93N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.48Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | 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 | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C18 | sing | 1.43Å | 1.43Å | |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C9 | sing | 1.51Å | 1.52Å | |
| O13 | C10 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 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 | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N17 | C16 | sing | 1.47Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C27 | N17 | sing | 1.47Å | 1.52Å | |
| C28 | N17 | sing | 1.47Å | 1.51Å | |
| C18 | N19 | trip | 1.14Å | 1.16Å | |
| F21 | C20 | sing | 1.40Å | 1.36Å | |
| C20 | F23 | sing | 1.40Å | 1.35Å | |
| C20 | F22 | sing | 1.40Å | 1.35Å | |
| N25 | C24 | 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 | |
| C29 | N25 | sing | 1.47Å | 1.52Å | |
| N25 | C26 | sing | 1.47Å | 1.51Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| 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 | 119.1° | 121.4° |
| N1 | C2 | C7 | 114.4° | 119.6° |
| N1 | C2 | C3 | 120.6° | 120.7° |
| N1 | C6 | C5 | 123.1° | 120.7° |
| N1 | C6 | C18 | 114.3° | 119.7° |
| C7 | C2 | C3 | 124.9° | 119.7° |
| C2 | C7 | C12 | 120.5° | 120.1° |
| C2 | C7 | C8 | 122.5° | 120.1° |
| C2 | C3 | C4 | 119.4° | 119.3° |
| C2 | C3 | H3 | 120.3° | 120.3° |
| C4 | C3 | H3 | 120.3° | 120.4° |
| C3 | C4 | C5 | 120.1° | 118.6° |
| C3 | C4 | H4 | 120.0° | 120.7° |
| C5 | C4 | H4 | 120.0° | 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 | 122.6° | 119.7° |
| C6 | C18 | N19 | 174.3° | 180.0° |
| C12 | C7 | C8 | 117.0° | 119.8° |
| C7 | C12 | C11 | 122.1° | 120.0° |
| C7 | C12 | H12 | 119.0° | 120.1° |
| C7 | C8 | C9 | 121.9° | 119.9° |
| C7 | C8 | H8 | 119.1° | 120.0° |
| C9 | C8 | H8 | 119.0° | 120.0° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C8 | C9 | C20 | 118.4° | 120.0° |
| C10 | C9 | C20 | 122.5° | 120.0° |
| C9 | C10 | O13 | 118.5° | 119.9° |
| C9 | C10 | C11 | 119.0° | 120.2° |
| C9 | C20 | F21 | 116.7° | 109.5° |
| C9 | C20 | F23 | 112.9° | 109.5° |
| C9 | C20 | F22 | 114.1° | 109.5° |
| O13 | C10 | C11 | 122.5° | 119.9° |
| C10 | O13 | C14 | 118.5° | 117.0° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | H12 | 118.9° | 119.9° |
| O13 | C14 | C15 | 111.8° | 109.5° |
| O13 | C14 | H14 | 108.7° | 109.5° |
| O13 | C14 | H14A | 108.7° | 109.5° |
| C15 | C14 | H14 | 108.7° | 109.4° |
| C15 | C14 | H14A | 108.7° | 109.4° |
| C14 | C15 | C16 | 111.7° | 109.5° |
| C14 | C15 | H15 | 108.7° | 109.4° |
| C14 | C15 | H15A | 108.7° | 109.4° |
| H14 | C14 | H14A | 110.2° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.7° | 109.5° |
| C15 | C16 | N17 | 113.7° | 109.4° |
| C15 | C16 | H16 | 108.1° | 109.5° |
| C15 | C16 | H16A | 108.1° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.4° |
| N17 | C16 | H16 | 108.1° | 109.5° |
| N17 | C16 | H16A | 108.1° | 109.4° |
| C16 | N17 | C27 | 112.3° | 111.0° |
| C16 | N17 | C28 | 113.0° | 111.0° |
| H16 | C16 | H16A | 110.8° | 109.5° |
| C27 | N17 | C28 | 113.5° | 110.9° |
| N17 | C27 | C26 | 109.8° | 109.4° |
| N17 | C27 | H27 | 109.3° | 109.5° |
| N17 | C27 | H27A | 109.4° | 109.4° |
| N17 | C28 | C24 | 109.8° | 109.3° |
| N17 | C28 | H28 | 109.4° | 109.5° |
| N17 | C28 | H28A | 109.3° | 109.5° |
| F21 | C20 | F23 | 104.6° | 109.4° |
| F21 | C20 | F22 | 103.3° | 109.5° |
| F23 | C20 | F22 | 103.8° | 109.5° |
| N25 | C24 | C28 | 108.6° | 109.4° |
| N25 | C24 | H24 | 109.8° | 109.5° |
| N25 | C24 | H24A | 109.7° | 109.5° |
| C24 | N25 | C29 | 113.7° | 111.0° |
| C24 | N25 | C26 | 106.3° | 110.9° |
| C28 | C24 | H24 | 109.8° | 109.5° |
| C28 | C24 | H24A | 109.8° | 109.5° |
| C24 | C28 | H28 | 109.3° | 109.5° |
| C24 | C28 | H28A | 109.4° | 109.5° |
| H24 | C24 | H24A | 109.2° | 109.5° |
| C29 | N25 | C26 | 113.2° | 111.0° |
| N25 | C29 | H29 | 109.5° | 109.5° |
| N25 | C29 | H29A | 109.5° | 109.5° |
| N25 | C29 | H29B | 109.5° | 109.5° |
| N25 | C26 | C27 | 108.4° | 109.4° |
| N25 | C26 | H26 | 109.8° | 109.5° |
| N25 | C26 | H26A | 109.8° | 109.5° |
| C27 | C26 | H26 | 109.8° | 109.5° |
| C27 | C26 | H26A | 109.9° | 109.5° |
| C26 | C27 | H27 | 109.3° | 109.5° |
| C26 | C27 | H27A | 109.3° | 109.6° |
| H26 | C26 | H26A | 109.1° | 109.5° |
| H27 | C27 | H27A | 109.6° | 109.5° |
| H28 | C28 | H28A | 109.6° | 109.6° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.5° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C7 | C3 | 177.8° | 180.0° |
| N1 | C2 | C3 | C4 | 1.3° | 0.1° |
| N1 | C2 | C3 | H3 | 178.7° | 179.9° |
| C2 | N1 | C6 | C5 | 0.7° | 0.1° |
| C2 | N1 | C6 | C18 | 178.3° | 180.0° |
| N1 | C2 | C7 | C12 | 20.3° | 179.8° |
| N1 | C2 | C7 | C8 | 157.5° | 0.0° |
| C6 | N1 | C2 | C7 | 179.3° | 180.0° |
| C6 | N1 | C2 | C3 | 1.4° | 0.1° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C5 | C18 | 179.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.9° | 180.0° |
| N1 | C6 | C18 | N19 | 21.6° | 168.0° |
| C7 | C2 | C3 | C4 | 178.9° | 180.0° |
| C7 | C2 | C3 | H3 | 1.0° | 0.0° |
| C2 | C7 | C12 | C8 | 177.9° | 179.8° |
| C2 | C7 | C8 | C9 | 179.0° | 180.0° |
| C2 | C7 | C8 | H8 | 1.1° | 0.0° |
| C2 | C7 | C12 | C11 | 178.9° | 179.8° |
| C2 | C7 | C12 | H12 | 1.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | C7 | C12 | 161.9° | 0.3° |
| C3 | C2 | C7 | C8 | 20.3° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 179.9° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C18 | 179.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C5 | C6 | C18 | N19 | 157.5° | 11.9° |
| H5 | C5 | C6 | C18 | 0.9° | 0.0° |
| C12 | C7 | C8 | C9 | 1.1° | 0.2° |
| C12 | C7 | C8 | H8 | 178.9° | 179.8° |
| C7 | C12 | C11 | C10 | 1.0° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.6° |
| C7 | C12 | C11 | H11 | 179.0° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | C20 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 1.0° | 0.4° |
| C8 | C7 | C12 | H12 | 179.0° | 180.0° |
| C8 | C9 | C10 | C20 | 178.6° | 180.0° |
| C8 | C9 | C10 | O13 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C8 | C9 | C20 | F21 | 128.7° | 120.0° |
| C8 | C9 | C20 | F23 | 110.1° | 0.0° |
| C8 | C9 | C20 | F22 | 8.2° | 120.0° |
| H8 | C8 | C9 | C10 | 178.8° | 180.0° |
| H8 | C8 | C9 | C20 | 0.1° | 0.0° |
| C9 | C10 | O13 | C11 | 178.8° | 180.0° |
| C9 | C10 | C11 | C12 | 1.0° | 0.2° |
| C9 | C10 | C11 | H11 | 179.0° | 179.9° |
| C9 | C10 | O13 | C14 | 126.1° | 180.0° |
| C10 | C9 | C20 | F21 | 52.7° | 60.0° |
| C10 | C9 | C20 | F23 | 68.6° | 180.0° |
| C10 | C9 | C20 | F22 | 173.2° | 60.0° |
| C20 | C9 | C10 | O13 | 1.4° | 0.0° |
| C20 | C9 | C10 | C11 | 179.7° | 180.0° |
| C9 | C20 | F21 | F23 | 125.5° | 120.0° |
| C9 | C20 | F21 | F22 | 126.1° | 120.0° |
| C9 | C20 | F23 | F22 | 124.1° | 120.0° |
| O13 | C10 | C11 | C12 | 179.8° | 179.8° |
| O13 | C10 | C11 | H11 | 0.2° | 0.1° |
| C10 | O13 | C14 | C15 | 158.5° | 180.0° |
| C10 | O13 | C14 | H14 | 38.4° | 60.0° |
| C10 | O13 | C14 | H14A | 81.5° | 60.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| C11 | C10 | O13 | C14 | 55.2° | 0.0° |
| H11 | C11 | C12 | H12 | 1.0° | 0.1° |
| O13 | C14 | C15 | H14 | 120.0° | 120.0° |
| O13 | C14 | C15 | H14A | 120.0° | 120.0° |
| O13 | C14 | H14 | H14A | 119.0° | 120.0° |
| O13 | C14 | C15 | C16 | 83.5° | 180.0° |
| O13 | C14 | C15 | H15 | 36.5° | 59.9° |
| O13 | C14 | C15 | H15A | 156.5° | 60.0° |
| C15 | C14 | H14 | H14A | 119.0° | 119.9° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.1° | 119.9° |
| C14 | C15 | C16 | N17 | 61.8° | 180.0° |
| C14 | C15 | C16 | H16 | 178.2° | 60.0° |
| C14 | C15 | C16 | H16A | 58.2° | 60.0° |
| H14 | C14 | C15 | C16 | 156.5° | 60.0° |
| H14 | C14 | C15 | H15 | 83.5° | 179.9° |
| H14 | C14 | C15 | H15A | 36.5° | 60.0° |
| H14A | C14 | C15 | C16 | 36.5° | 60.0° |
| H14A | C14 | C15 | H15 | 156.5° | 60.1° |
| H14A | C14 | C15 | H15A | 83.5° | 180.0° |
| C16 | C15 | H15 | H15A | 119.1° | 120.0° |
| C15 | C16 | N17 | H16 | 120.0° | 120.0° |
| C15 | C16 | N17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 118.2° | 120.0° |
| C15 | C16 | N17 | C27 | 57.7° | 170.0° |
| C15 | C16 | N17 | C28 | 172.3° | 66.2° |
| H15 | C15 | C16 | N17 | 58.2° | 60.0° |
| H15 | C15 | C16 | H16 | 61.8° | 180.0° |
| H15 | C15 | C16 | H16A | 178.2° | 60.0° |
| H15A | C15 | C16 | N17 | 178.2° | 60.0° |
| H15A | C15 | C16 | H16 | 58.2° | 60.0° |
| H15A | C15 | C16 | H16A | 61.8° | 180.0° |
| N17 | C16 | H16 | H16A | 118.3° | 120.0° |
| C16 | N17 | C27 | C28 | 129.7° | 123.9° |
| C16 | N17 | C28 | C24 | 178.6° | 176.8° |
| C16 | N17 | C27 | C26 | 177.9° | 176.8° |
| C16 | N17 | C27 | H27 | 57.9° | 56.9° |
| C16 | N17 | C27 | H27A | 62.1° | 63.2° |
| C16 | N17 | C28 | H28 | 61.4° | 63.3° |
| C16 | N17 | C28 | H28A | 58.6° | 56.9° |
| H16 | C16 | N17 | C27 | 62.3° | 50.0° |
| H16 | C16 | N17 | C28 | 67.7° | 173.8° |
| H16A | C16 | N17 | C27 | 177.7° | 70.0° |
| H16A | C16 | N17 | C28 | 52.3° | 53.8° |
| C27 | N17 | C28 | C24 | 52.0° | 59.3° |
| N17 | C27 | C26 | N25 | 59.6° | 58.4° |
| N17 | C27 | C26 | H27 | 120.0° | 119.9° |
| N17 | C27 | C26 | H27A | 120.0° | 119.9° |
| N17 | C27 | C26 | H26 | 179.6° | 178.4° |
| N17 | C27 | C26 | H26A | 60.4° | 61.6° |
| N17 | C27 | H27 | H27A | 119.9° | 120.0° |
| C27 | N17 | C28 | H28 | 68.0° | 60.6° |
| C27 | N17 | C28 | H28A | 172.0° | 179.3° |
| N17 | C28 | C24 | N25 | 58.9° | 58.4° |
| N17 | C28 | C24 | H28 | 120.0° | 119.9° |
| N17 | C28 | C24 | H28A | 120.0° | 120.0° |
| N17 | C28 | C24 | H24 | 61.2° | 61.6° |
| N17 | C28 | C24 | H24A | 178.9° | 178.4° |
| C28 | N17 | C27 | C26 | 52.4° | 59.3° |
| C28 | N17 | C27 | H27 | 172.4° | 179.3° |
| C28 | N17 | C27 | H27A | 67.6° | 60.7° |
| N17 | C28 | H28 | H28A | 119.9° | 120.1° |
| F21 | C20 | F23 | F22 | 108.0° | 120.0° |
| N25 | C24 | C28 | H24 | 120.0° | 120.0° |
| N25 | C24 | C28 | H24A | 120.0° | 120.0° |
| N25 | C24 | H24 | H24A | 120.3° | 120.0° |
| C24 | N25 | C29 | C26 | 121.5° | 123.8° |
| C24 | N25 | C26 | C27 | 67.3° | 59.3° |
| C24 | N25 | C26 | H26 | 172.7° | 179.3° |
| C24 | N25 | C26 | H26A | 52.8° | 60.7° |
| N25 | C24 | C28 | H28 | 61.1° | 61.5° |
| N25 | C24 | C28 | H28A | 178.9° | 178.4° |
| C24 | N25 | C29 | H29 | 180.0° | 60.0° |
| C24 | N25 | C29 | H29A | 60.0° | 180.0° |
| C24 | N25 | C29 | H29B | 60.0° | 60.0° |
| C28 | C24 | H24 | H24A | 120.4° | 120.0° |
| C28 | C24 | N25 | C29 | 167.7° | 176.8° |
| C28 | C24 | N25 | C26 | 67.0° | 59.3° |
| C24 | C28 | H28 | H28A | 119.9° | 120.1° |
| H24 | C24 | N25 | C29 | 72.3° | 63.2° |
| H24 | C24 | N25 | C26 | 53.0° | 60.7° |
| H24 | C24 | C28 | H28 | 178.9° | 178.5° |
| H24 | C24 | C28 | H28A | 58.8° | 58.4° |
| H24A | C24 | N25 | C29 | 47.7° | 56.8° |
| H24A | C24 | N25 | C26 | 173.0° | 179.3° |
| H24A | C24 | C28 | H28 | 58.9° | 58.5° |
| H24A | C24 | C28 | H28A | 61.2° | 61.6° |
| C29 | N25 | C26 | C27 | 167.2° | 176.8° |
| C29 | N25 | C26 | H26 | 47.2° | 56.8° |
| C29 | N25 | C26 | H26A | 72.8° | 63.2° |
| N25 | C29 | H29 | H29A | 120.0° | 120.1° |
| N25 | C29 | H29 | H29B | 120.0° | 120.0° |
| N25 | C29 | H29A | H29B | 120.0° | 120.0° |
| N25 | C26 | C27 | H26 | 120.0° | 120.0° |
| N25 | C26 | C27 | H26A | 120.0° | 120.0° |
| N25 | C26 | H26 | H26A | 120.4° | 120.1° |
| N25 | C26 | C27 | H27 | 179.6° | 178.3° |
| N25 | C26 | C27 | H27A | 60.4° | 61.5° |
| C26 | N25 | C29 | H29 | 58.5° | 63.8° |
| C26 | N25 | C29 | H29A | 178.5° | 56.2° |
| C26 | N25 | C29 | H29B | 61.5° | 176.2° |
| C27 | C26 | H26 | H26A | 120.4° | 120.0° |
| C26 | C27 | H27 | H27A | 119.8° | 120.2° |
| H26 | C26 | C27 | H27 | 60.4° | 61.7° |
| H26 | C26 | C27 | H27A | 59.6° | 58.5° |
| H26A | C26 | C27 | H27 | 59.6° | 58.3° |
| H26A | C26 | C27 | H27A | 179.6° | 178.5° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
