8VU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F20 | C06 | sing | 1.35Å | 1.35Å | |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
F21 | C01 | sing | 1.35Å | 1.37Å | |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.56Å | |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
O12 | C10 | doub | 1.21Å | 1.18Å | |
C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
O18 | C14 | doub | 1.21Å | 1.18Å | |
C08 | C07 | sing | 1.53Å | 1.54Å | |
C08 | C09 | sing | 1.53Å | 1.55Å | |
C08 | N19 | sing | 1.47Å | 1.44Å | |
C03 | F22 | sing | 1.35Å | 1.36Å | |
C10 | C09 | sing | 1.51Å | 1.56Å | |
C10 | N11 | sing | 1.35Å | 1.50Å | |
C14 | C13 | sing | 1.50Å | 1.50Å | |
C14 | N15 | sing | 1.33Å | 1.46Å | |
C13 | N11 | sing | 1.47Å | 1.45Å | |
C13 | C23 | sing | 1.53Å | 1.55Å | |
N11 | C17 | sing | 1.47Å | 1.47Å | |
N15 | C16 | sing | 1.46Å | 1.47Å | |
C26 | C25 | sing | 1.53Å | 1.55Å | |
C17 | C16 | sing | 1.53Å | 1.56Å | |
O24 | C23 | sing | 1.43Å | 1.44Å | |
O24 | C25 | sing | 1.43Å | 1.44Å | |
C25 | C28 | sing | 1.53Å | 1.52Å | |
C25 | C27 | sing | 1.53Å | 1.52Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C26 | H3 | sing | 1.09Å | 1.10Å | |
C26 | H1 | sing | 1.09Å | 1.10Å | |
C26 | H2 | sing | 1.09Å | 1.10Å | |
C28 | H5 | sing | 1.09Å | 1.10Å | |
C28 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
N15 | H8 | sing | 0.97Å | 1.00Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
N19 | H10 | sing | 1.01Å | 1.00Å | |
N19 | H9 | sing | 1.01Å | 1.00Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H12 | sing | 1.09Å | 1.10Å | |
C27 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F20 | C06 | C05 | 120.0° | 120.0° |
F20 | C06 | C01 | 120.2° | 120.0° |
C05 | C06 | C01 | 119.8° | 120.0° |
C06 | C05 | C04 | 119.9° | 120.0° |
C06 | C05 | H051 | 120.0° | 120.0° |
C06 | C01 | F21 | 120.7° | 120.0° |
C06 | C01 | C02 | 120.1° | 119.9° |
F21 | C01 | C02 | 119.2° | 120.0° |
C05 | C04 | C07 | 119.0° | 120.0° |
C05 | C04 | C03 | 120.1° | 120.0° |
C04 | C05 | H051 | 120.1° | 120.0° |
C01 | C02 | C03 | 120.1° | 120.0° |
C01 | C02 | H021 | 120.0° | 120.0° |
C07 | C04 | C03 | 120.9° | 120.0° |
C04 | C07 | C08 | 104.3° | 109.5° |
C04 | C07 | H072 | 110.7° | 109.5° |
C04 | C07 | H071 | 110.7° | 109.5° |
C04 | C03 | C02 | 119.9° | 120.0° |
C04 | C03 | F22 | 121.4° | 120.0° |
O12 | C10 | C09 | 122.6° | 120.0° |
O12 | C10 | N11 | 119.5° | 120.0° |
C02 | C03 | F22 | 118.6° | 120.0° |
C03 | C02 | H021 | 119.9° | 120.0° |
O18 | C14 | C13 | 120.7° | 118.5° |
O18 | C14 | N15 | 120.9° | 118.4° |
C07 | C08 | C09 | 116.1° | 109.5° |
C07 | C08 | N19 | 108.3° | 109.4° |
C08 | C07 | H072 | 110.8° | 109.5° |
C08 | C07 | H071 | 110.8° | 109.4° |
C07 | C08 | H7 | 108.4° | 109.5° |
C09 | C08 | N19 | 105.9° | 109.4° |
C08 | C09 | C10 | 115.7° | 109.4° |
C09 | C08 | H7 | 108.3° | 109.5° |
C08 | C09 | H092 | 107.9° | 109.5° |
C08 | C09 | H091 | 107.9° | 109.5° |
N19 | C08 | H7 | 109.8° | 109.5° |
C08 | N19 | H10 | 109.5° | 111.0° |
C08 | N19 | H9 | 109.4° | 111.1° |
C09 | C10 | N11 | 117.9° | 120.0° |
C10 | C09 | H092 | 107.9° | 109.4° |
C10 | C09 | H091 | 107.9° | 109.5° |
C10 | N11 | C13 | 120.0° | 121.4° |
C10 | N11 | C17 | 120.7° | 121.3° |
C13 | C14 | N15 | 118.4° | 123.0° |
C14 | C13 | N11 | 106.6° | 108.9° |
C14 | C13 | C23 | 109.5° | 109.6° |
C14 | C13 | H131 | 110.4° | 109.7° |
C14 | N15 | C16 | 120.6° | 124.5° |
C14 | N15 | H8 | 119.7° | 117.8° |
N11 | C13 | C23 | 109.6° | 109.5° |
C13 | N11 | C17 | 119.4° | 117.3° |
N11 | C13 | H131 | 111.1° | 109.5° |
C13 | C23 | O24 | 107.7° | 109.4° |
C23 | C13 | H131 | 109.8° | 109.5° |
C13 | C23 | H231 | 109.9° | 109.5° |
C13 | C23 | H232 | 109.9° | 109.4° |
N11 | C17 | C16 | 113.0° | 108.2° |
N11 | C17 | H172 | 108.6° | 109.7° |
N11 | C17 | H171 | 108.6° | 109.8° |
N15 | C16 | C17 | 114.9° | 110.8° |
C16 | N15 | H8 | 119.7° | 117.7° |
N15 | C16 | H161 | 108.1° | 109.2° |
N15 | C16 | H162 | 108.1° | 109.2° |
C26 | C25 | O24 | 107.8° | 109.5° |
C26 | C25 | C28 | 107.3° | 109.5° |
C26 | C25 | C27 | 109.1° | 109.5° |
C25 | C26 | H3 | 109.5° | 109.4° |
C25 | C26 | H1 | 109.5° | 109.5° |
C25 | C26 | H2 | 109.5° | 109.5° |
C16 | C17 | H172 | 108.5° | 109.7° |
C16 | C17 | H171 | 108.6° | 109.7° |
C17 | C16 | H161 | 108.1° | 109.2° |
C17 | C16 | H162 | 108.1° | 109.2° |
C23 | O24 | C25 | 120.9° | 114.0° |
O24 | C23 | H231 | 109.9° | 109.5° |
O24 | C23 | H232 | 109.9° | 109.5° |
O24 | C25 | C28 | 115.1° | 109.4° |
O24 | C25 | C27 | 108.8° | 109.5° |
C28 | C25 | C27 | 108.6° | 109.5° |
C25 | C28 | H5 | 109.5° | 109.5° |
C25 | C28 | H6 | 109.5° | 109.5° |
C25 | C28 | H4 | 109.5° | 109.4° |
C25 | C27 | H14 | 109.5° | 109.5° |
C25 | C27 | H12 | 109.5° | 109.5° |
C25 | C27 | H13 | 109.5° | 109.5° |
H172 | C17 | H171 | 109.5° | 109.7° |
H3 | C26 | H1 | 109.5° | 109.5° |
H3 | C26 | H2 | 109.5° | 109.5° |
H1 | C26 | H2 | 109.5° | 109.5° |
H5 | C28 | H6 | 109.4° | 109.5° |
H5 | C28 | H4 | 109.5° | 109.5° |
H6 | C28 | H4 | 109.5° | 109.4° |
H072 | C07 | H071 | 109.5° | 109.5° |
H092 | C09 | H091 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.2° |
H10 | N19 | H9 | 109.5° | 111.0° |
H231 | C23 | H232 | 109.5° | 109.5° |
H14 | C27 | H12 | 109.4° | 109.5° |
H14 | C27 | H13 | 109.5° | 109.4° |
H12 | C27 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F20 | C06 | C05 | C01 | 180.0° | 180.0° |
F20 | C06 | C01 | F21 | 0.0° | 0.3° |
F20 | C06 | C05 | C04 | 179.8° | 180.0° |
F20 | C06 | C01 | C02 | 180.0° | 180.0° |
F20 | C06 | C05 | H051 | 0.2° | 0.0° |
C05 | C06 | C01 | F21 | 180.0° | 179.7° |
C06 | C05 | C04 | H051 | 180.0° | 179.9° |
C05 | C06 | C01 | C02 | 0.1° | 0.0° |
C06 | C05 | C04 | C07 | 179.3° | 180.0° |
C06 | C05 | C04 | C03 | 0.4° | 0.0° |
C06 | C01 | F21 | C02 | 180.0° | 179.7° |
C01 | C06 | C05 | C04 | 0.1° | 0.0° |
C06 | C01 | C02 | C03 | 0.0° | 0.0° |
C06 | C01 | C02 | H021 | 180.0° | 180.0° |
C01 | C06 | C05 | H051 | 179.9° | 179.9° |
F21 | C01 | C02 | C03 | 180.0° | 179.7° |
F21 | C01 | C02 | H021 | 0.0° | 0.4° |
C05 | C04 | C07 | C03 | 178.9° | 180.0° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C05 | C04 | C07 | C08 | 67.1° | 95.0° |
C05 | C04 | C03 | F22 | 179.8° | 180.0° |
C05 | C04 | C07 | H072 | 173.7° | 25.0° |
C05 | C04 | C07 | H071 | 52.1° | 145.0° |
C01 | C02 | C03 | C04 | 0.3° | 0.0° |
C01 | C02 | C03 | H021 | 180.0° | 179.9° |
C01 | C02 | C03 | F22 | 180.0° | 180.0° |
C07 | C04 | C03 | C02 | 179.3° | 180.0° |
C04 | C07 | C08 | H072 | 119.2° | 120.0° |
C04 | C07 | C08 | H071 | 119.2° | 120.0° |
C04 | C07 | C08 | C09 | 179.4° | 175.0° |
C04 | C07 | C08 | N19 | 61.7° | 65.0° |
C07 | C04 | C03 | F22 | 1.0° | 0.0° |
C07 | C04 | C05 | H051 | 0.7° | 0.0° |
C04 | C07 | H072 | H071 | 122.4° | 120.0° |
C04 | C07 | C08 | H7 | 57.4° | 54.9° |
C04 | C03 | C02 | F22 | 179.7° | 180.0° |
C03 | C04 | C07 | C08 | 111.7° | 85.0° |
C04 | C03 | C02 | H021 | 179.7° | 180.0° |
C03 | C04 | C05 | H051 | 179.6° | 180.0° |
C03 | C04 | C07 | H072 | 7.5° | 155.0° |
C03 | C04 | C07 | H071 | 129.1° | 35.0° |
O12 | C10 | C09 | C08 | 19.7° | 0.3° |
O12 | C10 | C09 | N11 | 179.0° | 179.7° |
O12 | C10 | N11 | C13 | 0.6° | 5.7° |
O12 | C10 | N11 | C17 | 179.0° | 174.3° |
O12 | C10 | C09 | H092 | 101.3° | 119.7° |
O12 | C10 | C09 | H091 | 140.5° | 120.3° |
O18 | C14 | C13 | N15 | 179.2° | 179.9° |
O18 | C14 | C13 | N11 | 140.7° | 167.2° |
O18 | C14 | C13 | C23 | 100.9° | 47.4° |
O18 | C14 | N15 | C16 | 179.3° | 175.6° |
O18 | C14 | C13 | H131 | 20.0° | 72.9° |
O18 | C14 | N15 | H8 | 0.7° | 4.4° |
C07 | C08 | C09 | N19 | 120.2° | 119.9° |
C07 | C08 | C09 | H7 | 122.1° | 120.0° |
C07 | C08 | N19 | H7 | 118.2° | 120.0° |
C07 | C08 | C09 | C10 | 32.1° | 175.0° |
C08 | C07 | H072 | H071 | 122.4° | 120.0° |
C07 | C08 | C09 | H092 | 153.0° | 55.0° |
C07 | C08 | C09 | H091 | 88.8° | 65.0° |
C07 | C08 | N19 | H10 | 180.0° | 64.0° |
C07 | C08 | N19 | H9 | 60.0° | 59.9° |
C09 | C08 | N19 | H7 | 116.7° | 120.1° |
C08 | C09 | C10 | H092 | 120.9° | 120.0° |
C08 | C09 | C10 | H091 | 120.9° | 120.0° |
C08 | C09 | C10 | N11 | 161.4° | 180.0° |
C09 | C08 | C07 | H072 | 61.4° | 65.0° |
C09 | C08 | C07 | H071 | 60.2° | 55.1° |
C08 | C09 | H092 | H091 | 117.1° | 120.1° |
C09 | C08 | N19 | H10 | 54.8° | 176.0° |
C09 | C08 | N19 | H9 | 174.8° | 60.0° |
N19 | C08 | C09 | C10 | 152.3° | 65.0° |
N19 | C08 | C07 | H072 | 57.5° | 55.0° |
N19 | C08 | C07 | H071 | 179.1° | 175.0° |
N19 | C08 | C09 | H092 | 86.8° | 175.0° |
N19 | C08 | C09 | H091 | 31.4° | 54.9° |
C08 | N19 | H10 | H9 | 120.0° | 124.0° |
F22 | C03 | C02 | H021 | 0.0° | 0.1° |
C09 | C10 | N11 | C13 | 179.6° | 174.0° |
C09 | C10 | N11 | C17 | 0.0° | 6.0° |
C10 | C09 | C08 | H7 | 90.0° | 55.0° |
C10 | C09 | H092 | H091 | 117.2° | 120.0° |
C10 | N11 | C13 | C14 | 119.6° | 137.3° |
C10 | N11 | C13 | C17 | 179.6° | 180.0° |
C10 | N11 | C13 | C23 | 122.1° | 17.4° |
C10 | N11 | C17 | C16 | 141.9° | 118.5° |
C10 | N11 | C13 | H131 | 0.7° | 102.7° |
C10 | N11 | C17 | H172 | 21.4° | 121.8° |
C10 | N11 | C17 | H171 | 97.5° | 1.2° |
N11 | C10 | C09 | H092 | 77.7° | 60.0° |
N11 | C10 | C09 | H091 | 40.5° | 60.0° |
C14 | C13 | N11 | C23 | 118.3° | 119.9° |
C14 | C13 | N11 | H131 | 120.2° | 120.0° |
C14 | C13 | C23 | H131 | 121.3° | 120.4° |
C14 | C13 | N11 | C17 | 60.1° | 42.7° |
C13 | C14 | N15 | C16 | 1.5° | 4.3° |
C14 | C13 | C23 | O24 | 127.5° | 59.4° |
C13 | C14 | N15 | H8 | 178.5° | 175.7° |
C14 | C13 | C23 | H231 | 7.8° | 179.4° |
C14 | C13 | C23 | H232 | 112.8° | 60.6° |
N15 | C14 | C13 | N11 | 38.5° | 12.7° |
N15 | C14 | C13 | C23 | 79.9° | 132.5° |
C14 | N15 | C16 | H8 | 180.0° | 180.0° |
C14 | N15 | C16 | C17 | 25.5° | 21.9° |
N15 | C14 | C13 | H131 | 159.1° | 107.2° |
C14 | N15 | C16 | H161 | 95.3° | 142.2° |
C14 | N15 | C16 | H162 | 146.3° | 98.5° |
N11 | C13 | C23 | H131 | 122.2° | 120.1° |
C13 | N11 | C17 | C16 | 37.7° | 61.4° |
N11 | C13 | C23 | O24 | 116.0° | 60.1° |
C13 | N11 | C17 | H172 | 158.2° | 58.2° |
C13 | N11 | C17 | H171 | 82.8° | 178.8° |
N11 | C13 | C23 | H231 | 124.3° | 60.0° |
N11 | C13 | C23 | H232 | 3.7° | 180.0° |
C23 | C13 | N11 | C17 | 58.3° | 162.6° |
C13 | C23 | O24 | H231 | 119.7° | 120.0° |
C13 | C23 | O24 | H232 | 119.7° | 119.9° |
C13 | C23 | O24 | C25 | 103.3° | 180.0° |
C13 | C23 | H231 | H232 | 120.8° | 120.0° |
N11 | C17 | C16 | N15 | 7.0° | 46.7° |
N11 | C17 | C16 | H172 | 120.5° | 119.7° |
N11 | C17 | C16 | H171 | 120.5° | 119.8° |
C17 | N11 | C13 | H131 | 179.7° | 77.3° |
N11 | C17 | H172 | H171 | 118.4° | 120.7° |
N11 | C17 | C16 | H161 | 113.8° | 167.1° |
N11 | C17 | C16 | H162 | 127.8° | 73.6° |
N15 | C16 | C17 | H161 | 120.8° | 120.4° |
N15 | C16 | C17 | H162 | 120.8° | 120.3° |
N15 | C16 | C17 | H172 | 113.5° | 73.0° |
N15 | C16 | C17 | H171 | 127.5° | 166.5° |
N15 | C16 | H161 | H162 | 117.5° | 119.3° |
C26 | C25 | O24 | C23 | 124.6° | 60.0° |
C26 | C25 | O24 | C28 | 119.7° | 120.0° |
C26 | C25 | O24 | C27 | 118.2° | 120.0° |
C26 | C25 | C28 | C27 | 117.9° | 120.0° |
C25 | C26 | H3 | H1 | 120.0° | 120.0° |
C25 | C26 | H3 | H2 | 120.0° | 120.0° |
C25 | C26 | H1 | H2 | 120.0° | 120.0° |
C26 | C25 | C28 | H5 | 180.0° | 60.0° |
C26 | C25 | C28 | H6 | 60.0° | 180.0° |
C26 | C25 | C28 | H4 | 60.0° | 60.1° |
C26 | C25 | C27 | H14 | 180.0° | 60.0° |
C26 | C25 | C27 | H12 | 60.0° | 180.0° |
C26 | C25 | C27 | H13 | 60.0° | 60.0° |
C16 | C17 | H172 | H171 | 118.4° | 120.6° |
C17 | C16 | N15 | H8 | 154.5° | 158.1° |
C17 | C16 | H161 | H162 | 117.6° | 119.3° |
C23 | O24 | C25 | C28 | 4.9° | 180.0° |
C23 | O24 | C25 | C27 | 117.2° | 60.0° |
O24 | C23 | C13 | H131 | 6.2° | 179.8° |
O24 | C23 | H231 | H232 | 120.8° | 120.1° |
O24 | C25 | C28 | C27 | 122.2° | 120.0° |
O24 | C25 | C26 | H3 | 180.0° | 60.0° |
O24 | C25 | C26 | H1 | 60.0° | 180.0° |
O24 | C25 | C26 | H2 | 60.0° | 60.0° |
O24 | C25 | C28 | H5 | 60.1° | 60.0° |
O24 | C25 | C28 | H6 | 59.9° | 60.0° |
O24 | C25 | C28 | H4 | 179.9° | 179.9° |
C25 | O24 | C23 | H231 | 137.0° | 60.0° |
C25 | O24 | C23 | H232 | 16.4° | 60.1° |
O24 | C25 | C27 | H14 | 62.7° | 180.0° |
O24 | C25 | C27 | H12 | 177.3° | 60.0° |
O24 | C25 | C27 | H13 | 57.3° | 60.0° |
C28 | C25 | C26 | H3 | 55.5° | 60.0° |
C28 | C25 | C26 | H1 | 64.5° | 60.0° |
C28 | C25 | C26 | H2 | 175.5° | 179.9° |
C25 | C28 | H5 | H6 | 120.0° | 120.0° |
C25 | C28 | H5 | H4 | 120.0° | 120.0° |
C25 | C28 | H6 | H4 | 120.0° | 119.9° |
C28 | C25 | C27 | H14 | 63.3° | 60.1° |
C28 | C25 | C27 | H12 | 56.7° | 60.0° |
C28 | C25 | C27 | H13 | 176.7° | 180.0° |
C27 | C25 | C26 | H3 | 62.0° | 180.0° |
C27 | C25 | C26 | H1 | 177.9° | 60.0° |
C27 | C25 | C26 | H2 | 58.0° | 60.1° |
C27 | C25 | C28 | H5 | 62.1° | 180.0° |
C27 | C25 | C28 | H6 | 177.9° | 60.0° |
C27 | C25 | C28 | H4 | 57.9° | 59.9° |
C25 | C27 | H14 | H12 | 120.0° | 120.1° |
C25 | C27 | H14 | H13 | 120.0° | 120.0° |
C25 | C27 | H12 | H13 | 120.0° | 120.0° |
H131 | C13 | C23 | H231 | 113.5° | 60.2° |
H131 | C13 | C23 | H232 | 125.9° | 59.8° |
H172 | C17 | C16 | H161 | 125.7° | 47.4° |
H172 | C17 | C16 | H162 | 7.3° | 166.7° |
H171 | C17 | C16 | H161 | 6.7° | 73.1° |
H171 | C17 | C16 | H162 | 111.7° | 46.2° |
H3 | C26 | H1 | H2 | 120.0° | 120.0° |
H5 | C28 | H6 | H4 | 120.0° | 120.1° |
H072 | C07 | C08 | H7 | 176.5° | 175.0° |
H071 | C07 | C08 | H7 | 61.8° | 65.0° |
H7 | C08 | C09 | H092 | 30.9° | 65.0° |
H7 | C08 | C09 | H091 | 149.0° | 175.0° |
H7 | C08 | N19 | H10 | 61.9° | 56.0° |
H7 | C08 | N19 | H9 | 58.2° | 179.9° |
H8 | N15 | C16 | H161 | 84.6° | 37.7° |
H8 | N15 | C16 | H162 | 33.7° | 81.6° |
H14 | C27 | H12 | H13 | 120.0° | 119.9° |