8OL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C25 | sing | 1.53Å | 1.54Å | |
C27 | C25 | sing | 1.53Å | 1.54Å | |
C26 | C25 | sing | 1.53Å | 1.54Å | |
C25 | O24 | sing | 1.43Å | 1.46Å | |
O24 | C23 | sing | 1.43Å | 1.44Å | |
C23 | C13 | sing | 1.53Å | 1.55Å | |
F22 | C03 | sing | 1.35Å | 1.36Å | |
C16 | C17 | sing | 1.53Å | 1.57Å | |
C16 | N15 | sing | 1.46Å | 1.49Å | |
C13 | C14 | sing | 1.50Å | 1.48Å | |
C13 | N11 | sing | 1.47Å | 1.46Å | |
C07 | C04 | sing | 1.51Å | 1.56Å | |
C07 | C08 | sing | 1.53Å | 1.54Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | N11 | sing | 1.47Å | 1.46Å | |
N15 | C14 | sing | 1.33Å | 1.45Å | |
C14 | O18 | doub | 1.21Å | 1.19Å | |
N11 | C10 | sing | 1.35Å | 1.50Å | |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C01 | F21 | sing | 1.35Å | 1.37Å | |
C06 | F20 | sing | 1.35Å | 1.37Å | |
C10 | C09 | sing | 1.51Å | 1.55Å | |
C10 | O12 | doub | 1.21Å | 1.19Å | |
C09 | C08 | sing | 1.53Å | 1.54Å | |
C08 | N19 | sing | 1.47Å | 1.45Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C26 | H1 | sing | 1.09Å | 1.10Å | |
C26 | H2 | sing | 1.09Å | 1.10Å | |
C26 | H3 | sing | 1.09Å | 1.10Å | |
C28 | H4 | sing | 1.09Å | 1.10Å | |
C28 | H5 | sing | 1.09Å | 1.10Å | |
C28 | H6 | 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 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
N15 | H8 | sing | 0.97Å | 1.00Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
N19 | H10 | sing | 1.01Å | 1.00Å | |
N19 | H9 | sing | 1.01Å | 1.00Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C27 | H12 | sing | 1.09Å | 1.10Å | |
C27 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C25 | C27 | 108.1° | 109.5° |
C28 | C25 | C26 | 109.6° | 109.4° |
C28 | C25 | O24 | 108.0° | 109.5° |
C25 | C28 | H4 | 109.5° | 109.5° |
C25 | C28 | H5 | 109.4° | 109.5° |
C25 | C28 | H6 | 109.5° | 109.5° |
C27 | C25 | C26 | 109.2° | 109.5° |
C27 | C25 | O24 | 113.3° | 109.5° |
C25 | C27 | H12 | 109.5° | 109.4° |
C25 | C27 | H13 | 109.5° | 109.4° |
C25 | C27 | H14 | 109.5° | 109.4° |
C26 | C25 | O24 | 108.5° | 109.5° |
C25 | C26 | H1 | 109.5° | 109.5° |
C25 | C26 | H2 | 109.5° | 109.5° |
C25 | C26 | H3 | 109.5° | 109.5° |
C25 | O24 | C23 | 115.7° | 114.0° |
O24 | C23 | C13 | 111.8° | 109.5° |
O24 | C23 | H232 | 108.9° | 109.5° |
O24 | C23 | H231 | 108.9° | 109.5° |
C23 | C13 | C14 | 108.0° | 109.5° |
C23 | C13 | N11 | 105.6° | 109.6° |
C23 | C13 | H131 | 110.1° | 109.7° |
C13 | C23 | H232 | 108.9° | 109.5° |
C13 | C23 | H231 | 108.9° | 109.4° |
F22 | C03 | C04 | 120.2° | 120.0° |
F22 | C03 | C02 | 119.9° | 120.0° |
C17 | C16 | N15 | 112.1° | 110.8° |
C16 | C17 | N11 | 115.3° | 108.2° |
C16 | C17 | H171 | 108.0° | 109.7° |
C16 | C17 | H172 | 108.0° | 109.8° |
C17 | C16 | H162 | 108.8° | 109.2° |
C17 | C16 | H161 | 108.8° | 109.2° |
C16 | N15 | C14 | 119.3° | 124.6° |
C16 | N15 | H8 | 120.4° | 117.7° |
N15 | C16 | H162 | 108.8° | 109.2° |
N15 | C16 | H161 | 108.8° | 109.2° |
C14 | C13 | N11 | 110.5° | 108.9° |
C13 | C14 | N15 | 118.3° | 123.0° |
C13 | C14 | O18 | 120.6° | 118.5° |
C14 | C13 | H131 | 111.1° | 109.6° |
C13 | N11 | C17 | 120.0° | 117.3° |
C13 | N11 | C10 | 122.4° | 121.3° |
N11 | C13 | H131 | 111.3° | 109.6° |
C04 | C07 | C08 | 107.6° | 109.4° |
C07 | C04 | C03 | 120.3° | 120.0° |
C07 | C04 | C05 | 119.6° | 120.0° |
C04 | C07 | H072 | 109.9° | 109.4° |
C04 | C07 | H071 | 110.0° | 109.5° |
C07 | C08 | C09 | 110.5° | 109.4° |
C07 | C08 | N19 | 109.9° | 109.5° |
C08 | C07 | H072 | 110.0° | 109.5° |
C08 | C07 | H071 | 109.9° | 109.5° |
C07 | C08 | H7 | 108.8° | 109.4° |
C04 | C03 | C02 | 119.9° | 120.0° |
C03 | C04 | C05 | 120.1° | 120.0° |
C03 | C02 | C01 | 120.0° | 120.0° |
C03 | C02 | H021 | 120.0° | 120.0° |
C04 | C05 | C06 | 119.9° | 120.0° |
C04 | C05 | H051 | 120.1° | 120.0° |
C02 | C01 | C06 | 120.2° | 120.0° |
C02 | C01 | F21 | 119.8° | 120.0° |
C01 | C02 | H021 | 120.0° | 120.0° |
C17 | N11 | C10 | 117.5° | 121.3° |
N11 | C17 | H171 | 108.0° | 109.7° |
N11 | C17 | H172 | 108.0° | 109.8° |
N15 | C14 | O18 | 121.0° | 118.5° |
C14 | N15 | H8 | 120.4° | 117.7° |
N11 | C10 | C09 | 121.9° | 120.0° |
N11 | C10 | O12 | 118.4° | 120.0° |
C05 | C06 | C01 | 120.0° | 120.0° |
C05 | C06 | F20 | 120.0° | 120.0° |
C06 | C05 | H051 | 120.1° | 120.0° |
C06 | C01 | F21 | 120.0° | 120.0° |
C01 | C06 | F20 | 120.0° | 120.0° |
C09 | C10 | O12 | 119.7° | 120.0° |
C10 | C09 | C08 | 109.8° | 109.4° |
C10 | C09 | H091 | 109.4° | 109.5° |
C10 | C09 | H092 | 109.4° | 109.5° |
C09 | C08 | N19 | 108.8° | 109.5° |
C09 | C08 | H7 | 108.8° | 109.5° |
C08 | C09 | H091 | 109.4° | 109.5° |
C08 | C09 | H092 | 109.4° | 109.4° |
N19 | C08 | H7 | 110.1° | 109.5° |
C08 | N19 | H10 | 109.5° | 111.0° |
C08 | N19 | H9 | 109.5° | 111.0° |
H171 | C17 | H172 | 109.4° | 109.7° |
H1 | C26 | H2 | 109.5° | 109.5° |
H1 | C26 | H3 | 109.4° | 109.5° |
H2 | C26 | H3 | 109.5° | 109.5° |
H4 | C28 | H5 | 109.5° | 109.5° |
H4 | C28 | H6 | 109.4° | 109.5° |
H5 | C28 | H6 | 109.5° | 109.5° |
H072 | C07 | H071 | 109.5° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.5° |
H162 | C16 | H161 | 109.4° | 109.1° |
H10 | N19 | H9 | 109.5° | 111.0° |
H232 | C23 | H231 | 109.5° | 109.5° |
H12 | C27 | H13 | 109.4° | 109.5° |
H12 | C27 | H14 | 109.5° | 109.5° |
H13 | C27 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C25 | C27 | C26 | 119.2° | 120.0° |
C28 | C25 | C27 | O24 | 119.7° | 120.0° |
C28 | C25 | C26 | O24 | 117.7° | 120.0° |
C28 | C25 | O24 | C23 | 138.0° | 180.0° |
C28 | C25 | C26 | H1 | 180.0° | 60.0° |
C28 | C25 | C26 | H2 | 60.0° | 180.0° |
C28 | C25 | C26 | H3 | 60.0° | 60.0° |
C25 | C28 | H4 | H5 | 120.0° | 120.0° |
C25 | C28 | H4 | H6 | 120.0° | 120.0° |
C25 | C28 | H5 | H6 | 120.0° | 120.0° |
C28 | C25 | C27 | H12 | 180.0° | 60.0° |
C28 | C25 | C27 | H13 | 60.0° | 60.0° |
C28 | C25 | C27 | H14 | 60.0° | 180.0° |
C27 | C25 | C26 | O24 | 124.0° | 120.0° |
C27 | C25 | O24 | C23 | 18.2° | 60.0° |
C27 | C25 | C26 | H1 | 61.8° | 60.0° |
C27 | C25 | C26 | H2 | 58.3° | 60.0° |
C27 | C25 | C26 | H3 | 178.3° | 180.0° |
C27 | C25 | C28 | H4 | 180.0° | 180.0° |
C27 | C25 | C28 | H5 | 60.0° | 60.0° |
C27 | C25 | C28 | H6 | 60.0° | 60.0° |
C25 | C27 | H12 | H13 | 120.0° | 120.0° |
C25 | C27 | H12 | H14 | 120.0° | 119.9° |
C25 | C27 | H13 | H14 | 120.0° | 119.9° |
C26 | C25 | O24 | C23 | 103.3° | 60.0° |
C25 | C26 | H1 | H2 | 120.0° | 120.0° |
C25 | C26 | H1 | H3 | 120.0° | 120.0° |
C25 | C26 | H2 | H3 | 120.0° | 120.0° |
C26 | C25 | C28 | H4 | 61.1° | 60.0° |
C26 | C25 | C28 | H5 | 59.0° | 180.0° |
C26 | C25 | C28 | H6 | 179.0° | 60.0° |
C26 | C25 | C27 | H12 | 60.8° | 60.0° |
C26 | C25 | C27 | H13 | 179.2° | 180.0° |
C26 | C25 | C27 | H14 | 59.2° | 60.0° |
C25 | O24 | C23 | C13 | 164.4° | 180.0° |
O24 | C25 | C26 | H1 | 62.2° | 180.0° |
O24 | C25 | C26 | H2 | 177.8° | 60.0° |
O24 | C25 | C26 | H3 | 57.7° | 60.0° |
O24 | C25 | C28 | H4 | 57.0° | 60.0° |
O24 | C25 | C28 | H5 | 177.0° | 60.0° |
O24 | C25 | C28 | H6 | 63.0° | 180.0° |
C25 | O24 | C23 | H232 | 75.2° | 60.0° |
C25 | O24 | C23 | H231 | 44.1° | 60.0° |
O24 | C25 | C27 | H12 | 60.3° | 180.0° |
O24 | C25 | C27 | H13 | 59.7° | 60.0° |
O24 | C25 | C27 | H14 | 179.7° | 60.0° |
O24 | C23 | C13 | H232 | 120.3° | 120.0° |
O24 | C23 | C13 | H231 | 120.3° | 120.0° |
O24 | C23 | C13 | C14 | 111.1° | 55.0° |
O24 | C23 | C13 | N11 | 130.7° | 64.4° |
O24 | C23 | C13 | H131 | 10.4° | 175.3° |
O24 | C23 | H232 | H231 | 119.0° | 120.0° |
C23 | C13 | C14 | N11 | 115.1° | 119.8° |
C23 | C13 | C14 | H131 | 120.8° | 120.4° |
C23 | C13 | N11 | H131 | 119.5° | 120.4° |
C23 | C13 | N11 | C17 | 70.1° | 77.0° |
C23 | C13 | C14 | N15 | 74.4° | 107.2° |
C23 | C13 | C14 | O18 | 104.9° | 72.9° |
C23 | C13 | N11 | C10 | 109.2° | 102.9° |
C13 | C23 | H232 | H231 | 118.9° | 120.0° |
F22 | C03 | C04 | C07 | 0.8° | 0.1° |
F22 | C03 | C04 | C02 | 179.6° | 180.0° |
F22 | C03 | C04 | C05 | 179.7° | 180.0° |
F22 | C03 | C02 | C01 | 180.0° | 180.0° |
F22 | C03 | C02 | H021 | 0.0° | 0.0° |
C17 | C16 | N15 | H162 | 120.4° | 120.4° |
C17 | C16 | N15 | H161 | 120.4° | 120.3° |
C16 | C17 | N11 | C13 | 11.6° | 61.5° |
C16 | C17 | N11 | H171 | 120.9° | 119.6° |
C16 | C17 | N11 | H172 | 120.9° | 119.7° |
C17 | C16 | N15 | C14 | 34.5° | 21.8° |
C16 | C17 | N11 | C10 | 169.0° | 118.6° |
C16 | C17 | H171 | H172 | 117.4° | 120.7° |
C17 | C16 | N15 | H8 | 145.5° | 158.1° |
C17 | C16 | H162 | H161 | 118.8° | 119.3° |
C16 | N15 | C14 | C13 | 0.5° | 4.2° |
N15 | C16 | C17 | N11 | 28.8° | 46.7° |
C16 | N15 | C14 | H8 | 180.0° | 179.9° |
C16 | N15 | C14 | O18 | 179.9° | 175.7° |
N15 | C16 | C17 | H171 | 92.1° | 72.9° |
N15 | C16 | C17 | H172 | 149.7° | 166.4° |
N15 | C16 | H162 | H161 | 118.8° | 119.3° |
C14 | C13 | N11 | H131 | 123.9° | 119.8° |
C14 | C13 | N11 | C17 | 46.5° | 42.7° |
C13 | C14 | N15 | O18 | 179.4° | 179.9° |
C14 | C13 | N11 | C10 | 134.2° | 137.3° |
C13 | C14 | N15 | H8 | 179.5° | 175.7° |
C14 | C13 | C23 | H232 | 9.2° | 65.0° |
C14 | C13 | C23 | H231 | 128.6° | 175.0° |
C13 | N11 | C17 | C10 | 179.4° | 179.9° |
N11 | C13 | C14 | N15 | 40.7° | 12.6° |
N11 | C13 | C14 | O18 | 139.9° | 167.3° |
C13 | N11 | C10 | C09 | 0.0° | 180.0° |
C13 | N11 | C10 | O12 | 179.7° | 0.3° |
C13 | N11 | C17 | H171 | 132.5° | 58.1° |
C13 | N11 | C17 | H172 | 109.2° | 178.8° |
N11 | C13 | C23 | H232 | 109.0° | 175.6° |
N11 | C13 | C23 | H231 | 10.3° | 55.6° |
C04 | C07 | C08 | H072 | 119.7° | 119.9° |
C04 | C07 | C08 | H071 | 119.7° | 120.0° |
C07 | C04 | C03 | C05 | 178.9° | 179.9° |
C07 | C04 | C03 | C02 | 179.6° | 180.0° |
C07 | C04 | C05 | C06 | 179.6° | 180.0° |
C04 | C07 | C08 | C09 | 165.0° | 175.0° |
C04 | C07 | C08 | N19 | 44.9° | 65.0° |
C07 | C04 | C05 | H051 | 0.4° | 0.1° |
C04 | C07 | H072 | H071 | 120.9° | 120.0° |
C04 | C07 | C08 | H7 | 75.7° | 55.1° |
C08 | C07 | C04 | C03 | 104.2° | 85.1° |
C08 | C07 | C04 | C05 | 74.7° | 95.0° |
C07 | C08 | C09 | C10 | 95.4° | 175.0° |
C07 | C08 | C09 | N19 | 120.7° | 120.0° |
C07 | C08 | C09 | H7 | 119.4° | 119.9° |
C07 | C08 | N19 | H7 | 119.8° | 120.0° |
C08 | C07 | H072 | H071 | 120.9° | 120.1° |
C07 | C08 | C09 | H091 | 24.6° | 55.0° |
C07 | C08 | C09 | H092 | 144.5° | 65.0° |
C07 | C08 | N19 | H10 | 180.0° | 64.0° |
C07 | C08 | N19 | H9 | 60.0° | 60.0° |
C04 | C03 | C02 | C01 | 0.3° | 0.0° |
C03 | C04 | C05 | C06 | 0.7° | 0.0° |
C04 | C03 | C02 | H021 | 179.7° | 180.0° |
C03 | C04 | C05 | H051 | 179.3° | 180.0° |
C03 | C04 | C07 | H072 | 15.5° | 154.9° |
C03 | C04 | C07 | H071 | 136.1° | 35.0° |
C02 | C03 | C04 | C05 | 0.7° | 0.1° |
C03 | C02 | C01 | H021 | 180.0° | 180.0° |
C03 | C02 | C01 | C06 | 0.0° | 0.0° |
C03 | C02 | C01 | F21 | 180.0° | 179.8° |
C04 | C05 | C06 | H051 | 180.0° | 180.0° |
C04 | C05 | C06 | C01 | 0.3° | 0.0° |
C04 | C05 | C06 | F20 | 179.7° | 179.7° |
C05 | C04 | C07 | H072 | 165.6° | 25.0° |
C05 | C04 | C07 | H071 | 45.0° | 144.9° |
C02 | C01 | C06 | C05 | 0.0° | 0.0° |
C02 | C01 | C06 | F21 | 180.0° | 179.8° |
C02 | C01 | C06 | F20 | 180.0° | 179.7° |
C17 | N11 | C10 | C09 | 179.4° | 0.1° |
C17 | N11 | C10 | O12 | 0.3° | 179.8° |
C17 | N11 | C13 | H131 | 170.4° | 162.6° |
N11 | C17 | H171 | H172 | 117.3° | 120.7° |
N11 | C17 | C16 | H162 | 91.6° | 167.1° |
N11 | C17 | C16 | H161 | 149.2° | 73.7° |
N15 | C14 | C13 | H131 | 164.8° | 132.5° |
C14 | N15 | C16 | H162 | 85.9° | 142.2° |
C14 | N15 | C16 | H161 | 155.0° | 98.5° |
O18 | C14 | C13 | H131 | 15.9° | 47.4° |
O18 | C14 | N15 | H8 | 0.1° | 4.4° |
N11 | C10 | C09 | O12 | 179.7° | 179.7° |
N11 | C10 | C09 | C08 | 156.3° | 179.7° |
C10 | N11 | C13 | H131 | 10.3° | 17.5° |
C10 | N11 | C17 | H171 | 48.1° | 121.8° |
C10 | N11 | C17 | H172 | 70.1° | 1.1° |
N11 | C10 | C09 | H091 | 36.2° | 59.7° |
N11 | C10 | C09 | H092 | 83.7° | 60.4° |
C05 | C06 | C01 | F20 | 180.0° | 179.6° |
C05 | C06 | C01 | F21 | 180.0° | 179.7° |
C06 | C01 | C02 | H021 | 180.0° | 180.0° |
C01 | C06 | C05 | H051 | 179.6° | 180.0° |
F21 | C01 | C06 | F20 | 0.0° | 0.1° |
F21 | C01 | C02 | H021 | 0.0° | 0.3° |
F20 | C06 | C05 | H051 | 0.3° | 0.3° |
C10 | C09 | C08 | H091 | 120.1° | 120.0° |
C10 | C09 | C08 | H092 | 120.0° | 120.0° |
C10 | C09 | C08 | N19 | 143.9° | 65.0° |
C10 | C09 | C08 | H7 | 24.0° | 55.1° |
C10 | C09 | H091 | H092 | 119.9° | 120.1° |
O12 | C10 | C09 | C08 | 23.5° | 0.0° |
O12 | C10 | C09 | H091 | 143.5° | 119.9° |
O12 | C10 | C09 | H092 | 96.6° | 120.0° |
C09 | C08 | N19 | H7 | 119.1° | 120.1° |
C09 | C08 | C07 | H072 | 45.3° | 65.0° |
C09 | C08 | C07 | H071 | 75.3° | 55.0° |
C08 | C09 | H091 | H092 | 119.9° | 120.0° |
C09 | C08 | N19 | H10 | 58.9° | 176.1° |
C09 | C08 | N19 | H9 | 178.9° | 60.0° |
N19 | C08 | C07 | H072 | 74.8° | 55.0° |
N19 | C08 | C07 | H071 | 164.7° | 175.0° |
N19 | C08 | C09 | H091 | 96.1° | 175.0° |
N19 | C08 | C09 | H092 | 23.9° | 54.9° |
C08 | N19 | H10 | H9 | 120.0° | 124.0° |
H131 | C13 | C23 | H232 | 130.7° | 55.3° |
H131 | C13 | C23 | H231 | 110.0° | 64.7° |
H171 | C17 | C16 | H162 | 147.5° | 47.5° |
H171 | C17 | C16 | H161 | 28.4° | 166.7° |
H172 | C17 | C16 | H162 | 29.2° | 73.2° |
H172 | C17 | C16 | H161 | 89.9° | 46.0° |
H1 | C26 | H2 | H3 | 120.0° | 120.0° |
H4 | C28 | H5 | H6 | 120.0° | 120.0° |
H072 | C07 | C08 | H7 | 164.6° | 175.0° |
H071 | C07 | C08 | H7 | 44.1° | 65.0° |
H7 | C08 | C09 | H091 | 144.0° | 64.9° |
H7 | C08 | C09 | H092 | 96.1° | 175.1° |
H7 | C08 | N19 | H10 | 60.2° | 56.0° |
H7 | C08 | N19 | H9 | 59.8° | 180.0° |
H8 | N15 | C16 | H162 | 94.1° | 37.7° |
H8 | N15 | C16 | H161 | 25.0° | 81.5° |
H12 | C27 | H13 | H14 | 120.0° | 120.1° |