T70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | S04 | sing | 1.76Å | 1.69Å | Aromatic |
| C30 | C29 | doub | 1.34Å | 1.41Å | Aromatic |
| S04 | C31 | sing | 1.71Å | 1.69Å | Aromatic |
| C29 | N09 | sing | 1.40Å | 1.45Å | |
| C29 | N13 | sing | 1.32Å | 1.36Å | Aromatic |
| N09 | S03 | sing | 1.66Å | 1.71Å | |
| C31 | N13 | doub | 1.29Å | 1.34Å | Aromatic |
| O07 | S03 | doub | 1.42Å | 1.65Å | |
| F05 | C20 | sing | 1.35Å | 1.36Å | |
| S03 | O08 | doub | 1.42Å | 1.65Å | |
| S03 | C14 | sing | 1.76Å | 1.82Å | |
| C20 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| CL02 | C27 | sing | 1.74Å | 1.78Å | |
| C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | O06 | sing | 1.36Å | 1.41Å | |
| C21 | CL01 | sing | 1.74Å | 1.79Å | |
| C23 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | O06 | sing | 1.36Å | 1.40Å | |
| C15 | C18 | sing | 1.48Å | 1.53Å | |
| C26 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C26 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.33Å | Aromatic |
| C24 | N10 | sing | 1.35Å | 1.31Å | Aromatic |
| C24 | N12 | sing | 1.39Å | 1.45Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| N09 | H11 | sing | 0.97Å | 1.00Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S04 | C30 | C29 | 104.8° | 107.9° |
| C30 | S04 | C31 | 97.5° | 90.3° |
| S04 | C30 | H9 | 127.6° | 126.0° |
| C30 | C29 | N09 | 122.6° | 122.8° |
| C30 | C29 | N13 | 114.6° | 114.3° |
| C29 | C30 | H9 | 127.6° | 126.1° |
| S04 | C31 | N13 | 106.8° | 110.2° |
| S04 | C31 | H10 | 126.6° | 124.8° |
| N09 | C29 | N13 | 122.8° | 122.8° |
| C29 | N09 | S03 | 120.3° | 120.0° |
| C29 | N09 | H11 | 106.7° | 120.0° |
| C29 | N13 | C31 | 116.3° | 117.1° |
| N09 | S03 | O07 | 110.0° | 106.4° |
| N09 | S03 | O08 | 109.5° | 106.4° |
| N09 | S03 | C14 | 110.5° | 107.2° |
| S03 | N09 | H11 | 106.7° | 120.0° |
| N13 | C31 | H10 | 126.6° | 124.9° |
| O07 | S03 | O08 | 108.0° | 123.2° |
| O07 | S03 | C14 | 109.5° | 106.4° |
| F05 | C20 | C14 | 120.0° | 120.0° |
| F05 | C20 | C22 | 119.9° | 120.0° |
| O08 | S03 | C14 | 109.3° | 106.4° |
| S03 | C14 | C20 | 120.4° | 120.0° |
| S03 | C14 | C19 | 119.7° | 119.9° |
| C14 | C20 | C22 | 120.1° | 120.1° |
| C20 | C14 | C19 | 119.9° | 120.1° |
| C20 | C22 | C17 | 120.1° | 119.9° |
| C20 | C22 | H3 | 119.9° | 120.0° |
| C14 | C19 | C21 | 120.0° | 120.1° |
| C14 | C19 | H6 | 120.0° | 119.9° |
| C22 | C17 | C21 | 119.6° | 119.9° |
| C22 | C17 | O06 | 122.0° | 120.0° |
| C17 | C22 | H3 | 119.9° | 120.1° |
| CL02 | C27 | C28 | 120.2° | 119.9° |
| CL02 | C27 | C23 | 119.9° | 119.8° |
| C19 | C21 | C17 | 120.4° | 120.0° |
| C19 | C21 | CL01 | 120.0° | 120.0° |
| C21 | C19 | H6 | 120.0° | 120.0° |
| C27 | C28 | C25 | 119.9° | 120.3° |
| C28 | C27 | C23 | 119.9° | 120.2° |
| C27 | C28 | H5 | 120.0° | 119.9° |
| C28 | C25 | C16 | 120.2° | 120.1° |
| C25 | C28 | H5 | 120.0° | 119.8° |
| C28 | C25 | H8 | 119.9° | 120.0° |
| C27 | C23 | C15 | 120.3° | 119.9° |
| C27 | C23 | H7 | 119.9° | 120.1° |
| C25 | C16 | C15 | 119.7° | 119.8° |
| C25 | C16 | O06 | 120.3° | 120.1° |
| C16 | C25 | H8 | 119.9° | 119.9° |
| C21 | C17 | O06 | 118.4° | 120.1° |
| C17 | C21 | CL01 | 119.6° | 120.0° |
| C17 | O06 | C16 | 113.5° | 118.1° |
| C23 | C15 | C16 | 119.9° | 119.7° |
| C23 | C15 | C18 | 118.9° | 120.2° |
| C15 | C23 | H7 | 119.9° | 120.1° |
| C15 | C16 | O06 | 120.0° | 120.1° |
| C16 | C15 | C18 | 121.2° | 120.1° |
| C15 | C18 | C26 | 126.5° | 126.3° |
| C15 | C18 | C24 | 127.8° | 126.4° |
| C18 | C26 | N11 | 106.4° | 108.2° |
| C26 | C18 | C24 | 105.7° | 107.3° |
| C18 | C26 | H4 | 126.8° | 125.9° |
| C26 | N11 | N10 | 110.9° | 109.0° |
| N11 | C26 | H4 | 126.8° | 125.9° |
| C18 | C24 | N10 | 106.6° | 107.3° |
| C18 | C24 | N12 | 126.8° | 126.3° |
| N11 | N10 | C24 | 110.4° | 108.2° |
| N11 | N10 | H12 | 124.8° | 125.9° |
| N10 | C24 | N12 | 126.6° | 126.4° |
| C24 | N10 | H12 | 124.8° | 125.9° |
| C24 | N12 | H1 | 109.5° | 119.9° |
| C24 | N12 | H2 | 109.5° | 120.0° |
| H1 | N12 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S04 | C30 | C29 | H9 | 180.0° | 180.0° |
| S04 | C30 | C29 | N09 | 180.0° | 180.0° |
| S04 | C30 | C29 | N13 | 0.0° | 0.3° |
| C30 | S04 | C31 | N13 | 0.0° | 0.0° |
| C30 | S04 | C31 | H10 | 180.0° | 179.8° |
| C29 | C30 | S04 | C31 | 0.0° | 0.2° |
| C30 | C29 | N09 | N13 | 180.0° | 179.6° |
| C30 | C29 | N09 | S03 | 176.8° | 174.6° |
| C30 | C29 | N13 | C31 | 0.0° | 0.3° |
| C30 | C29 | N09 | H11 | 55.3° | 5.5° |
| S04 | C31 | N13 | C29 | 0.0° | 0.2° |
| S04 | C31 | N13 | H10 | 180.0° | 179.8° |
| C31 | S04 | C30 | H9 | 180.0° | 179.8° |
| C29 | N09 | S03 | H11 | 121.5° | 179.9° |
| N09 | C29 | N13 | C31 | 180.0° | 180.0° |
| C29 | N09 | S03 | O07 | 159.0° | 49.5° |
| C29 | N09 | S03 | O08 | 40.5° | 177.5° |
| C29 | N09 | S03 | C14 | 80.0° | 64.0° |
| N09 | C29 | C30 | H9 | 0.0° | 0.0° |
| N13 | C29 | N09 | S03 | 3.2° | 5.1° |
| N13 | C29 | C30 | H9 | 180.0° | 179.7° |
| C29 | N13 | C31 | H10 | 180.0° | 180.0° |
| N13 | C29 | N09 | H11 | 124.7° | 174.9° |
| N09 | S03 | O07 | O08 | 119.4° | 123.0° |
| N09 | S03 | O07 | C14 | 121.6° | 114.1° |
| N09 | S03 | O08 | C14 | 121.2° | 114.1° |
| N09 | S03 | C14 | C20 | 58.9° | 65.2° |
| N09 | S03 | C14 | C19 | 121.3° | 115.6° |
| O07 | S03 | O08 | C14 | 119.1° | 122.9° |
| O07 | S03 | C14 | C20 | 62.3° | 178.7° |
| O07 | S03 | C14 | C19 | 117.4° | 2.1° |
| O07 | S03 | N09 | H11 | 37.5° | 130.5° |
| F05 | C20 | C14 | S03 | 0.2° | 0.8° |
| F05 | C20 | C14 | C22 | 179.9° | 179.2° |
| F05 | C20 | C14 | C19 | 179.9° | 180.0° |
| F05 | C20 | C22 | C17 | 179.8° | 179.8° |
| F05 | C20 | C22 | H3 | 0.2° | 0.3° |
| O08 | S03 | C14 | C20 | 179.5° | 48.3° |
| O08 | S03 | C14 | C19 | 0.7° | 130.9° |
| O08 | S03 | N09 | H11 | 81.0° | 2.5° |
| S03 | C14 | C20 | C19 | 179.8° | 179.2° |
| S03 | C14 | C20 | C22 | 179.7° | 180.0° |
| S03 | C14 | C19 | C21 | 179.9° | 179.8° |
| S03 | C14 | C19 | H6 | 0.1° | 0.9° |
| C14 | S03 | N09 | H11 | 158.5° | 115.9° |
| C14 | C20 | C22 | C17 | 0.3° | 0.5° |
| C20 | C14 | C19 | C21 | 0.1° | 0.6° |
| C14 | C20 | C22 | H3 | 179.7° | 179.5° |
| C20 | C14 | C19 | H6 | 179.9° | 180.0° |
| C22 | C20 | C14 | C19 | 0.0° | 0.8° |
| C20 | C22 | C17 | H3 | 180.0° | 180.0° |
| C20 | C22 | C17 | C21 | 0.4° | 0.0° |
| C20 | C22 | C17 | O06 | 180.0° | 179.7° |
| C14 | C19 | C21 | H6 | 180.0° | 179.4° |
| C14 | C19 | C21 | C17 | 0.0° | 0.1° |
| C14 | C19 | C21 | CL01 | 180.0° | 179.9° |
| C22 | C17 | C21 | C19 | 0.3° | 0.2° |
| C22 | C17 | C21 | O06 | 179.6° | 179.8° |
| C22 | C17 | C21 | CL01 | 179.8° | 179.8° |
| C22 | C17 | O06 | C16 | 17.5° | 5.0° |
| CL02 | C27 | C28 | C23 | 180.0° | 179.8° |
| CL02 | C27 | C28 | C25 | 179.8° | 180.0° |
| CL02 | C27 | C23 | C15 | 179.9° | 179.7° |
| CL02 | C27 | C28 | H5 | 0.2° | 0.3° |
| CL02 | C27 | C23 | H7 | 0.1° | 0.2° |
| C19 | C21 | C17 | CL01 | 180.0° | 180.0° |
| C19 | C21 | C17 | O06 | 179.9° | 180.0° |
| C27 | C28 | C25 | H5 | 180.0° | 179.7° |
| C27 | C28 | C25 | C16 | 0.7° | 0.2° |
| C28 | C27 | C23 | C15 | 0.1° | 0.1° |
| C28 | C27 | C23 | H7 | 179.9° | 180.0° |
| C27 | C28 | C25 | H8 | 179.3° | 180.0° |
| C25 | C28 | C27 | C23 | 0.2° | 0.2° |
| C28 | C25 | C16 | H8 | 180.0° | 179.7° |
| C28 | C25 | C16 | C15 | 1.0° | 0.1° |
| C28 | C25 | C16 | O06 | 179.7° | 180.0° |
| C27 | C23 | C15 | H7 | 180.0° | 179.9° |
| C27 | C23 | C15 | C16 | 0.5° | 0.4° |
| C27 | C23 | C15 | C18 | 180.0° | 180.0° |
| C23 | C27 | C28 | H5 | 179.8° | 180.0° |
| C25 | C16 | O06 | C17 | 75.9° | 93.6° |
| C25 | C16 | C15 | C23 | 0.9° | 0.4° |
| C25 | C16 | C15 | O06 | 178.7° | 179.9° |
| C25 | C16 | C15 | C18 | 179.5° | 180.0° |
| C16 | C25 | C28 | H5 | 179.4° | 179.9° |
| C21 | C17 | O06 | C16 | 162.8° | 175.3° |
| C21 | C17 | C22 | H3 | 179.6° | 180.0° |
| C17 | C21 | C19 | H6 | 180.0° | 179.5° |
| O06 | C17 | C21 | CL01 | 0.1° | 0.0° |
| C17 | O06 | C16 | C15 | 105.4° | 86.3° |
| O06 | C17 | C22 | H3 | 0.0° | 0.3° |
| CL01 | C21 | C19 | H6 | 0.0° | 0.6° |
| C23 | C15 | C16 | C18 | 179.5° | 179.6° |
| C23 | C15 | C16 | O06 | 179.7° | 179.7° |
| C23 | C15 | C18 | C26 | 38.7° | 65.3° |
| C23 | C15 | C18 | C24 | 140.6° | 114.6° |
| C16 | C15 | C18 | C26 | 140.9° | 115.1° |
| C16 | C15 | C18 | C24 | 39.9° | 65.0° |
| C16 | C15 | C23 | H7 | 179.5° | 179.7° |
| C15 | C16 | C25 | H8 | 179.0° | 179.7° |
| O06 | C16 | C15 | C18 | 0.8° | 0.1° |
| O06 | C16 | C25 | H8 | 0.2° | 0.2° |
| C15 | C18 | C26 | C24 | 179.4° | 179.9° |
| C15 | C18 | C26 | N11 | 179.6° | 179.7° |
| C15 | C18 | C24 | N10 | 179.7° | 179.9° |
| C15 | C18 | C24 | N12 | 0.6° | 0.3° |
| C15 | C18 | C26 | H4 | 0.4° | 0.1° |
| C18 | C15 | C23 | H7 | 0.0° | 0.1° |
| C18 | C26 | N11 | H4 | 180.0° | 179.8° |
| C18 | C26 | N11 | N10 | 0.0° | 0.4° |
| C26 | C18 | C24 | N10 | 0.4° | 0.0° |
| C26 | C18 | C24 | N12 | 180.0° | 179.8° |
| N11 | C26 | C18 | C24 | 0.2° | 0.2° |
| C26 | N11 | N10 | C24 | 0.2° | 0.4° |
| C26 | N11 | N10 | H12 | 179.8° | 179.6° |
| C18 | C24 | N10 | N11 | 0.3° | 0.2° |
| C18 | C24 | N10 | N12 | 179.7° | 179.8° |
| C18 | C24 | N12 | H1 | 180.0° | 179.7° |
| C18 | C24 | N12 | H2 | 60.0° | 0.0° |
| C24 | C18 | C26 | H4 | 179.8° | 180.0° |
| C18 | C24 | N10 | H12 | 179.7° | 179.7° |
| N11 | N10 | C24 | H12 | 180.0° | 179.9° |
| N11 | N10 | C24 | N12 | 180.0° | 180.0° |
| N10 | N11 | C26 | H4 | 180.0° | 179.9° |
| N10 | C24 | N12 | H1 | 0.4° | 0.0° |
| N10 | C24 | N12 | H2 | 120.4° | 179.7° |
| C24 | N12 | H1 | H2 | 120.0° | 179.7° |
| N12 | C24 | N10 | H12 | 0.0° | 0.1° |
| H5 | C28 | C25 | H8 | 0.7° | 0.3° |
