242
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N3 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C2 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.52Å | Aromatic |
| C3 | N2 | sing | 1.34Å | 1.39Å | Aromatic |
| C3 | C11 | doub | 1.39Å | 1.47Å | Aromatic |
| N2 | C1 | doub | 1.35Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | N15 | sing | 1.41Å | 1.33Å | |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | C16 | sing | 1.45Å | 1.50Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.49Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| N15 | H151 | sing | 1.00Å | 1.00Å | |
| N15 | H152 | sing | 1.00Å | 1.00Å | |
| C16 | C21 | sing | 1.40Å | 1.48Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.46Å | Aromatic |
| C18 | C29 | sing | 1.45Å | 1.47Å | |
| C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | C25 | sing | 1.50Å | 1.54Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C25 | H253 | sing | 1.10Å | 1.10Å | |
| C29 | N31 | sing | 1.40Å | 1.38Å | |
| C29 | O30 | doub | 1.24Å | 1.25Å | |
| N31 | C32 | sing | 1.42Å | 1.38Å | |
| N31 | HN31 | sing | 1.02Å | 1.00Å | |
| C32 | C37 | doub | 1.38Å | 1.44Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.45Å | Aromatic |
| C33 | C34 | doub | 1.39Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.09Å | 1.08Å | |
| C34 | C35 | sing | 1.39Å | 1.47Å | Aromatic |
| C34 | C5 | sing | 1.49Å | 1.55Å | |
| C35 | C36 | doub | 1.40Å | 1.45Å | Aromatic |
| C35 | H35 | sing | 1.09Å | 1.08Å | |
| C36 | C37 | sing | 1.40Å | 1.43Å | Aromatic |
| C36 | H36 | sing | 1.09Å | 1.08Å | |
| C37 | H37 | sing | 1.09Å | 1.08Å | |
| C5 | F1 | sing | 1.37Å | 1.31Å | |
| C5 | F2 | sing | 1.36Å | 1.33Å | |
| C5 | F3 | sing | 1.37Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C4 | C2 | 118.6° | 123.9° |
| N3 | C4 | H4 | 120.7° | 114.6° |
| C4 | N3 | C1 | 122.2° | 114.7° |
| C2 | C4 | H4 | 120.7° | 121.5° |
| C4 | C2 | C8 | 122.3° | 122.9° |
| C4 | C2 | C3 | 117.3° | 116.2° |
| C8 | C2 | C3 | 120.4° | 121.0° |
| C2 | C8 | C9 | 118.8° | 120.0° |
| C2 | C8 | H8 | 120.6° | 119.9° |
| C2 | C3 | N2 | 118.6° | 121.5° |
| C2 | C3 | C11 | 120.3° | 117.8° |
| N2 | C3 | C11 | 121.1° | 120.8° |
| C3 | N2 | C1 | 119.1° | 116.7° |
| C3 | C11 | C10 | 117.4° | 121.6° |
| C3 | C11 | H11 | 121.3° | 119.8° |
| N2 | C1 | N3 | 124.2° | 127.1° |
| N2 | C1 | N15 | 116.8° | 116.4° |
| N3 | C1 | N15 | 119.0° | 116.5° |
| C1 | N15 | H151 | 109.5° | 119.1° |
| C1 | N15 | H152 | 109.5° | 119.1° |
| C9 | C8 | H8 | 120.6° | 120.1° |
| C8 | C9 | C16 | 118.7° | 120.2° |
| C8 | C9 | C10 | 121.6° | 119.6° |
| C16 | C9 | C10 | 119.7° | 120.2° |
| C9 | C16 | C21 | 123.8° | 121.2° |
| C9 | C16 | C17 | 116.6° | 119.1° |
| C9 | C10 | C11 | 121.5° | 120.1° |
| C9 | C10 | H10 | 119.2° | 120.9° |
| C11 | C10 | H10 | 119.2° | 119.0° |
| C10 | C11 | H11 | 121.3° | 118.7° |
| H151 | N15 | H152 | 109.5° | 121.5° |
| C21 | C16 | C17 | 119.7° | 119.7° |
| C16 | C21 | C20 | 120.5° | 120.1° |
| C16 | C21 | C25 | 123.2° | 121.4° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C16 | C17 | H17 | 120.3° | 120.2° |
| C18 | C17 | H17 | 120.3° | 119.7° |
| C17 | C18 | C19 | 121.4° | 120.0° |
| C17 | C18 | C29 | 115.6° | 120.0° |
| C19 | C18 | C29 | 123.0° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.6° |
| C18 | C29 | N31 | 116.9° | 115.1° |
| C18 | C29 | O30 | 121.5° | 121.7° |
| C20 | C19 | H19 | 119.9° | 119.4° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C19 | C20 | H20 | 120.5° | 119.4° |
| C21 | C20 | H20 | 120.5° | 120.6° |
| C20 | C21 | C25 | 116.3° | 118.5° |
| C21 | C25 | H251 | 109.5° | 110.2° |
| C21 | C25 | H252 | 109.5° | 111.1° |
| C21 | C25 | H253 | 109.5° | 111.1° |
| H251 | C25 | H252 | 109.5° | 108.7° |
| H251 | C25 | H253 | 109.5° | 108.7° |
| H252 | C25 | H253 | 109.5° | 107.0° |
| N31 | C29 | O30 | 121.6° | 123.2° |
| C29 | N31 | C32 | 126.0° | 128.5° |
| C29 | N31 | HN31 | 117.0° | 115.8° |
| C32 | N31 | HN31 | 117.0° | 115.8° |
| N31 | C32 | C37 | 119.8° | 119.2° |
| N31 | C32 | C33 | 120.9° | 119.2° |
| C37 | C32 | C33 | 119.4° | 121.6° |
| C32 | C37 | C36 | 121.3° | 119.2° |
| C32 | C37 | H37 | 119.3° | 121.5° |
| C32 | C33 | C34 | 121.3° | 119.2° |
| C32 | C33 | H33 | 119.4° | 120.9° |
| C34 | C33 | H33 | 119.3° | 119.9° |
| C33 | C34 | C35 | 118.1° | 120.0° |
| C33 | C34 | C5 | 118.9° | 120.0° |
| C35 | C34 | C5 | 123.0° | 120.0° |
| C34 | C35 | C36 | 121.7° | 120.0° |
| C34 | C35 | H35 | 119.1° | 120.6° |
| C34 | C5 | F1 | 110.2° | 113.6° |
| C34 | C5 | F2 | 109.0° | 112.6° |
| C34 | C5 | F3 | 109.0° | 113.6° |
| C36 | C35 | H35 | 119.1° | 119.4° |
| C35 | C36 | C37 | 118.2° | 120.0° |
| C35 | C36 | H36 | 120.9° | 120.0° |
| C37 | C36 | H36 | 120.9° | 120.0° |
| C36 | C37 | H37 | 119.4° | 119.3° |
| F1 | C5 | F2 | 108.8° | 105.6° |
| F1 | C5 | F3 | 108.2° | 105.1° |
| F2 | C5 | F3 | 111.5° | 105.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C2 | H4 | 180.0° | 180.0° |
| N3 | C4 | C2 | C8 | 179.5° | 180.0° |
| N3 | C4 | C2 | C3 | 0.6° | 0.0° |
| C4 | N3 | C1 | N2 | 0.9° | 0.0° |
| C4 | N3 | C1 | N15 | 179.7° | 180.0° |
| C4 | C2 | C8 | C3 | 178.8° | 180.0° |
| C4 | C2 | C3 | N2 | 0.3° | 0.0° |
| C4 | C2 | C3 | C11 | 179.7° | 180.0° |
| C2 | C4 | N3 | C1 | 0.0° | 0.0° |
| C4 | C2 | C8 | C9 | 179.8° | 180.0° |
| C4 | C2 | C8 | H8 | 0.2° | 0.0° |
| H4 | C4 | C2 | C8 | 0.5° | 0.0° |
| H4 | C4 | C2 | C3 | 179.4° | 180.0° |
| H4 | C4 | N3 | C1 | 180.0° | 180.0° |
| C8 | C2 | C3 | N2 | 179.2° | 180.0° |
| C8 | C2 | C3 | C11 | 0.8° | 0.0° |
| C2 | C8 | C9 | H8 | 180.0° | 180.0° |
| C2 | C8 | C9 | C16 | 178.7° | 180.0° |
| C2 | C8 | C9 | C10 | 0.7° | 0.0° |
| C2 | C3 | N2 | C11 | 180.0° | 180.0° |
| C2 | C3 | N2 | C1 | 0.5° | 0.0° |
| C3 | C2 | C8 | C9 | 1.0° | 0.0° |
| C3 | C2 | C8 | H8 | 179.0° | 180.0° |
| C2 | C3 | C11 | C10 | 0.3° | 0.0° |
| C2 | C3 | C11 | H11 | 179.7° | 180.0° |
| C3 | N2 | C1 | N3 | 1.2° | 0.0° |
| C3 | N2 | C1 | N15 | 180.0° | 179.9° |
| N2 | C3 | C11 | C10 | 179.7° | 180.0° |
| N2 | C3 | C11 | H11 | 0.3° | 0.0° |
| C11 | C3 | N2 | C1 | 179.5° | 180.0° |
| C3 | C11 | C10 | C9 | 0.0° | 0.0° |
| C3 | C11 | C10 | H11 | 180.0° | 180.0° |
| C3 | C11 | C10 | H10 | 180.0° | 180.0° |
| N2 | C1 | N3 | N15 | 178.8° | 180.0° |
| N2 | C1 | N15 | H151 | 113.4° | 144.9° |
| N2 | C1 | N15 | H152 | 126.5° | 28.9° |
| N3 | C1 | N15 | H151 | 67.7° | 35.1° |
| N3 | C1 | N15 | H152 | 52.4° | 151.1° |
| C1 | N15 | H151 | H152 | 120.0° | 173.7° |
| C8 | C9 | C16 | C10 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C8 | C9 | C16 | C21 | 78.1° | 90.0° |
| C8 | C9 | C16 | C17 | 101.8° | 90.0° |
| H8 | C8 | C9 | C16 | 1.3° | 0.0° |
| H8 | C8 | C9 | C10 | 179.3° | 180.0° |
| C16 | C9 | C10 | C11 | 179.2° | 180.0° |
| C16 | C9 | C10 | H10 | 0.9° | 0.1° |
| C9 | C16 | C21 | C17 | 179.9° | 180.0° |
| C9 | C16 | C17 | C18 | 179.9° | 180.0° |
| C9 | C16 | C17 | H17 | 0.1° | 0.0° |
| C9 | C16 | C21 | C20 | 179.3° | 180.0° |
| C9 | C16 | C21 | C25 | 0.7° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C16 | C21 | 101.3° | 90.0° |
| C10 | C9 | C16 | C17 | 78.8° | 90.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.0° |
| C21 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C21 | C20 | C19 | 1.2° | 0.0° |
| C16 | C21 | C20 | C25 | 180.0° | 180.0° |
| C16 | C21 | C20 | H20 | 178.8° | 180.0° |
| C16 | C21 | C25 | H251 | 83.1° | 49.5° |
| C16 | C21 | C25 | H252 | 156.9° | 71.0° |
| C16 | C21 | C25 | H253 | 36.9° | 170.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | C29 | 179.4° | 180.0° |
| C17 | C16 | C21 | C20 | 0.9° | 0.0° |
| C17 | C16 | C21 | C25 | 179.2° | 179.9° |
| C17 | C18 | C19 | C29 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C17 | C18 | C29 | N31 | 166.6° | 153.0° |
| C17 | C18 | C29 | O30 | 15.0° | 28.8° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C29 | 0.6° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.0° |
| C18 | C19 | C20 | H20 | 179.2° | 180.0° |
| C19 | C18 | C29 | N31 | 12.6° | 27.0° |
| C19 | C18 | C29 | O30 | 165.7° | 151.2° |
| C29 | C18 | C19 | C20 | 179.0° | 180.0° |
| C29 | C18 | C19 | H19 | 1.0° | 0.0° |
| C18 | C29 | N31 | O30 | 178.4° | 178.2° |
| C18 | C29 | N31 | C32 | 172.4° | 178.2° |
| C18 | C29 | N31 | HN31 | 7.6° | 1.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C25 | 178.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.2° | 180.0° |
| H19 | C19 | C20 | H20 | 0.8° | 0.0° |
| C20 | C21 | C25 | H251 | 96.9° | 130.5° |
| C20 | C21 | C25 | H252 | 23.1° | 109.0° |
| C20 | C21 | C25 | H253 | 143.1° | 10.0° |
| H20 | C20 | C21 | C25 | 1.2° | 0.1° |
| C21 | C25 | H251 | H252 | 120.0° | 122.0° |
| C21 | C25 | H251 | H253 | 120.0° | 121.9° |
| C21 | C25 | H252 | H253 | 120.0° | 121.4° |
| H251 | C25 | H252 | H253 | 120.0° | 117.2° |
| C29 | N31 | C32 | HN31 | 180.0° | 179.9° |
| C29 | N31 | C32 | C37 | 152.9° | 0.0° |
| C29 | N31 | C32 | C33 | 26.6° | 180.0° |
| O30 | C29 | N31 | C32 | 5.9° | 0.0° |
| O30 | C29 | N31 | HN31 | 174.1° | 179.9° |
| N31 | C32 | C37 | C33 | 179.6° | 180.0° |
| N31 | C32 | C33 | C34 | 179.1° | 179.9° |
| N31 | C32 | C33 | H33 | 0.9° | 0.0° |
| N31 | C32 | C37 | C36 | 179.3° | 179.9° |
| N31 | C32 | C37 | H37 | 0.7° | 0.1° |
| HN31 | N31 | C32 | C37 | 27.1° | 179.9° |
| HN31 | N31 | C32 | C33 | 153.4° | 0.1° |
| C37 | C32 | C33 | C34 | 0.5° | 0.1° |
| C37 | C32 | C33 | H33 | 179.5° | 180.0° |
| C32 | C37 | C36 | C35 | 1.0° | 0.0° |
| C32 | C37 | C36 | H37 | 180.0° | 180.0° |
| C32 | C37 | C36 | H36 | 179.0° | 180.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 1.4° | 0.1° |
| C32 | C33 | C34 | C5 | 179.5° | 179.9° |
| C33 | C32 | C37 | C36 | 0.3° | 0.0° |
| C33 | C32 | C37 | H37 | 179.7° | 180.0° |
| C33 | C34 | C35 | C5 | 178.1° | 179.9° |
| C33 | C34 | C35 | C36 | 2.1° | 0.1° |
| C33 | C34 | C35 | H35 | 177.9° | 180.0° |
| C33 | C34 | C5 | F1 | 43.2° | 59.8° |
| C33 | C34 | C5 | F2 | 76.1° | 60.2° |
| C33 | C34 | C5 | F3 | 161.9° | 179.9° |
| H33 | C33 | C34 | C35 | 178.6° | 180.0° |
| H33 | C33 | C34 | C5 | 0.5° | 0.1° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 2.0° | 0.0° |
| C34 | C35 | C36 | H36 | 178.0° | 180.0° |
| C35 | C34 | C5 | F1 | 134.8° | 120.1° |
| C35 | C34 | C5 | F2 | 105.8° | 120.0° |
| C35 | C34 | C5 | F3 | 16.1° | 0.0° |
| C5 | C34 | C35 | C36 | 179.8° | 179.9° |
| C5 | C34 | C35 | H35 | 0.2° | 0.1° |
| C34 | C5 | F1 | F2 | 119.5° | 123.9° |
| C34 | C5 | F1 | F3 | 119.2° | 124.8° |
| C34 | C5 | F2 | F3 | 120.5° | 124.5° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | H37 | 179.0° | 180.0° |
| H35 | C35 | C36 | C37 | 178.0° | 180.0° |
| H35 | C35 | C36 | H36 | 2.0° | 0.1° |
| H36 | C36 | C37 | H37 | 1.0° | 0.0° |
| F1 | C5 | F2 | F3 | 119.3° | 111.0° |
