O3V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C27 | doub | 1.34Å | 1.37Å | Aromatic |
C26 | C25 | sing | 1.37Å | 1.43Å | Aromatic |
C27 | S28 | sing | 1.71Å | 1.72Å | Aromatic |
O14 | C6 | doub | 1.21Å | 1.23Å | |
C25 | C24 | doub | 1.37Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.51Å | 1.54Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C6 | C5 | sing | 1.41Å | 1.49Å | |
C24 | S28 | sing | 1.76Å | 1.72Å | Aromatic |
C24 | C4 | sing | 1.47Å | 1.46Å | |
C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
C5 | C10 | sing | 1.41Å | 1.46Å | Aromatic |
C22 | C8 | sing | 1.53Å | 1.54Å | |
C8 | C21 | sing | 1.53Å | 1.52Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
O23 | C13 | sing | 1.35Å | 1.31Å | |
C3 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.47Å | 1.45Å | Aromatic |
C10 | C9 | sing | 1.51Å | 1.54Å | |
C10 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
C13 | N11 | sing | 1.35Å | 1.40Å | Aromatic |
C2 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
C2 | N12 | doub | 1.32Å | 1.31Å | Aromatic |
N11 | N12 | sing | 1.40Å | 1.35Å | Aromatic |
N11 | C15 | sing | 1.40Å | 1.45Å | |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | H29 | sing | 1.09Å | 1.10Å | |
C7 | H30 | sing | 1.09Å | 1.10Å | |
C17 | H34 | sing | 1.08Å | 1.08Å | |
C18 | H35 | sing | 1.08Å | 1.08Å | |
C19 | H36 | sing | 1.08Å | 1.08Å | |
C20 | H37 | sing | 1.08Å | 1.08Å | |
C21 | H39 | sing | 1.09Å | 1.10Å | |
C21 | H38 | sing | 1.09Å | 1.10Å | |
C21 | H40 | sing | 1.09Å | 1.10Å | |
C22 | H41 | sing | 1.09Å | 1.10Å | |
C22 | H42 | sing | 1.09Å | 1.10Å | |
C22 | H43 | sing | 1.09Å | 1.10Å | |
C25 | H45 | sing | 1.08Å | 1.08Å | |
C26 | H46 | sing | 1.08Å | 1.08Å | |
C27 | H47 | sing | 1.08Å | 1.08Å | |
C16 | H33 | sing | 1.08Å | 1.08Å | |
C9 | H32 | sing | 1.09Å | 1.10Å | |
C9 | H31 | sing | 1.09Å | 1.10Å | |
O23 | H44 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | C26 | C25 | 113.1° | 115.1° |
C26 | C27 | S28 | 111.8° | 111.0° |
C27 | C26 | H46 | 123.4° | 122.4° |
C26 | C27 | H47 | 124.1° | 124.5° |
C26 | C25 | C24 | 111.3° | 113.2° |
C26 | C25 | H45 | 124.4° | 123.4° |
C25 | C26 | H46 | 123.5° | 122.4° |
C27 | S28 | C24 | 91.4° | 91.6° |
S28 | C27 | H47 | 124.1° | 124.5° |
O14 | C6 | C7 | 121.2° | 119.7° |
O14 | C6 | C5 | 121.4° | 119.7° |
C25 | C24 | S28 | 112.4° | 109.1° |
C25 | C24 | C4 | 126.3° | 125.5° |
C24 | C25 | H45 | 124.3° | 123.3° |
C6 | C7 | C8 | 109.7° | 109.2° |
C7 | C6 | C5 | 117.3° | 120.6° |
C6 | C7 | H29 | 109.4° | 109.5° |
C6 | C7 | H30 | 109.4° | 109.5° |
C7 | C8 | C22 | 112.1° | 109.6° |
C7 | C8 | C21 | 107.0° | 109.5° |
C7 | C8 | C9 | 108.0° | 109.1° |
C8 | C7 | H29 | 109.4° | 109.5° |
C8 | C7 | H30 | 109.4° | 109.5° |
C6 | C5 | C4 | 122.8° | 119.0° |
C6 | C5 | C10 | 117.1° | 120.9° |
S28 | C24 | C4 | 120.9° | 125.5° |
C24 | C4 | C5 | 129.2° | 121.1° |
C24 | C4 | C3 | 114.0° | 121.1° |
C5 | C4 | C3 | 116.7° | 117.8° |
C4 | C5 | C10 | 119.3° | 120.0° |
C4 | C3 | C13 | 136.0° | 135.0° |
C4 | C3 | C2 | 119.7° | 118.4° |
C5 | C10 | C9 | 121.9° | 119.8° |
C5 | C10 | N1 | 124.5° | 121.7° |
C22 | C8 | C21 | 109.8° | 109.6° |
C22 | C8 | C9 | 108.3° | 109.6° |
C8 | C22 | H41 | 109.5° | 109.5° |
C8 | C22 | H42 | 109.5° | 109.5° |
C8 | C22 | H43 | 109.5° | 109.5° |
C21 | C8 | C9 | 111.7° | 109.5° |
C8 | C21 | H39 | 109.5° | 109.4° |
C8 | C21 | H38 | 109.5° | 109.5° |
C8 | C21 | H40 | 109.5° | 109.5° |
C8 | C9 | C10 | 113.3° | 109.5° |
C8 | C9 | H32 | 108.5° | 109.5° |
C8 | C9 | H31 | 108.5° | 109.5° |
O23 | C13 | C3 | 133.4° | 126.2° |
O23 | C13 | N11 | 120.3° | 126.3° |
C13 | O23 | H44 | 109.5° | 114.0° |
C13 | C3 | C2 | 104.2° | 106.6° |
C3 | C13 | N11 | 106.2° | 107.5° |
C3 | C2 | N1 | 124.0° | 119.5° |
C3 | C2 | N12 | 111.7° | 106.6° |
C9 | C10 | N1 | 113.5° | 118.5° |
C10 | C9 | H32 | 108.5° | 109.4° |
C10 | C9 | H31 | 108.5° | 109.5° |
C10 | N1 | C2 | 115.7° | 122.6° |
C13 | N11 | N12 | 111.8° | 109.9° |
C13 | N11 | C15 | 128.7° | 125.0° |
N1 | C2 | N12 | 124.2° | 133.9° |
C2 | N12 | N11 | 106.1° | 109.4° |
N12 | N11 | C15 | 119.4° | 125.1° |
N11 | C15 | C16 | 119.5° | 120.1° |
N11 | C15 | C20 | 117.6° | 120.0° |
C15 | C16 | C17 | 117.2° | 119.9° |
C16 | C15 | C20 | 122.8° | 119.9° |
C15 | C16 | H33 | 121.4° | 120.0° |
C16 | C17 | C18 | 120.9° | 120.1° |
C16 | C17 | H34 | 119.6° | 120.0° |
C17 | C16 | H33 | 121.4° | 120.0° |
C15 | C20 | C19 | 118.7° | 119.9° |
C15 | C20 | H37 | 120.7° | 120.1° |
C17 | C18 | C19 | 120.9° | 120.1° |
C18 | C17 | H34 | 119.6° | 120.0° |
C17 | C18 | H35 | 119.5° | 119.9° |
C20 | C19 | C18 | 119.4° | 120.1° |
C20 | C19 | H36 | 120.3° | 120.0° |
C19 | C20 | H37 | 120.7° | 120.0° |
C19 | C18 | H35 | 119.5° | 120.0° |
C18 | C19 | H36 | 120.3° | 119.9° |
H29 | C7 | H30 | 109.4° | 109.6° |
H39 | C21 | H38 | 109.5° | 109.5° |
H39 | C21 | H40 | 109.4° | 109.5° |
H38 | C21 | H40 | 109.5° | 109.5° |
H41 | C22 | H42 | 109.5° | 109.4° |
H41 | C22 | H43 | 109.5° | 109.5° |
H42 | C22 | H43 | 109.4° | 109.4° |
H32 | C9 | H31 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C27 | C26 | C25 | H46 | 180.0° | 180.0° |
C26 | C27 | S28 | H47 | 180.0° | 179.9° |
C27 | C26 | C25 | C24 | 1.1° | 0.0° |
C26 | C27 | S28 | C24 | 0.4° | 0.1° |
C27 | C26 | C25 | H45 | 178.9° | 179.7° |
C25 | C26 | C27 | S28 | 0.3° | 0.1° |
C26 | C25 | C24 | H45 | 180.0° | 179.8° |
C26 | C25 | C24 | S28 | 1.3° | 0.0° |
C26 | C25 | C24 | C4 | 171.6° | 179.8° |
C25 | C26 | C27 | H47 | 179.7° | 180.0° |
C27 | S28 | C24 | C25 | 1.0° | 0.0° |
C27 | S28 | C24 | C4 | 172.4° | 179.8° |
S28 | C27 | C26 | H46 | 179.6° | 179.9° |
O14 | C6 | C7 | C5 | 177.4° | 180.0° |
O14 | C6 | C7 | C8 | 136.2° | 150.9° |
O14 | C6 | C5 | C4 | 14.9° | 0.4° |
O14 | C6 | C5 | C10 | 175.1° | 179.6° |
O14 | C6 | C7 | H29 | 16.2° | 89.2° |
O14 | C6 | C7 | H30 | 103.7° | 31.0° |
C25 | C24 | S28 | C4 | 173.4° | 179.8° |
C25 | C24 | C4 | C5 | 115.2° | 115.0° |
C25 | C24 | C4 | C3 | 62.3° | 65.0° |
C24 | C25 | C26 | H46 | 178.9° | 180.0° |
C6 | C7 | C8 | H29 | 120.1° | 119.9° |
C6 | C7 | C8 | H30 | 120.0° | 119.9° |
C7 | C6 | C5 | C4 | 162.5° | 179.5° |
C7 | C6 | C5 | C10 | 7.5° | 0.4° |
C6 | C7 | C8 | C22 | 175.2° | 61.4° |
C6 | C7 | C8 | C21 | 54.8° | 178.4° |
C6 | C7 | C8 | C9 | 65.5° | 58.6° |
C6 | C7 | H29 | H30 | 119.9° | 120.1° |
C8 | C7 | C6 | C5 | 46.4° | 29.1° |
C7 | C8 | C22 | C21 | 118.8° | 120.1° |
C7 | C8 | C22 | C9 | 119.1° | 119.6° |
C7 | C8 | C21 | C9 | 117.9° | 119.6° |
C7 | C8 | C9 | C10 | 48.0° | 59.5° |
C8 | C7 | H29 | H30 | 119.9° | 120.2° |
C7 | C8 | C21 | H39 | 180.0° | 60.0° |
C7 | C8 | C21 | H38 | 60.0° | 180.0° |
C7 | C8 | C21 | H40 | 60.0° | 60.0° |
C7 | C8 | C22 | H41 | 180.0° | 60.0° |
C7 | C8 | C22 | H42 | 60.0° | 180.0° |
C7 | C8 | C22 | H43 | 60.0° | 60.0° |
C7 | C8 | C9 | H32 | 168.6° | 60.4° |
C7 | C8 | C9 | H31 | 72.6° | 179.6° |
C6 | C5 | C4 | C24 | 8.2° | 0.3° |
C6 | C5 | C4 | C10 | 169.8° | 180.0° |
C6 | C5 | C4 | C3 | 169.1° | 179.8° |
C6 | C5 | C10 | C9 | 10.7° | 0.3° |
C6 | C5 | C10 | N1 | 167.7° | 179.8° |
C5 | C6 | C7 | H29 | 166.4° | 90.8° |
C5 | C6 | C7 | H30 | 73.7° | 149.0° |
S28 | C24 | C4 | C5 | 72.4° | 65.2° |
S28 | C24 | C4 | C3 | 110.2° | 114.8° |
S28 | C24 | C25 | H45 | 178.7° | 179.8° |
C24 | S28 | C27 | H47 | 179.6° | 180.0° |
C24 | C4 | C5 | C3 | 177.4° | 180.0° |
C24 | C4 | C5 | C10 | 178.0° | 179.7° |
C24 | C4 | C3 | C13 | 6.0° | 0.2° |
C24 | C4 | C3 | C2 | 176.5° | 179.9° |
C4 | C24 | C25 | H45 | 8.3° | 0.1° |
C5 | C4 | C3 | C13 | 176.3° | 179.9° |
C5 | C4 | C3 | C2 | 1.3° | 0.1° |
C4 | C5 | C10 | C9 | 178.9° | 179.8° |
C4 | C5 | C10 | N1 | 2.6° | 0.2° |
C3 | C4 | C5 | C10 | 0.6° | 0.2° |
C4 | C3 | C13 | O23 | 2.1° | 0.0° |
C4 | C3 | C13 | C2 | 177.8° | 180.0° |
C4 | C3 | C13 | N11 | 178.0° | 179.9° |
C4 | C3 | C2 | N1 | 1.6° | 0.1° |
C4 | C3 | C2 | N12 | 178.3° | 179.8° |
C5 | C10 | C9 | C8 | 10.2° | 30.5° |
C5 | C10 | C9 | N1 | 178.6° | 180.0° |
C5 | C10 | N1 | C2 | 2.3° | 0.0° |
C5 | C10 | C9 | H32 | 130.8° | 89.5° |
C5 | C10 | C9 | H31 | 110.3° | 150.6° |
C22 | C8 | C21 | C9 | 120.2° | 120.3° |
C22 | C8 | C9 | C10 | 169.6° | 60.4° |
C22 | C8 | C7 | H29 | 55.2° | 178.7° |
C22 | C8 | C7 | H30 | 64.8° | 58.5° |
C22 | C8 | C21 | H39 | 58.1° | 60.2° |
C22 | C8 | C21 | H38 | 178.2° | 59.8° |
C22 | C8 | C21 | H40 | 61.9° | 179.8° |
C8 | C22 | H41 | H42 | 120.0° | 120.0° |
C8 | C22 | H41 | H43 | 120.0° | 120.1° |
C8 | C22 | H42 | H43 | 120.0° | 120.0° |
C22 | C8 | C9 | H32 | 69.8° | 179.6° |
C22 | C8 | C9 | H31 | 49.0° | 59.6° |
C21 | C8 | C9 | C10 | 69.4° | 179.4° |
C21 | C8 | C7 | H29 | 65.2° | 58.5° |
C21 | C8 | C7 | H30 | 174.8° | 61.7° |
C8 | C21 | H39 | H38 | 120.0° | 120.0° |
C8 | C21 | H39 | H40 | 120.0° | 120.0° |
C8 | C21 | H38 | H40 | 120.0° | 120.0° |
C21 | C8 | C22 | H41 | 61.3° | 179.8° |
C21 | C8 | C22 | H42 | 58.8° | 59.8° |
C21 | C8 | C22 | H43 | 178.7° | 60.1° |
C21 | C8 | C9 | H32 | 51.2° | 59.4° |
C21 | C8 | C9 | H31 | 170.1° | 60.6° |
C8 | C9 | C10 | H32 | 120.6° | 120.1° |
C8 | C9 | C10 | H31 | 120.6° | 120.0° |
C8 | C9 | C10 | N1 | 171.1° | 149.5° |
C9 | C8 | C7 | H29 | 174.4° | 61.3° |
C9 | C8 | C7 | H30 | 54.5° | 178.5° |
C9 | C8 | C21 | H39 | 62.1° | 179.6° |
C9 | C8 | C21 | H38 | 58.0° | 60.4° |
C9 | C8 | C21 | H40 | 178.0° | 59.6° |
C9 | C8 | C22 | H41 | 60.9° | 59.6° |
C9 | C8 | C22 | H42 | 179.0° | 60.4° |
C9 | C8 | C22 | H43 | 59.1° | 179.6° |
C8 | C9 | H32 | H31 | 118.2° | 120.0° |
O23 | C13 | C3 | N11 | 175.8° | 180.0° |
O23 | C13 | C3 | C2 | 175.6° | 180.0° |
O23 | C13 | N11 | N12 | 176.3° | 179.8° |
O23 | C13 | N11 | C15 | 0.8° | 0.0° |
C13 | C3 | C2 | N1 | 176.6° | 179.9° |
C13 | C3 | C2 | N12 | 0.1° | 0.2° |
C3 | C13 | N11 | N12 | 0.2° | 0.2° |
C3 | C13 | N11 | C15 | 177.3° | 180.0° |
C3 | C13 | O23 | H44 | 180.0° | 90.1° |
C3 | C2 | N1 | C10 | 0.2° | 0.1° |
C2 | C3 | C13 | N11 | 0.2° | 0.0° |
C3 | C2 | N1 | N12 | 176.3° | 179.6° |
C3 | C2 | N12 | N11 | 0.0° | 0.4° |
C9 | C10 | N1 | C2 | 179.1° | 179.9° |
C10 | C9 | H32 | H31 | 118.2° | 119.9° |
C10 | N1 | C2 | N12 | 176.1° | 179.7° |
N1 | C10 | C9 | H32 | 50.5° | 90.4° |
N1 | C10 | C9 | H31 | 68.3° | 29.5° |
C13 | N11 | N12 | C2 | 0.2° | 0.4° |
C13 | N11 | N12 | C15 | 177.4° | 179.8° |
C13 | N11 | C15 | C16 | 37.8° | 34.8° |
C13 | N11 | C15 | C20 | 140.7° | 145.0° |
N11 | C13 | O23 | H44 | 4.6° | 90.0° |
N1 | C2 | N12 | N11 | 176.7° | 180.0° |
C2 | N12 | N11 | C15 | 177.5° | 179.8° |
N12 | N11 | C15 | C16 | 145.3° | 145.5° |
N12 | N11 | C15 | C20 | 36.2° | 34.7° |
N11 | C15 | C16 | C20 | 178.5° | 179.8° |
N11 | C15 | C16 | C17 | 178.7° | 179.7° |
N11 | C15 | C20 | C19 | 178.2° | 180.0° |
N11 | C15 | C20 | H37 | 1.8° | 0.0° |
N11 | C15 | C16 | H33 | 1.3° | 0.2° |
C15 | C16 | C17 | H33 | 180.0° | 179.5° |
C15 | C16 | C17 | C18 | 0.3° | 0.5° |
C16 | C15 | C20 | C19 | 0.3° | 0.2° |
C15 | C16 | C17 | H34 | 179.7° | 179.8° |
C16 | C15 | C20 | H37 | 179.7° | 179.8° |
C17 | C16 | C15 | C20 | 0.2° | 0.5° |
C16 | C17 | C18 | H34 | 180.0° | 179.8° |
C16 | C17 | C18 | C19 | 0.2° | 0.2° |
C16 | C17 | C18 | H35 | 179.8° | 179.8° |
C15 | C20 | C19 | H37 | 180.0° | 180.0° |
C15 | C20 | C19 | C18 | 0.8° | 0.0° |
C15 | C20 | C19 | H36 | 179.2° | 180.0° |
C20 | C15 | C16 | H33 | 179.8° | 180.0° |
C17 | C18 | C19 | C20 | 0.7° | 0.1° |
C17 | C18 | C19 | H35 | 180.0° | 180.0° |
C17 | C18 | C19 | H36 | 179.3° | 179.9° |
C18 | C17 | C16 | H33 | 179.7° | 180.0° |
C20 | C19 | C18 | H36 | 180.0° | 180.0° |
C20 | C19 | C18 | H35 | 179.3° | 180.0° |
C19 | C18 | C17 | H34 | 179.8° | 180.0° |
C18 | C19 | C20 | H37 | 179.2° | 179.9° |
H34 | C17 | C18 | H35 | 0.2° | 0.0° |
H34 | C17 | C16 | H33 | 0.3° | 0.3° |
H35 | C18 | C19 | H36 | 0.8° | 0.0° |
H36 | C19 | C20 | H37 | 0.8° | 0.0° |
H39 | C21 | H38 | H40 | 120.0° | 120.0° |
H41 | C22 | H42 | H43 | 120.0° | 119.9° |
H45 | C25 | C26 | H46 | 1.1° | 0.3° |
H46 | C26 | C27 | H47 | 0.3° | 0.0° |