3FQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.50Å | 1.46Å | |
C1 | N | sing | 1.46Å | 1.36Å | |
C1 | N2 | sing | 1.47Å | 1.49Å | |
C1 | O1L | sing | 1.43Å | 20.93Å | |
N1 | C3 | sing | 1.39Å | 1.35Å | |
N1 | C | sing | 1.37Å | 1.35Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C2 | C3 | doub | 1.33Å | 1.44Å | |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.46Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | F1 | sing | 1.35Å | 1.37Å | |
C4 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
C4 | N2 | sing | 1.40Å | 1.47Å | |
C3 | N3 | sing | 1.39Å | 1.47Å | |
C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C10 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
C10 | N3 | sing | 1.40Å | 1.48Å | |
C9 | C8 | doub | 1.38Å | 1.48Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C8 | C21 | sing | 1.51Å | 1.56Å | |
C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C16 | O | sing | 1.43Å | 1.46Å | |
C16 | C17 | sing | 1.53Å | 1.56Å | |
C16 | H161 | sing | 1.09Å | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C14 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C13 | O | sing | 1.36Å | 1.40Å | |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C | N | doub | 1.29Å | 1.35Å | |
C | H | sing | 1.08Å | 1.10Å | |
N2 | HA | sing | 0.97Å | 1.02Å | |
N3 | H3 | sing | 0.97Å | 1.02Å | |
C21 | F2 | sing | 1.40Å | 1.29Å | |
C21 | F3 | sing | 1.40Å | 1.40Å | |
C21 | F4 | sing | 1.40Å | 1.38Å | |
C17 | C18 | sing | 1.53Å | 1.56Å | |
C17 | O1 | sing | 1.43Å | 1.43Å | |
C17 | H17 | sing | 1.09Å | 1.12Å | |
C18 | N4 | sing | 1.47Å | 1.52Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C19 | N4 | sing | 1.47Å | 1.49Å | |
C19 | H191 | sing | 1.09Å | 1.11Å | |
C19 | H192 | sing | 1.09Å | 1.12Å | |
C19 | H193 | sing | 1.09Å | 1.11Å | |
C20 | N4 | sing | 1.47Å | 1.50Å | |
C20 | H201 | sing | 1.09Å | 1.11Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
C20 | H203 | sing | 1.09Å | 1.11Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
O1L | H1L | sing | 0.97Å | 22.70Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N | 119.3° | 111.3° |
C2 | C1 | N2 | 120.8° | 109.1° |
C2 | C1 | O1L | 46.7° | 109.1° |
C1 | C2 | C3 | 118.0° | 121.0° |
C1 | C2 | H2 | 121.0° | 119.4° |
N | C1 | N2 | 119.9° | 109.1° |
N | C1 | O1L | 144.6° | 109.1° |
C1 | N | C | 117.9° | 122.9° |
N2 | C1 | O1L | 82.9° | 109.1° |
C1 | N2 | C4 | 128.0° | 120.0° |
C1 | N2 | HA | 116.0° | 120.0° |
C1 | O1L | H1L | 2.4° | 106.8° |
C3 | N1 | C | 118.3° | 119.6° |
C3 | N1 | HN1 | 109.0° | 120.2° |
N1 | C3 | C2 | 119.8° | 119.5° |
N1 | C3 | N3 | 118.0° | 120.3° |
C | N1 | HN1 | 109.0° | 120.2° |
N1 | C | N | 126.7° | 121.3° |
N1 | C | H | 116.6° | 119.3° |
C3 | C2 | H2 | 121.0° | 119.5° |
C2 | C3 | N3 | 122.2° | 120.2° |
C6 | C7 | C8 | 127.8° | 120.2° |
C6 | C7 | H7 | 116.1° | 119.9° |
C7 | C6 | C5 | 120.5° | 120.1° |
C7 | C6 | H6 | 119.8° | 120.0° |
C8 | C7 | H7 | 116.1° | 119.9° |
C7 | C8 | C9 | 105.9° | 120.1° |
C7 | C8 | C21 | 116.6° | 119.9° |
C5 | C6 | H6 | 119.8° | 119.9° |
C6 | C5 | C4 | 119.2° | 119.9° |
C6 | C5 | F1 | 119.4° | 120.1° |
C4 | C5 | F1 | 121.3° | 120.0° |
C5 | C4 | C9 | 117.8° | 119.8° |
C5 | C4 | N2 | 117.7° | 120.1° |
C9 | C4 | N2 | 124.5° | 120.1° |
C4 | C9 | C8 | 127.5° | 119.9° |
C4 | C9 | H9 | 116.2° | 120.1° |
C4 | N2 | HA | 116.0° | 120.0° |
C3 | N3 | C10 | 134.5° | 120.0° |
C3 | N3 | H3 | 112.7° | 120.0° |
C10 | C11 | C12 | 121.1° | 120.0° |
C10 | C11 | H11 | 119.4° | 120.0° |
C11 | C10 | C15 | 118.5° | 120.0° |
C11 | C10 | N3 | 122.4° | 120.0° |
C12 | C11 | H11 | 119.5° | 120.0° |
C11 | C12 | C13 | 120.9° | 120.0° |
C11 | C12 | H12 | 119.5° | 120.0° |
C15 | C10 | N3 | 119.1° | 120.0° |
C10 | C15 | C14 | 120.3° | 120.0° |
C10 | C15 | H15 | 119.9° | 120.0° |
C10 | N3 | H3 | 112.8° | 120.0° |
C8 | C9 | H9 | 116.2° | 120.0° |
C9 | C8 | C21 | 129.0° | 119.9° |
C8 | C21 | F2 | 108.0° | 109.5° |
C8 | C21 | F3 | 113.5° | 109.5° |
C8 | C21 | F4 | 114.6° | 109.5° |
C13 | C12 | H12 | 119.6° | 120.0° |
C12 | C13 | C14 | 119.6° | 120.0° |
C12 | C13 | O | 118.4° | 120.0° |
O | C16 | C17 | 108.8° | 109.5° |
O | C16 | H161 | 112.5° | 109.5° |
O | C16 | H162 | 112.5° | 109.5° |
C16 | O | C13 | 131.2° | 106.8° |
C17 | C16 | H161 | 112.4° | 109.5° |
C17 | C16 | H162 | 112.4° | 109.5° |
C16 | C17 | C18 | 110.7° | 109.5° |
C16 | C17 | O1 | 110.3° | 109.5° |
C16 | C17 | H17 | 108.5° | 109.5° |
H161 | C16 | H162 | 98.0° | 109.4° |
C13 | C14 | C15 | 119.6° | 120.0° |
C13 | C14 | H14 | 120.2° | 120.0° |
C14 | C13 | O | 122.1° | 120.0° |
C15 | C14 | H14 | 120.2° | 120.0° |
C14 | C15 | H15 | 119.8° | 120.0° |
N | C | H | 116.6° | 119.3° |
F2 | C21 | F3 | 106.8° | 109.5° |
F2 | C21 | F4 | 98.6° | 109.4° |
F3 | C21 | F4 | 113.8° | 109.5° |
C18 | C17 | O1 | 110.4° | 109.5° |
C18 | C17 | H17 | 108.4° | 109.5° |
C17 | C18 | N4 | 121.1° | 109.4° |
C17 | C18 | H181 | 108.1° | 109.5° |
C17 | C18 | H182 | 108.1° | 109.4° |
O1 | C17 | H17 | 108.4° | 109.5° |
C17 | O1 | H1 | 110.3° | 106.8° |
N4 | C18 | H181 | 108.1° | 109.5° |
N4 | C18 | H182 | 108.1° | 109.4° |
C18 | N4 | C19 | 113.8° | 106.7° |
C18 | N4 | C20 | 111.7° | 106.6° |
H181 | C18 | H182 | 101.8° | 109.5° |
N4 | C19 | H191 | 113.8° | 109.4° |
N4 | C19 | H192 | 110.6° | 109.5° |
N4 | C19 | H193 | 110.6° | 109.5° |
C19 | N4 | C20 | 109.5° | 106.7° |
H191 | C19 | H192 | 110.6° | 109.5° |
H191 | C19 | H193 | 110.6° | 109.4° |
H192 | C19 | H193 | 99.7° | 109.5° |
N4 | C20 | H201 | 111.7° | 109.5° |
N4 | C20 | H202 | 111.4° | 109.4° |
N4 | C20 | H203 | 111.4° | 109.5° |
H201 | C20 | H202 | 111.4° | 109.4° |
H201 | C20 | H203 | 111.4° | 109.5° |
H202 | C20 | H203 | 99.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N | N2 | 179.7° | 120.4° |
C2 | C1 | N | O1L | 55.4° | 120.5° |
C2 | C1 | N2 | O1L | 28.5° | 119.1° |
C1 | C2 | C3 | N1 | 0.3° | 0.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C2 | C1 | N2 | C4 | 0.1° | 180.0° |
C1 | C2 | C3 | N3 | 180.0° | 179.6° |
C2 | C1 | N | C | 0.4° | 16.4° |
C2 | C1 | N2 | HA | 179.9° | 0.0° |
C2 | C1 | O1L | H1L | 125.9° | 60.0° |
N | C1 | N2 | O1L | 151.2° | 119.1° |
C1 | N | C | N1 | 0.4° | 0.6° |
N | C1 | C2 | C3 | 0.4° | 16.1° |
N | C1 | C2 | H2 | 179.6° | 163.9° |
N | C1 | N2 | C4 | 179.7° | 58.2° |
C1 | N | C | H | 179.6° | 179.5° |
N | C1 | N2 | HA | 0.3° | 121.9° |
N | C1 | O1L | H1L | 45.4° | 61.9° |
N2 | C1 | C2 | C3 | 179.9° | 136.5° |
N2 | C1 | C2 | H2 | 0.1° | 43.5° |
C1 | N2 | C4 | C5 | 69.5° | 179.7° |
C1 | N2 | C4 | C9 | 110.9° | 0.0° |
C1 | N2 | C4 | HA | 180.0° | 180.0° |
N2 | C1 | N | C | 179.9° | 136.8° |
N2 | C1 | O1L | H1L | 88.4° | 179.1° |
O1L | C1 | C2 | C3 | 139.5° | 104.3° |
O1L | C1 | C2 | H2 | 40.5° | 75.6° |
O1L | C1 | N2 | C4 | 28.6° | 60.9° |
O1L | C1 | N | C | 55.8° | 104.1° |
O1L | C1 | N2 | HA | 151.4° | 119.1° |
C3 | N1 | C | HN1 | 125.3° | 179.5° |
N1 | C3 | C2 | N3 | 179.7° | 179.7° |
N1 | C3 | C2 | H2 | 179.7° | 179.4° |
N1 | C3 | N3 | C10 | 179.9° | 5.7° |
C3 | N1 | C | N | 0.3° | 17.2° |
C3 | N1 | C | H | 179.7° | 162.7° |
N1 | C3 | N3 | H3 | 0.1° | 174.4° |
C | N1 | C3 | C2 | 0.3° | 16.8° |
C | N1 | C3 | N3 | 179.9° | 163.0° |
N1 | C | N | H | 180.0° | 179.8° |
HN1 | N1 | C3 | C2 | 125.5° | 162.8° |
HN1 | N1 | C3 | N3 | 54.8° | 17.5° |
HN1 | N1 | C | N | 125.6° | 162.4° |
HN1 | N1 | C | H | 54.4° | 17.8° |
C2 | C3 | N3 | C10 | 0.5° | 174.0° |
C2 | C3 | N3 | H3 | 179.6° | 5.9° |
H2 | C2 | C3 | N3 | 0.0° | 0.3° |
C6 | C7 | C8 | H7 | 180.0° | 180.0° |
C7 | C6 | C5 | H6 | 180.0° | 179.7° |
C7 | C6 | C5 | C4 | 1.9° | 0.6° |
C7 | C6 | C5 | F1 | 179.7° | 180.0° |
C6 | C7 | C8 | C9 | 12.0° | 0.0° |
C6 | C7 | C8 | C21 | 162.9° | 180.0° |
C8 | C7 | C6 | C5 | 5.7° | 0.3° |
C8 | C7 | C6 | H6 | 174.3° | 180.0° |
C7 | C8 | C9 | C4 | 13.0° | 0.0° |
C7 | C8 | C9 | C21 | 146.0° | 180.0° |
C7 | C8 | C9 | H9 | 167.0° | 180.0° |
C7 | C8 | C21 | F2 | 147.5° | 90.0° |
C7 | C8 | C21 | F3 | 94.3° | 30.0° |
C7 | C8 | C21 | F4 | 38.8° | 150.0° |
H7 | C7 | C6 | C5 | 174.2° | 179.7° |
H7 | C7 | C6 | H6 | 5.7° | 0.0° |
H7 | C7 | C8 | C9 | 168.0° | 180.0° |
H7 | C7 | C8 | C21 | 17.1° | 0.1° |
C6 | C5 | C4 | F1 | 177.7° | 179.4° |
C6 | C5 | C4 | C9 | 0.9° | 0.6° |
C6 | C5 | C4 | N2 | 178.7° | 179.7° |
H6 | C6 | C5 | C4 | 178.1° | 179.7° |
H6 | C6 | C5 | F1 | 0.3° | 0.3° |
C5 | C4 | C9 | N2 | 179.6° | 179.7° |
C5 | C4 | C9 | C8 | 7.8° | 0.3° |
C5 | C4 | C9 | H9 | 172.2° | 179.7° |
C5 | C4 | N2 | HA | 110.5° | 0.3° |
F1 | C5 | C4 | C9 | 178.6° | 180.0° |
F1 | C5 | C4 | N2 | 1.0° | 0.3° |
C4 | C9 | C8 | H9 | 180.0° | 180.0° |
C4 | C9 | C8 | C21 | 159.0° | 180.0° |
C9 | C4 | N2 | HA | 69.1° | 180.0° |
N2 | C4 | C9 | C8 | 172.6° | 180.0° |
N2 | C4 | C9 | H9 | 7.4° | 0.0° |
C3 | N3 | C10 | C11 | 36.7° | 37.3° |
C3 | N3 | C10 | C15 | 143.2° | 142.7° |
C3 | N3 | C10 | H3 | 180.0° | 179.9° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C11 | C10 | C15 | N3 | 179.9° | 180.0° |
C10 | C11 | C12 | C13 | 0.0° | 0.0° |
C10 | C11 | C12 | H12 | 180.0° | 180.0° |
C11 | C10 | C15 | C14 | 0.1° | 0.3° |
C11 | C10 | C15 | H15 | 179.9° | 179.9° |
C11 | C10 | N3 | H3 | 143.3° | 142.6° |
C12 | C11 | C10 | C15 | 0.1° | 0.0° |
C12 | C11 | C10 | N3 | 180.0° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.0° | 0.3° |
C11 | C12 | C13 | O | 178.9° | 180.0° |
H11 | C11 | C10 | C15 | 179.9° | 180.0° |
H11 | C11 | C10 | N3 | 0.0° | 0.0° |
H11 | C11 | C12 | C13 | 180.0° | 180.0° |
H11 | C11 | C12 | H12 | 0.0° | 0.0° |
C10 | C15 | C14 | C13 | 0.0° | 0.6° |
C10 | C15 | C14 | H15 | 180.0° | 179.8° |
C10 | C15 | C14 | H14 | 180.0° | 180.0° |
C15 | C10 | N3 | H3 | 36.8° | 37.4° |
N3 | C10 | C15 | C14 | 180.0° | 179.7° |
N3 | C10 | C15 | H15 | 0.0° | 0.1° |
C9 | C8 | C21 | F2 | 4.5° | 90.0° |
C9 | C8 | C21 | F3 | 122.7° | 150.0° |
C9 | C8 | C21 | F4 | 104.2° | 30.0° |
H9 | C9 | C8 | C21 | 20.9° | 0.0° |
C8 | C21 | F2 | F3 | 122.4° | 120.0° |
C8 | C21 | F2 | F4 | 119.5° | 120.0° |
C8 | C21 | F3 | F4 | 133.5° | 120.1° |
C12 | C13 | O | C16 | 124.2° | 180.0° |
C12 | C13 | C14 | O | 178.9° | 179.7° |
C12 | C13 | C14 | C15 | 0.0° | 0.6° |
C12 | C13 | C14 | H14 | 180.0° | 180.0° |
H12 | C12 | C13 | C14 | 180.0° | 179.7° |
H12 | C12 | C13 | O | 1.1° | 0.1° |
O | C16 | C17 | H161 | 125.3° | 120.0° |
O | C16 | C17 | H162 | 125.3° | 120.0° |
O | C16 | H161 | H162 | 118.4° | 120.0° |
C16 | O | C13 | C14 | 56.9° | 0.3° |
O | C16 | C17 | C18 | 36.9° | 175.0° |
O | C16 | C17 | O1 | 85.6° | 65.0° |
O | C16 | C17 | H17 | 155.8° | 55.0° |
C17 | C16 | H161 | H162 | 118.4° | 120.0° |
C17 | C16 | O | C13 | 169.6° | 180.0° |
C16 | C17 | C18 | O1 | 122.5° | 120.0° |
C16 | C17 | C18 | H17 | 118.9° | 120.0° |
C16 | C17 | O1 | H17 | 118.6° | 120.0° |
C16 | C17 | C18 | N4 | 151.7° | 180.0° |
C16 | C17 | C18 | H181 | 83.0° | 60.0° |
C16 | C17 | C18 | H182 | 26.4° | 60.1° |
C16 | C17 | O1 | H1 | 180.0° | 60.0° |
H161 | C16 | O | C13 | 65.2° | 60.0° |
H161 | C16 | C17 | C18 | 162.2° | 54.9° |
H161 | C16 | C17 | O1 | 39.6° | 175.0° |
H161 | C16 | C17 | H17 | 79.0° | 65.0° |
H162 | C16 | O | C13 | 44.3° | 60.0° |
H162 | C16 | C17 | C18 | 88.3° | 65.0° |
H162 | C16 | C17 | O1 | 149.1° | 55.1° |
H162 | C16 | C17 | H17 | 30.5° | 175.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.4° |
C13 | C14 | C15 | H15 | 180.0° | 179.7° |
C15 | C14 | C13 | O | 178.8° | 179.8° |
H14 | C14 | C13 | O | 1.2° | 0.3° |
H14 | C14 | C15 | H15 | 0.0° | 0.2° |
F2 | C21 | F3 | F4 | 107.6° | 120.0° |
C18 | C17 | O1 | H17 | 118.6° | 120.0° |
C17 | C18 | N4 | H181 | 125.3° | 120.0° |
C17 | C18 | N4 | H182 | 125.3° | 119.9° |
C17 | C18 | H181 | H182 | 113.7° | 120.0° |
C17 | C18 | N4 | C19 | 56.3° | 170.0° |
C17 | C18 | N4 | C20 | 179.1° | 76.3° |
C18 | C17 | O1 | H1 | 57.3° | 60.0° |
O1 | C17 | C18 | N4 | 29.2° | 60.0° |
O1 | C17 | C18 | H181 | 154.4° | 180.0° |
O1 | C17 | C18 | H182 | 96.1° | 59.9° |
H17 | C17 | C18 | N4 | 89.5° | 60.1° |
H17 | C17 | C18 | H181 | 35.8° | 60.0° |
H17 | C17 | C18 | H182 | 145.3° | 180.0° |
H17 | C17 | O1 | H1 | 61.3° | 180.0° |
N4 | C18 | H181 | H182 | 113.7° | 120.0° |
C18 | N4 | C19 | C20 | 125.8° | 113.7° |
C18 | N4 | C19 | H191 | 180.0° | 180.0° |
C18 | N4 | C19 | H192 | 54.7° | 60.0° |
C18 | N4 | C19 | H193 | 54.7° | 60.0° |
C18 | N4 | C20 | H201 | 180.0° | 66.3° |
C18 | N4 | C20 | H202 | 54.7° | 173.8° |
C18 | N4 | C20 | H203 | 54.7° | 53.7° |
H181 | C18 | N4 | C19 | 69.0° | 70.0° |
H181 | C18 | N4 | C20 | 55.6° | 43.8° |
H182 | C18 | N4 | C19 | 178.5° | 50.1° |
H182 | C18 | N4 | C20 | 53.9° | 163.8° |
N4 | C19 | H191 | H192 | 125.3° | 120.0° |
N4 | C19 | H191 | H193 | 125.2° | 120.0° |
N4 | C19 | H192 | H193 | 116.5° | 120.0° |
C19 | N4 | C20 | H201 | 53.0° | 180.0° |
C19 | N4 | C20 | H202 | 72.2° | 60.1° |
C19 | N4 | C20 | H203 | 178.3° | 60.0° |
H191 | C19 | H192 | H193 | 116.5° | 120.0° |
H191 | C19 | N4 | C20 | 54.2° | 66.3° |
H192 | C19 | N4 | C20 | 179.5° | 173.7° |
H193 | C19 | N4 | C20 | 71.0° | 53.7° |
N4 | C20 | H201 | H202 | 125.3° | 119.9° |
N4 | C20 | H201 | H203 | 125.3° | 120.1° |
N4 | C20 | H202 | H203 | 117.3° | 120.1° |
H201 | C20 | H202 | H203 | 117.3° | 120.0° |