1HO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F11 | C4 | sing | 1.40Å | 1.35Å | |
F12 | C4 | sing | 1.40Å | 1.36Å | |
F18 | C17 | sing | 1.35Å | 1.36Å | |
C4 | C5 | sing | 1.54Å | 1.51Å | |
C4 | C3 | sing | 1.53Å | 1.56Å | |
F10 | C9 | sing | 1.40Å | 1.42Å | |
C9 | C3 | sing | 1.53Å | 1.52Å | |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
C5 | O6 | sing | 1.43Å | 1.44Å | |
C3 | C8 | sing | 1.51Å | 1.53Å | |
C3 | N2 | sing | 1.46Å | 1.45Å | |
C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
O6 | C1 | sing | 1.35Å | 1.34Å | |
N2 | C1 | doub | 1.29Å | 1.32Å | |
C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C1 | N7 | sing | 1.37Å | 1.35Å | |
C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
C14 | N19 | sing | 1.40Å | 1.39Å | |
O22 | C20 | doub | 1.22Å | 1.24Å | |
N19 | C20 | sing | 1.35Å | 1.36Å | |
C20 | C21 | sing | 1.48Å | 1.46Å | |
C21 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
N23 | C24 | doub | 1.31Å | 1.33Å | Aromatic |
C26 | C25 | doub | 1.40Å | 1.44Å | Aromatic |
C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
C25 | C28 | sing | 1.43Å | 1.41Å | |
C28 | N29 | trip | 1.14Å | 1.11Å | |
C27 | H1 | sing | 1.08Å | 1.08Å | |
C26 | H2 | sing | 1.08Å | 1.08Å | |
N19 | H3 | sing | 0.97Å | 1.00Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
N7 | H10 | sing | 0.97Å | 1.00Å | |
N7 | H11 | sing | 0.97Å | 1.00Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C24 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F11 | C4 | F12 | 101.6° | 109.8° |
F11 | C4 | C5 | 106.7° | 109.7° |
F11 | C4 | C3 | 113.8° | 109.9° |
F12 | C4 | C5 | 107.1° | 109.7° |
F12 | C4 | C3 | 114.3° | 109.7° |
F18 | C17 | C16 | 119.9° | 120.0° |
F18 | C17 | C8 | 118.9° | 120.0° |
C5 | C4 | C3 | 112.4° | 108.0° |
C4 | C5 | O6 | 104.5° | 107.9° |
C4 | C5 | H6 | 110.7° | 109.8° |
C4 | C5 | H7 | 110.7° | 109.8° |
C4 | C3 | C9 | 117.4° | 109.4° |
C4 | C3 | C8 | 108.3° | 109.5° |
C4 | C3 | N2 | 107.9° | 109.8° |
F10 | C9 | C3 | 106.2° | 109.5° |
F10 | C9 | H8 | 110.3° | 109.5° |
F10 | C9 | H9 | 110.3° | 109.5° |
C9 | C3 | C8 | 107.0° | 109.4° |
C9 | C3 | N2 | 104.3° | 109.4° |
C3 | C9 | H8 | 110.3° | 109.4° |
C3 | C9 | H9 | 110.3° | 109.5° |
C16 | C17 | C8 | 121.2° | 120.0° |
C17 | C16 | C15 | 119.9° | 120.1° |
C17 | C16 | H5 | 120.0° | 119.9° |
C17 | C8 | C3 | 120.1° | 119.9° |
C17 | C8 | C13 | 118.0° | 120.1° |
C5 | O6 | C1 | 119.7° | 117.4° |
O6 | C5 | H6 | 110.7° | 109.6° |
O6 | C5 | H7 | 110.7° | 109.9° |
C8 | C3 | N2 | 112.0° | 109.4° |
C3 | C8 | C13 | 121.9° | 120.0° |
C3 | N2 | C1 | 121.0° | 123.3° |
C16 | C15 | C14 | 118.8° | 119.9° |
C16 | C15 | H4 | 120.6° | 120.0° |
C15 | C16 | H5 | 120.1° | 120.0° |
C8 | C13 | C14 | 120.9° | 119.9° |
C8 | C13 | H12 | 119.5° | 120.1° |
O6 | C1 | N2 | 125.4° | 123.8° |
O6 | C1 | N7 | 115.2° | 118.1° |
N2 | C1 | N7 | 119.4° | 118.1° |
C15 | C14 | C13 | 121.2° | 119.9° |
C15 | C14 | N19 | 122.5° | 120.0° |
C14 | C15 | H4 | 120.6° | 120.0° |
C1 | N7 | H10 | 120.0° | 120.0° |
C1 | N7 | H11 | 120.0° | 120.0° |
C13 | C14 | N19 | 116.3° | 120.0° |
C14 | C13 | H12 | 119.6° | 120.0° |
C14 | N19 | C20 | 127.1° | 120.0° |
C14 | N19 | H3 | 116.5° | 120.0° |
O22 | C20 | N19 | 123.4° | 120.0° |
O22 | C20 | C21 | 123.6° | 120.0° |
N19 | C20 | C21 | 113.0° | 120.0° |
C20 | N19 | H3 | 116.5° | 120.0° |
C20 | C21 | C27 | 120.7° | 119.5° |
C20 | C21 | N23 | 116.9° | 119.5° |
C27 | C21 | N23 | 122.1° | 120.9° |
C21 | C27 | C26 | 119.0° | 119.2° |
C21 | C27 | H1 | 120.5° | 120.4° |
C21 | N23 | C24 | 122.9° | 121.7° |
C27 | C26 | C25 | 117.1° | 118.4° |
C26 | C27 | H1 | 120.5° | 120.4° |
C27 | C26 | H2 | 121.5° | 120.8° |
N23 | C24 | C25 | 117.2° | 120.8° |
N23 | C24 | H13 | 121.4° | 119.6° |
C26 | C25 | C24 | 121.6° | 119.0° |
C26 | C25 | C28 | 118.0° | 120.5° |
C25 | C26 | H2 | 121.5° | 120.8° |
C24 | C25 | C28 | 120.4° | 120.5° |
C25 | C24 | H13 | 121.5° | 119.6° |
C25 | C28 | N29 | 179.5° | 180.0° |
H6 | C5 | H7 | 109.5° | 109.9° |
H8 | C9 | H9 | 109.5° | 109.5° |
H10 | N7 | H11 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F11 | C4 | F12 | C5 | 111.7° | 120.6° |
F11 | C4 | F12 | C3 | 123.1° | 120.9° |
F11 | C4 | C5 | C3 | 125.4° | 119.8° |
F11 | C4 | C3 | C9 | 71.2° | 167.3° |
F11 | C4 | C5 | O6 | 175.1° | 58.6° |
F11 | C4 | C3 | C8 | 50.1° | 47.5° |
F11 | C4 | C3 | N2 | 171.5° | 72.6° |
F11 | C4 | C5 | H6 | 65.7° | 60.8° |
F11 | C4 | C5 | H7 | 55.9° | 178.4° |
F12 | C4 | C5 | C3 | 126.4° | 119.6° |
F12 | C4 | C3 | C9 | 45.0° | 46.6° |
F12 | C4 | C5 | O6 | 66.9° | 179.3° |
F12 | C4 | C3 | C8 | 166.3° | 73.3° |
F12 | C4 | C3 | N2 | 72.3° | 166.6° |
F12 | C4 | C5 | H6 | 173.9° | 59.8° |
F12 | C4 | C5 | H7 | 52.3° | 61.0° |
F18 | C17 | C16 | C8 | 180.0° | 179.9° |
F18 | C17 | C8 | C3 | 1.6° | 0.1° |
F18 | C17 | C16 | C15 | 179.6° | 179.9° |
F18 | C17 | C8 | C13 | 179.8° | 180.0° |
F18 | C17 | C16 | H5 | 0.3° | 0.1° |
C5 | C4 | C3 | C9 | 167.4° | 73.0° |
C4 | C5 | O6 | H6 | 119.2° | 119.5° |
C4 | C5 | O6 | H7 | 119.2° | 119.6° |
C5 | C4 | C3 | C8 | 71.3° | 167.1° |
C5 | C4 | C3 | N2 | 50.1° | 47.0° |
C4 | C5 | O6 | C1 | 43.6° | 45.9° |
C4 | C5 | H6 | H7 | 122.3° | 120.8° |
C4 | C3 | C9 | F10 | 66.3° | 59.9° |
C4 | C3 | C9 | C8 | 121.9° | 119.9° |
C4 | C3 | C9 | N2 | 119.3° | 120.2° |
C4 | C3 | C8 | C17 | 83.5° | 59.7° |
C3 | C4 | C5 | O6 | 59.5° | 61.2° |
C4 | C3 | C8 | N2 | 118.9° | 120.3° |
C4 | C3 | C8 | C13 | 98.4° | 120.3° |
C4 | C3 | N2 | C1 | 22.2° | 18.0° |
C3 | C4 | C5 | H6 | 59.8° | 179.4° |
C3 | C4 | C5 | H7 | 178.7° | 58.6° |
C4 | C3 | C9 | H8 | 174.2° | 179.9° |
C4 | C3 | C9 | H9 | 53.2° | 60.1° |
F10 | C9 | C3 | H8 | 119.5° | 120.0° |
F10 | C9 | C3 | H9 | 119.5° | 120.0° |
F10 | C9 | C3 | C8 | 171.8° | 60.0° |
F10 | C9 | C3 | N2 | 53.0° | 179.9° |
F10 | C9 | H8 | H9 | 121.6° | 120.0° |
C9 | C3 | C8 | C17 | 43.9° | 60.1° |
C9 | C3 | C8 | N2 | 113.7° | 119.9° |
C9 | C3 | C8 | C13 | 134.2° | 119.9° |
C9 | C3 | N2 | C1 | 147.8° | 102.0° |
C3 | C9 | H8 | H9 | 121.5° | 120.0° |
C16 | C17 | C8 | C3 | 178.4° | 180.0° |
C17 | C16 | C15 | H5 | 180.0° | 180.0° |
C16 | C17 | C8 | C13 | 0.2° | 0.0° |
C17 | C16 | C15 | C14 | 0.5° | 0.0° |
C17 | C16 | C15 | H4 | 179.6° | 179.7° |
C17 | C8 | C3 | C13 | 178.1° | 180.0° |
C17 | C8 | C3 | N2 | 157.6° | 180.0° |
C8 | C17 | C16 | C15 | 0.3° | 0.0° |
C17 | C8 | C13 | C14 | 1.6° | 0.0° |
C8 | C17 | C16 | H5 | 179.7° | 180.0° |
C17 | C8 | C13 | H12 | 178.4° | 180.0° |
C5 | O6 | C1 | N2 | 18.8° | 15.5° |
C5 | O6 | C1 | N7 | 164.1° | 164.2° |
O6 | C5 | H6 | H7 | 122.2° | 120.8° |
C8 | C3 | N2 | C1 | 96.9° | 138.1° |
C3 | C8 | C13 | C14 | 179.7° | 180.0° |
C8 | C3 | C9 | H8 | 52.3° | 60.0° |
C8 | C3 | C9 | H9 | 68.7° | 180.0° |
C3 | C8 | C13 | H12 | 0.3° | 0.0° |
N2 | C3 | C8 | C13 | 20.5° | 0.0° |
C3 | N2 | C1 | O6 | 6.9° | 0.3° |
C3 | N2 | C1 | N7 | 176.2° | 179.4° |
N2 | C3 | C9 | H8 | 66.5° | 59.9° |
N2 | C3 | C9 | H9 | 172.5° | 60.1° |
C16 | C15 | C14 | H4 | 180.0° | 179.7° |
C16 | C15 | C14 | C13 | 1.8° | 0.0° |
C16 | C15 | C14 | N19 | 177.4° | 179.7° |
C8 | C13 | C14 | C15 | 2.5° | 0.0° |
C8 | C13 | C14 | H12 | 180.0° | 180.0° |
C8 | C13 | C14 | N19 | 176.8° | 179.7° |
O6 | C1 | N2 | N7 | 176.9° | 179.7° |
C1 | O6 | C5 | H6 | 75.7° | 165.4° |
C1 | O6 | C5 | H7 | 162.8° | 73.8° |
O6 | C1 | N7 | H10 | 0.0° | 179.7° |
O6 | C1 | N7 | H11 | 180.0° | 0.3° |
N2 | C1 | N7 | H10 | 177.3° | 0.0° |
N2 | C1 | N7 | H11 | 2.8° | 180.0° |
C15 | C14 | C13 | N19 | 179.3° | 179.7° |
C15 | C14 | N19 | C20 | 14.6° | 35.1° |
C15 | C14 | N19 | H3 | 165.4° | 144.9° |
C14 | C15 | C16 | H5 | 179.5° | 180.0° |
C15 | C14 | C13 | H12 | 177.5° | 180.0° |
C1 | N7 | H10 | H11 | 180.0° | 180.0° |
C13 | C14 | N19 | C20 | 164.7° | 145.2° |
C13 | C14 | N19 | H3 | 15.3° | 34.8° |
C13 | C14 | C15 | H4 | 178.2° | 179.7° |
C14 | N19 | C20 | O22 | 0.1° | 4.6° |
C14 | N19 | C20 | H3 | 180.0° | 180.0° |
C14 | N19 | C20 | C21 | 177.7° | 175.3° |
N19 | C14 | C15 | H4 | 2.6° | 0.0° |
N19 | C14 | C13 | H12 | 3.1° | 0.3° |
O22 | C20 | N19 | C21 | 177.9° | 179.9° |
O22 | C20 | C21 | C27 | 18.8° | 0.0° |
O22 | C20 | C21 | N23 | 167.0° | 180.0° |
O22 | C20 | N19 | H3 | 179.9° | 175.4° |
N19 | C20 | C21 | C27 | 159.1° | 180.0° |
N19 | C20 | C21 | N23 | 15.1° | 0.0° |
C20 | C21 | C27 | N23 | 174.0° | 180.0° |
C20 | C21 | C27 | C26 | 175.8° | 180.0° |
C20 | C21 | N23 | C24 | 174.3° | 179.9° |
C20 | C21 | C27 | H1 | 4.2° | 0.3° |
C21 | C20 | N19 | H3 | 2.3° | 4.7° |
C21 | C27 | C26 | H1 | 180.0° | 179.8° |
C27 | C21 | N23 | C24 | 0.1° | 0.1° |
C21 | C27 | C26 | C25 | 0.3° | 0.2° |
C21 | C27 | C26 | H2 | 179.7° | 179.8° |
N23 | C21 | C27 | C26 | 1.8° | 0.0° |
C21 | N23 | C24 | C25 | 3.0° | 0.2° |
N23 | C21 | C27 | H1 | 178.2° | 179.7° |
C21 | N23 | C24 | H13 | 177.0° | 180.0° |
C27 | C26 | C25 | H2 | 180.0° | 180.0° |
C27 | C26 | C25 | C24 | 3.0° | 0.5° |
C27 | C26 | C25 | C28 | 177.9° | 180.0° |
N23 | C24 | C25 | C26 | 4.6° | 0.5° |
N23 | C24 | C25 | H13 | 180.0° | 179.8° |
N23 | C24 | C25 | C28 | 176.3° | 180.0° |
C26 | C25 | C24 | C28 | 179.1° | 179.5° |
C26 | C25 | C28 | N29 | 1.8° | 47.8° |
C25 | C26 | C27 | H1 | 179.8° | 180.0° |
C26 | C25 | C24 | H13 | 175.4° | 179.7° |
C24 | C25 | C28 | N29 | 177.4° | 131.7° |
C24 | C25 | C26 | H2 | 177.1° | 179.5° |
C28 | C25 | C26 | H2 | 2.1° | 0.0° |
C28 | C25 | C24 | H13 | 3.7° | 0.2° |
H1 | C27 | C26 | H2 | 0.3° | 0.0° |
H4 | C15 | C16 | H5 | 0.5° | 0.3° |