O6X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C32 | O31 | sing | 1.43Å | 1.42Å | |
C32 | C33 | sing | 1.53Å | 1.52Å | |
O31 | C30 | sing | 1.43Å | 1.43Å | |
C30 | C29 | sing | 1.53Å | 1.52Å | |
C33 | N28 | sing | 1.47Å | 1.46Å | |
N28 | C29 | sing | 1.47Å | 1.46Å | |
N28 | C26 | sing | 1.35Å | 1.34Å | |
O16 | C13 | doub | 1.21Å | 1.23Å | |
C22 | N23 | sing | 1.34Å | 1.33Å | Aromatic |
C22 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
C25 | C26 | sing | 1.51Å | 1.50Å | |
C25 | N23 | sing | 1.47Å | 1.47Å | |
C26 | O27 | doub | 1.21Å | 1.22Å | |
N23 | N24 | sing | 1.40Å | 1.41Å | Aromatic |
C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
C17 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.47Å | 1.39Å | Aromatic |
C13 | C10 | sing | 1.48Å | 1.50Å | |
C13 | N14 | sing | 1.35Å | 1.33Å | |
C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | N11 | doub | 1.33Å | 1.36Å | Aromatic |
N24 | C19 | doub | 1.32Å | 1.36Å | Aromatic |
C15 | N14 | sing | 1.40Å | 1.40Å | |
C15 | C21 | sing | 1.41Å | 1.48Å | Aromatic |
C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
N11 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
C21 | O34 | sing | 1.36Å | 1.37Å | |
C6 | C5 | sing | 1.51Å | 1.49Å | |
O34 | C35 | sing | 1.43Å | 1.43Å | |
F3 | C2 | sing | 1.40Å | 1.32Å | |
C5 | O12 | sing | 1.43Å | 1.43Å | |
C5 | C2 | sing | 1.53Å | 1.52Å | |
F4 | C2 | sing | 1.40Å | 1.32Å | |
C2 | F1 | sing | 1.40Å | 1.32Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C30 | H5 | sing | 1.09Å | 1.10Å | |
C30 | H6 | sing | 1.09Å | 1.10Å | |
C32 | H7 | sing | 1.09Å | 1.10Å | |
C32 | H8 | sing | 1.09Å | 1.10Å | |
C33 | H9 | sing | 1.09Å | 1.10Å | |
C33 | H10 | sing | 1.09Å | 1.10Å | |
C35 | H11 | sing | 1.09Å | 1.10Å | |
C35 | H12 | sing | 1.09Å | 1.10Å | |
C35 | H13 | sing | 1.09Å | 1.10Å | |
C29 | H14 | sing | 1.09Å | 1.10Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
N14 | H20 | sing | 0.97Å | 1.00Å | |
C9 | H21 | sing | 1.08Å | 1.08Å | |
O12 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O31 | C32 | C33 | 108.5° | 109.3° |
C32 | O31 | C30 | 111.5° | 114.1° |
O31 | C32 | H7 | 109.7° | 109.5° |
O31 | C32 | H8 | 109.7° | 109.5° |
C32 | C33 | N28 | 107.9° | 108.4° |
C33 | C32 | H7 | 109.7° | 109.6° |
C33 | C32 | H8 | 109.7° | 109.5° |
C32 | C33 | H9 | 109.9° | 109.7° |
C32 | C33 | H10 | 109.9° | 109.6° |
O31 | C30 | C29 | 109.6° | 109.3° |
O31 | C30 | H5 | 109.4° | 109.5° |
O31 | C30 | H6 | 109.4° | 109.6° |
C30 | C29 | N28 | 106.3° | 108.4° |
C29 | C30 | H5 | 109.4° | 109.5° |
C29 | C30 | H6 | 109.4° | 109.5° |
C30 | C29 | H14 | 110.3° | 109.7° |
C30 | C29 | H15 | 110.3° | 109.7° |
C33 | N28 | C29 | 114.4° | 118.0° |
C33 | N28 | C26 | 121.2° | 121.0° |
N28 | C33 | H9 | 109.9° | 109.7° |
N28 | C33 | H10 | 109.9° | 109.7° |
C29 | N28 | C26 | 124.3° | 121.0° |
N28 | C29 | H14 | 110.3° | 109.7° |
N28 | C29 | H15 | 110.3° | 109.7° |
N28 | C26 | C25 | 120.0° | 120.0° |
N28 | C26 | O27 | 122.6° | 120.0° |
O16 | C13 | C10 | 121.9° | 120.0° |
O16 | C13 | N14 | 125.2° | 120.0° |
N23 | C22 | C18 | 105.2° | 107.9° |
C22 | N23 | C25 | 134.3° | 125.0° |
C22 | N23 | N24 | 110.3° | 110.0° |
N23 | C22 | H18 | 127.4° | 126.0° |
C22 | C18 | C17 | 128.3° | 134.6° |
C22 | C18 | C19 | 110.1° | 106.4° |
C18 | C22 | H18 | 127.4° | 126.1° |
C26 | C25 | N23 | 108.1° | 109.5° |
C25 | C26 | O27 | 117.3° | 120.0° |
C26 | C25 | H16 | 109.8° | 109.5° |
C26 | C25 | H17 | 109.8° | 109.6° |
C25 | N23 | N24 | 115.4° | 125.0° |
N23 | C25 | H16 | 109.8° | 109.4° |
N23 | C25 | H17 | 109.8° | 109.4° |
N23 | N24 | C19 | 108.4° | 108.9° |
C8 | C9 | C10 | 119.6° | 119.0° |
C9 | C8 | C7 | 120.2° | 118.5° |
C9 | C8 | H3 | 119.9° | 120.7° |
C8 | C9 | H21 | 120.2° | 120.5° |
C9 | C10 | C13 | 120.7° | 119.7° |
C9 | C10 | N11 | 119.4° | 120.5° |
C10 | C9 | H21 | 120.2° | 120.5° |
C18 | C17 | C15 | 119.2° | 119.5° |
C17 | C18 | C19 | 121.6° | 118.9° |
C18 | C17 | H4 | 120.4° | 120.2° |
C17 | C15 | N14 | 125.4° | 119.2° |
C17 | C15 | C21 | 119.2° | 121.6° |
C15 | C17 | H4 | 120.4° | 120.3° |
C18 | C19 | N24 | 106.0° | 106.8° |
C18 | C19 | C20 | 121.1° | 118.7° |
C10 | C13 | N14 | 112.7° | 120.0° |
C13 | C10 | N11 | 119.7° | 119.7° |
C13 | N14 | C15 | 130.1° | 120.0° |
C13 | N14 | H20 | 115.0° | 120.0° |
C8 | C7 | C6 | 119.2° | 119.3° |
C8 | C7 | H2 | 120.3° | 120.4° |
C7 | C8 | H3 | 119.9° | 120.7° |
C10 | N11 | C6 | 122.1° | 121.7° |
N24 | C19 | C20 | 132.9° | 134.5° |
N14 | C15 | C21 | 115.2° | 119.2° |
C15 | N14 | H20 | 114.9° | 120.0° |
C15 | C21 | C20 | 119.2° | 121.6° |
C15 | C21 | O34 | 117.5° | 119.2° |
C19 | C20 | C21 | 119.6° | 119.7° |
C19 | C20 | H19 | 120.2° | 120.1° |
C7 | C6 | N11 | 119.5° | 120.9° |
C7 | C6 | C5 | 120.9° | 119.6° |
C6 | C7 | H2 | 120.4° | 120.3° |
N11 | C6 | C5 | 119.5° | 119.5° |
C20 | C21 | O34 | 123.2° | 119.2° |
C21 | C20 | H19 | 120.2° | 120.2° |
C21 | O34 | C35 | 124.2° | 117.0° |
C6 | C5 | O12 | 113.1° | 109.4° |
C6 | C5 | C2 | 110.3° | 109.5° |
C6 | C5 | H1 | 108.1° | 109.5° |
O34 | C35 | H11 | 109.5° | 109.5° |
O34 | C35 | H12 | 109.5° | 109.5° |
O34 | C35 | H13 | 109.5° | 109.5° |
F3 | C2 | C5 | 110.7° | 109.5° |
F3 | C2 | F4 | 109.4° | 109.5° |
F3 | C2 | F1 | 109.8° | 109.5° |
O12 | C5 | C2 | 108.7° | 109.5° |
O12 | C5 | H1 | 108.8° | 109.5° |
C5 | O12 | H22 | 109.5° | 114.0° |
C5 | C2 | F4 | 108.0° | 109.5° |
C5 | C2 | F1 | 107.9° | 109.5° |
C2 | C5 | H1 | 107.8° | 109.5° |
F4 | C2 | F1 | 110.9° | 109.5° |
H5 | C30 | H6 | 109.5° | 109.5° |
H7 | C32 | H8 | 109.5° | 109.5° |
H9 | C33 | H10 | 109.5° | 109.7° |
H11 | C35 | H12 | 109.5° | 109.5° |
H11 | C35 | H13 | 109.4° | 109.4° |
H12 | C35 | H13 | 109.5° | 109.4° |
H14 | C29 | H15 | 109.5° | 109.7° |
H16 | C25 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O31 | C32 | C33 | H7 | 119.8° | 120.0° |
O31 | C32 | C33 | H8 | 119.8° | 119.9° |
C32 | O31 | C30 | C29 | 64.3° | 62.6° |
O31 | C32 | C33 | N28 | 57.0° | 52.2° |
C32 | O31 | C30 | H5 | 55.7° | 177.5° |
C32 | O31 | C30 | H6 | 175.7° | 57.4° |
O31 | C32 | H7 | H8 | 120.4° | 120.0° |
O31 | C32 | C33 | H9 | 62.7° | 172.0° |
O31 | C32 | C33 | H10 | 176.8° | 67.4° |
C33 | C32 | O31 | C30 | 63.1° | 62.5° |
C32 | C33 | N28 | H9 | 119.8° | 119.8° |
C32 | C33 | N28 | H10 | 119.8° | 119.7° |
C32 | C33 | N28 | C29 | 57.2° | 50.5° |
C32 | C33 | N28 | C26 | 124.8° | 129.5° |
C33 | C32 | H7 | H8 | 120.5° | 120.1° |
C32 | C33 | H9 | H10 | 120.7° | 120.5° |
O31 | C30 | C29 | H5 | 120.0° | 119.9° |
O31 | C30 | C29 | H6 | 120.0° | 120.0° |
O31 | C30 | C29 | N28 | 57.7° | 52.3° |
O31 | C30 | H5 | H6 | 119.9° | 120.1° |
C30 | O31 | C32 | H7 | 177.0° | 177.5° |
C30 | O31 | C32 | H8 | 56.7° | 57.4° |
O31 | C30 | C29 | H14 | 177.2° | 67.4° |
O31 | C30 | C29 | H15 | 61.8° | 172.0° |
C30 | C29 | N28 | C33 | 56.8° | 50.5° |
C30 | C29 | N28 | H14 | 119.5° | 119.8° |
C30 | C29 | N28 | H15 | 119.5° | 119.8° |
C30 | C29 | N28 | C26 | 125.3° | 129.5° |
C29 | C30 | H5 | H6 | 119.9° | 120.1° |
C30 | C29 | H14 | H15 | 121.5° | 120.6° |
C33 | N28 | C29 | C26 | 177.9° | 180.0° |
C33 | N28 | C26 | C25 | 149.8° | 179.9° |
C33 | N28 | C26 | O27 | 30.7° | 0.1° |
N28 | C33 | C32 | H7 | 176.9° | 172.2° |
N28 | C33 | C32 | H8 | 62.8° | 67.6° |
N28 | C33 | H9 | H10 | 120.7° | 120.5° |
C33 | N28 | C29 | H14 | 176.3° | 69.3° |
C33 | N28 | C29 | H15 | 62.7° | 170.3° |
C29 | N28 | C26 | C25 | 32.5° | 0.0° |
C29 | N28 | C26 | O27 | 147.0° | 180.0° |
N28 | C29 | C30 | H5 | 62.3° | 172.2° |
N28 | C29 | C30 | H6 | 177.7° | 67.7° |
C29 | N28 | C33 | H9 | 62.5° | 170.2° |
C29 | N28 | C33 | H10 | 177.0° | 69.2° |
N28 | C29 | H14 | H15 | 121.5° | 120.5° |
N28 | C26 | C25 | O27 | 179.5° | 180.0° |
N28 | C26 | C25 | N23 | 172.4° | 180.0° |
C26 | N28 | C33 | H9 | 115.4° | 9.7° |
C26 | N28 | C33 | H10 | 5.0° | 110.8° |
C26 | N28 | C29 | H14 | 5.8° | 110.8° |
C26 | N28 | C29 | H15 | 115.2° | 9.7° |
N28 | C26 | C25 | H16 | 52.7° | 60.0° |
N28 | C26 | C25 | H17 | 67.8° | 60.0° |
O16 | C13 | C10 | C9 | 11.4° | 0.5° |
O16 | C13 | C10 | N14 | 175.9° | 180.0° |
O16 | C13 | C10 | N11 | 173.9° | 180.0° |
O16 | C13 | N14 | C15 | 0.2° | 5.5° |
O16 | C13 | N14 | H20 | 179.8° | 174.5° |
N23 | C22 | C18 | H18 | 180.0° | 180.0° |
C22 | N23 | C25 | C26 | 86.4° | 125.0° |
C22 | N23 | C25 | N24 | 179.6° | 180.0° |
N23 | C22 | C18 | C17 | 179.6° | 180.0° |
N23 | C22 | C18 | C19 | 0.6° | 0.0° |
C22 | N23 | N24 | C19 | 0.3° | 0.0° |
C22 | N23 | C25 | H16 | 33.4° | 5.0° |
C22 | N23 | C25 | H17 | 153.8° | 114.9° |
C18 | C22 | N23 | C25 | 179.9° | 180.0° |
C18 | C22 | N23 | N24 | 0.6° | 0.0° |
C22 | C18 | C17 | C19 | 179.7° | 180.0° |
C22 | C18 | C17 | C15 | 178.9° | 180.0° |
C22 | C18 | C19 | N24 | 0.4° | 0.0° |
C22 | C18 | C19 | C20 | 179.7° | 180.0° |
C22 | C18 | C17 | H4 | 1.1° | 0.0° |
C26 | C25 | N23 | H16 | 119.8° | 120.0° |
C26 | C25 | N23 | H17 | 119.8° | 120.1° |
C26 | C25 | N23 | N24 | 93.2° | 55.0° |
C26 | C25 | H16 | H17 | 120.7° | 120.1° |
N23 | C25 | C26 | O27 | 8.0° | 0.0° |
C25 | N23 | N24 | C19 | 180.0° | 180.0° |
N23 | C25 | H16 | H17 | 120.6° | 119.9° |
C25 | N23 | C22 | H18 | 0.1° | 0.0° |
O27 | C26 | C25 | H16 | 127.8° | 119.9° |
O27 | C26 | C25 | H17 | 111.7° | 120.0° |
N23 | N24 | C19 | C18 | 0.1° | 0.0° |
N23 | N24 | C19 | C20 | 179.3° | 180.0° |
N24 | N23 | C25 | H16 | 147.1° | 175.0° |
N24 | N23 | C25 | H17 | 26.6° | 65.1° |
N24 | N23 | C22 | H18 | 179.4° | 180.0° |
C8 | C9 | C10 | H21 | 180.0° | 180.0° |
C8 | C9 | C10 | C13 | 176.7° | 179.7° |
C9 | C8 | C7 | H3 | 180.0° | 179.9° |
C8 | C9 | C10 | N11 | 2.0° | 0.2° |
C9 | C8 | C7 | C6 | 0.4° | 0.1° |
C9 | C8 | C7 | H2 | 179.6° | 179.9° |
C9 | C10 | C13 | N11 | 174.7° | 179.5° |
C9 | C10 | C13 | N14 | 164.4° | 179.5° |
C10 | C9 | C8 | C7 | 0.8° | 0.0° |
C9 | C10 | N11 | C6 | 2.2° | 0.5° |
C10 | C9 | C8 | H3 | 179.2° | 179.9° |
C18 | C17 | C15 | H4 | 180.0° | 180.0° |
C17 | C18 | C19 | N24 | 179.8° | 180.0° |
C18 | C17 | C15 | N14 | 177.3° | 180.0° |
C18 | C17 | C15 | C21 | 2.2° | 0.2° |
C17 | C18 | C19 | C20 | 0.5° | 0.0° |
C17 | C18 | C22 | H18 | 0.4° | 0.0° |
C15 | C17 | C18 | C19 | 1.3° | 0.0° |
C17 | C15 | N14 | C13 | 9.0° | 25.1° |
C17 | C15 | N14 | C21 | 175.2° | 179.8° |
C17 | C15 | C21 | C20 | 2.3° | 0.5° |
C17 | C15 | C21 | O34 | 178.8° | 179.7° |
C17 | C15 | N14 | H20 | 171.0° | 154.9° |
C18 | C19 | N24 | C20 | 179.2° | 180.0° |
C18 | C19 | C20 | C21 | 0.5° | 0.3° |
C19 | C18 | C17 | H4 | 178.7° | 180.0° |
C19 | C18 | C22 | H18 | 179.4° | 180.0° |
C18 | C19 | C20 | H19 | 179.5° | 180.0° |
C10 | C13 | N14 | C15 | 175.9° | 174.4° |
C13 | C10 | N11 | C6 | 176.9° | 180.0° |
C10 | C13 | N14 | H20 | 4.1° | 5.6° |
C13 | C10 | C9 | H21 | 3.3° | 0.3° |
N14 | C13 | C10 | N11 | 10.2° | 0.1° |
C13 | N14 | C15 | H20 | 180.0° | 180.0° |
C13 | N14 | C15 | C21 | 175.8° | 155.2° |
C8 | C7 | C6 | H2 | 180.0° | 180.0° |
C8 | C7 | C6 | N11 | 0.3° | 0.2° |
C8 | C7 | C6 | C5 | 178.6° | 179.9° |
C7 | C8 | C9 | H21 | 179.2° | 179.9° |
C10 | N11 | C6 | C7 | 1.0° | 0.4° |
C10 | N11 | C6 | C5 | 179.9° | 179.8° |
N11 | C10 | C9 | H21 | 178.0° | 179.8° |
N24 | C19 | C20 | C21 | 179.6° | 179.7° |
N24 | C19 | C20 | H19 | 0.4° | 0.0° |
N14 | C15 | C21 | C20 | 177.8° | 179.7° |
N14 | C15 | C21 | O34 | 3.3° | 0.0° |
N14 | C15 | C17 | H4 | 2.7° | 0.0° |
C15 | C21 | C20 | C19 | 1.4° | 0.5° |
C15 | C21 | C20 | O34 | 178.8° | 179.7° |
C15 | C21 | O34 | C35 | 152.4° | 180.0° |
C21 | C15 | C17 | H4 | 177.8° | 179.8° |
C15 | C21 | C20 | H19 | 178.6° | 179.7° |
C21 | C15 | N14 | H20 | 4.2° | 24.8° |
C19 | C20 | C21 | H19 | 180.0° | 179.7° |
C19 | C20 | C21 | O34 | 179.8° | 179.7° |
C7 | C6 | N11 | C5 | 178.9° | 179.8° |
C7 | C6 | C5 | O12 | 7.4° | 5.0° |
C7 | C6 | C5 | C2 | 129.2° | 125.0° |
C7 | C6 | C5 | H1 | 113.2° | 115.0° |
C6 | C7 | C8 | H3 | 179.6° | 180.0° |
N11 | C6 | C5 | O12 | 173.8° | 175.2° |
N11 | C6 | C5 | C2 | 51.9° | 55.3° |
N11 | C6 | C5 | H1 | 65.7° | 64.8° |
N11 | C6 | C7 | H2 | 179.7° | 179.8° |
C20 | C21 | O34 | C35 | 28.8° | 0.3° |
C21 | O34 | C35 | H11 | 180.0° | 60.0° |
C21 | O34 | C35 | H12 | 60.0° | 60.0° |
C21 | O34 | C35 | H13 | 60.0° | 180.0° |
O34 | C21 | C20 | H19 | 0.2° | 0.0° |
C6 | C5 | C2 | F3 | 59.0° | 60.0° |
C6 | C5 | O12 | C2 | 122.8° | 120.0° |
C6 | C5 | O12 | H1 | 120.1° | 120.0° |
C6 | C5 | C2 | H1 | 117.8° | 120.0° |
C6 | C5 | C2 | F4 | 60.8° | 180.0° |
C6 | C5 | C2 | F1 | 179.2° | 60.0° |
C5 | C6 | C7 | H2 | 1.4° | 0.0° |
C6 | C5 | O12 | H22 | 180.0° | 60.0° |
O34 | C35 | H11 | H12 | 120.0° | 120.1° |
O34 | C35 | H11 | H13 | 120.0° | 120.0° |
O34 | C35 | H12 | H13 | 120.0° | 120.0° |
F3 | C2 | C5 | O12 | 65.4° | 180.0° |
F3 | C2 | C5 | F4 | 119.8° | 120.0° |
F3 | C2 | C5 | F1 | 120.2° | 120.0° |
F3 | C2 | F4 | F1 | 121.3° | 120.0° |
F3 | C2 | C5 | H1 | 176.8° | 60.0° |
O12 | C5 | C2 | H1 | 117.8° | 120.0° |
O12 | C5 | C2 | F4 | 174.8° | 60.0° |
O12 | C5 | C2 | F1 | 54.8° | 60.0° |
C5 | C2 | F4 | F1 | 118.1° | 120.0° |
C2 | C5 | O12 | H22 | 57.2° | 60.0° |
F4 | C2 | C5 | H1 | 57.0° | 60.0° |
F1 | C2 | C5 | H1 | 63.0° | 180.0° |
H1 | C5 | O12 | H22 | 59.9° | 180.0° |
H2 | C7 | C8 | H3 | 0.4° | 0.0° |
H3 | C8 | C9 | H21 | 0.8° | 0.0° |
H5 | C30 | C29 | H14 | 57.2° | 52.5° |
H5 | C30 | C29 | H15 | 178.2° | 68.0° |
H6 | C30 | C29 | H14 | 62.8° | 172.6° |
H6 | C30 | C29 | H15 | 58.2° | 52.0° |
H7 | C32 | C33 | H9 | 57.1° | 68.0° |
H7 | C32 | C33 | H10 | 63.4° | 52.5° |
H8 | C32 | C33 | H9 | 177.5° | 52.1° |
H8 | C32 | C33 | H10 | 57.0° | 172.7° |
H11 | C35 | H12 | H13 | 120.0° | 119.9° |