187
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C20 | sing | 1.48Å | 1.49Å | |
| C20 | N3 | doub | 1.30Å | 1.33Å | |
| C20 | N4 | sing | 1.38Å | 1.36Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| N1 | N6 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| N6 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| N5 | C7 | sing | 1.40Å | 1.40Å | |
| N5 | C8 | sing | 1.35Å | 1.28Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C7 | C44 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C44 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C44 | F4 | sing | 1.35Å | 1.31Å | |
| C14 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C16 | N7 | sing | 1.40Å | 1.33Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| N7 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| N7 | C15 | sing | 1.36Å | 1.34Å | Aromatic |
| C18 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C9 | C23 | doub | 1.41Å | 1.49Å | Aromatic |
| C9 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C23 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C23 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C8 | sing | 1.47Å | 1.36Å | |
| C12 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C8 | O3 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | F1 | sing | 1.40Å | 1.28Å | |
| C11 | F3 | sing | 1.40Å | 1.28Å | |
| C11 | F2 | sing | 1.40Å | 1.25Å | |
| C17 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C21 | C25 | sing | 1.39Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C25 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | C3 | 118.5° | 120.2° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | C5 | 121.0° | 119.8° |
| C1 | C6 | C20 | 118.9° | 120.1° |
| C3 | C2 | H2 | 121.7° | 119.9° |
| C2 | C3 | C4 | 123.6° | 120.2° |
| C2 | C3 | H3 | 117.9° | 120.0° |
| C4 | C3 | H3 | 118.4° | 119.9° |
| C3 | C4 | C5 | 115.5° | 120.0° |
| C3 | C4 | N1 | 120.8° | 120.0° |
| C5 | C4 | N1 | 123.3° | 120.0° |
| C4 | C5 | C6 | 121.0° | 119.8° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C4 | N1 | N6 | 126.1° | 126.2° |
| C4 | N1 | C13 | 127.5° | 126.2° |
| C6 | C5 | H5 | 118.9° | 120.1° |
| C5 | C6 | C20 | 120.0° | 120.1° |
| C6 | C20 | N3 | 115.7° | 120.0° |
| C6 | C20 | N4 | 121.2° | 120.0° |
| N3 | C20 | N4 | 123.1° | 120.0° |
| C20 | N3 | HN3 | 95.1° | 120.0° |
| C20 | N4 | HN41 | 121.2° | 120.0° |
| C20 | N4 | HN42 | 108.0° | 120.1° |
| HN41 | N4 | HN42 | 108.0° | 120.0° |
| N6 | N1 | C13 | 106.4° | 107.7° |
| N1 | N6 | C10 | 113.0° | 108.8° |
| N1 | C13 | C12 | 110.0° | 107.0° |
| N1 | C13 | C8 | 124.8° | 126.5° |
| N6 | C10 | C12 | 106.4° | 108.8° |
| N6 | C10 | C11 | 123.4° | 125.6° |
| C7 | N5 | C8 | 117.5° | 120.0° |
| C7 | N5 | HN5 | 125.3° | 120.0° |
| N5 | C7 | C44 | 117.4° | 120.0° |
| N5 | C7 | C22 | 121.5° | 120.0° |
| C8 | N5 | HN5 | 117.1° | 120.0° |
| N5 | C8 | C13 | 121.4° | 120.0° |
| N5 | C8 | O3 | 120.4° | 120.1° |
| C44 | C7 | C22 | 120.7° | 120.0° |
| C7 | C44 | C14 | 119.7° | 119.9° |
| C7 | C44 | F4 | 115.6° | 120.0° |
| C7 | C22 | C18 | 120.7° | 120.0° |
| C7 | C22 | H22 | 120.2° | 119.9° |
| C14 | C44 | F4 | 124.7° | 120.0° |
| C44 | C14 | C16 | 119.3° | 120.0° |
| C44 | C14 | H14 | 120.4° | 120.0° |
| C16 | C14 | H14 | 120.3° | 120.0° |
| C14 | C16 | N7 | 120.1° | 120.0° |
| C14 | C16 | C18 | 121.0° | 120.0° |
| N7 | C16 | C18 | 116.8° | 120.0° |
| C16 | N7 | C9 | 130.5° | 126.4° |
| C16 | N7 | C15 | 119.0° | 126.3° |
| C16 | C18 | C22 | 118.6° | 120.1° |
| C16 | C18 | H18 | 121.1° | 119.9° |
| C9 | N7 | C15 | 109.7° | 107.3° |
| N7 | C9 | C23 | 105.4° | 106.0° |
| N7 | C9 | C27 | 135.7° | 134.1° |
| N7 | C15 | N2 | 109.5° | 110.0° |
| N7 | C15 | H15 | 124.7° | 125.0° |
| C22 | C18 | H18 | 120.3° | 120.0° |
| C18 | C22 | H22 | 119.0° | 120.1° |
| C23 | C9 | C27 | 118.8° | 119.9° |
| C9 | C23 | N2 | 104.5° | 107.0° |
| C9 | C23 | C17 | 123.3° | 119.5° |
| C9 | C27 | C25 | 116.5° | 119.9° |
| C9 | C27 | H27 | 120.5° | 120.1° |
| N2 | C15 | H15 | 125.8° | 125.0° |
| C15 | N2 | C23 | 110.8° | 109.7° |
| N2 | C23 | C17 | 132.1° | 133.6° |
| C23 | C17 | C21 | 116.9° | 119.8° |
| C23 | C17 | H17 | 122.3° | 120.1° |
| C12 | C13 | C8 | 125.1° | 126.5° |
| C13 | C12 | C10 | 104.2° | 107.7° |
| C13 | C12 | H12 | 127.5° | 126.2° |
| C13 | C8 | O3 | 118.2° | 119.9° |
| C10 | C12 | H12 | 128.3° | 126.1° |
| C12 | C10 | C11 | 130.0° | 125.6° |
| C10 | C11 | F1 | 117.3° | 109.5° |
| C10 | C11 | F3 | 113.3° | 109.5° |
| C10 | C11 | F2 | 105.8° | 109.5° |
| F1 | C11 | F3 | 107.8° | 109.5° |
| F1 | C11 | F2 | 103.3° | 109.4° |
| F3 | C11 | F2 | 108.5° | 109.5° |
| C21 | C17 | H17 | 120.8° | 120.1° |
| C17 | C21 | C25 | 120.1° | 120.5° |
| C17 | C21 | H21 | 118.2° | 119.8° |
| C25 | C21 | H21 | 121.7° | 119.7° |
| C21 | C25 | C27 | 124.3° | 120.4° |
| C21 | C25 | H25 | 118.2° | 119.8° |
| C27 | C25 | H25 | 117.5° | 119.8° |
| C25 | C27 | H27 | 123.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 2.3° | 0.2° |
| C2 | C1 | C6 | C20 | 173.1° | 179.9° |
| C6 | C1 | C2 | C3 | 3.2° | 0.1° |
| C6 | C1 | C2 | H2 | 176.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.6° |
| C1 | C6 | C5 | C20 | 175.4° | 179.7° |
| C1 | C6 | C5 | H5 | 178.5° | 180.0° |
| C1 | C6 | C20 | N3 | 163.8° | 180.0° |
| C1 | C6 | C20 | N4 | 14.8° | 0.0° |
| H1 | C1 | C2 | C3 | 176.8° | 180.0° |
| H1 | C1 | C2 | H2 | 3.3° | 0.0° |
| H1 | C1 | C6 | C5 | 177.7° | 179.8° |
| H1 | C1 | C6 | C20 | 6.9° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.2° | 0.3° |
| C2 | C3 | C4 | N1 | 169.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 179.9° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | N1 | 172.6° | 179.7° |
| C3 | C4 | C5 | C6 | 4.1° | 0.6° |
| C3 | C4 | C5 | H5 | 175.9° | 179.9° |
| C3 | C4 | N1 | N6 | 102.2° | 132.7° |
| C3 | C4 | N1 | C13 | 80.4° | 47.7° |
| H3 | C3 | C4 | C5 | 176.8° | 179.7° |
| H3 | C3 | C4 | N1 | 10.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C20 | 176.9° | 179.7° |
| C5 | C4 | N1 | N6 | 70.0° | 47.0° |
| C5 | C4 | N1 | C13 | 107.3° | 132.6° |
| N1 | C4 | C5 | C6 | 168.6° | 179.7° |
| N1 | C4 | C5 | H5 | 11.4° | 0.2° |
| C4 | N1 | N6 | C13 | 177.8° | 179.7° |
| C4 | N1 | N6 | C10 | 176.9° | 180.0° |
| C4 | N1 | C13 | C12 | 176.8° | 179.9° |
| C4 | N1 | C13 | C8 | 7.9° | 0.3° |
| C5 | C6 | C20 | N3 | 11.6° | 0.3° |
| C5 | C6 | C20 | N4 | 169.8° | 179.7° |
| H5 | C5 | C6 | C20 | 3.1° | 0.3° |
| C6 | C20 | N3 | N4 | 178.6° | 180.0° |
| C6 | C20 | N3 | HN3 | 148.4° | 0.0° |
| C6 | C20 | N4 | HN41 | 180.0° | 179.9° |
| C6 | C20 | N4 | HN42 | 54.8° | 0.2° |
| N3 | C20 | N4 | HN41 | 1.5° | 0.1° |
| N3 | C20 | N4 | HN42 | 126.8° | 179.8° |
| N4 | C20 | N3 | HN3 | 30.2° | 180.0° |
| C20 | N4 | HN41 | HN42 | 125.2° | 179.8° |
| N6 | N1 | C13 | C12 | 0.9° | 0.4° |
| N6 | N1 | C13 | C8 | 174.3° | 180.0° |
| N1 | N6 | C10 | C12 | 0.5° | 0.0° |
| N1 | N6 | C10 | C11 | 175.2° | 180.0° |
| C13 | N1 | N6 | C10 | 0.9° | 0.3° |
| N1 | C13 | C8 | N5 | 161.7° | 173.6° |
| N1 | C13 | C12 | C8 | 175.2° | 179.6° |
| N1 | C13 | C12 | C10 | 0.6° | 0.4° |
| N1 | C13 | C12 | H12 | 179.3° | 179.8° |
| N1 | C13 | C8 | O3 | 15.9° | 6.5° |
| N6 | C10 | C12 | C13 | 0.1° | 0.2° |
| N6 | C10 | C12 | C11 | 175.2° | 180.0° |
| N6 | C10 | C12 | H12 | 179.8° | 180.0° |
| N6 | C10 | C11 | F1 | 5.0° | 5.0° |
| N6 | C10 | C11 | F3 | 131.7° | 125.0° |
| N6 | C10 | C11 | F2 | 109.6° | 115.0° |
| C7 | N5 | C8 | HN5 | 180.0° | 180.0° |
| N5 | C7 | C44 | C22 | 173.2° | 179.7° |
| N5 | C7 | C44 | C14 | 171.9° | 179.8° |
| N5 | C7 | C44 | F4 | 7.2° | 0.2° |
| N5 | C7 | C22 | C18 | 171.5° | 180.0° |
| N5 | C7 | C22 | H22 | 8.5° | 0.0° |
| C7 | N5 | C8 | C13 | 165.7° | 176.4° |
| C7 | N5 | C8 | O3 | 11.9° | 3.5° |
| C8 | N5 | C7 | C44 | 129.1° | 151.7° |
| C8 | N5 | C7 | C22 | 57.8° | 28.0° |
| N5 | C8 | C13 | C12 | 23.7° | 5.8° |
| N5 | C8 | C13 | O3 | 177.6° | 179.9° |
| HN5 | N5 | C7 | C44 | 50.9° | 28.3° |
| HN5 | N5 | C7 | C22 | 122.2° | 152.0° |
| HN5 | N5 | C8 | C13 | 14.3° | 3.6° |
| HN5 | N5 | C8 | O3 | 168.1° | 176.5° |
| C7 | C44 | C14 | F4 | 179.0° | 179.6° |
| C7 | C44 | C14 | C16 | 1.3° | 0.4° |
| C7 | C44 | C14 | H14 | 178.7° | 179.8° |
| C44 | C7 | C22 | C18 | 1.4° | 0.3° |
| C44 | C7 | C22 | H22 | 178.6° | 179.8° |
| C22 | C7 | C44 | C14 | 1.3° | 0.5° |
| C22 | C7 | C44 | F4 | 179.7° | 179.9° |
| C7 | C22 | C18 | C16 | 1.6° | 0.0° |
| C7 | C22 | C18 | H22 | 180.0° | 179.9° |
| C7 | C22 | C18 | H18 | 178.4° | 180.0° |
| C44 | C14 | C16 | H14 | 180.0° | 179.8° |
| C44 | C14 | C16 | N7 | 161.1° | 179.8° |
| C44 | C14 | C16 | C18 | 1.5° | 0.2° |
| F4 | C44 | C14 | C16 | 179.7° | 180.0° |
| F4 | C44 | C14 | H14 | 0.3° | 0.2° |
| C14 | C16 | N7 | C18 | 163.3° | 179.9° |
| C14 | C16 | N7 | C9 | 155.8° | 50.2° |
| C14 | C16 | N7 | C15 | 35.2° | 130.0° |
| C14 | C16 | C18 | C22 | 1.7° | 0.0° |
| C14 | C16 | C18 | H18 | 178.4° | 180.0° |
| H14 | C14 | C16 | N7 | 18.9° | 0.0° |
| H14 | C14 | C16 | C18 | 178.5° | 180.0° |
| C16 | N7 | C9 | C15 | 169.8° | 179.8° |
| N7 | C16 | C18 | C22 | 161.5° | 180.0° |
| N7 | C16 | C18 | H18 | 18.5° | 0.1° |
| C16 | N7 | C9 | C23 | 171.8° | 179.8° |
| C16 | N7 | C9 | C27 | 13.2° | 0.7° |
| C16 | N7 | C15 | N2 | 171.4° | 180.0° |
| C16 | N7 | C15 | H15 | 8.6° | 0.1° |
| C18 | C16 | N7 | C9 | 40.9° | 129.7° |
| C18 | C16 | N7 | C15 | 128.1° | 50.1° |
| C16 | C18 | C22 | H18 | 180.0° | 180.0° |
| C16 | C18 | C22 | H22 | 178.4° | 180.0° |
| N7 | C9 | C23 | C27 | 176.0° | 179.3° |
| C9 | N7 | C15 | N2 | 0.2° | 0.2° |
| C9 | N7 | C15 | H15 | 179.8° | 179.8° |
| N7 | C9 | C23 | N2 | 2.9° | 0.4° |
| N7 | C9 | C23 | C17 | 172.9° | 179.9° |
| N7 | C9 | C27 | C25 | 171.2° | 179.7° |
| N7 | C9 | C27 | H27 | 8.8° | 0.7° |
| C15 | N7 | C9 | C23 | 1.9° | 0.3° |
| C15 | N7 | C9 | C27 | 176.9° | 179.5° |
| N7 | C15 | N2 | H15 | 180.0° | 180.0° |
| N7 | C15 | N2 | C23 | 1.9° | 0.1° |
| H18 | C18 | C22 | H22 | 1.6° | 0.0° |
| C9 | C23 | N2 | C15 | 2.9° | 0.3° |
| C9 | C23 | N2 | C17 | 175.3° | 179.7° |
| C9 | C23 | C17 | C21 | 0.4° | 0.3° |
| C9 | C23 | C17 | H17 | 179.6° | 179.7° |
| C23 | C9 | C27 | C25 | 3.3° | 0.6° |
| C23 | C9 | C27 | H27 | 176.7° | 179.7° |
| C27 | C9 | C23 | N2 | 179.0° | 179.7° |
| C27 | C9 | C23 | C17 | 3.1° | 0.6° |
| C9 | C27 | C25 | C21 | 1.2° | 0.4° |
| C9 | C27 | C25 | H27 | 180.0° | 179.6° |
| C9 | C27 | C25 | H25 | 178.7° | 179.7° |
| C15 | N2 | C23 | C17 | 172.4° | 180.0° |
| H15 | C15 | N2 | C23 | 178.1° | 180.0° |
| N2 | C23 | C17 | C21 | 174.9° | 179.9° |
| N2 | C23 | C17 | H17 | 5.0° | 0.0° |
| C23 | C17 | C21 | H17 | 180.0° | 180.0° |
| C23 | C17 | C21 | C25 | 1.9° | 0.0° |
| C23 | C17 | C21 | H21 | 178.1° | 180.0° |
| C13 | C12 | C10 | H12 | 179.9° | 179.7° |
| C12 | C13 | C8 | O3 | 158.6° | 174.1° |
| C13 | C12 | C10 | C11 | 175.3° | 179.7° |
| C8 | C13 | C12 | C10 | 174.6° | 180.0° |
| C8 | C13 | C12 | H12 | 5.5° | 0.3° |
| C12 | C10 | C11 | F1 | 169.5° | 175.0° |
| C12 | C10 | C11 | F3 | 42.8° | 55.0° |
| C12 | C10 | C11 | F2 | 75.9° | 65.0° |
| H12 | C12 | C10 | C11 | 4.6° | 0.0° |
| C10 | C11 | F1 | F3 | 129.4° | 120.0° |
| C10 | C11 | F1 | F2 | 115.9° | 120.0° |
| C10 | C11 | F3 | F2 | 117.2° | 120.0° |
| F1 | C11 | F3 | F2 | 111.2° | 120.0° |
| C17 | C21 | C25 | H21 | 180.0° | 179.9° |
| C17 | C21 | C25 | C27 | 1.5° | 0.0° |
| C17 | C21 | C25 | H25 | 178.5° | 180.0° |
| H17 | C17 | C21 | C25 | 178.2° | 180.0° |
| H17 | C17 | C21 | H21 | 1.9° | 0.1° |
| C21 | C25 | C27 | H25 | 179.9° | 180.0° |
| C21 | C25 | C27 | H27 | 178.8° | 180.0° |
| H21 | C21 | C25 | C27 | 178.5° | 179.9° |
| H21 | C21 | C25 | H25 | 1.5° | 0.0° |
| H25 | C25 | C27 | H27 | 1.3° | 0.0° |
