3A6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | N23 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | N32 | sing | 1.38Å | 1.41Å | |
| C16 | C17 | sing | 1.46Å | 1.49Å | Aromatic |
| C16 | C25 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C22 | doub | 1.42Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | F24 | sing | 1.35Å | 1.37Å | |
| C20 | C21 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| C22 | N23 | sing | 1.34Å | 1.34Å | Aromatic |
| C25 | O26 | doub | 1.22Å | 1.23Å | |
| C25 | N27 | sing | 1.35Å | 1.34Å | |
| N27 | S28 | sing | 1.66Å | 1.67Å | |
| S28 | O29 | doub | 1.42Å | 1.43Å | |
| S28 | O30 | doub | 1.42Å | 1.43Å | |
| S28 | C31 | sing | 1.81Å | 1.81Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| N32 | H322 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.4° | 119.6° |
| C1 | C2 | N7 | 122.0° | 119.6° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.4° | 109.4° |
| C3 | C2 | N7 | 120.6° | 120.9° |
| C2 | C3 | C4 | 119.4° | 119.0° |
| C2 | C3 | H3 | 120.3° | 120.5° |
| C2 | N7 | C6 | 121.6° | 122.0° |
| C3 | C4 | C5 | 118.7° | 118.2° |
| C3 | C4 | C8 | 119.1° | 120.9° |
| C4 | C3 | H3 | 120.3° | 120.5° |
| C5 | C4 | C8 | 122.2° | 120.9° |
| C4 | C5 | C6 | 117.9° | 119.0° |
| C4 | C5 | H5 | 121.1° | 120.5° |
| C4 | C8 | C9 | 120.4° | 120.0° |
| C4 | C8 | C13 | 119.9° | 120.0° |
| C5 | C6 | N7 | 121.6° | 120.9° |
| C6 | C5 | H5 | 121.0° | 120.5° |
| C5 | C6 | H6 | 119.2° | 119.6° |
| N7 | C6 | H6 | 119.2° | 119.5° |
| C9 | C8 | C13 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.1° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| C8 | C13 | C12 | 119.9° | 120.1° |
| C8 | C13 | H13 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C10 | C11 | C14 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C12 | C11 | C14 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C14 | C15 | 122.3° | 118.9° |
| C11 | C14 | N23 | 115.5° | 118.9° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C15 | C14 | N23 | 122.1° | 122.2° |
| C14 | C15 | C16 | 117.2° | 119.2° |
| C14 | C15 | N32 | 121.1° | 120.4° |
| C14 | N23 | C22 | 124.8° | 122.5° |
| C16 | C15 | N32 | 121.6° | 120.4° |
| C15 | C16 | C17 | 118.6° | 117.2° |
| C15 | C16 | C25 | 121.2° | 121.4° |
| C15 | N32 | H321 | 109.5° | 120.0° |
| C15 | N32 | H322 | 109.5° | 120.0° |
| C17 | C16 | C25 | 118.8° | 121.4° |
| C16 | C17 | C18 | 123.7° | 121.3° |
| C16 | C17 | C22 | 118.1° | 118.8° |
| C16 | C25 | O26 | 116.2° | 120.0° |
| C16 | C25 | N27 | 124.4° | 120.0° |
| C18 | C17 | C22 | 118.3° | 119.9° |
| C17 | C18 | C19 | 121.0° | 119.6° |
| C17 | C18 | H18 | 119.5° | 120.3° |
| C17 | C22 | C21 | 119.7° | 119.0° |
| C17 | C22 | N23 | 119.1° | 120.2° |
| C18 | C19 | C20 | 120.3° | 120.7° |
| C18 | C19 | F24 | 119.9° | 119.7° |
| C19 | C18 | H18 | 119.5° | 120.1° |
| C20 | C19 | F24 | 119.8° | 119.6° |
| C19 | C20 | C21 | 120.3° | 121.0° |
| C19 | C20 | H20 | 119.9° | 119.5° |
| C20 | C21 | C22 | 120.4° | 119.8° |
| C21 | C20 | H20 | 119.8° | 119.4° |
| C20 | C21 | H21 | 119.8° | 120.1° |
| C21 | C22 | N23 | 121.2° | 120.8° |
| C22 | C21 | H21 | 119.8° | 120.1° |
| O26 | C25 | N27 | 119.3° | 120.0° |
| C25 | N27 | S28 | 118.5° | 120.0° |
| C25 | N27 | H27 | 120.7° | 120.0° |
| N27 | S28 | O29 | 107.1° | 104.3° |
| N27 | S28 | O30 | 106.1° | 104.3° |
| N27 | S28 | C31 | 100.8° | 104.4° |
| S28 | N27 | H27 | 120.8° | 120.0° |
| O29 | S28 | O30 | 119.7° | 121.1° |
| O29 | S28 | C31 | 110.7° | 110.6° |
| O30 | S28 | C31 | 110.6° | 110.5° |
| S28 | C31 | H311 | 109.5° | 109.5° |
| S28 | C31 | H312 | 109.4° | 109.5° |
| S28 | C31 | H313 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H321 | N32 | H322 | 109.4° | 120.0° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H313 | 109.4° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N7 | 178.7° | 179.8° |
| C1 | C2 | C3 | C4 | 175.9° | 180.0° |
| C1 | C2 | N7 | C6 | 177.8° | 179.7° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C1 | C2 | C3 | H3 | 4.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.6° | 0.1° |
| C2 | C3 | C4 | C8 | 177.3° | 180.0° |
| C3 | C2 | N7 | C6 | 3.6° | 0.5° |
| C3 | C2 | C1 | H11C | 178.7° | 89.9° |
| C3 | C2 | C1 | H12C | 58.7° | 150.0° |
| C3 | C2 | C1 | H13C | 61.3° | 30.1° |
| N7 | C2 | C3 | C4 | 5.4° | 0.2° |
| C2 | N7 | C6 | C5 | 0.2° | 0.6° |
| N7 | C2 | C1 | H11C | 0.0° | 90.3° |
| N7 | C2 | C1 | H12C | 120.0° | 29.8° |
| N7 | C2 | C1 | H13C | 120.0° | 149.7° |
| N7 | C2 | C3 | H3 | 174.6° | 179.7° |
| C2 | N7 | C6 | H6 | 179.8° | 179.7° |
| C3 | C4 | C5 | C8 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C8 | C9 | 138.4° | 180.0° |
| C3 | C4 | C8 | C13 | 39.9° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 1.9° | 0.3° |
| C5 | C4 | C8 | C9 | 40.7° | 0.0° |
| C5 | C4 | C8 | C13 | 141.1° | 179.7° |
| C5 | C4 | C3 | H3 | 176.4° | 180.0° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C8 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | C8 | C9 | C13 | 178.2° | 179.7° |
| C4 | C8 | C9 | C10 | 179.0° | 180.0° |
| C4 | C8 | C13 | C12 | 179.8° | 179.7° |
| C8 | C4 | C3 | H3 | 2.7° | 0.1° |
| C8 | C4 | C5 | H5 | 0.9° | 0.0° |
| C4 | C8 | C9 | H9 | 1.0° | 0.1° |
| C4 | C8 | C13 | H13 | 0.2° | 0.1° |
| C5 | C6 | N7 | H6 | 180.0° | 179.7° |
| N7 | C6 | C5 | H5 | 178.1° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C13 | C12 | 1.5° | 0.6° |
| C9 | C8 | C13 | H13 | 178.5° | 179.8° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C13 | C8 | C9 | C10 | 0.7° | 0.3° |
| C8 | C13 | C12 | C11 | 1.2° | 0.6° |
| C8 | C13 | C12 | H13 | 180.0° | 179.6° |
| C13 | C8 | C9 | H9 | 179.3° | 179.8° |
| C8 | C13 | C12 | H12 | 178.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | C14 | 177.2° | 180.0° |
| C10 | C11 | C12 | C14 | 178.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C14 | C15 | 67.3° | 135.9° |
| C10 | C11 | C14 | N23 | 110.4° | 43.8° |
| C11 | C10 | C9 | H9 | 179.6° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C14 | C15 | 114.7° | 44.1° |
| C12 | C11 | C14 | N23 | 67.6° | 136.2° |
| C11 | C12 | C13 | H13 | 178.8° | 179.8° |
| C12 | C11 | C10 | H10 | 179.3° | 179.9° |
| C14 | C11 | C12 | C13 | 178.1° | 179.8° |
| C11 | C14 | C15 | N23 | 177.5° | 179.7° |
| C11 | C14 | C15 | C16 | 177.2° | 180.0° |
| C11 | C14 | C15 | N32 | 3.6° | 0.0° |
| C11 | C14 | N23 | C22 | 179.9° | 179.7° |
| C14 | C11 | C10 | H10 | 2.8° | 0.1° |
| C14 | C11 | C12 | H12 | 1.9° | 0.0° |
| C14 | C15 | C16 | N32 | 179.2° | 179.9° |
| C14 | C15 | C16 | C17 | 2.4° | 0.0° |
| C14 | C15 | C16 | C25 | 168.5° | 180.0° |
| C15 | C14 | N23 | C22 | 2.4° | 0.6° |
| C14 | C15 | N32 | H321 | 180.0° | 9.0° |
| C14 | C15 | N32 | H322 | 60.0° | 171.0° |
| N23 | C14 | C15 | C16 | 0.3° | 0.3° |
| N23 | C14 | C15 | N32 | 178.9° | 179.8° |
| C14 | N23 | C22 | C17 | 2.6° | 0.5° |
| C14 | N23 | C22 | C21 | 178.9° | 179.7° |
| C15 | C16 | C17 | C25 | 166.4° | 180.0° |
| C15 | C16 | C17 | C18 | 177.8° | 179.9° |
| C15 | C16 | C17 | C22 | 2.2° | 0.0° |
| C15 | C16 | C25 | O26 | 94.4° | 90.0° |
| C15 | C16 | C25 | N27 | 86.5° | 90.1° |
| C16 | C15 | N32 | H321 | 0.8° | 171.0° |
| C16 | C15 | N32 | H322 | 119.1° | 9.0° |
| N32 | C15 | C16 | C17 | 176.7° | 179.9° |
| N32 | C15 | C16 | C25 | 10.7° | 0.0° |
| C15 | N32 | H321 | H322 | 120.0° | 180.0° |
| C16 | C17 | C18 | C22 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 178.6° | 180.0° |
| C16 | C17 | C22 | C21 | 178.8° | 180.0° |
| C16 | C17 | C22 | N23 | 0.2° | 0.2° |
| C17 | C16 | C25 | O26 | 71.7° | 90.0° |
| C17 | C16 | C25 | N27 | 107.4° | 89.9° |
| C16 | C17 | C18 | H18 | 1.4° | 0.1° |
| C25 | C16 | C17 | C18 | 11.4° | 0.1° |
| C25 | C16 | C17 | C22 | 168.6° | 180.0° |
| C16 | C25 | O26 | N27 | 179.2° | 179.9° |
| C16 | C25 | N27 | S28 | 179.0° | 180.0° |
| C16 | C25 | N27 | H27 | 1.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.7° | 0.0° |
| C17 | C18 | C19 | F24 | 178.6° | 180.0° |
| C18 | C17 | C22 | C21 | 1.2° | 0.1° |
| C18 | C17 | C22 | N23 | 179.8° | 179.7° |
| C22 | C17 | C18 | C19 | 1.4° | 0.0° |
| C17 | C22 | C21 | C20 | 1.3° | 0.1° |
| C17 | C22 | C21 | N23 | 178.6° | 179.8° |
| C22 | C17 | C18 | H18 | 178.6° | 180.0° |
| C17 | C22 | C21 | H21 | 178.6° | 179.9° |
| C18 | C19 | C20 | F24 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 1.7° | 0.0° |
| C18 | C19 | C20 | H20 | 178.3° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.6° | 0.1° |
| C20 | C19 | C18 | H18 | 178.3° | 180.0° |
| C19 | C20 | C21 | H21 | 178.4° | 180.0° |
| F24 | C19 | C20 | C21 | 178.6° | 180.0° |
| F24 | C19 | C18 | H18 | 1.4° | 0.0° |
| F24 | C19 | C20 | H20 | 1.4° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 179.9° | 179.7° |
| C22 | C21 | C20 | H20 | 178.4° | 180.0° |
| N23 | C22 | C21 | H21 | 0.1° | 0.3° |
| O26 | C25 | N27 | S28 | 0.1° | 0.1° |
| O26 | C25 | N27 | H27 | 179.9° | 180.0° |
| C25 | N27 | S28 | H27 | 180.0° | 179.9° |
| C25 | N27 | S28 | O29 | 69.6° | 178.9° |
| C25 | N27 | S28 | O30 | 59.3° | 51.0° |
| C25 | N27 | S28 | C31 | 174.6° | 65.0° |
| N27 | S28 | O29 | O30 | 120.7° | 116.7° |
| N27 | S28 | O29 | C31 | 109.0° | 111.7° |
| N27 | S28 | O30 | C31 | 108.4° | 111.7° |
| N27 | S28 | C31 | H311 | 180.0° | 60.1° |
| N27 | S28 | C31 | H312 | 60.0° | 180.0° |
| N27 | S28 | C31 | H313 | 60.0° | 60.0° |
| O29 | S28 | O30 | C31 | 130.4° | 131.6° |
| O29 | S28 | N27 | H27 | 110.4° | 1.0° |
| O29 | S28 | C31 | H311 | 66.9° | 51.5° |
| O29 | S28 | C31 | H312 | 173.1° | 68.4° |
| O29 | S28 | C31 | H313 | 53.1° | 171.6° |
| O30 | S28 | N27 | H27 | 120.7° | 128.9° |
| O30 | S28 | C31 | H311 | 68.1° | 171.7° |
| O30 | S28 | C31 | H312 | 51.9° | 68.4° |
| O30 | S28 | C31 | H313 | 171.9° | 51.6° |
| C31 | S28 | N27 | H27 | 5.4° | 115.0° |
| S28 | C31 | H311 | H312 | 120.0° | 119.9° |
| S28 | C31 | H311 | H313 | 120.0° | 120.0° |
| S28 | C31 | H312 | H313 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 1.9° | 0.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| H13 | C13 | C12 | H12 | 1.2° | 0.1° |
| H20 | C20 | C21 | H21 | 1.6° | 0.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.1° |
