8DI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.54Å | 1.58Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.55Å | |
| C11 | C14 | sing | 1.54Å | 1.55Å | |
| N09 | C10 | sing | 1.36Å | 1.43Å | Aromatic |
| N09 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C10 | N15 | doub | 1.30Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| N15 | C16 | sing | 1.36Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C05 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.48Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| N04 | S02 | sing | 1.66Å | 1.70Å | |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.32Å | |
| C18 | S02 | sing | 1.76Å | 1.81Å | |
| S02 | O01 | doub | 1.42Å | 1.42Å | |
| S02 | O03 | doub | 1.42Å | 1.42Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å | |
| N09 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 91.0° | 87.1° |
| C12 | C11 | C10 | 122.3° | 113.7° |
| C12 | C11 | C14 | 86.5° | 87.1° |
| C12 | C11 | H9 | 108.8° | 113.7° |
| C11 | C12 | H10 | 113.9° | 113.6° |
| C11 | C12 | H11 | 113.9° | 113.6° |
| C12 | C13 | C14 | 88.1° | 87.1° |
| C12 | C13 | H1 | 114.5° | 113.6° |
| C12 | C13 | H2 | 114.5° | 113.7° |
| C13 | C12 | H10 | 113.9° | 113.6° |
| C13 | C12 | H11 | 113.9° | 113.7° |
| C10 | C11 | C14 | 119.0° | 113.6° |
| C11 | C10 | N09 | 122.5° | 124.9° |
| C11 | C10 | N15 | 128.2° | 124.9° |
| C10 | C11 | H9 | 109.1° | 112.8° |
| C11 | C14 | C13 | 91.3° | 87.1° |
| C14 | C11 | H9 | 109.1° | 113.6° |
| C11 | C14 | H12 | 113.8° | 113.6° |
| C11 | C14 | H13 | 113.8° | 113.7° |
| C10 | N09 | C08 | 108.2° | 107.3° |
| N09 | C10 | N15 | 109.3° | 110.1° |
| C10 | N09 | H16 | 125.9° | 126.3° |
| N09 | C08 | C07 | 134.5° | 134.0° |
| N09 | C08 | C16 | 106.8° | 106.0° |
| C08 | N09 | H16 | 125.9° | 126.4° |
| C14 | C13 | H1 | 114.5° | 113.7° |
| C14 | C13 | H2 | 114.5° | 113.6° |
| C13 | C14 | H12 | 113.8° | 113.6° |
| C13 | C14 | H13 | 113.8° | 113.6° |
| C10 | N15 | C16 | 107.5° | 109.7° |
| C08 | C07 | C06 | 120.2° | 119.9° |
| C07 | C08 | C16 | 118.7° | 120.0° |
| C08 | C07 | H8 | 119.9° | 120.0° |
| C07 | C06 | C05 | 123.7° | 120.4° |
| C07 | C06 | H7 | 118.2° | 119.8° |
| C06 | C07 | H8 | 119.9° | 120.1° |
| C08 | C16 | N15 | 108.2° | 106.9° |
| C08 | C16 | C17 | 119.4° | 119.6° |
| C06 | C05 | C17 | 115.9° | 120.4° |
| C06 | C05 | N04 | 118.9° | 119.8° |
| C05 | C06 | H7 | 118.2° | 119.8° |
| N15 | C16 | C17 | 132.3° | 133.5° |
| C16 | C17 | C05 | 122.0° | 119.7° |
| C16 | C17 | H3 | 119.0° | 120.2° |
| C17 | C05 | N04 | 125.2° | 119.8° |
| C05 | C17 | H3 | 119.0° | 120.1° |
| C05 | N04 | S02 | 135.2° | 120.1° |
| C05 | N04 | H15 | 102.7° | 120.0° |
| C20 | C21 | C22 | 118.3° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.1° |
| C21 | C20 | H4 | 119.9° | 119.9° |
| C20 | C21 | H5 | 120.9° | 120.0° |
| C21 | C22 | C23 | 118.5° | 119.9° |
| C22 | C21 | H5 | 120.9° | 120.0° |
| C21 | C22 | H6 | 120.8° | 120.0° |
| C20 | C19 | C18 | 125.3° | 120.0° |
| C19 | C20 | H4 | 119.9° | 120.0° |
| C20 | C19 | H14 | 117.4° | 120.0° |
| C22 | C23 | C18 | 128.0° | 120.0° |
| C22 | C23 | F24 | 114.1° | 120.0° |
| C23 | C22 | H6 | 120.8° | 120.0° |
| N04 | S02 | C18 | 113.6° | 107.2° |
| N04 | S02 | O01 | 106.6° | 106.4° |
| N04 | S02 | O03 | 107.0° | 106.4° |
| S02 | N04 | H15 | 102.7° | 119.9° |
| C19 | C18 | C23 | 109.8° | 119.9° |
| C19 | C18 | S02 | 125.9° | 120.0° |
| C18 | C19 | H14 | 117.3° | 120.0° |
| C18 | C23 | F24 | 117.9° | 120.0° |
| C23 | C18 | S02 | 124.3° | 120.0° |
| C18 | S02 | O01 | 105.8° | 106.4° |
| C18 | S02 | O03 | 107.2° | 106.4° |
| O01 | S02 | O03 | 116.8° | 123.2° |
| H1 | C13 | H2 | 109.5° | 112.8° |
| H10 | C12 | H11 | 109.5° | 112.9° |
| H12 | C14 | H13 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H10 | 116.7° | 114.5° |
| C11 | C12 | C13 | H11 | 116.8° | 114.6° |
| C12 | C11 | C10 | C14 | 105.5° | 97.5° |
| C12 | C11 | C10 | H9 | 128.5° | 131.3° |
| C12 | C11 | C14 | H9 | 108.7° | 114.6° |
| C12 | C11 | C10 | N09 | 97.9° | 12.2° |
| C11 | C12 | C13 | C14 | 13.4° | 25.4° |
| C12 | C11 | C10 | N15 | 80.9° | 167.4° |
| C11 | C12 | C13 | H1 | 129.6° | 89.2° |
| C11 | C12 | C13 | H2 | 102.8° | 140.0° |
| C11 | C12 | H10 | H11 | 128.8° | 131.2° |
| C12 | C11 | C14 | H12 | 130.1° | 139.9° |
| C12 | C11 | C14 | H13 | 103.6° | 89.1° |
| C13 | C12 | C11 | C10 | 109.0° | 139.9° |
| C12 | C13 | C14 | H1 | 116.2° | 114.5° |
| C12 | C13 | C14 | H2 | 116.2° | 114.7° |
| C12 | C13 | H1 | H2 | 130.2° | 131.3° |
| C13 | C12 | C11 | H9 | 122.4° | 89.1° |
| C13 | C12 | H10 | H11 | 128.8° | 131.3° |
| C12 | C13 | C14 | H12 | 130.5° | 140.0° |
| C12 | C13 | C14 | H13 | 103.2° | 89.2° |
| C10 | C11 | C14 | H9 | 126.0° | 130.8° |
| C11 | C10 | N09 | N15 | 179.0° | 179.6° |
| C11 | C10 | N09 | C08 | 179.7° | 179.7° |
| C10 | C11 | C14 | C13 | 112.0° | 140.0° |
| C11 | C10 | N15 | C16 | 179.8° | 180.0° |
| C10 | C11 | C12 | H10 | 134.3° | 25.4° |
| C10 | C11 | C12 | H11 | 7.8° | 105.4° |
| C10 | C11 | C14 | H12 | 4.8° | 105.5° |
| C10 | C11 | C14 | H13 | 131.1° | 25.5° |
| C11 | C10 | N09 | H16 | 0.3° | 0.3° |
| C14 | C11 | C10 | N09 | 156.6° | 85.4° |
| C11 | C14 | C13 | H12 | 116.8° | 114.6° |
| C11 | C14 | C13 | H13 | 116.8° | 114.6° |
| C14 | C11 | C10 | N15 | 24.7° | 95.1° |
| C11 | C14 | C13 | H1 | 129.8° | 89.1° |
| C11 | C14 | C13 | H2 | 102.6° | 140.1° |
| C14 | C11 | C12 | H10 | 103.3° | 89.1° |
| C14 | C11 | C12 | H11 | 130.2° | 140.0° |
| C11 | C14 | H12 | H13 | 128.6° | 131.3° |
| C10 | N09 | C08 | H16 | 180.0° | 180.0° |
| C10 | N09 | C08 | C07 | 179.9° | 179.8° |
| C10 | N09 | C08 | C16 | 0.3° | 0.2° |
| N09 | C10 | N15 | C16 | 0.9° | 0.3° |
| N09 | C10 | C11 | H9 | 30.6° | 143.5° |
| C08 | N09 | C10 | N15 | 0.8° | 0.1° |
| N09 | C08 | C07 | C16 | 179.8° | 179.5° |
| N09 | C08 | C07 | C06 | 179.8° | 179.5° |
| N09 | C08 | C16 | N15 | 0.2° | 0.4° |
| N09 | C08 | C16 | C17 | 179.8° | 179.6° |
| N09 | C08 | C07 | H8 | 0.2° | 0.4° |
| C14 | C13 | H1 | H2 | 130.1° | 131.2° |
| C13 | C14 | C11 | H9 | 122.0° | 89.2° |
| C14 | C13 | C12 | H10 | 103.3° | 89.1° |
| C14 | C13 | C12 | H11 | 130.2° | 140.0° |
| C13 | C14 | H12 | H13 | 128.6° | 131.2° |
| C10 | N15 | C16 | C08 | 0.7° | 0.5° |
| C10 | N15 | C16 | C17 | 179.4° | 179.6° |
| N15 | C10 | C11 | H9 | 150.6° | 36.1° |
| N15 | C10 | N09 | H16 | 179.2° | 179.9° |
| C08 | C07 | C06 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.6° | 0.1° |
| C07 | C08 | C16 | N15 | 179.6° | 180.0° |
| C07 | C08 | C16 | C17 | 0.3° | 0.0° |
| C08 | C07 | C06 | H7 | 179.4° | 179.9° |
| C07 | C08 | N09 | H16 | 0.1° | 0.2° |
| C06 | C07 | C08 | C16 | 0.0° | 0.1° |
| C07 | C06 | C05 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | C17 | 0.8° | 0.0° |
| C07 | C06 | C05 | N04 | 178.7° | 180.0° |
| C08 | C16 | N15 | C17 | 179.9° | 180.0° |
| C08 | C16 | C17 | C05 | 0.0° | 0.0° |
| C08 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C08 | C07 | H8 | 180.0° | 180.0° |
| C16 | C08 | N09 | H16 | 179.7° | 179.8° |
| C06 | C05 | C17 | C16 | 0.5° | 0.0° |
| C06 | C05 | C17 | N04 | 177.7° | 180.0° |
| C06 | C05 | N04 | S02 | 70.4° | 46.4° |
| C06 | C05 | C17 | H3 | 179.5° | 180.0° |
| C05 | C06 | C07 | H8 | 179.4° | 180.0° |
| C06 | C05 | N04 | H15 | 166.5° | 133.6° |
| N15 | C16 | C17 | C05 | 179.9° | 180.0° |
| N15 | C16 | C17 | H3 | 0.1° | 0.0° |
| C16 | C17 | C05 | H3 | 180.0° | 180.0° |
| C16 | C17 | C05 | N04 | 178.2° | 180.0° |
| C17 | C05 | N04 | S02 | 111.9° | 133.6° |
| C17 | C05 | C06 | H7 | 179.2° | 179.9° |
| C17 | C05 | N04 | H15 | 11.2° | 46.4° |
| C05 | N04 | S02 | H15 | 123.2° | 180.0° |
| C05 | N04 | S02 | C18 | 39.5° | 61.5° |
| C05 | N04 | S02 | O01 | 155.7° | 175.1° |
| C05 | N04 | S02 | O03 | 78.6° | 51.9° |
| N04 | C05 | C17 | H3 | 1.8° | 0.0° |
| N04 | C05 | C06 | H7 | 1.3° | 0.0° |
| C20 | C21 | C22 | H5 | 180.0° | 179.9° |
| C21 | C20 | C19 | H4 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.2° |
| C20 | C21 | C22 | H6 | 179.6° | 180.0° |
| C21 | C20 | C19 | H14 | 179.7° | 179.7° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C22 | C23 | H6 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.4° | 0.3° |
| C21 | C22 | C23 | F24 | 179.6° | 180.0° |
| C22 | C21 | C20 | H4 | 179.7° | 179.7° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 0.2° | 0.5° |
| C20 | C19 | C18 | S02 | 179.9° | 180.0° |
| C19 | C20 | C21 | H5 | 179.7° | 180.0° |
| C22 | C23 | C18 | C19 | 0.3° | 0.6° |
| C22 | C23 | C18 | F24 | 180.0° | 179.7° |
| C22 | C23 | C18 | S02 | 180.0° | 180.0° |
| C23 | C22 | C21 | H5 | 179.6° | 180.0° |
| N04 | S02 | C18 | C19 | 64.9° | 115.5° |
| N04 | S02 | C18 | C23 | 115.4° | 65.0° |
| N04 | S02 | C18 | O01 | 116.6° | 113.6° |
| N04 | S02 | C18 | O03 | 118.0° | 113.5° |
| N04 | S02 | O01 | O03 | 119.5° | 122.9° |
| C19 | C18 | C23 | S02 | 179.7° | 179.4° |
| C19 | C18 | C23 | F24 | 179.7° | 179.8° |
| C19 | C18 | S02 | O01 | 178.5° | 130.9° |
| C19 | C18 | S02 | O03 | 53.1° | 2.1° |
| C18 | C19 | C20 | H4 | 179.7° | 179.9° |
| C23 | C18 | S02 | O01 | 1.2° | 48.6° |
| C23 | C18 | S02 | O03 | 126.6° | 178.5° |
| C18 | C23 | C22 | H6 | 179.6° | 179.7° |
| C23 | C18 | C19 | H14 | 179.8° | 179.4° |
| F24 | C23 | C18 | S02 | 0.0° | 0.3° |
| F24 | C23 | C22 | H6 | 0.4° | 0.0° |
| C18 | S02 | O01 | O03 | 119.2° | 123.0° |
| S02 | C18 | C19 | H14 | 0.1° | 0.0° |
| C18 | S02 | N04 | H15 | 162.7° | 118.4° |
| O01 | S02 | N04 | H15 | 81.2° | 4.9° |
| O03 | S02 | N04 | H15 | 44.5° | 128.1° |
| H1 | C13 | C12 | H10 | 12.8° | 156.3° |
| H1 | C13 | C12 | H11 | 113.6° | 25.4° |
| H1 | C13 | C14 | H12 | 113.4° | 25.5° |
| H1 | C13 | C14 | H13 | 12.9° | 156.3° |
| H2 | C13 | C12 | H10 | 140.5° | 25.5° |
| H2 | C13 | C12 | H11 | 14.0° | 105.4° |
| H2 | C13 | C14 | H12 | 14.2° | 105.4° |
| H2 | C13 | C14 | H13 | 140.6° | 25.5° |
| H4 | C20 | C21 | H5 | 0.3° | 0.4° |
| H4 | C20 | C19 | H14 | 0.3° | 0.0° |
| H5 | C21 | C22 | H6 | 0.4° | 0.0° |
| H7 | C06 | C07 | H8 | 0.6° | 0.0° |
| H9 | C11 | C12 | H10 | 5.6° | 156.3° |
| H9 | C11 | C12 | H11 | 120.9° | 25.5° |
| H9 | C11 | C14 | H12 | 121.2° | 25.3° |
| H9 | C11 | C14 | H13 | 5.2° | 156.2° |
