84I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| O9 | S7 | doub | 1.42Å | 1.56Å | |
| C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| O8 | S7 | doub | 1.42Å | 1.61Å | |
| S16 | C17 | sing | 1.81Å | 1.87Å | |
| S16 | C2 | sing | 1.76Å | 1.76Å | |
| S7 | N10 | sing | 1.66Å | 1.70Å | |
| S7 | C3 | sing | 1.76Å | 1.78Å | |
| C2 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.76Å | |
| C5 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | O14 | sing | 1.35Å | 1.40Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| O14 | C15 | sing | 1.45Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 108.4° | 109.4° |
| C18 | C19 | C20 | 118.4° | 119.9° |
| C18 | C19 | C24 | 122.3° | 120.0° |
| C19 | C18 | H10 | 109.7° | 109.4° |
| C19 | C18 | H11 | 109.8° | 109.5° |
| C18 | C17 | S16 | 110.3° | 109.5° |
| C18 | C17 | H8 | 109.2° | 109.5° |
| C18 | C17 | H9 | 109.3° | 109.5° |
| C17 | C18 | H10 | 109.7° | 109.5° |
| C17 | C18 | H11 | 109.7° | 109.5° |
| C19 | C20 | C21 | 121.9° | 120.0° |
| C20 | C19 | C24 | 119.2° | 120.0° |
| C19 | C20 | H16 | 119.1° | 120.0° |
| C20 | C21 | C22 | 118.6° | 120.0° |
| C20 | C21 | H15 | 120.7° | 120.0° |
| C21 | C20 | H16 | 119.0° | 120.0° |
| O9 | S7 | O8 | 110.8° | 123.2° |
| O9 | S7 | N10 | 111.9° | 106.4° |
| O9 | S7 | C3 | 113.8° | 106.4° |
| C19 | C24 | C23 | 119.0° | 120.0° |
| C19 | C24 | H12 | 120.5° | 120.0° |
| C21 | C22 | C23 | 120.2° | 119.9° |
| C21 | C22 | H14 | 119.9° | 120.1° |
| C22 | C21 | H15 | 120.7° | 120.0° |
| C24 | C23 | C22 | 121.0° | 120.0° |
| C23 | C24 | H12 | 120.5° | 120.0° |
| C24 | C23 | H13 | 119.5° | 120.0° |
| C22 | C23 | H13 | 119.5° | 120.0° |
| C23 | C22 | H14 | 119.9° | 120.0° |
| O8 | S7 | N10 | 105.5° | 106.4° |
| O8 | S7 | C3 | 111.4° | 106.4° |
| C17 | S16 | C2 | 105.9° | 103.0° |
| S16 | C17 | H8 | 109.3° | 109.5° |
| S16 | C17 | H9 | 109.2° | 109.4° |
| S16 | C2 | C3 | 124.2° | 119.9° |
| S16 | C2 | C1 | 114.5° | 119.9° |
| N10 | S7 | C3 | 102.9° | 107.2° |
| S7 | N10 | H6 | 109.5° | 120.0° |
| S7 | N10 | H7 | 109.4° | 120.0° |
| S7 | C3 | C2 | 122.3° | 119.9° |
| S7 | C3 | C4 | 117.0° | 119.9° |
| C3 | C2 | C1 | 121.3° | 120.2° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C2 | C1 | H5 | 119.5° | 120.0° |
| C3 | C4 | C5 | 122.0° | 120.1° |
| C3 | C4 | H1 | 119.0° | 119.9° |
| C1 | C6 | C5 | 119.2° | 119.8° |
| C1 | C6 | CL1 | 117.3° | 120.1° |
| C6 | C1 | H5 | 119.4° | 120.1° |
| C4 | C5 | C6 | 116.3° | 119.8° |
| C4 | C5 | C12 | 117.9° | 120.1° |
| C5 | C4 | H1 | 119.0° | 119.9° |
| C5 | C6 | CL1 | 123.4° | 120.1° |
| C6 | C5 | C12 | 125.8° | 120.1° |
| C5 | C12 | O14 | 122.4° | 120.0° |
| C5 | C12 | O13 | 118.5° | 120.0° |
| O14 | C12 | O13 | 118.9° | 120.0° |
| C12 | O14 | C15 | 124.1° | 117.0° |
| O14 | C15 | H2 | 109.5° | 109.5° |
| O14 | C15 | H3 | 109.5° | 109.5° |
| O14 | C15 | H4 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.4° | 109.5° |
| H6 | N10 | H7 | 109.5° | 120.0° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H10 | 119.8° | 119.9° |
| C19 | C18 | C17 | H11 | 119.8° | 120.0° |
| C18 | C19 | C20 | C24 | 176.6° | 179.7° |
| C18 | C19 | C20 | C21 | 179.0° | 179.7° |
| C18 | C19 | C24 | C23 | 178.3° | 180.0° |
| C19 | C18 | C17 | S16 | 174.8° | 180.0° |
| C19 | C18 | C17 | H8 | 65.0° | 60.0° |
| C19 | C18 | C17 | H9 | 54.7° | 60.0° |
| C19 | C18 | H10 | H11 | 120.5° | 120.0° |
| C18 | C19 | C24 | H12 | 1.7° | 0.1° |
| C18 | C19 | C20 | H16 | 1.0° | 0.0° |
| C17 | C18 | C19 | C20 | 78.0° | 90.3° |
| C17 | C18 | C19 | C24 | 98.4° | 90.0° |
| C18 | C17 | S16 | H8 | 120.1° | 120.0° |
| C18 | C17 | S16 | H9 | 120.1° | 120.0° |
| C18 | C17 | S16 | C2 | 167.9° | 180.0° |
| C18 | C17 | H8 | H9 | 119.6° | 120.0° |
| C17 | C18 | H10 | H11 | 120.5° | 120.1° |
| C19 | C20 | C21 | H16 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 2.1° | 0.5° |
| C20 | C19 | C24 | C23 | 1.9° | 0.3° |
| C20 | C19 | C18 | H10 | 41.8° | 149.8° |
| C20 | C19 | C18 | H11 | 162.2° | 29.7° |
| C20 | C19 | C24 | H12 | 178.2° | 179.8° |
| C19 | C20 | C21 | H15 | 177.9° | 179.7° |
| C21 | C20 | C19 | C24 | 2.4° | 0.5° |
| C20 | C21 | C22 | H15 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 1.3° | 0.3° |
| C20 | C21 | C22 | H14 | 178.7° | 179.7° |
| O9 | S7 | O8 | N10 | 121.3° | 122.9° |
| O9 | S7 | O8 | C3 | 127.8° | 123.0° |
| O9 | S7 | N10 | C3 | 122.6° | 113.5° |
| O9 | S7 | C3 | C2 | 72.4° | 178.6° |
| O9 | S7 | C3 | C4 | 116.5° | 1.2° |
| O9 | S7 | N10 | H6 | 180.0° | 96.5° |
| O9 | S7 | N10 | H7 | 60.0° | 83.6° |
| C19 | C24 | C23 | H12 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 1.1° | 0.0° |
| C24 | C19 | C18 | H10 | 141.7° | 29.9° |
| C24 | C19 | C18 | H11 | 21.4° | 150.0° |
| C19 | C24 | C23 | H13 | 178.9° | 180.0° |
| C24 | C19 | C20 | H16 | 177.6° | 179.7° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H14 | 180.0° | 180.0° |
| C21 | C22 | C23 | H13 | 179.2° | 180.0° |
| C22 | C21 | C20 | H16 | 177.9° | 179.7° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| C24 | C23 | C22 | H14 | 179.2° | 180.0° |
| C22 | C23 | C24 | H12 | 178.9° | 180.0° |
| C23 | C22 | C21 | H15 | 178.7° | 180.0° |
| O8 | S7 | N10 | C3 | 116.8° | 113.5° |
| O8 | S7 | C3 | C2 | 53.7° | 48.5° |
| O8 | S7 | C3 | C4 | 117.4° | 131.7° |
| O8 | S7 | N10 | H6 | 59.4° | 36.4° |
| O8 | S7 | N10 | H7 | 179.4° | 143.5° |
| C17 | S16 | C2 | C3 | 160.2° | 180.0° |
| C17 | S16 | C2 | C1 | 22.2° | 0.3° |
| S16 | C17 | H8 | H9 | 119.6° | 120.0° |
| S16 | C17 | C18 | H10 | 55.0° | 60.0° |
| S16 | C17 | C18 | H11 | 65.3° | 60.0° |
| S16 | C2 | C3 | S7 | 4.7° | 0.2° |
| S16 | C2 | C3 | C1 | 177.4° | 179.8° |
| S16 | C2 | C3 | C4 | 175.5° | 180.0° |
| S16 | C2 | C1 | C6 | 177.2° | 180.0° |
| S16 | C2 | C1 | H5 | 2.8° | 0.2° |
| C2 | S16 | C17 | H8 | 72.0° | 60.0° |
| C2 | S16 | C17 | H9 | 47.8° | 60.0° |
| N10 | S7 | C3 | C2 | 166.2° | 65.1° |
| N10 | S7 | C3 | C4 | 4.8° | 114.7° |
| S7 | N10 | H6 | H7 | 120.0° | 180.0° |
| S7 | C3 | C2 | C4 | 170.8° | 179.8° |
| S7 | C3 | C2 | C1 | 172.7° | 180.0° |
| S7 | C3 | C4 | C5 | 173.5° | 179.8° |
| S7 | C3 | C4 | H1 | 6.5° | 0.3° |
| C3 | S7 | N10 | H6 | 57.4° | 150.0° |
| C3 | S7 | N10 | H7 | 62.6° | 30.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C2 | C3 | C4 | H1 | 177.8° | 179.9° |
| C3 | C2 | C1 | H5 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.9° | 0.2° |
| C2 | C1 | C6 | H5 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | CL1 | 177.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | C12 | 178.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C1 | C6 | C5 | CL1 | 177.7° | 180.0° |
| C1 | C6 | C5 | C12 | 179.4° | 180.0° |
| C4 | C5 | C6 | C12 | 178.9° | 179.7° |
| C4 | C5 | C6 | CL1 | 177.2° | 179.7° |
| C4 | C5 | C12 | O14 | 6.1° | 0.3° |
| C4 | C5 | C12 | O13 | 169.0° | 179.8° |
| C6 | C5 | C12 | O14 | 174.9° | 180.0° |
| C6 | C5 | C12 | O13 | 9.9° | 0.0° |
| C6 | C5 | C4 | H1 | 179.0° | 179.7° |
| C5 | C6 | C1 | H5 | 179.2° | 179.7° |
| CL1 | C6 | C5 | C12 | 1.8° | 0.0° |
| CL1 | C6 | C1 | H5 | 3.0° | 0.2° |
| C5 | C12 | O14 | O13 | 175.1° | 179.9° |
| C5 | C12 | O14 | C15 | 155.9° | 180.0° |
| C12 | C5 | C4 | H1 | 2.0° | 0.1° |
| C12 | O14 | C15 | H2 | 180.0° | 180.0° |
| C12 | O14 | C15 | H3 | 60.0° | 60.0° |
| C12 | O14 | C15 | H4 | 60.0° | 60.0° |
| O13 | C12 | O14 | C15 | 19.2° | 0.1° |
| O14 | C15 | H2 | H3 | 120.1° | 120.0° |
| O14 | C15 | H2 | H4 | 120.0° | 120.0° |
| O14 | C15 | H3 | H4 | 120.0° | 120.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H8 | C17 | C18 | H10 | 175.1° | 179.9° |
| H8 | C17 | C18 | H11 | 54.8° | 60.0° |
| H9 | C17 | C18 | H10 | 65.1° | 59.9° |
| H9 | C17 | C18 | H11 | 174.6° | 180.0° |
| H12 | C24 | C23 | H13 | 1.1° | 0.1° |
| H13 | C23 | C22 | H14 | 0.9° | 0.0° |
| H14 | C22 | C21 | H15 | 1.3° | 0.0° |
| H15 | C21 | C20 | H16 | 2.1° | 0.0° |
