A96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | N10 | sing | 1.40Å | 1.39Å | |
| C4 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | O21 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C23 | sing | 1.47Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | CL24 | sing | 1.74Å | 1.74Å | |
| O21 | N22 | sing | 1.41Å | 1.31Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.34Å | Aromatic |
| C23 | N25 | sing | 1.39Å | 1.47Å | |
| N25 | C26 | sing | 1.40Å | 1.38Å | |
| C26 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.44Å | Aromatic |
| C30 | C36 | sing | 1.51Å | 1.52Å | |
| C36 | F37 | sing | 1.40Å | 1.32Å | |
| C36 | F38 | sing | 1.40Å | 1.33Å | |
| C36 | F39 | sing | 1.40Å | 1.32Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.5° | 120.9° |
| N1 | C2 | C3 | 122.9° | 119.0° |
| N1 | C2 | H2 | 118.5° | 120.5° |
| N1 | C6 | N5 | 124.5° | 121.9° |
| N1 | C6 | H6 | 117.7° | 119.0° |
| C2 | C3 | C4 | 114.3° | 118.3° |
| C2 | C3 | N10 | 124.2° | 120.9° |
| C3 | C2 | H2 | 118.5° | 120.5° |
| C4 | C3 | N10 | 121.5° | 120.9° |
| C3 | C4 | N5 | 123.5° | 119.0° |
| C3 | C4 | H4 | 118.2° | 120.5° |
| C3 | N10 | C11 | 130.9° | 120.0° |
| C3 | N10 | HN10 | 114.6° | 120.1° |
| C4 | N5 | C6 | 117.2° | 120.9° |
| N5 | C4 | H4 | 118.3° | 120.5° |
| N5 | C6 | H6 | 117.7° | 119.0° |
| N10 | C11 | C12 | 113.6° | 120.0° |
| N10 | C11 | O13 | 123.7° | 120.0° |
| C11 | N10 | HN10 | 114.6° | 119.9° |
| C12 | C11 | O13 | 122.7° | 120.0° |
| C11 | C12 | C14 | 116.7° | 120.2° |
| C11 | C12 | C18 | 125.1° | 120.2° |
| C14 | C12 | C18 | 118.2° | 119.6° |
| C12 | C14 | C15 | 121.8° | 119.4° |
| C12 | C14 | O21 | 133.9° | 133.2° |
| C12 | C18 | C17 | 120.1° | 120.3° |
| C12 | C18 | CL24 | 123.2° | 119.8° |
| C15 | C14 | O21 | 104.3° | 107.4° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | C23 | 102.6° | 106.4° |
| C14 | O21 | N22 | 117.0° | 109.5° |
| C16 | C15 | C23 | 137.1° | 133.6° |
| C15 | C16 | C17 | 119.3° | 120.1° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C15 | C23 | N22 | 111.8° | 107.2° |
| C15 | C23 | N25 | 117.2° | 126.4° |
| C16 | C17 | C18 | 120.3° | 120.5° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | H17 | 119.8° | 119.8° |
| C17 | C18 | CL24 | 116.7° | 119.8° |
| C18 | C17 | H17 | 119.9° | 119.7° |
| O21 | N22 | C23 | 104.3° | 109.6° |
| N22 | C23 | N25 | 131.0° | 126.4° |
| C23 | N25 | C26 | 123.4° | 120.0° |
| C23 | N25 | HN25 | 118.3° | 120.0° |
| N25 | C26 | C27 | 118.9° | 120.1° |
| N25 | C26 | C31 | 122.1° | 120.1° |
| C26 | N25 | HN25 | 118.3° | 120.0° |
| C27 | C26 | C31 | 119.0° | 119.8° |
| C26 | C27 | C28 | 120.7° | 119.9° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| C26 | C31 | C30 | 120.2° | 120.0° |
| C26 | C31 | H31 | 119.9° | 120.0° |
| C27 | C28 | C29 | 120.3° | 120.1° |
| C28 | C27 | H27 | 119.7° | 120.1° |
| C27 | C28 | H28 | 119.8° | 120.0° |
| C28 | C29 | C30 | 120.8° | 120.1° |
| C29 | C28 | H28 | 119.9° | 119.9° |
| C28 | C29 | H29 | 119.6° | 120.0° |
| C29 | C30 | C31 | 119.1° | 120.1° |
| C29 | C30 | C36 | 119.7° | 119.9° |
| C30 | C29 | H29 | 119.6° | 119.9° |
| C31 | C30 | C36 | 121.3° | 120.0° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| C30 | C36 | F37 | 110.8° | 109.5° |
| C30 | C36 | F38 | 109.1° | 109.5° |
| C30 | C36 | F39 | 106.5° | 109.4° |
| F37 | C36 | F38 | 109.2° | 109.5° |
| F37 | C36 | F39 | 110.8° | 109.5° |
| F38 | C36 | F39 | 110.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | N10 | 179.6° | 180.0° |
| C2 | N1 | C6 | N5 | 0.0° | 0.0° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C6 | N5 | C4 | 0.1° | 0.0° |
| N1 | C6 | N5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | N10 | 179.5° | 179.9° |
| C2 | C3 | C4 | N5 | 0.0° | 0.1° |
| C2 | C3 | N10 | C11 | 151.0° | 145.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | N10 | HN10 | 29.0° | 34.8° |
| C3 | C4 | N5 | H4 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.0° | 0.1° |
| C4 | C3 | N10 | C11 | 29.5° | 35.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C4 | C3 | N10 | HN10 | 150.5° | 145.1° |
| N10 | C3 | C4 | N5 | 179.5° | 180.0° |
| C3 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C3 | N10 | C11 | C12 | 178.7° | 175.4° |
| C3 | N10 | C11 | O13 | 0.3° | 4.6° |
| N10 | C3 | C2 | H2 | 0.5° | 0.0° |
| N10 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | N5 | C6 | H6 | 179.9° | 180.0° |
| C6 | N5 | C4 | H4 | 179.9° | 180.0° |
| N10 | C11 | C12 | O13 | 179.0° | 180.0° |
| N10 | C11 | C12 | C14 | 118.1° | 90.0° |
| N10 | C11 | C12 | C18 | 62.6° | 89.8° |
| C11 | C12 | C14 | C18 | 179.3° | 179.8° |
| C11 | C12 | C14 | C15 | 179.7° | 180.0° |
| C11 | C12 | C14 | O21 | 1.1° | 0.0° |
| C11 | C12 | C18 | C17 | 179.7° | 179.8° |
| C11 | C12 | C18 | CL24 | 0.7° | 0.1° |
| C12 | C11 | N10 | HN10 | 1.3° | 4.5° |
| O13 | C11 | C12 | C14 | 60.9° | 90.0° |
| O13 | C11 | C12 | C18 | 118.4° | 90.2° |
| O13 | C11 | N10 | HN10 | 179.7° | 175.4° |
| C12 | C14 | C15 | O21 | 179.0° | 180.0° |
| C12 | C14 | C15 | C16 | 1.2° | 0.0° |
| C12 | C14 | C15 | C23 | 179.5° | 180.0° |
| C14 | C12 | C18 | C17 | 0.4° | 0.5° |
| C14 | C12 | C18 | CL24 | 180.0° | 179.7° |
| C12 | C14 | O21 | N22 | 179.3° | 180.0° |
| C18 | C12 | C14 | C15 | 0.9° | 0.2° |
| C18 | C12 | C14 | O21 | 179.6° | 179.8° |
| C12 | C18 | C17 | C16 | 0.2° | 0.4° |
| C12 | C18 | C17 | CL24 | 179.6° | 179.8° |
| C12 | C18 | C17 | H17 | 179.8° | 179.8° |
| C14 | C15 | C16 | C23 | 179.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C15 | C14 | O21 | N22 | 0.5° | 0.0° |
| C14 | C15 | C23 | N22 | 0.4° | 0.1° |
| C14 | C15 | C23 | N25 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 179.0° | 180.0° |
| O21 | C14 | C15 | C16 | 179.7° | 180.0° |
| O21 | C14 | C15 | C23 | 0.5° | 0.0° |
| C14 | O21 | N22 | C23 | 0.2° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.2° |
| C16 | C15 | C23 | N22 | 179.4° | 180.0° |
| C16 | C15 | C23 | N25 | 1.1° | 0.1° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C23 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C23 | N22 | O21 | 0.1° | 0.1° |
| C15 | C23 | N22 | N25 | 179.3° | 179.9° |
| C15 | C23 | N25 | C26 | 179.7° | 174.5° |
| C23 | C15 | C16 | H16 | 0.0° | 0.1° |
| C15 | C23 | N25 | HN25 | 0.3° | 5.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | CL24 | 179.8° | 179.7° |
| C18 | C17 | C16 | H16 | 179.5° | 179.8° |
| CL24 | C18 | C17 | H17 | 0.2° | 0.1° |
| O21 | N22 | C23 | N25 | 179.4° | 180.0° |
| N22 | C23 | N25 | C26 | 1.0° | 5.4° |
| N22 | C23 | N25 | HN25 | 179.0° | 174.4° |
| C23 | N25 | C26 | HN25 | 180.0° | 179.9° |
| C23 | N25 | C26 | C27 | 136.4° | 25.4° |
| C23 | N25 | C26 | C31 | 44.3° | 155.0° |
| N25 | C26 | C27 | C31 | 179.4° | 179.6° |
| N25 | C26 | C27 | C28 | 179.4° | 180.0° |
| N25 | C26 | C31 | C30 | 179.4° | 179.7° |
| N25 | C26 | C27 | H27 | 0.6° | 0.1° |
| N25 | C26 | C31 | H31 | 0.6° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C27 | C26 | C31 | C30 | 0.0° | 0.6° |
| C27 | C26 | N25 | HN25 | 43.6° | 154.7° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| C27 | C26 | C31 | H31 | 180.0° | 179.7° |
| C31 | C26 | C27 | C28 | 0.1° | 0.3° |
| C26 | C31 | C30 | C29 | 0.0° | 0.6° |
| C26 | C31 | C30 | H31 | 180.0° | 179.7° |
| C26 | C31 | C30 | C36 | 179.6° | 179.7° |
| C31 | C26 | N25 | HN25 | 135.7° | 24.9° |
| C31 | C26 | C27 | H27 | 179.9° | 179.7° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.0° | 0.3° |
| C28 | C29 | C30 | C36 | 179.6° | 180.0° |
| C29 | C28 | C27 | H27 | 179.9° | 180.0° |
| C29 | C30 | C31 | C36 | 179.6° | 179.7° |
| C29 | C30 | C36 | F37 | 148.5° | 0.0° |
| C29 | C30 | C36 | F38 | 28.3° | 120.0° |
| C29 | C30 | C36 | F39 | 90.9° | 120.0° |
| C30 | C29 | C28 | H28 | 180.0° | 180.0° |
| C29 | C30 | C31 | H31 | 180.0° | 179.7° |
| C31 | C30 | C36 | F37 | 31.9° | 179.7° |
| C31 | C30 | C36 | F38 | 152.1° | 59.6° |
| C31 | C30 | C36 | F39 | 88.7° | 60.3° |
| C31 | C30 | C29 | H29 | 180.0° | 179.7° |
| C30 | C36 | F37 | F38 | 120.2° | 120.0° |
| C30 | C36 | F37 | F39 | 117.9° | 120.0° |
| C30 | C36 | F38 | F39 | 116.7° | 119.9° |
| C36 | C30 | C29 | H29 | 0.4° | 0.0° |
| C36 | C30 | C31 | H31 | 0.4° | 0.0° |
| F37 | C36 | F38 | F39 | 122.0° | 120.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H28 | C28 | C29 | H29 | 0.0° | 0.0° |
