | 10.8° | 171.7° |
| C2 | C3 | C4 | O28 | 165.7° | 8.6° |
| C3 | C2 | O1 | H4 | 1.2° | 180.0° |
| N29 | C3 | C4 | N5 | 173.9° | 8.3° |
| N29 | C3 | C4 | O28 | 9.6° | 171.4° |
| C3 | N29 | C30 | H11 | 146.1° | 0.0° |
| C3 | N29 | C30 | H12 | 26.1° | 120.0° |
| C3 | N29 | C30 | H13 | 93.9° | 120.0° |
| C30 | N29 | C3 | C4 | 16.8° | 30.2° |
| N29 | C30 | H11 | H12 | 120.0° | 120.0° |
| N29 | C30 | H11 | H13 | 120.0° | 120.0° |
| N29 | C30 | H12 | H13 | 120.0° | 120.0° |
| C3 | C4 | N5 | O28 | 176.5° | 179.7° |
| C3 | C4 | N5 | C6 | 179.8° | 171.5° |
| C3 | C4 | N5 | H5 | 0.3° | 8.5° |
| C4 | N5 | C6 | H5 | 180.0° | 180.0° |
| C4 | N5 | C6 | N8 | 178.9° | 0.0° |
| C4 | N5 | C6 | S7 | 1.2° | 179.7° |
| O28 | C4 | N5 | C6 | 3.8° | 8.2° |
| O28 | C4 | N5 | H5 | 176.2° | 171.8° |
| N5 | C6 | N8 | S7 | 179.9° | 179.8° |
| N5 | C6 | N8 | C9 | 179.8° | 179.7° |
| N5 | C6 | S7 | C14 | 179.8° | 179.7° |
| C6 | N8 | C9 | C10 | 179.8° | 180.0° |
| C6 | N8 | C9 | C14 | 0.1° | 0.0° |
| N8 | C6 | S7 | C14 | 0.0° | 0.0° |
| N8 | C6 | N5 | H5 | 1.1° | 180.0° |
| S7 | C6 | N8 | C9 | 0.1° | 0.0° |
| C6 | S7 | C14 | C9 | 0.0° | 0.0° |
| C6 | S7 | C14 | C15 | 178.3° | 180.0° |
| S7 | C6 | N5 | H5 | 178.8° | 0.3° |
| N8 | C9 | C10 | F11 | 34.4° | 101.2° |
| N8 | C9 | C10 | C14 | 179.8° | 180.0° |
| N8 | C9 | C10 | F12 | 86.1° | 18.9° |
| N8 | C9 | C10 | F13 | 155.1° | 138.9° |
| N8 | C9 | C14 | S7 | 0.0° | 0.0° |
| N8 | C9 | C14 | C15 | 178.1° | 180.0° |
| F11 | C10 | C9 | F12 | 120.5° | 120.1° |
| F11 | C10 | C9 | F13 | 120.7° | 120.0° |
| F11 | C10 | C9 | C14 | 145.7° | 78.8° |
| F11 | C10 | F12 | F13 | 113.8° | 120.0° |
| C9 | C10 | F12 | F13 | 122.6° | 120.0° |
| C10 | C9 | C14 | S7 | 179.8° | 180.0° |
| C10 | C9 | C14 | C15 | 1.8° | 0.1° |
| C14 | C9 | C10 | F12 | 93.8° | 161.1° |
| C14 | C9 | C10 | F13 | 25.1° | 41.2° |
| C9 | C14 | S7 | C15 | 178.3° | 180.0° |
| C9 | C14 | C15 | C19 | 143.9° | 62.8° |
| C9 | C14 | C15 | C16 | 36.9° | 117.5° |
| S7 | C14 | C15 | C19 | 38.2° | 117.2° |
| S7 | C14 | C15 | C16 | 141.0° | 62.5° |
| C14 | C15 | C19 | C16 | 179.2° | 179.7° |
| C14 | C15 | C19 | C20 | 179.2° | 179.7° |
| C14 | C15 | C16 | C17 | 179.3° | 179.7° |
| C14 | C15 | C16 | H6 | 0.7° | 0.4° |
| C14 | C15 | C19 | H7 | 0.8° | 0.2° |
| C15 | C19 | C20 | H7 | 180.0° | 179.9° |
| C19 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C19 | C20 | C21 | 0.0° | 0.1° |
| C15 | C19 | C20 | H1 | 180.0° | 180.0° |
| C19 | C15 | C16 | H6 | 180.0° | 179.9° |
| C16 | C15 | C19 | C20 | 0.0° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C21 | 0.0° | 0.0° |
| C15 | C16 | C17 | F18 | 179.5° | 180.0° |
| C16 | C15 | C19 | H7 | 180.0° | 179.9° |
| C19 | C20 | C21 | H1 | 180.0° | 180.0° |
| C19 | C20 | C21 | C17 | 0.0° | 0.0° |
| C19 | C20 | C21 | C22 | 177.9° | 180.0° |
| C16 | C17 | C21 | C20 | 0.0° | 0.0° |
| C16 | C17 | C21 | F18 | 179.5° | 180.0° |
| C16 | C17 | C21 | C22 | 177.8° | 180.0° |
| C20 | C21 | C17 | C22 | 177.8° | 180.0° |
| C20 | C21 | C17 | F18 | 179.5° | 179.9° |
| C20 | C21 | C22 | C27 | 143.1° | 50.0° |
| C20 | C21 | C22 | C23 | 38.1° | 130.2° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C17 | C21 | C22 | C27 | 39.1° | 130.0° |
| C17 | C21 | C22 | C23 | 139.6° | 49.8° |
| C17 | C21 | C20 | H1 | 180.0° | 180.0° |
| C21 | C17 | C16 | H6 | 180.0° | 179.9° |
| F18 | C17 | C21 | C22 | 1.7° | 0.0° |
| F18 | C17 | C16 | H6 | 0.5° | 0.1° |
| C21 | C22 | C27 | C23 | 178.8° | 179.8° |
| C21 | C22 | C27 | C26 | 178.7° | 179.9° |
| C21 | C22 | C23 | C24 | 178.7° | 180.0° |
| C22 | C21 | C20 | H1 | 2.1° | 0.0° |
| C21 | C22 | C23 | H8 | 1.3° | 0.1° |
| C21 | C22 | C27 | H10 | 1.3° | 0.0° |
| C22 | C27 | C26 | H10 | 180.0° | 179.9° |
| C27 | C22 | C23 | C24 | 0.1° | 0.2° |
| C22 | C27 | C26 | C25 | 0.0° | 0.1° |
| C22 | C27 | C26 | H3 | 180.0° | 179.8° |
| C27 | C22 | C23 | H8 | 179.9° | 179.8° |
| C23 | C22 | C27 | C26 | 0.1° | 0.3° |
| C22 | C23 | C24 | H8 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H2 | 179.9° | 179.8° |
| C23 | C22 | C27 | H10 | 179.9° | 179.8° |
| C27 | C26 | C25 | H3 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.0° | 0.1° |
| C27 | C26 | C25 | H9 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C23 | C24 | C25 | H2 | 180.0° | 179.7° |
| C23 | C24 | C25 | H9 | 180.0° | 179.7° |
| C26 | C25 | C24 | H9 | 180.0° | 179.9° |
| C26 | C25 | C24 | H2 | 179.9° | 179.9° |
| C25 | C26 | C27 | H10 | 180.0° | 180.0° |
| C24 | C25 | C26 | H3 | 180.0° | 180.0° |
| C25 | C24 | C23 | H8 | 179.9° | 180.0° |
| H1 | C20 | C19 | H7 | 0.0° | 0.1° |
| H2 | C24 | C23 | H8 | 0.1° | 0.3° |
| H2 | C24 | C25 | H9 | 0.1° | 0.0° |
| H3 | C26 | C25 | H9 | 0.0° | 0.1° |
| H3 | C26 | C27 | H10 | 0.0° | 0.1° |
| H11 | C30 | H12 | H13 | 120.0° | 120.0° |
| H14 | C34 | C35 | H15 | 0.1° | 0.0° |
| H15 | C35 | C36 | H16 | 0.0° | 0.0° |
| H16 | C36 | C37 | H17 | 0.1° | 0.6° |
