153
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.46Å | 1.53Å | |
| N1 | C6 | sing | 1.35Å | 1.41Å | |
| N1 | C23 | sing | 1.47Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.58Å | |
| C2 | C16 | sing | 1.53Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | O4 | doub | 1.21Å | 1.24Å | |
| C3 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | C8 | sing | 1.48Å | 1.53Å | |
| C8 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | CL14 | sing | 1.74Å | 1.71Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | CL15 | sing | 1.74Å | 1.73Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.56Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | doub | 1.38Å | 1.44Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.45Å | Aromatic |
| C28 | C30 | sing | 1.51Å | 1.54Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | F31 | sing | 1.40Å | 1.34Å | |
| C30 | F32 | sing | 1.40Å | 1.35Å | |
| C30 | F33 | sing | 1.40Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.3° | 120.0° |
| C2 | N1 | C23 | 118.3° | 120.0° |
| N1 | C2 | C3 | 114.1° | 109.5° |
| N1 | C2 | C16 | 112.1° | 109.4° |
| N1 | C2 | H2 | 104.9° | 109.5° |
| C6 | N1 | C23 | 120.3° | 120.0° |
| N1 | C6 | O7 | 122.3° | 120.0° |
| N1 | C6 | C8 | 121.6° | 120.0° |
| N1 | C23 | C24 | 118.1° | 109.5° |
| N1 | C23 | H231 | 109.1° | 109.5° |
| N1 | C23 | H232 | 109.1° | 109.5° |
| C3 | C2 | C16 | 111.4° | 109.5° |
| C3 | C2 | H2 | 105.6° | 109.5° |
| C2 | C3 | O4 | 119.4° | 120.0° |
| C2 | C3 | O5 | 119.1° | 120.0° |
| C16 | C2 | H2 | 108.0° | 109.4° |
| C2 | C16 | C17 | 117.4° | 109.5° |
| C2 | C16 | H161 | 109.4° | 109.4° |
| C2 | C16 | H162 | 109.3° | 109.5° |
| O4 | C3 | O5 | 121.6° | 120.0° |
| C3 | O5 | HO5 | 119.1° | 119.9° |
| O7 | C6 | C8 | 116.1° | 120.0° |
| C6 | C8 | C9 | 117.8° | 120.2° |
| C6 | C8 | C13 | 121.9° | 120.1° |
| C9 | C8 | C13 | 120.3° | 119.7° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C8 | C9 | H9 | 120.6° | 120.1° |
| C8 | C13 | C12 | 119.4° | 119.8° |
| C8 | C13 | CL15 | 121.7° | 120.1° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.2° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C11 | C10 | H10 | 120.6° | 119.9° |
| C10 | C11 | C12 | 120.7° | 120.3° |
| C10 | C11 | CL14 | 119.9° | 119.9° |
| C12 | C11 | CL14 | 119.4° | 119.8° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | CL15 | 118.9° | 120.1° |
| C17 | C16 | H161 | 109.3° | 109.5° |
| C17 | C16 | H162 | 109.4° | 109.5° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C16 | C17 | C22 | 122.4° | 120.0° |
| H161 | C16 | H162 | 100.8° | 109.5° |
| C18 | C17 | C22 | 118.2° | 120.0° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C17 | C22 | C21 | 120.7° | 120.0° |
| C17 | C22 | H22 | 120.0° | 120.0° |
| C19 | C18 | H18 | 118.6° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C24 | C23 | H231 | 109.1° | 109.4° |
| C24 | C23 | H232 | 109.1° | 109.5° |
| C23 | C24 | C25 | 121.6° | 120.0° |
| C23 | C24 | C29 | 122.1° | 120.0° |
| H231 | C23 | H232 | 101.0° | 109.5° |
| C25 | C24 | C29 | 116.4° | 120.0° |
| C24 | C25 | C26 | 122.2° | 120.0° |
| C24 | C25 | H25 | 119.6° | 120.0° |
| C24 | C29 | C28 | 120.6° | 120.0° |
| C24 | C29 | H29 | 119.3° | 120.0° |
| C26 | C25 | H25 | 118.2° | 120.0° |
| C25 | C26 | C27 | 121.5° | 120.0° |
| C25 | C26 | H26 | 119.4° | 120.0° |
| C27 | C26 | H26 | 119.1° | 120.0° |
| C26 | C27 | C28 | 117.7° | 120.0° |
| C26 | C27 | H27 | 121.0° | 120.0° |
| C28 | C27 | H27 | 121.3° | 120.0° |
| C27 | C28 | C29 | 121.6° | 120.0° |
| C27 | C28 | C30 | 120.4° | 120.0° |
| C29 | C28 | C30 | 118.0° | 120.0° |
| C28 | C29 | H29 | 120.1° | 120.0° |
| C28 | C30 | F31 | 110.4° | 109.4° |
| C28 | C30 | F32 | 110.5° | 109.5° |
| C28 | C30 | F33 | 111.4° | 109.5° |
| F31 | C30 | F32 | 108.4° | 109.4° |
| F31 | C30 | F33 | 107.9° | 109.5° |
| F32 | C30 | F33 | 108.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C23 | 178.3° | 179.9° |
| N1 | C2 | C3 | C16 | 128.3° | 120.0° |
| N1 | C2 | C3 | H2 | 114.7° | 120.1° |
| N1 | C2 | C16 | H2 | 115.1° | 120.0° |
| N1 | C2 | C3 | O4 | 177.5° | 4.8° |
| N1 | C2 | C3 | O5 | 1.7° | 175.2° |
| C2 | N1 | C6 | O7 | 152.5° | 14.7° |
| C2 | N1 | C6 | C8 | 28.8° | 165.3° |
| N1 | C2 | C16 | C17 | 80.2° | 56.5° |
| N1 | C2 | C16 | H161 | 154.5° | 63.5° |
| N1 | C2 | C16 | H162 | 45.1° | 176.5° |
| C2 | N1 | C23 | C24 | 118.7° | 80.6° |
| C2 | N1 | C23 | H231 | 6.6° | 159.4° |
| C2 | N1 | C23 | H232 | 116.1° | 39.4° |
| C6 | N1 | C2 | C3 | 66.2° | 138.4° |
| C6 | N1 | C2 | C16 | 165.8° | 101.6° |
| C6 | N1 | C2 | H2 | 48.9° | 18.4° |
| N1 | C6 | O7 | C8 | 178.8° | 180.0° |
| N1 | C6 | C8 | C9 | 103.1° | 37.0° |
| N1 | C6 | C8 | C13 | 77.8° | 143.4° |
| C6 | N1 | C23 | C24 | 62.9° | 99.4° |
| C6 | N1 | C23 | H231 | 171.8° | 20.5° |
| C6 | N1 | C23 | H232 | 62.3° | 140.5° |
| C23 | N1 | C2 | C3 | 112.1° | 41.5° |
| C23 | N1 | C2 | C16 | 15.8° | 78.5° |
| C23 | N1 | C2 | H2 | 132.7° | 161.6° |
| C23 | N1 | C6 | O7 | 25.9° | 165.3° |
| C23 | N1 | C6 | C8 | 152.9° | 14.7° |
| N1 | C23 | C24 | H231 | 125.2° | 119.9° |
| N1 | C23 | C24 | H232 | 125.3° | 120.0° |
| N1 | C23 | H231 | H232 | 114.8° | 120.0° |
| N1 | C23 | C24 | C25 | 54.2° | 67.2° |
| N1 | C23 | C24 | C29 | 126.5° | 113.0° |
| C3 | C2 | C16 | H2 | 115.6° | 120.0° |
| C2 | C3 | O4 | O5 | 179.1° | 180.0° |
| C2 | C3 | O5 | HO5 | 180.0° | 180.0° |
| C3 | C2 | C16 | C17 | 150.5° | 176.5° |
| C3 | C2 | C16 | H161 | 25.2° | 56.5° |
| C3 | C2 | C16 | H162 | 84.3° | 63.5° |
| C16 | C2 | C3 | O4 | 54.3° | 115.2° |
| C16 | C2 | C3 | O5 | 126.6° | 64.8° |
| C2 | C16 | C17 | H161 | 125.3° | 120.0° |
| C2 | C16 | C17 | H162 | 125.3° | 120.0° |
| C2 | C16 | H161 | H162 | 115.1° | 120.0° |
| C2 | C16 | C17 | C18 | 174.2° | 118.5° |
| C2 | C16 | C17 | C22 | 5.7° | 61.9° |
| H2 | C2 | C3 | O4 | 62.8° | 124.8° |
| H2 | C2 | C3 | O5 | 116.4° | 55.1° |
| H2 | C2 | C16 | C17 | 34.9° | 63.4° |
| H2 | C2 | C16 | H161 | 90.4° | 176.5° |
| H2 | C2 | C16 | H162 | 160.1° | 56.6° |
| O4 | C3 | O5 | HO5 | 0.9° | 0.0° |
| O7 | C6 | C8 | C9 | 78.1° | 143.0° |
| O7 | C6 | C8 | C13 | 101.0° | 36.7° |
| C6 | C8 | C9 | C13 | 179.1° | 179.7° |
| C6 | C8 | C9 | C10 | 179.4° | 180.0° |
| C6 | C8 | C9 | H9 | 0.6° | 0.1° |
| C6 | C8 | C13 | C12 | 179.3° | 179.8° |
| C6 | C8 | C13 | CL15 | 0.5° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C8 | C13 | C12 | 0.3° | 0.5° |
| C9 | C8 | C13 | CL15 | 179.6° | 180.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C13 | C8 | C9 | H9 | 179.7° | 179.8° |
| C8 | C13 | C12 | C11 | 0.2° | 0.5° |
| C8 | C13 | C12 | CL15 | 179.8° | 179.5° |
| C8 | C13 | C12 | H12 | 179.7° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | CL14 | 179.4° | 179.9° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C10 | C11 | C12 | CL14 | 179.6° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | CL14 | 0.7° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | CL15 | 179.6° | 180.0° |
| CL14 | C11 | C12 | C13 | 179.3° | 179.7° |
| CL14 | C11 | C12 | H12 | 0.7° | 0.1° |
| H12 | C12 | C13 | CL15 | 0.4° | 0.2° |
| C17 | C16 | H161 | H162 | 115.1° | 120.1° |
| C16 | C17 | C18 | C22 | 179.8° | 179.7° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 0.1° | 0.0° |
| C16 | C17 | C22 | C21 | 179.8° | 179.8° |
| C16 | C17 | C22 | H22 | 0.2° | 0.3° |
| H161 | C16 | C17 | C18 | 60.6° | 1.5° |
| H161 | C16 | C17 | C22 | 119.6° | 178.2° |
| H162 | C16 | C17 | C18 | 48.9° | 121.5° |
| H162 | C16 | C17 | C22 | 130.9° | 58.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.5° |
| C18 | C17 | C22 | H22 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.3° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.5° |
| C17 | C22 | C21 | H21 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 179.9° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.8° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.3° |
| C24 | C23 | H231 | H232 | 114.8° | 120.0° |
| C23 | C24 | C25 | C29 | 179.4° | 179.8° |
| C23 | C24 | C25 | C26 | 179.7° | 180.0° |
| C23 | C24 | C25 | H25 | 0.3° | 0.0° |
| C23 | C24 | C29 | C28 | 179.7° | 179.8° |
| C23 | C24 | C29 | H29 | 0.4° | 0.2° |
| H231 | C23 | C24 | C25 | 179.4° | 52.7° |
| H231 | C23 | C24 | C29 | 1.2° | 127.0° |
| H232 | C23 | C24 | C25 | 71.1° | 172.8° |
| H232 | C23 | C24 | C29 | 108.3° | 7.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H26 | 179.8° | 179.9° |
| C25 | C24 | C29 | C28 | 0.3° | 0.5° |
| C25 | C24 | C29 | H29 | 179.7° | 180.0° |
| C29 | C24 | C25 | C26 | 0.4° | 0.2° |
| C29 | C24 | C25 | H25 | 179.6° | 179.8° |
| C24 | C29 | C28 | C27 | 0.0° | 0.5° |
| C24 | C29 | C28 | H29 | 180.0° | 179.6° |
| C24 | C29 | C28 | C30 | 179.6° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 179.9° |
| H25 | C25 | C26 | C27 | 179.8° | 180.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.2° | 0.2° |
| C26 | C27 | C28 | C30 | 179.4° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 179.9° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C27 | C28 | C29 | C30 | 179.6° | 179.8° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| C27 | C28 | C30 | F31 | 82.4° | 5.0° |
| C27 | C28 | C30 | F32 | 157.6° | 125.0° |
| C27 | C28 | C30 | F33 | 37.6° | 115.0° |
| H27 | C27 | C28 | C29 | 179.8° | 179.9° |
| H27 | C27 | C28 | C30 | 0.6° | 0.1° |
| C29 | C28 | C30 | F31 | 98.0° | 174.8° |
| C29 | C28 | C30 | F32 | 22.0° | 54.9° |
| C29 | C28 | C30 | F33 | 142.1° | 65.2° |
| C30 | C28 | C29 | H29 | 0.4° | 0.2° |
| C28 | C30 | F31 | F32 | 121.2° | 120.0° |
| C28 | C30 | F31 | F33 | 122.0° | 120.0° |
| C28 | C30 | F32 | F33 | 122.1° | 120.1° |
| F31 | C30 | F32 | F33 | 116.7° | 120.0° |
