5DT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | N25 | sing | 1.47Å | 1.46Å | |
| F32 | C6 | sing | 1.35Å | 1.36Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| S11 | C1 | sing | 1.76Å | 1.78Å | |
| S11 | C21 | sing | 1.81Å | 1.82Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.51Å | 1.48Å | |
| C24 | C21 | sing | 1.53Å | 1.50Å | |
| N25 | C5 | sing | 1.40Å | 1.43Å | |
| C29 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | F13 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.81Å | |
| N10 | S7 | sing | 1.66Å | 1.74Å | |
| C3 | F12 | sing | 1.35Å | 1.36Å | |
| S7 | O9 | doub | 1.42Å | 1.55Å | |
| S7 | O8 | doub | 1.42Å | 1.53Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.08Å | 1.08Å | |
| C31 | H7 | sing | 1.08Å | 1.08Å | |
| C30 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å | |
| N25 | H12 | sing | 1.01Å | 1.00Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 121.2° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C17 | C18 | H17 | 119.6° | 120.0° |
| C18 | C17 | H18 | 119.4° | 120.0° |
| C17 | C16 | C15 | 118.9° | 120.0° |
| C16 | C17 | H18 | 119.4° | 120.0° |
| C17 | C16 | H19 | 120.5° | 120.0° |
| C18 | C19 | C20 | 118.3° | 120.0° |
| C18 | C19 | H16 | 120.9° | 120.0° |
| C19 | C18 | H17 | 119.7° | 120.0° |
| C16 | C15 | C20 | 119.0° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C15 | C16 | H19 | 120.6° | 120.0° |
| C19 | C20 | C15 | 121.9° | 120.0° |
| C19 | C20 | H15 | 119.0° | 120.0° |
| C20 | C19 | H16 | 120.9° | 120.0° |
| C20 | C15 | C14 | 121.0° | 120.0° |
| C15 | C20 | H15 | 119.1° | 120.0° |
| C15 | C14 | N25 | 112.9° | 109.5° |
| C15 | C14 | H13 | 108.6° | 109.5° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C14 | N25 | C5 | 120.0° | 111.0° |
| C14 | N25 | H12 | 106.7° | 111.0° |
| N25 | C14 | H13 | 108.6° | 109.5° |
| N25 | C14 | H14 | 108.6° | 109.4° |
| F32 | C6 | C1 | 118.9° | 120.1° |
| F32 | C6 | C5 | 119.2° | 120.0° |
| C27 | C28 | C29 | 121.9° | 120.0° |
| C28 | C27 | C26 | 118.5° | 120.0° |
| C27 | C28 | H5 | 119.1° | 120.0° |
| C28 | C27 | H6 | 120.7° | 120.0° |
| C28 | C29 | C24 | 115.7° | 120.0° |
| C28 | C29 | C31 | 119.6° | 120.0° |
| C29 | C28 | H5 | 119.1° | 120.0° |
| C27 | C26 | C30 | 120.5° | 120.0° |
| C26 | C27 | H6 | 120.8° | 120.0° |
| C27 | C26 | H9 | 119.8° | 120.0° |
| C1 | S11 | C21 | 94.5° | 103.0° |
| S11 | C1 | C6 | 118.0° | 120.0° |
| S11 | C1 | C2 | 120.5° | 120.1° |
| S11 | C21 | C24 | 107.9° | 109.5° |
| S11 | C21 | H1 | 109.9° | 109.5° |
| S11 | C21 | H2 | 109.9° | 109.5° |
| C1 | C6 | C5 | 121.9° | 119.9° |
| C6 | C1 | C2 | 121.5° | 119.9° |
| C6 | C5 | N25 | 116.4° | 120.0° |
| C6 | C5 | C4 | 116.5° | 120.0° |
| C29 | C24 | C21 | 115.6° | 109.5° |
| C24 | C29 | C31 | 124.7° | 120.0° |
| C29 | C24 | H3 | 107.9° | 109.4° |
| C29 | C24 | H4 | 108.0° | 109.5° |
| C24 | C21 | H1 | 109.9° | 109.4° |
| C24 | C21 | H2 | 109.9° | 109.5° |
| C21 | C24 | H3 | 107.9° | 109.5° |
| C21 | C24 | H4 | 107.9° | 109.5° |
| N25 | C5 | C4 | 127.0° | 120.0° |
| C5 | N25 | H12 | 106.8° | 111.0° |
| C29 | C31 | C30 | 118.9° | 119.9° |
| C29 | C31 | H7 | 120.5° | 120.0° |
| C26 | C30 | C31 | 120.7° | 120.0° |
| C26 | C30 | H8 | 119.7° | 120.0° |
| C30 | C26 | H9 | 119.8° | 120.0° |
| C1 | C2 | F13 | 120.9° | 119.9° |
| C1 | C2 | C3 | 118.4° | 120.1° |
| C5 | C4 | C3 | 120.8° | 120.1° |
| C5 | C4 | S7 | 122.8° | 120.0° |
| C30 | C31 | H7 | 120.6° | 120.0° |
| C31 | C30 | H8 | 119.6° | 120.0° |
| F13 | C2 | C3 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | F12 | 120.0° | 120.0° |
| C3 | C4 | S7 | 116.4° | 120.0° |
| C4 | C3 | F12 | 119.2° | 119.9° |
| C4 | S7 | N10 | 106.4° | 107.2° |
| C4 | S7 | O9 | 104.8° | 106.4° |
| C4 | S7 | O8 | 112.7° | 106.4° |
| N10 | S7 | O9 | 112.8° | 106.4° |
| N10 | S7 | O8 | 112.9° | 106.4° |
| S7 | N10 | H10 | 109.5° | 120.0° |
| S7 | N10 | H11 | 109.4° | 120.0° |
| O9 | S7 | O8 | 107.1° | 123.2° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H3 | C24 | H4 | 109.5° | 109.4° |
| H10 | N10 | H11 | 109.5° | 120.0° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.6° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C18 | C17 | C16 | H19 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.3° |
| C17 | C16 | C15 | H19 | 180.0° | 179.4° |
| C17 | C16 | C15 | C20 | 0.4° | 0.6° |
| C17 | C16 | C15 | C14 | 176.4° | 179.7° |
| C16 | C17 | C18 | H17 | 179.4° | 179.7° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.6° | 0.0° |
| C18 | C19 | C20 | H15 | 179.5° | 180.0° |
| C19 | C18 | C17 | H18 | 179.4° | 180.0° |
| C16 | C15 | C20 | C19 | 0.8° | 0.3° |
| C16 | C15 | C20 | C14 | 176.0° | 179.8° |
| C16 | C15 | C14 | N25 | 75.2° | 90.2° |
| C16 | C15 | C14 | H13 | 45.3° | 149.7° |
| C16 | C15 | C14 | H14 | 164.3° | 29.7° |
| C16 | C15 | C20 | H15 | 179.2° | 179.8° |
| C15 | C16 | C17 | H18 | 179.7° | 179.7° |
| C19 | C20 | C15 | H15 | 180.0° | 179.9° |
| C19 | C20 | C15 | C14 | 176.8° | 179.9° |
| C20 | C19 | C18 | H17 | 179.8° | 180.0° |
| C20 | C15 | C14 | N25 | 100.8° | 90.0° |
| C20 | C15 | C14 | H13 | 138.7° | 30.0° |
| C20 | C15 | C14 | H14 | 19.7° | 150.0° |
| C15 | C20 | C19 | H16 | 179.4° | 180.0° |
| C20 | C15 | C16 | H19 | 179.6° | 180.0° |
| C15 | C14 | N25 | H13 | 120.5° | 120.0° |
| C15 | C14 | N25 | H14 | 120.5° | 120.0° |
| C15 | C14 | N25 | C5 | 169.1° | 180.0° |
| C15 | C14 | N25 | H12 | 69.5° | 56.1° |
| C15 | C14 | H13 | H14 | 118.4° | 120.0° |
| C14 | C15 | C20 | H15 | 3.2° | 0.0° |
| C14 | C15 | C16 | H19 | 3.6° | 0.2° |
| C14 | N25 | C5 | C6 | 65.1° | 60.0° |
| C14 | N25 | C5 | H12 | 121.5° | 123.9° |
| C14 | N25 | C5 | C4 | 111.8° | 120.1° |
| N25 | C14 | H13 | H14 | 118.4° | 120.0° |
| F32 | C6 | C1 | S11 | 1.7° | 0.1° |
| F32 | C6 | C1 | C5 | 176.9° | 179.8° |
| F32 | C6 | C5 | N25 | 3.7° | 0.1° |
| F32 | C6 | C1 | C2 | 179.4° | 180.0° |
| F32 | C6 | C5 | C4 | 179.0° | 180.0° |
| C27 | C28 | C29 | H5 | 180.0° | 180.0° |
| C28 | C27 | C26 | H6 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 178.2° | 180.0° |
| C27 | C28 | C29 | C31 | 0.4° | 0.3° |
| C28 | C27 | C26 | C30 | 1.6° | 0.2° |
| C28 | C27 | C26 | H9 | 178.4° | 180.0° |
| C29 | C28 | C27 | C26 | 1.1° | 0.0° |
| C28 | C29 | C24 | C31 | 177.7° | 179.7° |
| C28 | C29 | C24 | C21 | 159.9° | 89.8° |
| C28 | C29 | C31 | C30 | 1.5° | 0.2° |
| C28 | C29 | C24 | H3 | 39.0° | 150.2° |
| C28 | C29 | C24 | H4 | 79.3° | 30.3° |
| C29 | C28 | C27 | H6 | 178.9° | 180.0° |
| C28 | C29 | C31 | H7 | 178.5° | 179.7° |
| C27 | C26 | C30 | H9 | 180.0° | 179.8° |
| C27 | C26 | C30 | C31 | 0.5° | 0.2° |
| C26 | C27 | C28 | H5 | 178.9° | 180.0° |
| C27 | C26 | C30 | H8 | 179.5° | 179.7° |
| S11 | C1 | C6 | C2 | 179.0° | 180.0° |
| S11 | C1 | C6 | C5 | 178.6° | 179.7° |
| C1 | S11 | C21 | C24 | 106.7° | 180.0° |
| S11 | C1 | C2 | F13 | 0.1° | 0.1° |
| S11 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | S11 | C21 | H1 | 133.5° | 60.1° |
| C1 | S11 | C21 | H2 | 13.1° | 60.0° |
| C21 | S11 | C1 | C6 | 104.8° | 90.0° |
| S11 | C21 | C24 | C29 | 136.9° | 180.0° |
| S11 | C21 | C24 | H1 | 119.8° | 120.0° |
| S11 | C21 | C24 | H2 | 119.7° | 120.0° |
| C21 | S11 | C1 | C2 | 76.3° | 89.9° |
| S11 | C21 | H1 | H2 | 120.7° | 120.0° |
| S11 | C21 | C24 | H3 | 16.0° | 60.0° |
| S11 | C21 | C24 | H4 | 102.2° | 59.9° |
| C1 | C6 | C5 | N25 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 2.1° | 0.2° |
| C6 | C1 | C2 | F13 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C5 | N25 | C4 | 177.0° | 179.9° |
| C5 | C6 | C1 | C2 | 2.4° | 0.2° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | S7 | 178.2° | 179.9° |
| C6 | C5 | N25 | H12 | 173.4° | 63.9° |
| C29 | C24 | C21 | H3 | 120.9° | 120.0° |
| C29 | C24 | C21 | H4 | 120.9° | 120.1° |
| C24 | C29 | C31 | C30 | 179.1° | 180.0° |
| C29 | C24 | C21 | H1 | 17.1° | 60.0° |
| C29 | C24 | C21 | H2 | 103.4° | 60.0° |
| C29 | C24 | H3 | H4 | 117.3° | 120.0° |
| C24 | C29 | C28 | H5 | 1.8° | 0.0° |
| C24 | C29 | C31 | H7 | 0.9° | 0.0° |
| C21 | C24 | C29 | C31 | 22.5° | 90.0° |
| C24 | C21 | H1 | H2 | 120.8° | 120.0° |
| C21 | C24 | H3 | H4 | 117.2° | 120.0° |
| N25 | C5 | C4 | C3 | 177.5° | 179.9° |
| N25 | C5 | C4 | S7 | 1.2° | 0.0° |
| C5 | N25 | C14 | H13 | 48.6° | 60.0° |
| C5 | N25 | C14 | H14 | 70.4° | 60.0° |
| C29 | C31 | C30 | C26 | 1.1° | 0.0° |
| C29 | C31 | C30 | H7 | 180.0° | 180.0° |
| C31 | C29 | C24 | H3 | 143.3° | 30.0° |
| C31 | C29 | C24 | H4 | 98.4° | 149.9° |
| C31 | C29 | C28 | H5 | 179.6° | 179.8° |
| C29 | C31 | C30 | H8 | 178.9° | 180.0° |
| C26 | C30 | C31 | H8 | 180.0° | 180.0° |
| C30 | C26 | C27 | H6 | 178.4° | 179.8° |
| C26 | C30 | C31 | H7 | 178.9° | 180.0° |
| C1 | C2 | F13 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.2° |
| C1 | C2 | C3 | F12 | 179.3° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C5 | C4 | C3 | S7 | 178.8° | 179.9° |
| C5 | C4 | S7 | N10 | 1.6° | 90.0° |
| C5 | C4 | C3 | F12 | 179.5° | 179.9° |
| C5 | C4 | S7 | O9 | 121.3° | 23.5° |
| C5 | C4 | S7 | O8 | 122.7° | 156.5° |
| C4 | C5 | N25 | H12 | 9.6° | 116.1° |
| C31 | C30 | C26 | H9 | 179.5° | 180.0° |
| F13 | C2 | C3 | C4 | 179.4° | 179.8° |
| F13 | C2 | C3 | F12 | 0.7° | 0.1° |
| C2 | C3 | C4 | F12 | 178.7° | 179.9° |
| C2 | C3 | C4 | S7 | 179.6° | 179.7° |
| C3 | C4 | S7 | N10 | 177.2° | 90.0° |
| C3 | C4 | S7 | O9 | 57.5° | 156.4° |
| C3 | C4 | S7 | O8 | 58.5° | 23.5° |
| C4 | S7 | N10 | O9 | 114.3° | 113.5° |
| C4 | S7 | N10 | O8 | 124.1° | 113.5° |
| S7 | C4 | C3 | F12 | 1.7° | 0.2° |
| C4 | S7 | O9 | O8 | 119.9° | 123.0° |
| C4 | S7 | N10 | H10 | 180.0° | 150.0° |
| C4 | S7 | N10 | H11 | 60.0° | 30.0° |
| N10 | S7 | O9 | O8 | 124.8° | 123.0° |
| S7 | N10 | H10 | H11 | 120.0° | 180.0° |
| O9 | S7 | N10 | H10 | 65.6° | 96.4° |
| O9 | S7 | N10 | H11 | 54.3° | 83.5° |
| O8 | S7 | N10 | H10 | 55.9° | 36.5° |
| O8 | S7 | N10 | H11 | 175.9° | 143.5° |
| H1 | C21 | C24 | H3 | 103.8° | 180.0° |
| H1 | C21 | C24 | H4 | 138.0° | 60.0° |
| H2 | C21 | C24 | H3 | 135.7° | 60.0° |
| H2 | C21 | C24 | H4 | 17.5° | 180.0° |
| H5 | C28 | C27 | H6 | 1.1° | 0.0° |
| H6 | C27 | C26 | H9 | 1.6° | 0.0° |
| H7 | C31 | C30 | H8 | 1.1° | 0.0° |
| H8 | C30 | C26 | H9 | 0.5° | 0.0° |
| H12 | N25 | C14 | H13 | 170.1° | 63.9° |
| H12 | N25 | C14 | H14 | 51.0° | 176.1° |
| H15 | C20 | C19 | H16 | 0.5° | 0.1° |
| H16 | C19 | C18 | H17 | 0.2° | 0.0° |
| H17 | C18 | C17 | H18 | 0.6° | 0.0° |
| H18 | C17 | C16 | H19 | 0.3° | 0.3° |
