84S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | O31 | doub | 1.21Å | 1.22Å | |
| C16 | N30 | sing | 1.35Å | 1.38Å | |
| N30 | C5 | sing | 1.40Å | 1.39Å | |
| C20 | N28 | sing | 1.47Å | 1.45Å | |
| N28 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| N28 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
| C5 | N23 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| N23 | C6 | doub | 1.33Å | 1.31Å | Aromatic |
| N22 | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N27 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C14 | sing | 1.49Å | 1.42Å | |
| C12 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | C10 | doub | 1.36Å | 1.34Å | Aromatic |
| C6 | N27 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.34Å | Aromatic |
| C10 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N27 | N26 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | C11 | doub | 1.36Å | 1.34Å | Aromatic |
| C13 | N29 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | N29 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N24 | doub | 1.32Å | 1.31Å | Aromatic |
| N26 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| N29 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.48Å | Aromatic |
| N24 | N25 | sing | 1.29Å | 1.37Å | Aromatic |
| C15 | C21 | sing | 1.51Å | 1.51Å | |
| C8 | N25 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | C21 | sing | 1.51Å | 1.48Å | |
| C21 | F32 | sing | 1.40Å | 1.35Å | |
| C21 | F33 | sing | 1.40Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N30 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C19 | 60.0° | 60.0° |
| C17 | C18 | C19 | 60.2° | 60.0° |
| C18 | C17 | H3 | 120.0° | 117.5° |
| C18 | C17 | H4 | 120.0° | 117.5° |
| C17 | C18 | H14 | 120.0° | 117.5° |
| C17 | C18 | H15 | 120.0° | 117.5° |
| C17 | C19 | C18 | 59.8° | 60.0° |
| C17 | C19 | C16 | 122.3° | 117.5° |
| C19 | C17 | H3 | 120.0° | 117.5° |
| C19 | C17 | H4 | 120.0° | 117.5° |
| C17 | C19 | H16 | 114.2° | 117.5° |
| C18 | C19 | C16 | 120.9° | 117.5° |
| C19 | C18 | H14 | 120.0° | 117.5° |
| C19 | C18 | H15 | 120.0° | 117.5° |
| C18 | C19 | H16 | 114.2° | 117.5° |
| C19 | C16 | O31 | 121.5° | 120.0° |
| C19 | C16 | N30 | 113.2° | 120.0° |
| C16 | C19 | H16 | 114.6° | 115.5° |
| O31 | C16 | N30 | 125.3° | 120.0° |
| C16 | N30 | C5 | 123.1° | 120.0° |
| C16 | N30 | H17 | 118.4° | 120.0° |
| N30 | C5 | N23 | 121.8° | 125.8° |
| N30 | C5 | C3 | 127.4° | 125.8° |
| C5 | N30 | H17 | 118.4° | 120.1° |
| C20 | N28 | C2 | 125.5° | 125.9° |
| C20 | N28 | N22 | 120.0° | 125.9° |
| N28 | C20 | H5 | 109.5° | 109.5° |
| N28 | C20 | H6 | 109.5° | 109.4° |
| N28 | C20 | H7 | 109.4° | 109.5° |
| C2 | N28 | N22 | 114.5° | 108.2° |
| N28 | C2 | C4 | 105.9° | 107.6° |
| N28 | C2 | H9 | 127.0° | 126.2° |
| N28 | N22 | C1 | 103.0° | 108.5° |
| N23 | C5 | C3 | 110.8° | 108.4° |
| C5 | N23 | C6 | 105.4° | 109.1° |
| C5 | C3 | N27 | 104.9° | 107.2° |
| C5 | C3 | H10 | 127.6° | 126.4° |
| C2 | C4 | C1 | 103.9° | 107.6° |
| C2 | C4 | C14 | 126.0° | 126.2° |
| C4 | C2 | H9 | 127.0° | 126.2° |
| N23 | C6 | N27 | 111.3° | 108.2° |
| N23 | C6 | C9 | 132.2° | 132.7° |
| N22 | C1 | C4 | 112.7° | 108.1° |
| N22 | C1 | H8 | 123.6° | 125.9° |
| C3 | N27 | C6 | 107.7° | 107.1° |
| C3 | N27 | N26 | 125.3° | 132.9° |
| N27 | C3 | H10 | 127.5° | 126.5° |
| C1 | C4 | C14 | 130.1° | 126.2° |
| C4 | C1 | H8 | 123.6° | 125.9° |
| C4 | C14 | C12 | 122.0° | 119.9° |
| C4 | C14 | C13 | 120.3° | 120.0° |
| C14 | C12 | C10 | 122.5° | 119.6° |
| C12 | C14 | C13 | 117.7° | 120.1° |
| C14 | C12 | H13 | 118.7° | 120.2° |
| C12 | C10 | C7 | 118.8° | 119.4° |
| C12 | C10 | H1 | 120.6° | 120.3° |
| C10 | C12 | H13 | 118.7° | 120.2° |
| N27 | C6 | C9 | 116.5° | 119.1° |
| C6 | N27 | N26 | 127.0° | 120.0° |
| C6 | C9 | C11 | 120.1° | 119.2° |
| C6 | C9 | H11 | 119.9° | 120.4° |
| C14 | C13 | N29 | 120.2° | 120.4° |
| C14 | C13 | H2 | 119.9° | 119.8° |
| C10 | C7 | N29 | 118.6° | 119.9° |
| C10 | C7 | N24 | 131.6° | 133.3° |
| C7 | C10 | H1 | 120.6° | 120.3° |
| N27 | N26 | C15 | 115.7° | 120.6° |
| C9 | C11 | C15 | 117.4° | 120.1° |
| C11 | C9 | H11 | 120.0° | 120.4° |
| C9 | C11 | H12 | 121.3° | 120.0° |
| C13 | N29 | C7 | 122.2° | 120.6° |
| C13 | N29 | C8 | 132.9° | 133.5° |
| N29 | C13 | H2 | 119.9° | 119.8° |
| N29 | C7 | N24 | 109.8° | 106.8° |
| C7 | N29 | C8 | 104.9° | 105.9° |
| C7 | N24 | N25 | 107.8° | 109.5° |
| N26 | C15 | C11 | 123.3° | 121.0° |
| N26 | C15 | C21 | 118.4° | 119.5° |
| N29 | C8 | N25 | 109.2° | 107.5° |
| N29 | C8 | C21 | 125.6° | 126.3° |
| C11 | C15 | C21 | 118.2° | 119.5° |
| C15 | C11 | H12 | 121.3° | 119.9° |
| N24 | N25 | C8 | 108.4° | 110.2° |
| C15 | C21 | C8 | 104.8° | 109.5° |
| C15 | C21 | F32 | 111.5° | 109.5° |
| C15 | C21 | F33 | 113.0° | 109.5° |
| N25 | C8 | C21 | 125.2° | 126.2° |
| C8 | C21 | F32 | 110.2° | 109.4° |
| C8 | C21 | F33 | 111.0° | 109.5° |
| F32 | C21 | F33 | 106.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 115.6° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C19 | H3 | 109.5° | 107.5° |
| C18 | C17 | C19 | H4 | 109.4° | 107.5° |
| C17 | C18 | C19 | H14 | 109.6° | 107.5° |
| C17 | C18 | C19 | H15 | 109.5° | 107.4° |
| C18 | C17 | C19 | C16 | 109.6° | 107.5° |
| C18 | C17 | H3 | H4 | 144.7° | 145.7° |
| C17 | C18 | H14 | H15 | 144.6° | 145.6° |
| C18 | C17 | C19 | H16 | 105.0° | 107.5° |
| C17 | C19 | C16 | H16 | 145.2° | 145.7° |
| C17 | C19 | C16 | O31 | 32.1° | 0.0° |
| C17 | C19 | C16 | N30 | 149.0° | 179.9° |
| C19 | C17 | H3 | H4 | 144.8° | 145.7° |
| C18 | C19 | C16 | H16 | 143.1° | 145.6° |
| C18 | C19 | C16 | O31 | 39.6° | 68.6° |
| C18 | C19 | C16 | N30 | 139.3° | 111.3° |
| C19 | C18 | H14 | H15 | 144.6° | 145.8° |
| C19 | C16 | O31 | N30 | 178.8° | 179.9° |
| C19 | C16 | N30 | C5 | 166.9° | 180.0° |
| C16 | C19 | C17 | H3 | 0.1° | 0.0° |
| C16 | C19 | C17 | H4 | 141.0° | 145.0° |
| C16 | C19 | C18 | H14 | 138.6° | 145.0° |
| C16 | C19 | C18 | H15 | 2.3° | 0.1° |
| C19 | C16 | N30 | H17 | 13.1° | 0.0° |
| O31 | C16 | N30 | C5 | 14.3° | 0.1° |
| O31 | C16 | C19 | H16 | 177.3° | 145.8° |
| O31 | C16 | N30 | H17 | 165.8° | 180.0° |
| C16 | N30 | C5 | H17 | 180.0° | 180.0° |
| C16 | N30 | C5 | N23 | 166.8° | 179.9° |
| C16 | N30 | C5 | C3 | 13.1° | 0.2° |
| N30 | C16 | C19 | H16 | 3.8° | 34.3° |
| N30 | C5 | N23 | C3 | 179.9° | 179.8° |
| N30 | C5 | N23 | C6 | 179.9° | 179.8° |
| N30 | C5 | C3 | N27 | 179.9° | 179.8° |
| N30 | C5 | C3 | H10 | 0.1° | 0.2° |
| C20 | N28 | C2 | N22 | 178.3° | 179.7° |
| C20 | N28 | C2 | C4 | 179.1° | 180.0° |
| C20 | N28 | N22 | C1 | 179.0° | 179.8° |
| N28 | C20 | H5 | H6 | 120.0° | 120.0° |
| N28 | C20 | H5 | H7 | 120.0° | 120.0° |
| N28 | C20 | H6 | H7 | 120.0° | 120.0° |
| C20 | N28 | C2 | H9 | 0.9° | 0.0° |
| N28 | C2 | C4 | H9 | 180.0° | 179.9° |
| C2 | N28 | N22 | C1 | 0.6° | 0.4° |
| N28 | C2 | C4 | C1 | 0.7° | 0.0° |
| N28 | C2 | C4 | C14 | 178.2° | 179.8° |
| C2 | N28 | C20 | H5 | 178.2° | 90.0° |
| C2 | N28 | C20 | H6 | 61.8° | 150.0° |
| C2 | N28 | C20 | H7 | 58.2° | 30.0° |
| N22 | N28 | C2 | C4 | 0.8° | 0.3° |
| N28 | N22 | C1 | C4 | 0.2° | 0.4° |
| N22 | N28 | C20 | H5 | 0.0° | 89.7° |
| N22 | N28 | C20 | H6 | 120.0° | 30.3° |
| N22 | N28 | C20 | H7 | 120.0° | 150.3° |
| N28 | N22 | C1 | H8 | 179.8° | 179.7° |
| N22 | N28 | C2 | H9 | 179.1° | 179.8° |
| N23 | C5 | C3 | N27 | 0.0° | 0.0° |
| C5 | N23 | C6 | N27 | 0.0° | 0.0° |
| C5 | N23 | C6 | C9 | 179.8° | 179.9° |
| N23 | C5 | C3 | H10 | 180.0° | 180.0° |
| N23 | C5 | N30 | H17 | 13.2° | 0.0° |
| C3 | C5 | N23 | C6 | 0.0° | 0.0° |
| C5 | C3 | N27 | H10 | 180.0° | 180.0° |
| C5 | C3 | N27 | C6 | 0.0° | 0.0° |
| C5 | C3 | N27 | N26 | 179.1° | 179.9° |
| C3 | C5 | N30 | H17 | 166.9° | 179.7° |
| C2 | C4 | C1 | N22 | 0.3° | 0.3° |
| C2 | C4 | C1 | C14 | 177.4° | 179.8° |
| C2 | C4 | C14 | C12 | 7.7° | 64.8° |
| C2 | C4 | C14 | C13 | 169.5° | 115.2° |
| C2 | C4 | C1 | H8 | 179.7° | 179.8° |
| N23 | C6 | N27 | C3 | 0.0° | 0.0° |
| N23 | C6 | N27 | C9 | 179.9° | 180.0° |
| N23 | C6 | N27 | N26 | 179.1° | 179.9° |
| N23 | C6 | C9 | C11 | 179.5° | 179.9° |
| N23 | C6 | C9 | H11 | 0.5° | 0.0° |
| N22 | C1 | C4 | H8 | 180.0° | 179.9° |
| N22 | C1 | C4 | C14 | 177.7° | 180.0° |
| C3 | N27 | C6 | N26 | 179.0° | 179.9° |
| C3 | N27 | C6 | C9 | 179.8° | 180.0° |
| C3 | N27 | N26 | C15 | 179.7° | 179.9° |
| C1 | C4 | C14 | C12 | 175.4° | 115.0° |
| C1 | C4 | C14 | C13 | 7.4° | 65.0° |
| C1 | C4 | C2 | H9 | 179.3° | 180.0° |
| C4 | C14 | C12 | C13 | 177.3° | 180.0° |
| C4 | C14 | C12 | C10 | 176.7° | 180.0° |
| C4 | C14 | C13 | N29 | 177.7° | 180.0° |
| C4 | C14 | C13 | H2 | 2.3° | 0.0° |
| C14 | C4 | C1 | H8 | 2.3° | 0.1° |
| C14 | C4 | C2 | H9 | 1.8° | 0.2° |
| C4 | C14 | C12 | H13 | 3.3° | 0.0° |
| C14 | C12 | C10 | H13 | 180.0° | 179.9° |
| C14 | C12 | C10 | C7 | 0.4° | 0.1° |
| C12 | C14 | C13 | N29 | 0.4° | 0.0° |
| C14 | C12 | C10 | H1 | 179.6° | 179.9° |
| C12 | C14 | C13 | H2 | 179.6° | 180.0° |
| C10 | C12 | C14 | C13 | 0.6° | 0.0° |
| C12 | C10 | C7 | H1 | 180.0° | 179.9° |
| C12 | C10 | C7 | N29 | 0.7° | 0.1° |
| C12 | C10 | C7 | N24 | 179.6° | 179.8° |
| N27 | C6 | C9 | C11 | 0.3° | 0.0° |
| C6 | N27 | N26 | C15 | 0.8° | 0.1° |
| C6 | N27 | C3 | H10 | 180.0° | 180.0° |
| N27 | C6 | C9 | H11 | 179.7° | 180.0° |
| C9 | C6 | N27 | N26 | 0.8° | 0.0° |
| C6 | C9 | C11 | H11 | 180.0° | 179.9° |
| C6 | C9 | C11 | C15 | 0.0° | 0.0° |
| C6 | C9 | C11 | H12 | 180.0° | 180.0° |
| C14 | C13 | N29 | H2 | 180.0° | 180.0° |
| C14 | C13 | N29 | C7 | 1.5° | 0.0° |
| C14 | C13 | N29 | C8 | 178.9° | 179.7° |
| C13 | C14 | C12 | H13 | 179.4° | 180.0° |
| C10 | C7 | N29 | C13 | 1.7° | 0.1° |
| C10 | C7 | N29 | N24 | 179.7° | 179.8° |
| C10 | C7 | N29 | C8 | 179.7° | 179.7° |
| C10 | C7 | N24 | N25 | 180.0° | 179.7° |
| C7 | C10 | C12 | H13 | 179.6° | 180.0° |
| N27 | N26 | C15 | C11 | 0.4° | 0.0° |
| N27 | N26 | C15 | C21 | 179.2° | 179.9° |
| N26 | N27 | C3 | H10 | 1.0° | 0.1° |
| C9 | C11 | C15 | N26 | 0.0° | 0.0° |
| C9 | C11 | C15 | H12 | 180.0° | 180.0° |
| C9 | C11 | C15 | C21 | 178.8° | 180.0° |
| C13 | N29 | C7 | C8 | 178.0° | 179.8° |
| C13 | N29 | C7 | N24 | 178.6° | 179.8° |
| C13 | N29 | C8 | N25 | 178.4° | 179.8° |
| C13 | N29 | C8 | C21 | 2.7° | 0.3° |
| N29 | C7 | N24 | N25 | 0.3° | 0.0° |
| C7 | N29 | C8 | N25 | 0.6° | 0.0° |
| C7 | N29 | C8 | C21 | 179.6° | 179.9° |
| N29 | C7 | C10 | H1 | 179.3° | 180.0° |
| C7 | N29 | C13 | H2 | 178.5° | 180.0° |
| N24 | C7 | N29 | C8 | 0.6° | 0.0° |
| C7 | N24 | N25 | C8 | 0.1° | 0.0° |
| N24 | C7 | C10 | H1 | 0.4° | 0.4° |
| N26 | C15 | C11 | C21 | 178.8° | 180.0° |
| N26 | C15 | C21 | C8 | 99.4° | 115.0° |
| N26 | C15 | C21 | F32 | 19.7° | 5.0° |
| N26 | C15 | C21 | F33 | 139.6° | 125.0° |
| N26 | C15 | C11 | H12 | 179.9° | 180.0° |
| N29 | C8 | N25 | N24 | 0.5° | 0.0° |
| N29 | C8 | C21 | C15 | 75.6° | 180.0° |
| N29 | C8 | N25 | C21 | 179.0° | 179.9° |
| N29 | C8 | C21 | F32 | 44.4° | 60.0° |
| N29 | C8 | C21 | F33 | 162.2° | 59.9° |
| C8 | N29 | C13 | H2 | 1.1° | 0.3° |
| C11 | C15 | C21 | C8 | 79.4° | 65.0° |
| C11 | C15 | C21 | F32 | 161.4° | 175.0° |
| C11 | C15 | C21 | F33 | 41.5° | 55.0° |
| C15 | C11 | C9 | H11 | 180.0° | 179.9° |
| N24 | N25 | C8 | C21 | 179.4° | 179.9° |
| C15 | C21 | C8 | N25 | 103.2° | 0.1° |
| C15 | C21 | C8 | F32 | 120.0° | 120.0° |
| C15 | C21 | C8 | F33 | 122.3° | 120.1° |
| C15 | C21 | F32 | F33 | 123.6° | 120.0° |
| C21 | C15 | C11 | H12 | 1.1° | 0.0° |
| N25 | C8 | C21 | F32 | 136.8° | 120.0° |
| N25 | C8 | C21 | F33 | 19.0° | 120.0° |
| C8 | C21 | F32 | F33 | 120.5° | 120.0° |
| H1 | C10 | C12 | H13 | 0.4° | 0.1° |
| H3 | C17 | C18 | H14 | 141.0° | 145.0° |
| H3 | C17 | C18 | H15 | 0.0° | 0.0° |
| H3 | C17 | C19 | H16 | 145.5° | 145.0° |
| H4 | C17 | C18 | H14 | 0.1° | 0.0° |
| H4 | C17 | C18 | H15 | 141.0° | 145.0° |
| H4 | C17 | C19 | H16 | 4.4° | 0.0° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H11 | C9 | C11 | H12 | 0.0° | 0.1° |
| H14 | C18 | C19 | H16 | 4.6° | 0.1° |
| H15 | C18 | C19 | H16 | 145.5° | 145.0° |
