935
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.48Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C18 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C20 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | N17 | sing | 1.47Å | 1.48Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | C27 | sing | 1.47Å | 1.48Å | |
| N17 | C28 | sing | 1.47Å | 1.48Å | |
| C18 | N19 | doub | 1.29Å | 1.30Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C20 | F21 | sing | 1.40Å | 1.36Å | |
| C20 | F22 | sing | 1.40Å | 1.36Å | |
| C20 | F23 | sing | 1.40Å | 1.36Å | |
| C24 | N25 | sing | 1.47Å | 1.52Å | |
| C24 | C28 | sing | 1.53Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| N25 | C26 | sing | 1.47Å | 1.52Å | |
| N25 | C29 | sing | 1.47Å | 1.50Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.4° | 121.5° |
| N1 | C2 | C3 | 121.7° | 120.7° |
| N1 | C2 | C7 | 115.3° | 119.6° |
| N1 | C6 | C5 | 124.3° | 120.7° |
| N1 | C6 | C18 | 114.8° | 119.6° |
| C3 | C2 | C7 | 123.0° | 119.7° |
| C2 | C3 | C4 | 119.6° | 119.3° |
| C2 | C3 | H3 | 120.2° | 120.3° |
| C2 | C7 | C8 | 120.7° | 120.1° |
| C2 | C7 | C12 | 122.2° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.4° |
| C3 | C4 | C5 | 119.3° | 118.6° |
| C3 | C4 | H4 | 120.4° | 120.7° |
| C5 | C4 | H4 | 120.4° | 120.7° |
| C4 | C5 | C6 | 117.7° | 119.3° |
| C4 | C5 | H5 | 121.2° | 120.3° |
| C6 | C5 | H5 | 121.1° | 120.4° |
| C5 | C6 | C18 | 120.9° | 119.7° |
| C6 | C18 | N19 | 123.4° | 120.0° |
| C6 | C18 | H18 | 118.3° | 120.0° |
| C8 | C7 | C12 | 117.1° | 119.9° |
| C7 | C8 | C9 | 122.2° | 120.0° |
| C7 | C8 | H8 | 118.9° | 120.0° |
| C7 | C12 | C11 | 121.5° | 119.9° |
| C7 | C12 | H12 | 119.2° | 120.1° |
| C9 | C8 | H8 | 118.9° | 120.0° |
| C8 | C9 | C10 | 119.3° | 120.1° |
| C8 | C9 | C20 | 120.2° | 120.0° |
| C10 | C9 | C20 | 120.5° | 119.9° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C9 | C10 | O13 | 115.8° | 120.0° |
| C9 | C20 | F21 | 113.0° | 109.4° |
| C9 | C20 | F22 | 113.1° | 109.5° |
| C9 | C20 | F23 | 113.4° | 109.5° |
| C11 | C10 | O13 | 124.8° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C10 | O13 | C14 | 118.3° | 117.0° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 119.2° | 120.0° |
| O13 | C14 | C15 | 107.0° | 109.5° |
| O13 | C14 | H14 | 110.3° | 109.5° |
| O13 | C14 | H14A | 110.3° | 109.5° |
| C15 | C14 | H14 | 110.3° | 109.5° |
| C15 | C14 | H14A | 110.3° | 109.5° |
| C14 | C15 | C16 | 111.8° | 109.5° |
| C14 | C15 | H15 | 108.7° | 109.5° |
| C14 | C15 | H15A | 108.7° | 109.5° |
| H14 | C14 | H14A | 108.7° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.7° | 109.5° |
| C15 | C16 | N17 | 112.9° | 109.5° |
| C15 | C16 | H16 | 108.3° | 109.5° |
| C15 | C16 | H16A | 108.3° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| N17 | C16 | H16 | 108.4° | 109.5° |
| N17 | C16 | H16A | 108.3° | 109.5° |
| C16 | N17 | C27 | 110.5° | 111.0° |
| C16 | N17 | C28 | 112.7° | 111.0° |
| H16 | C16 | H16A | 110.6° | 109.5° |
| C27 | N17 | C28 | 110.9° | 110.8° |
| N17 | C27 | C26 | 112.5° | 109.3° |
| N17 | C27 | H27 | 108.5° | 109.5° |
| N17 | C27 | H27A | 108.5° | 109.5° |
| N17 | C28 | C24 | 112.5° | 109.4° |
| N17 | C28 | H28 | 108.5° | 109.5° |
| N17 | C28 | H28A | 108.5° | 109.4° |
| N19 | C18 | H18 | 118.3° | 120.0° |
| C18 | N19 | HN19 | 112.0° | 120.0° |
| F21 | C20 | F22 | 106.0° | 109.4° |
| F21 | C20 | F23 | 105.2° | 109.5° |
| F22 | C20 | F23 | 105.3° | 109.5° |
| N25 | C24 | C28 | 110.2° | 109.3° |
| N25 | C24 | H24 | 109.2° | 109.5° |
| N25 | C24 | H24A | 109.2° | 109.5° |
| C24 | N25 | C26 | 110.5° | 110.9° |
| C24 | N25 | C29 | 112.0° | 111.0° |
| C28 | C24 | H24 | 109.2° | 109.5° |
| C28 | C24 | H24A | 109.2° | 109.5° |
| C24 | C28 | H28 | 108.5° | 109.5° |
| C24 | C28 | H28A | 108.5° | 109.5° |
| H24 | C24 | H24A | 109.7° | 109.5° |
| C26 | N25 | C29 | 112.2° | 111.0° |
| N25 | C26 | C27 | 110.0° | 109.3° |
| N25 | C26 | H26 | 109.3° | 109.5° |
| N25 | C26 | H26A | 109.3° | 109.5° |
| N25 | C29 | H29 | 109.5° | 109.5° |
| N25 | C29 | H29A | 109.5° | 109.5° |
| N25 | C29 | H29B | 109.5° | 109.5° |
| C27 | C26 | H26 | 109.3° | 109.5° |
| C27 | C26 | H26A | 109.3° | 109.5° |
| C26 | C27 | H27 | 108.5° | 109.5° |
| C26 | C27 | H27A | 108.5° | 109.5° |
| H26 | C26 | H26A | 109.6° | 109.5° |
| H27 | C27 | H27A | 110.4° | 109.5° |
| H28 | C28 | H28A | 110.4° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C7 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.7° | 0.0° |
| N1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| C2 | N1 | C6 | C18 | 179.7° | 180.0° |
| N1 | C2 | C7 | C8 | 32.9° | 0.1° |
| N1 | C2 | C7 | C12 | 146.3° | 179.7° |
| C6 | N1 | C2 | C3 | 0.7° | 0.0° |
| C6 | N1 | C2 | C7 | 179.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.1° |
| N1 | C6 | C5 | C18 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 179.8° | 179.9° |
| N1 | C6 | C18 | N19 | 179.8° | 0.0° |
| N1 | C6 | C18 | H18 | 0.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C7 | C8 | 146.8° | 179.9° |
| C3 | C2 | C7 | C12 | 34.0° | 0.2° |
| C7 | C2 | C3 | C4 | 179.6° | 179.9° |
| C7 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | C7 | C8 | C12 | 179.3° | 179.8° |
| C2 | C7 | C8 | C9 | 179.7° | 180.0° |
| C2 | C7 | C8 | H8 | 0.3° | 0.0° |
| C2 | C7 | C12 | C11 | 179.6° | 179.7° |
| C2 | C7 | C12 | H12 | 0.4° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C18 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | C18 | N19 | 0.2° | 180.0° |
| C5 | C6 | C18 | H18 | 179.8° | 0.1° |
| H5 | C5 | C6 | C18 | 0.2° | 0.1° |
| C6 | C18 | N19 | H18 | 180.0° | 180.0° |
| C6 | C18 | N19 | HN19 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | C20 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.3° | 0.5° |
| C8 | C7 | C12 | H12 | 179.7° | 179.7° |
| C12 | C7 | C8 | C9 | 0.4° | 0.2° |
| C12 | C7 | C8 | H8 | 179.6° | 179.8° |
| C7 | C12 | C11 | C10 | 0.2° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C7 | C12 | C11 | H11 | 179.8° | 179.8° |
| C8 | C9 | C10 | C20 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | O13 | 179.9° | 179.9° |
| C8 | C9 | C20 | F21 | 120.3° | 0.0° |
| C8 | C9 | C20 | F22 | 119.3° | 120.0° |
| C8 | C9 | C20 | F23 | 0.6° | 120.0° |
| H8 | C8 | C9 | C10 | 179.6° | 180.0° |
| H8 | C8 | C9 | C20 | 0.0° | 0.0° |
| C9 | C10 | C11 | O13 | 179.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | C10 | O13 | C14 | 172.1° | 180.0° |
| C10 | C9 | C20 | F21 | 59.4° | 180.0° |
| C10 | C9 | C20 | F22 | 61.1° | 60.0° |
| C10 | C9 | C20 | F23 | 179.0° | 60.0° |
| C20 | C9 | C10 | C11 | 179.9° | 180.0° |
| C20 | C9 | C10 | O13 | 0.5° | 0.1° |
| C9 | C20 | F21 | F22 | 124.4° | 120.0° |
| C9 | C20 | F21 | F23 | 124.3° | 120.0° |
| C9 | C20 | F22 | F23 | 124.4° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C10 | O13 | C14 | 8.2° | 0.1° |
| O13 | C10 | C11 | C12 | 179.8° | 179.8° |
| O13 | C10 | C11 | H11 | 0.2° | 0.1° |
| C10 | O13 | C14 | C15 | 175.2° | 180.0° |
| C10 | O13 | C14 | H14 | 64.8° | 59.9° |
| C10 | O13 | C14 | H14A | 55.3° | 60.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| O13 | C14 | C15 | H14 | 120.0° | 120.0° |
| O13 | C14 | C15 | H14A | 120.0° | 120.0° |
| O13 | C14 | H14 | H14A | 121.0° | 120.0° |
| O13 | C14 | C15 | C16 | 177.5° | 180.0° |
| O13 | C14 | C15 | H15 | 57.4° | 60.0° |
| O13 | C14 | C15 | H15A | 62.6° | 60.0° |
| C15 | C14 | H14 | H14A | 121.0° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.0° | 120.0° |
| C14 | C15 | C16 | N17 | 172.8° | 180.0° |
| C14 | C15 | C16 | H16 | 52.8° | 60.0° |
| C14 | C15 | C16 | H16A | 67.2° | 60.0° |
| H14 | C14 | C15 | C16 | 62.6° | 60.0° |
| H14 | C14 | C15 | H15 | 177.4° | 180.0° |
| H14 | C14 | C15 | H15A | 57.4° | 60.0° |
| H14A | C14 | C15 | C16 | 57.5° | 60.0° |
| H14A | C14 | C15 | H15 | 62.6° | 60.0° |
| H14A | C14 | C15 | H15A | 177.5° | 180.0° |
| C16 | C15 | H15 | H15A | 119.0° | 120.0° |
| C15 | C16 | N17 | H16 | 120.0° | 120.0° |
| C15 | C16 | N17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 118.6° | 120.0° |
| C15 | C16 | N17 | C27 | 169.1° | 170.0° |
| C15 | C16 | N17 | C28 | 66.2° | 66.3° |
| H15 | C15 | C16 | N17 | 67.2° | 60.0° |
| H15 | C15 | C16 | H16 | 172.8° | 180.0° |
| H15 | C15 | C16 | H16A | 52.8° | 60.0° |
| H15A | C15 | C16 | N17 | 52.8° | 60.0° |
| H15A | C15 | C16 | H16 | 67.2° | 60.0° |
| H15A | C15 | C16 | H16A | 172.8° | 180.0° |
| N17 | C16 | H16 | H16A | 118.6° | 120.0° |
| C16 | N17 | C27 | C28 | 125.7° | 123.9° |
| C16 | N17 | C28 | C24 | 179.8° | 176.8° |
| C16 | N17 | C27 | C26 | 178.2° | 176.8° |
| C16 | N17 | C27 | H27 | 58.2° | 56.9° |
| C16 | N17 | C27 | H27A | 61.8° | 63.2° |
| C16 | N17 | C28 | H28 | 60.2° | 63.2° |
| C16 | N17 | C28 | H28A | 59.8° | 56.9° |
| H16 | C16 | N17 | C27 | 49.1° | 50.0° |
| H16 | C16 | N17 | C28 | 173.8° | 173.7° |
| H16A | C16 | N17 | C27 | 70.9° | 70.0° |
| H16A | C16 | N17 | C28 | 53.8° | 53.7° |
| C27 | N17 | C28 | C24 | 55.8° | 59.4° |
| N17 | C27 | C26 | N25 | 56.3° | 58.4° |
| N17 | C27 | C26 | H27 | 120.0° | 120.0° |
| N17 | C27 | C26 | H27A | 120.0° | 120.0° |
| N17 | C27 | C26 | H26 | 176.3° | 178.4° |
| N17 | C27 | C26 | H26A | 63.7° | 61.5° |
| N17 | C27 | H27 | H27A | 118.8° | 120.1° |
| C27 | N17 | C28 | H28 | 64.2° | 60.6° |
| C27 | N17 | C28 | H28A | 175.8° | 179.3° |
| N17 | C28 | C24 | N25 | 55.8° | 58.4° |
| N17 | C28 | C24 | H28 | 120.0° | 120.0° |
| N17 | C28 | C24 | H28A | 120.0° | 119.9° |
| N17 | C28 | C24 | H24 | 64.2° | 61.5° |
| N17 | C28 | C24 | H24A | 175.8° | 178.5° |
| C28 | N17 | C27 | C26 | 56.1° | 59.3° |
| C28 | N17 | C27 | H27 | 176.1° | 179.3° |
| C28 | N17 | C27 | H27A | 63.9° | 60.6° |
| N17 | C28 | H28 | H28A | 118.8° | 120.0° |
| H18 | C18 | N19 | HN19 | 0.0° | 0.0° |
| F21 | C20 | F22 | F23 | 111.2° | 120.0° |
| N25 | C24 | C28 | H24 | 120.0° | 119.9° |
| N25 | C24 | C28 | H24A | 120.0° | 120.0° |
| N25 | C24 | H24 | H24A | 119.7° | 120.1° |
| C24 | N25 | C26 | C29 | 125.8° | 123.9° |
| C24 | N25 | C26 | C27 | 55.5° | 59.3° |
| C24 | N25 | C26 | H26 | 175.6° | 179.3° |
| C24 | N25 | C26 | H26A | 64.5° | 60.6° |
| N25 | C24 | C28 | H28 | 64.2° | 61.6° |
| N25 | C24 | C28 | H28A | 175.8° | 178.3° |
| C24 | N25 | C29 | H29 | 180.0° | 60.1° |
| C24 | N25 | C29 | H29A | 60.0° | 180.0° |
| C24 | N25 | C29 | H29B | 60.0° | 60.0° |
| C28 | C24 | H24 | H24A | 119.7° | 120.0° |
| C28 | C24 | N25 | C26 | 55.3° | 59.3° |
| C28 | C24 | N25 | C29 | 178.8° | 176.8° |
| C24 | C28 | H28 | H28A | 118.8° | 120.0° |
| H24 | C24 | N25 | C26 | 64.7° | 60.6° |
| H24 | C24 | N25 | C29 | 61.2° | 63.2° |
| H24 | C24 | C28 | H28 | 175.8° | 178.5° |
| H24 | C24 | C28 | H28A | 55.8° | 58.4° |
| H24A | C24 | N25 | C26 | 175.3° | 179.3° |
| H24A | C24 | N25 | C29 | 58.8° | 56.8° |
| H24A | C24 | C28 | H28 | 55.8° | 58.4° |
| H24A | C24 | C28 | H28A | 64.2° | 61.6° |
| N25 | C26 | C27 | H26 | 120.0° | 119.9° |
| N25 | C26 | C27 | H26A | 120.0° | 119.9° |
| N25 | C26 | H26 | H26A | 119.8° | 120.0° |
| N25 | C26 | C27 | H27 | 176.3° | 178.4° |
| N25 | C26 | C27 | H27A | 63.7° | 61.6° |
| C26 | N25 | C29 | H29 | 55.1° | 63.7° |
| C26 | N25 | C29 | H29A | 175.1° | 56.2° |
| C26 | N25 | C29 | H29B | 64.9° | 176.2° |
| C29 | N25 | C26 | C27 | 178.7° | 176.8° |
| C29 | N25 | C26 | H26 | 58.7° | 56.8° |
| C29 | N25 | C26 | H26A | 61.3° | 63.2° |
| N25 | C29 | H29 | H29A | 120.0° | 120.0° |
| N25 | C29 | H29 | H29B | 120.0° | 120.1° |
| N25 | C29 | H29A | H29B | 120.0° | 120.1° |
| C27 | C26 | H26 | H26A | 119.8° | 120.1° |
| C26 | C27 | H27 | H27A | 118.8° | 120.1° |
| H26 | C26 | C27 | H27 | 63.7° | 61.7° |
| H26 | C26 | C27 | H27A | 56.3° | 58.4° |
| H26A | C26 | C27 | H27 | 56.3° | 58.4° |
| H26A | C26 | C27 | H27A | 176.3° | 178.5° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
