CIO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C23 | sing | 1.34Å | 1.30Å | |
O25 | H25 | sing | 0.97Å | 0.95Å | |
C23 | O24 | doub | 1.21Å | 1.28Å | |
C23 | C4 | sing | 1.51Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C4 | C3 | sing | 1.53Å | 1.51Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | C1 | sing | 1.53Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C3 | C2 | sing | 1.53Å | 1.56Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C1 | C21 | sing | 1.47Å | 1.45Å | |
C1 | C7 | sing | 1.51Å | 1.54Å | |
C21 | N22 | trip | 1.14Å | 1.16Å | |
C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | O11 | sing | 1.36Å | 1.41Å | |
C10 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
O11 | C12 | sing | 1.43Å | 1.45Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C12 | H123 | sing | 1.09Å | 1.11Å | |
C13 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
C13 | O14 | sing | 1.36Å | 1.37Å | |
C20 | H20 | sing | 1.08Å | 1.10Å | |
O14 | C15 | sing | 1.43Å | 1.47Å | |
C15 | C16 | sing | 1.54Å | 1.50Å | |
C15 | C19 | sing | 1.54Å | 1.50Å | |
C15 | H15 | sing | 1.09Å | 1.12Å | |
C16 | C17 | sing | 1.55Å | 1.49Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C17 | C18 | sing | 1.55Å | 1.50Å | |
C17 | H171 | sing | 1.09Å | 1.11Å | |
C17 | H172 | sing | 1.09Å | 1.11Å | |
C18 | C19 | sing | 1.54Å | 1.51Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C19 | H191 | sing | 1.09Å | 1.12Å | |
C19 | H192 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | O25 | H25 | 124.5° | 120.0° |
O25 | C23 | O24 | 124.5° | 120.0° |
O25 | C23 | C4 | 118.1° | 120.0° |
O24 | C23 | C4 | 117.3° | 120.0° |
C23 | C4 | C5 | 110.4° | 109.5° |
C23 | C4 | C3 | 114.9° | 109.5° |
C23 | C4 | H4 | 103.7° | 109.5° |
C5 | C4 | C3 | 105.1° | 109.5° |
C5 | C4 | H4 | 113.8° | 109.4° |
C4 | C5 | C6 | 112.7° | 109.5° |
C4 | C5 | H51 | 111.0° | 109.4° |
C4 | C5 | H52 | 111.0° | 109.4° |
C3 | C4 | H4 | 109.2° | 109.5° |
C4 | C3 | C2 | 105.6° | 109.5° |
C4 | C3 | H31 | 113.6° | 109.4° |
C4 | C3 | H32 | 113.7° | 109.5° |
C6 | C5 | H51 | 111.0° | 109.5° |
C6 | C5 | H52 | 111.0° | 109.5° |
C5 | C6 | C1 | 111.6° | 109.5° |
C5 | C6 | H61 | 111.5° | 109.4° |
C5 | C6 | H62 | 111.5° | 109.4° |
H51 | C5 | H52 | 99.3° | 109.5° |
C1 | C6 | H61 | 111.4° | 109.5° |
C1 | C6 | H62 | 111.4° | 109.6° |
C6 | C1 | C2 | 105.0° | 109.4° |
C6 | C1 | C21 | 105.8° | 109.5° |
C6 | C1 | C7 | 114.6° | 109.5° |
H61 | C6 | H62 | 98.9° | 109.4° |
C2 | C3 | H31 | 113.7° | 109.5° |
C2 | C3 | H32 | 113.7° | 109.5° |
C3 | C2 | C1 | 117.4° | 109.5° |
C3 | C2 | H21 | 109.4° | 109.5° |
C3 | C2 | H22 | 109.4° | 109.4° |
H31 | C3 | H32 | 96.8° | 109.4° |
C1 | C2 | H21 | 109.4° | 109.5° |
C1 | C2 | H22 | 109.3° | 109.4° |
C2 | C1 | C21 | 112.7° | 109.5° |
C2 | C1 | C7 | 116.6° | 109.5° |
H21 | C2 | H22 | 100.7° | 109.5° |
C21 | C1 | C7 | 101.9° | 109.5° |
C1 | C21 | N22 | 175.8° | 180.0° |
C1 | C7 | C8 | 124.1° | 119.9° |
C1 | C7 | C20 | 119.2° | 119.9° |
C8 | C7 | C20 | 116.6° | 120.2° |
C7 | C8 | C9 | 121.0° | 120.1° |
C7 | C8 | H8 | 119.3° | 120.0° |
C7 | C20 | C13 | 122.4° | 120.0° |
C7 | C20 | H20 | 118.7° | 120.0° |
C9 | C8 | H8 | 119.7° | 119.9° |
C8 | C9 | C10 | 122.2° | 120.0° |
C8 | C9 | H9 | 118.3° | 120.0° |
C10 | C9 | H9 | 119.5° | 120.0° |
C9 | C10 | O11 | 123.6° | 120.1° |
C9 | C10 | C13 | 117.0° | 119.8° |
O11 | C10 | C13 | 119.4° | 120.1° |
C10 | O11 | C12 | 122.0° | 106.8° |
C10 | C13 | C20 | 120.7° | 119.9° |
C10 | C13 | O14 | 117.5° | 120.1° |
O11 | C12 | H121 | 107.7° | 109.5° |
O11 | C12 | H122 | 122.0° | 109.4° |
O11 | C12 | H123 | 107.7° | 109.5° |
H121 | C12 | H122 | 107.8° | 109.4° |
H121 | C12 | H123 | 102.1° | 109.5° |
H122 | C12 | H123 | 107.8° | 109.5° |
C20 | C13 | O14 | 121.8° | 120.1° |
C13 | C20 | H20 | 118.9° | 120.0° |
C13 | O14 | C15 | 116.4° | 106.8° |
O14 | C15 | C16 | 108.3° | 110.0° |
O14 | C15 | C19 | 113.8° | 110.1° |
O14 | C15 | H15 | 105.1° | 110.0° |
C16 | C15 | C19 | 101.1° | 106.6° |
C16 | C15 | H15 | 117.1° | 110.0° |
C15 | C16 | C17 | 101.1° | 104.2° |
C15 | C16 | H161 | 115.4° | 110.5° |
C15 | C16 | H162 | 115.4° | 110.5° |
C19 | C15 | H15 | 111.8° | 110.0° |
C15 | C19 | C18 | 100.3° | 106.6° |
C15 | C19 | H191 | 115.7° | 110.0° |
C15 | C19 | H192 | 115.7° | 110.0° |
C17 | C16 | H161 | 115.4° | 110.5° |
C17 | C16 | H162 | 115.4° | 110.5° |
C16 | C17 | C18 | 105.2° | 102.8° |
C16 | C17 | H171 | 113.8° | 110.8° |
C16 | C17 | H172 | 113.8° | 110.8° |
H161 | C16 | H162 | 95.0° | 110.6° |
C18 | C17 | H171 | 113.8° | 110.8° |
C18 | C17 | H172 | 113.8° | 110.7° |
C17 | C18 | C19 | 106.2° | 104.2° |
C17 | C18 | H181 | 113.4° | 110.5° |
C17 | C18 | H182 | 113.4° | 110.6° |
H171 | C17 | H172 | 96.7° | 110.8° |
C19 | C18 | H181 | 113.4° | 110.5° |
C19 | C18 | H182 | 113.4° | 110.5° |
C18 | C19 | H191 | 115.7° | 110.0° |
C18 | C19 | H192 | 115.7° | 110.0° |
H181 | C18 | H182 | 97.0° | 110.5° |
H191 | C19 | H192 | 94.7° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C23 | O24 | C4 | 177.3° | 180.0° |
O25 | C23 | C4 | C5 | 121.9° | 180.0° |
O25 | C23 | C4 | C3 | 119.5° | 60.0° |
O25 | C23 | C4 | H4 | 0.5° | 60.1° |
H25 | O25 | C23 | O24 | 180.0° | 0.0° |
H25 | O25 | C23 | C4 | 2.7° | 180.0° |
O24 | C23 | C4 | C5 | 55.6° | 0.0° |
O24 | C23 | C4 | C3 | 63.0° | 120.0° |
O24 | C23 | C4 | H4 | 177.9° | 120.0° |
C23 | C4 | C5 | C3 | 124.4° | 120.1° |
C23 | C4 | C5 | H4 | 116.2° | 120.0° |
C23 | C4 | C3 | H4 | 116.0° | 120.0° |
C23 | C4 | C5 | C6 | 169.2° | 180.0° |
C23 | C4 | C5 | H51 | 65.5° | 60.0° |
C23 | C4 | C5 | H52 | 44.0° | 59.9° |
C23 | C4 | C3 | C2 | 176.8° | 180.0° |
C23 | C4 | C3 | H31 | 51.6° | 60.0° |
C23 | C4 | C3 | H32 | 57.9° | 60.0° |
C5 | C4 | C3 | H4 | 122.5° | 119.9° |
C4 | C5 | C6 | H51 | 125.3° | 119.9° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 116.9° | 119.9° |
C4 | C5 | C6 | C1 | 62.2° | 60.0° |
C4 | C5 | C6 | H61 | 172.5° | 180.0° |
C4 | C5 | C6 | H62 | 63.1° | 60.1° |
C5 | C4 | C3 | C2 | 61.7° | 60.0° |
C5 | C4 | C3 | H31 | 173.1° | 180.0° |
C5 | C4 | C3 | H32 | 63.6° | 60.1° |
C3 | C4 | C5 | C6 | 66.3° | 60.0° |
C3 | C4 | C5 | H51 | 59.0° | 60.0° |
C3 | C4 | C5 | H52 | 168.4° | 180.0° |
C4 | C3 | C2 | H31 | 125.2° | 120.0° |
C4 | C3 | C2 | H32 | 125.3° | 120.1° |
C4 | C3 | H31 | H32 | 119.6° | 120.0° |
C4 | C3 | C2 | C1 | 62.1° | 60.1° |
C4 | C3 | C2 | H21 | 63.2° | 60.0° |
C4 | C3 | C2 | H22 | 172.6° | 180.0° |
H4 | C4 | C5 | C6 | 53.1° | 60.0° |
H4 | C4 | C5 | H51 | 178.3° | 180.0° |
H4 | C4 | C5 | H52 | 72.2° | 60.0° |
H4 | C4 | C3 | C2 | 60.8° | 59.9° |
H4 | C4 | C3 | H31 | 64.5° | 60.0° |
H4 | C4 | C3 | H32 | 174.0° | 180.0° |
C6 | C5 | H51 | H52 | 116.9° | 120.1° |
C5 | C6 | C1 | H61 | 125.3° | 119.9° |
C5 | C6 | C1 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.3° | 119.9° |
C5 | C6 | C1 | C2 | 50.7° | 60.1° |
C5 | C6 | C1 | C21 | 68.8° | 60.0° |
C5 | C6 | C1 | C7 | 179.9° | 180.0° |
H51 | C5 | C6 | C1 | 63.1° | 59.9° |
H51 | C5 | C6 | H61 | 62.2° | 60.0° |
H51 | C5 | C6 | H62 | 171.6° | 180.0° |
H52 | C5 | C6 | C1 | 172.5° | 180.0° |
H52 | C5 | C6 | H61 | 47.3° | 60.0° |
H52 | C5 | C6 | H62 | 62.2° | 59.9° |
C1 | C6 | H61 | H62 | 117.3° | 120.1° |
C6 | C1 | C2 | C3 | 54.4° | 60.1° |
C6 | C1 | C2 | C21 | 114.7° | 120.0° |
C6 | C1 | C2 | C7 | 128.0° | 120.0° |
C6 | C1 | C2 | H21 | 70.8° | 60.0° |
C6 | C1 | C2 | H22 | 179.7° | 180.0° |
C6 | C1 | C21 | C7 | 120.0° | 120.0° |
C6 | C1 | C21 | N22 | 61.7° | 159.1° |
C6 | C1 | C7 | C8 | 125.7° | 0.0° |
C6 | C1 | C7 | C20 | 56.1° | 180.0° |
H61 | C6 | C1 | C2 | 175.9° | 180.0° |
H61 | C6 | C1 | C21 | 56.5° | 60.0° |
H61 | C6 | C1 | C7 | 54.8° | 60.0° |
H62 | C6 | C1 | C2 | 74.6° | 60.0° |
H62 | C6 | C1 | C21 | 165.9° | 180.0° |
H62 | C6 | C1 | C7 | 54.6° | 60.0° |
C2 | C3 | H31 | H32 | 119.6° | 120.0° |
C3 | C2 | C1 | H21 | 125.3° | 120.1° |
C3 | C2 | C1 | H22 | 125.3° | 119.9° |
C3 | C2 | H21 | H22 | 115.1° | 120.0° |
C3 | C2 | C1 | C21 | 60.2° | 60.0° |
C3 | C2 | C1 | C7 | 177.6° | 180.0° |
H31 | C3 | C2 | C1 | 172.6° | 180.0° |
H31 | C3 | C2 | H21 | 62.1° | 60.0° |
H31 | C3 | C2 | H22 | 47.4° | 60.0° |
H32 | C3 | C2 | C1 | 63.1° | 60.0° |
H32 | C3 | C2 | H21 | 171.6° | 179.9° |
H32 | C3 | C2 | H22 | 62.1° | 59.9° |
C1 | C2 | H21 | H22 | 115.1° | 120.0° |
C2 | C1 | C21 | C7 | 125.7° | 120.0° |
C2 | C1 | C21 | N22 | 175.9° | 39.1° |
C2 | C1 | C7 | C8 | 2.5° | 119.9° |
C2 | C1 | C7 | C20 | 179.3° | 60.1° |
H21 | C2 | C1 | C21 | 174.5° | 180.0° |
H21 | C2 | C1 | C7 | 57.1° | 60.0° |
H22 | C2 | C1 | C21 | 65.0° | 60.0° |
H22 | C2 | C1 | C7 | 52.3° | 60.1° |
C21 | C1 | C7 | C8 | 120.6° | 120.0° |
C21 | C1 | C7 | C20 | 57.6° | 60.0° |
C7 | C1 | C21 | N22 | 58.4° | 80.9° |
C1 | C7 | C8 | C20 | 178.2° | 180.0° |
C1 | C7 | C8 | C9 | 178.8° | 180.0° |
C1 | C7 | C8 | H8 | 1.2° | 0.1° |
C1 | C7 | C20 | C13 | 179.5° | 179.8° |
C1 | C7 | C20 | H20 | 0.5° | 0.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.0° | 0.0° |
C7 | C8 | C9 | H9 | 179.9° | 179.9° |
C8 | C7 | C20 | C13 | 1.1° | 0.2° |
C8 | C7 | C20 | H20 | 178.9° | 180.0° |
C20 | C7 | C8 | C9 | 0.5° | 0.0° |
C20 | C7 | C8 | H8 | 179.5° | 179.9° |
C7 | C20 | C13 | C10 | 1.2° | 0.6° |
C7 | C20 | C13 | H20 | 180.0° | 179.7° |
C7 | C20 | C13 | O14 | 179.7° | 180.0° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | O11 | 179.8° | 180.0° |
C8 | C9 | C10 | C13 | 0.1° | 0.3° |
H8 | C8 | C9 | C10 | 180.0° | 179.9° |
H8 | C8 | C9 | H9 | 0.1° | 0.0° |
C9 | C10 | O11 | C13 | 179.8° | 179.7° |
C9 | C10 | O11 | C12 | 3.9° | 0.0° |
C9 | C10 | C13 | C20 | 0.6° | 0.6° |
C9 | C10 | C13 | O14 | 179.2° | 180.0° |
H9 | C9 | C10 | O11 | 0.2° | 0.1° |
H9 | C9 | C10 | C13 | 179.9° | 179.7° |
C10 | O11 | C12 | H121 | 54.7° | 179.9° |
C10 | O11 | C12 | H122 | 180.0° | 60.0° |
C10 | O11 | C12 | H123 | 54.7° | 60.0° |
O11 | C10 | C13 | C20 | 179.2° | 179.7° |
O11 | C10 | C13 | O14 | 0.7° | 0.3° |
C13 | C10 | O11 | C12 | 176.0° | 179.7° |
C10 | C13 | C20 | O14 | 178.5° | 179.4° |
C10 | C13 | C20 | H20 | 178.8° | 179.7° |
C10 | C13 | O14 | C15 | 169.8° | 174.0° |
O11 | C12 | H121 | H122 | 133.3° | 120.0° |
O11 | C12 | H121 | H123 | 113.3° | 120.1° |
O11 | C12 | H122 | H123 | 125.2° | 120.0° |
H121 | C12 | H122 | H123 | 109.5° | 120.0° |
C20 | C13 | O14 | C15 | 11.6° | 6.6° |
O14 | C13 | C20 | H20 | 0.3° | 0.3° |
C13 | O14 | C15 | C16 | 134.6° | 84.6° |
C13 | O14 | C15 | C19 | 113.9° | 158.2° |
C13 | O14 | C15 | H15 | 8.8° | 36.8° |
O14 | C15 | C16 | C19 | 119.8° | 119.4° |
O14 | C15 | C16 | H15 | 118.4° | 121.4° |
O14 | C15 | C19 | H15 | 118.9° | 121.4° |
O14 | C15 | C16 | C17 | 70.4° | 142.9° |
O14 | C15 | C16 | H161 | 54.8° | 24.3° |
O14 | C15 | C16 | H162 | 164.3° | 98.4° |
O14 | C15 | C19 | C18 | 68.5° | 119.2° |
O14 | C15 | C19 | H191 | 166.2° | 121.5° |
O14 | C15 | C19 | H192 | 56.8° | 0.0° |
C16 | C15 | C19 | H15 | 125.3° | 119.3° |
C15 | C16 | C17 | H161 | 125.3° | 118.6° |
C15 | C16 | C17 | H162 | 125.2° | 118.7° |
C15 | C16 | H161 | H162 | 121.2° | 122.6° |
C15 | C16 | C17 | C18 | 31.6° | 37.9° |
C15 | C16 | C17 | H171 | 93.7° | 80.4° |
C15 | C16 | C17 | H172 | 156.8° | 156.3° |
C16 | C15 | C19 | C18 | 47.3° | 0.1° |
C16 | C15 | C19 | H191 | 77.9° | 119.2° |
C16 | C15 | C19 | H192 | 172.6° | 119.3° |
C19 | C15 | C16 | C17 | 49.4° | 23.6° |
C19 | C15 | C16 | H161 | 174.7° | 95.1° |
C19 | C15 | C16 | H162 | 75.9° | 142.2° |
C15 | C19 | C18 | C17 | 27.6° | 23.7° |
C15 | C19 | C18 | H191 | 125.3° | 119.3° |
C15 | C19 | C18 | H192 | 125.3° | 119.2° |
C15 | C19 | C18 | H181 | 97.7° | 142.3° |
C15 | C19 | C18 | H182 | 152.8° | 95.1° |
C15 | C19 | H191 | H192 | 121.5° | 121.4° |
H15 | C15 | C16 | C17 | 171.1° | 95.7° |
H15 | C15 | C16 | H161 | 63.6° | 145.7° |
H15 | C15 | C16 | H162 | 45.9° | 23.0° |
H15 | C15 | C19 | C18 | 172.6° | 119.3° |
H15 | C15 | C19 | H191 | 47.4° | 0.0° |
H15 | C15 | C19 | H192 | 62.1° | 121.4° |
C17 | C16 | H161 | H162 | 121.3° | 122.6° |
C16 | C17 | C18 | H171 | 125.3° | 118.3° |
C16 | C17 | C18 | H172 | 125.3° | 118.3° |
C16 | C17 | H171 | H172 | 119.7° | 123.3° |
C16 | C17 | C18 | C19 | 2.3° | 38.0° |
C16 | C17 | C18 | H181 | 127.6° | 156.6° |
C16 | C17 | C18 | H182 | 122.9° | 80.8° |
H161 | C16 | C17 | C18 | 156.9° | 80.7° |
H161 | C16 | C17 | H171 | 31.6° | 160.9° |
H161 | C16 | C17 | H172 | 77.9° | 37.6° |
H162 | C16 | C17 | C18 | 93.7° | 156.6° |
H162 | C16 | C17 | H171 | 141.1° | 38.3° |
H162 | C16 | C17 | H172 | 31.6° | 85.0° |
C18 | C17 | H171 | H172 | 119.7° | 123.3° |
C17 | C18 | C19 | H181 | 125.2° | 118.6° |
C17 | C18 | C19 | H182 | 125.3° | 118.8° |
C17 | C18 | H181 | H182 | 119.4° | 122.7° |
C17 | C18 | C19 | H191 | 97.7° | 95.6° |
C17 | C18 | C19 | H192 | 152.8° | 142.9° |
H171 | C17 | C18 | C19 | 122.9° | 80.3° |
H171 | C17 | C18 | H181 | 2.3° | 38.3° |
H171 | C17 | C18 | H182 | 111.8° | 160.9° |
H172 | C17 | C18 | C19 | 127.6° | 156.3° |
H172 | C17 | C18 | H181 | 107.2° | 85.0° |
H172 | C17 | C18 | H182 | 2.3° | 37.6° |
C19 | C18 | H181 | H182 | 119.4° | 122.6° |
C18 | C19 | H191 | H192 | 121.5° | 121.4° |
H181 | C18 | C19 | H191 | 137.1° | 23.0° |
H181 | C18 | C19 | H192 | 27.6° | 98.5° |
H182 | C18 | C19 | H191 | 27.6° | 145.6° |
H182 | C18 | C19 | H192 | 81.9° | 24.1° |