2I6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | O | sing | 1.43Å | 1.43Å | |
O | C1 | sing | 1.36Å | 1.38Å | |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C7 | sing | 1.48Å | 1.47Å | |
N | C7 | doub | 1.31Å | 1.35Å | Aromatic |
N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
C7 | C9 | sing | 1.46Å | 1.39Å | Aromatic |
N1 | C8 | sing | 1.34Å | 1.33Å | Aromatic |
C9 | C8 | doub | 1.37Å | 1.41Å | Aromatic |
C9 | C10 | sing | 1.48Å | 1.49Å | |
N2 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
C10 | C24 | sing | 1.42Å | 1.43Å | Aromatic |
C11 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
N3 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
C24 | C12 | doub | 1.42Å | 1.41Å | Aromatic |
C24 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
C23 | C16 | doub | 1.37Å | 1.36Å | Aromatic |
C19 | N4 | sing | 1.47Å | 1.47Å | |
C19 | C17 | sing | 1.54Å | 1.57Å | |
C21 | C20 | sing | 1.51Å | 1.51Å | |
C21 | C22 | sing | 1.53Å | 1.55Å | |
C13 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
C16 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
C16 | O2 | sing | 1.36Å | 1.37Å | |
C20 | N4 | sing | 1.35Å | 1.35Å | |
C20 | O3 | doub | 1.21Å | 1.22Å | |
N4 | C18 | sing | 1.47Å | 1.47Å | |
C14 | O1 | sing | 1.36Å | 1.37Å | |
O2 | C17 | sing | 1.43Å | 1.45Å | |
C17 | C18 | sing | 1.54Å | 1.58Å | |
O1 | C15 | sing | 1.43Å | 1.43Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
N1 | H20 | sing | 0.97Å | 1.00Å | |
C4 | H21 | sing | 1.08Å | 1.08Å | |
C6 | H22 | sing | 1.08Å | 1.08Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
C | H24 | sing | 1.09Å | 1.10Å | |
C | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | O | C1 | 118.0° | 117.0° |
O | C | H23 | 109.5° | 109.5° |
O | C | H24 | 109.5° | 109.5° |
O | C | H25 | 109.4° | 109.5° |
O | C1 | C2 | 124.3° | 120.0° |
O | C1 | C6 | 115.1° | 120.0° |
C2 | C1 | C6 | 120.6° | 120.0° |
C1 | C2 | C3 | 119.3° | 120.2° |
C1 | C2 | H1 | 120.3° | 119.9° |
C1 | C6 | C5 | 119.8° | 119.8° |
C1 | C6 | H22 | 120.1° | 120.1° |
C2 | C3 | C4 | 120.4° | 120.2° |
C3 | C2 | H1 | 120.3° | 119.9° |
C2 | C3 | H2 | 119.8° | 120.0° |
C6 | C5 | C4 | 119.5° | 119.8° |
C6 | C5 | C7 | 119.1° | 120.1° |
C5 | C6 | H22 | 120.1° | 120.1° |
C3 | C4 | C5 | 120.3° | 120.0° |
C4 | C3 | H2 | 119.8° | 119.9° |
C3 | C4 | H21 | 119.9° | 120.1° |
C4 | C5 | C7 | 120.6° | 120.1° |
C5 | C4 | H21 | 119.8° | 120.0° |
C5 | C7 | N | 120.5° | 126.5° |
C5 | C7 | C9 | 132.6° | 126.5° |
C7 | N | N1 | 112.6° | 108.8° |
N | C7 | C9 | 106.3° | 107.0° |
N | N1 | C8 | 104.3° | 109.5° |
N | N1 | H20 | 127.8° | 125.2° |
C7 | C9 | C8 | 104.4° | 106.6° |
C7 | C9 | C10 | 127.7° | 126.7° |
N1 | C8 | C9 | 112.2° | 108.1° |
N1 | C8 | H3 | 123.9° | 125.9° |
C8 | N1 | H20 | 127.9° | 125.3° |
C8 | C9 | C10 | 127.6° | 126.7° |
C9 | C8 | H3 | 123.9° | 126.0° |
C9 | C10 | N2 | 117.2° | 121.0° |
C9 | C10 | C24 | 120.6° | 120.9° |
C10 | N2 | C11 | 116.4° | 121.5° |
N2 | C10 | C24 | 122.1° | 118.1° |
N2 | C11 | N3 | 128.7° | 123.0° |
N2 | C11 | H4 | 115.6° | 118.5° |
C10 | C24 | C12 | 115.6° | 118.2° |
C10 | C24 | C23 | 125.0° | 122.0° |
C11 | N3 | C12 | 115.0° | 120.6° |
N3 | C11 | H4 | 115.6° | 118.5° |
N3 | C12 | C24 | 122.2° | 118.7° |
N3 | C12 | C13 | 118.3° | 121.9° |
C12 | C24 | C23 | 119.0° | 119.8° |
C24 | C12 | C13 | 119.2° | 119.4° |
C24 | C23 | C16 | 120.9° | 119.5° |
C24 | C23 | H19 | 119.5° | 120.2° |
C12 | C13 | C14 | 120.3° | 119.6° |
C12 | C13 | H5 | 119.9° | 120.2° |
C23 | C16 | C14 | 120.1° | 120.7° |
C23 | C16 | O2 | 123.7° | 119.7° |
C16 | C23 | H19 | 119.6° | 120.2° |
N4 | C19 | C17 | 84.1° | 88.0° |
C19 | N4 | C20 | 131.6° | 136.0° |
C19 | N4 | C18 | 92.4° | 87.9° |
N4 | C19 | H9 | 115.4° | 113.5° |
N4 | C19 | H10 | 115.4° | 113.5° |
C19 | C17 | O2 | 111.7° | 114.2° |
C19 | C17 | C18 | 84.5° | 83.3° |
C17 | C19 | H9 | 115.3° | 113.4° |
C17 | C19 | H10 | 115.4° | 113.4° |
C19 | C17 | H18 | 113.8° | 114.2° |
C20 | C21 | C22 | 112.1° | 109.5° |
C21 | C20 | N4 | 116.6° | 120.0° |
C21 | C20 | O3 | 121.0° | 120.0° |
C20 | C21 | H11 | 108.8° | 109.5° |
C20 | C21 | H12 | 108.8° | 109.4° |
C22 | C21 | H11 | 108.8° | 109.5° |
C22 | C21 | H12 | 108.8° | 109.4° |
C21 | C22 | H13 | 109.5° | 109.4° |
C21 | C22 | H14 | 109.5° | 109.5° |
C21 | C22 | H15 | 109.5° | 109.4° |
C13 | C14 | C16 | 120.3° | 120.9° |
C13 | C14 | O1 | 125.1° | 119.5° |
C14 | C13 | H5 | 119.8° | 120.2° |
C14 | C16 | O2 | 116.2° | 119.6° |
C16 | C14 | O1 | 114.5° | 119.6° |
C16 | O2 | C17 | 118.7° | 117.0° |
N4 | C20 | O3 | 122.4° | 120.0° |
C20 | N4 | C18 | 136.0° | 136.1° |
N4 | C18 | C17 | 83.8° | 88.0° |
N4 | C18 | H16 | 115.4° | 113.4° |
N4 | C18 | H17 | 115.5° | 113.5° |
C14 | O1 | C15 | 117.9° | 117.0° |
O2 | C17 | C18 | 113.4° | 114.2° |
O2 | C17 | H18 | 115.9° | 113.5° |
C17 | C18 | H16 | 115.4° | 113.5° |
C17 | C18 | H17 | 115.4° | 113.6° |
C18 | C17 | H18 | 113.7° | 114.2° |
O1 | C15 | H6 | 109.5° | 109.4° |
O1 | C15 | H7 | 109.5° | 109.5° |
O1 | C15 | H8 | 109.5° | 109.4° |
H6 | C15 | H7 | 109.5° | 109.5° |
H6 | C15 | H8 | 109.5° | 109.5° |
H7 | C15 | H8 | 109.5° | 109.4° |
H9 | C19 | H10 | 109.5° | 112.8° |
H11 | C21 | H12 | 109.5° | 109.5° |
H13 | C22 | H14 | 109.5° | 109.5° |
H13 | C22 | H15 | 109.4° | 109.5° |
H14 | C22 | H15 | 109.5° | 109.5° |
H16 | C18 | H17 | 109.5° | 112.7° |
H23 | C | H24 | 109.4° | 109.5° |
H23 | C | H25 | 109.5° | 109.5° |
H24 | C | H25 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | O | C1 | C2 | 29.4° | 0.0° |
C | O | C1 | C6 | 149.2° | 179.8° |
O | C | H23 | H24 | 120.0° | 120.0° |
O | C | H23 | H25 | 120.0° | 120.0° |
O | C | H24 | H25 | 120.0° | 120.0° |
O | C1 | C2 | C6 | 178.5° | 179.8° |
O | C1 | C2 | C3 | 179.2° | 179.8° |
O | C1 | C6 | C5 | 176.6° | 179.7° |
O | C1 | C2 | H1 | 0.8° | 0.2° |
O | C1 | C6 | H22 | 3.4° | 0.2° |
C1 | O | C | H23 | 180.0° | 180.0° |
C1 | O | C | H24 | 60.0° | 60.0° |
C1 | O | C | H25 | 60.0° | 60.0° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 2.0° | 0.0° |
C1 | C2 | C3 | C4 | 1.4° | 0.0° |
C1 | C2 | C3 | H2 | 178.6° | 180.0° |
C2 | C1 | C6 | H22 | 178.0° | 180.0° |
C6 | C1 | C2 | C3 | 0.7° | 0.0° |
C1 | C6 | C5 | H22 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 3.9° | 0.0° |
C1 | C6 | C5 | C7 | 166.1° | 180.0° |
C6 | C1 | C2 | H1 | 179.3° | 180.0° |
C2 | C3 | C4 | H2 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C2 | C3 | C4 | H21 | 179.5° | 179.9° |
C6 | C5 | C4 | C3 | 3.2° | 0.0° |
C6 | C5 | C4 | C7 | 169.8° | 180.0° |
C6 | C5 | C7 | N | 45.1° | 41.6° |
C6 | C5 | C7 | C9 | 125.7° | 138.6° |
C6 | C5 | C4 | H21 | 176.8° | 179.9° |
C3 | C4 | C5 | H21 | 180.0° | 179.9° |
C3 | C4 | C5 | C7 | 166.6° | 180.0° |
C4 | C3 | C2 | H1 | 178.6° | 180.0° |
C4 | C5 | C7 | N | 124.8° | 138.4° |
C4 | C5 | C7 | C9 | 64.4° | 41.4° |
C5 | C4 | C3 | H2 | 179.5° | 180.0° |
C4 | C5 | C6 | H22 | 176.1° | 180.0° |
C5 | C7 | N | C9 | 173.0° | 179.8° |
C5 | C7 | N | N1 | 170.2° | 179.7° |
C5 | C7 | C9 | C8 | 168.5° | 179.7° |
C5 | C7 | C9 | C10 | 17.1° | 0.2° |
C7 | C5 | C4 | H21 | 13.4° | 0.1° |
C7 | C5 | C6 | H22 | 13.9° | 0.0° |
C7 | N | N1 | C8 | 1.0° | 0.0° |
N | C7 | C9 | C8 | 3.3° | 0.1° |
N | C7 | C9 | C10 | 171.1° | 180.0° |
C7 | N | N1 | H20 | 179.0° | 180.0° |
N1 | N | C7 | C9 | 2.8° | 0.1° |
N | N1 | C8 | H20 | 180.0° | 179.9° |
N | N1 | C8 | C9 | 1.2° | 0.0° |
N | N1 | C8 | H3 | 178.8° | 180.0° |
C7 | C9 | C8 | N1 | 2.9° | 0.0° |
C7 | C9 | C8 | C10 | 174.4° | 180.0° |
C7 | C9 | C10 | N2 | 42.4° | 48.6° |
C7 | C9 | C10 | C24 | 141.5° | 131.7° |
C7 | C9 | C8 | H3 | 177.1° | 179.9° |
N1 | C8 | C9 | H3 | 180.0° | 179.9° |
N1 | C8 | C9 | C10 | 171.5° | 180.0° |
C8 | C9 | C10 | N2 | 144.5° | 131.4° |
C8 | C9 | C10 | C24 | 31.7° | 48.3° |
C9 | C8 | N1 | H20 | 178.8° | 179.9° |
C9 | C10 | N2 | C24 | 176.1° | 179.7° |
C9 | C10 | N2 | C11 | 176.8° | 180.0° |
C9 | C10 | C24 | C12 | 176.0° | 179.9° |
C9 | C10 | C24 | C23 | 3.4° | 0.0° |
C10 | C9 | C8 | H3 | 8.4° | 0.1° |
C10 | N2 | C11 | N3 | 0.1° | 0.1° |
N2 | C10 | C24 | C12 | 0.1° | 0.2° |
N2 | C10 | C24 | C23 | 172.5° | 179.8° |
C10 | N2 | C11 | H4 | 179.9° | 179.8° |
C11 | N2 | C10 | C24 | 0.7° | 0.3° |
N2 | C11 | N3 | H4 | 180.0° | 179.8° |
N2 | C11 | N3 | C12 | 1.1° | 0.2° |
C10 | C24 | C12 | N3 | 1.2° | 0.0° |
C10 | C24 | C12 | C23 | 173.1° | 180.0° |
C10 | C24 | C12 | C13 | 172.0° | 180.0° |
C10 | C24 | C23 | C16 | 169.2° | 180.0° |
C10 | C24 | C23 | H19 | 10.8° | 0.0° |
C11 | N3 | C12 | C24 | 1.7° | 0.2° |
C11 | N3 | C12 | C13 | 171.5° | 179.8° |
N3 | C12 | C24 | C13 | 173.2° | 179.9° |
N3 | C12 | C24 | C23 | 174.2° | 180.0° |
N3 | C12 | C13 | C14 | 171.2° | 180.0° |
C12 | N3 | C11 | H4 | 178.9° | 180.0° |
N3 | C12 | C13 | H5 | 8.8° | 0.1° |
C12 | C24 | C23 | C16 | 3.1° | 0.0° |
C24 | C12 | C13 | C14 | 2.3° | 0.1° |
C24 | C12 | C13 | H5 | 177.7° | 180.0° |
C12 | C24 | C23 | H19 | 176.8° | 179.9° |
C23 | C24 | C12 | C13 | 1.1° | 0.0° |
C24 | C23 | C16 | H19 | 180.0° | 180.0° |
C24 | C23 | C16 | C14 | 1.9° | 0.1° |
C24 | C23 | C16 | O2 | 178.3° | 180.0° |
C12 | C13 | C14 | H5 | 180.0° | 179.9° |
C12 | C13 | C14 | C16 | 3.6° | 0.1° |
C12 | C13 | C14 | O1 | 171.7° | 179.9° |
C23 | C16 | C14 | C13 | 1.5° | 0.1° |
C23 | C16 | C14 | O2 | 179.8° | 179.9° |
C23 | C16 | C14 | O1 | 174.2° | 179.9° |
C23 | C16 | O2 | C17 | 64.1° | 5.6° |
N4 | C19 | C17 | H9 | 115.3° | 114.8° |
N4 | C19 | C17 | H10 | 115.4° | 114.8° |
C19 | N4 | C20 | C21 | 38.0° | 180.0° |
C19 | N4 | C20 | C18 | 177.4° | 179.9° |
C19 | N4 | C20 | O3 | 143.0° | 0.0° |
N4 | C19 | C17 | O2 | 140.8° | 139.6° |
N4 | C19 | C17 | C18 | 27.8° | 26.1° |
N4 | C19 | H9 | H10 | 132.2° | 130.9° |
C19 | N4 | C18 | H16 | 145.1° | 141.9° |
C19 | N4 | C18 | H17 | 85.4° | 87.8° |
N4 | C19 | C17 | H18 | 85.6° | 87.5° |
C19 | C17 | O2 | C16 | 60.3° | 157.1° |
C17 | C19 | N4 | C20 | 148.1° | 153.0° |
C19 | C17 | O2 | C18 | 93.4° | 93.6° |
C19 | C17 | O2 | H18 | 132.5° | 133.2° |
C19 | C17 | C18 | H18 | 113.6° | 113.5° |
C17 | C19 | H9 | H10 | 132.1° | 130.7° |
C19 | C17 | C18 | H16 | 143.1° | 140.8° |
C19 | C17 | C18 | H17 | 87.5° | 88.7° |
C20 | C21 | C22 | H11 | 120.4° | 120.1° |
C20 | C21 | C22 | H12 | 120.4° | 119.9° |
C21 | C20 | N4 | O3 | 179.0° | 180.0° |
C21 | C20 | N4 | C18 | 139.3° | 0.1° |
C20 | C21 | H11 | H12 | 118.8° | 119.9° |
C20 | C21 | C22 | H13 | 180.0° | 180.0° |
C20 | C21 | C22 | H14 | 60.0° | 60.0° |
C20 | C21 | C22 | H15 | 60.0° | 60.1° |
C22 | C21 | C20 | N4 | 118.1° | 179.9° |
C22 | C21 | C20 | O3 | 60.9° | 0.0° |
C22 | C21 | H11 | H12 | 118.8° | 120.0° |
C21 | C22 | H13 | H14 | 120.0° | 120.0° |
C21 | C22 | H13 | H15 | 120.0° | 119.9° |
C21 | C22 | H14 | H15 | 120.0° | 120.0° |
C13 | C14 | C16 | O1 | 175.7° | 180.0° |
C13 | C14 | C16 | O2 | 178.3° | 180.0° |
C13 | C14 | O1 | C15 | 23.8° | 0.0° |
C14 | C16 | O2 | C17 | 116.1° | 174.3° |
C16 | C14 | O1 | C15 | 160.7° | 180.0° |
C16 | C14 | C13 | H5 | 176.4° | 180.0° |
C14 | C16 | C23 | H19 | 178.1° | 179.9° |
O2 | C16 | C14 | O1 | 6.0° | 0.0° |
C16 | O2 | C17 | C18 | 153.7° | 109.3° |
C16 | O2 | C17 | H18 | 72.2° | 23.9° |
O2 | C16 | C23 | H19 | 1.7° | 0.0° |
C20 | N4 | C18 | C17 | 148.2° | 153.0° |
C20 | N4 | C19 | H9 | 96.5° | 92.3° |
C20 | N4 | C19 | H10 | 32.8° | 38.2° |
N4 | C20 | C21 | H11 | 2.3° | 60.0° |
N4 | C20 | C21 | H12 | 121.5° | 60.0° |
C20 | N4 | C18 | H16 | 32.9° | 38.2° |
C20 | N4 | C18 | H17 | 96.6° | 92.2° |
O3 | C20 | N4 | C18 | 39.6° | 179.9° |
O3 | C20 | C21 | H11 | 178.7° | 120.1° |
O3 | C20 | C21 | H12 | 59.5° | 120.0° |
N4 | C18 | C17 | O2 | 139.1° | 139.7° |
N4 | C18 | C17 | H16 | 115.3° | 114.7° |
N4 | C18 | C17 | H17 | 115.3° | 114.8° |
C18 | N4 | C19 | H9 | 85.3° | 87.6° |
C18 | N4 | C19 | H10 | 145.4° | 141.9° |
N4 | C18 | H16 | H17 | 132.3° | 130.7° |
N4 | C18 | C17 | H18 | 85.8° | 87.5° |
O1 | C14 | C13 | H5 | 8.3° | 0.0° |
C14 | O1 | C15 | H6 | 180.0° | 60.0° |
C14 | O1 | C15 | H7 | 60.0° | 60.0° |
C14 | O1 | C15 | H8 | 60.0° | 180.0° |
O2 | C17 | C18 | H18 | 135.1° | 132.9° |
O2 | C17 | C19 | H9 | 25.5° | 24.9° |
O2 | C17 | C19 | H10 | 103.8° | 105.5° |
O2 | C17 | C18 | H16 | 105.7° | 105.6° |
O2 | C17 | C18 | H17 | 23.8° | 24.9° |
C18 | C17 | C19 | H9 | 87.5° | 88.7° |
C18 | C17 | C19 | H10 | 143.2° | 140.9° |
C17 | C18 | H16 | H17 | 132.3° | 130.9° |
O1 | C15 | H6 | H7 | 120.0° | 120.0° |
O1 | C15 | H6 | H8 | 120.0° | 120.0° |
O1 | C15 | H7 | H8 | 120.0° | 119.9° |
H1 | C2 | C3 | H2 | 1.4° | 0.0° |
H2 | C3 | C4 | H21 | 0.6° | 0.0° |
H3 | C8 | N1 | H20 | 1.2° | 0.1° |
H6 | C15 | H7 | H8 | 120.0° | 120.1° |
H9 | C19 | C17 | H18 | 159.0° | 157.7° |
H10 | C19 | C17 | H18 | 29.7° | 27.3° |
H11 | C21 | C22 | H13 | 59.6° | 59.9° |
H11 | C21 | C22 | H14 | 179.6° | 180.0° |
H11 | C21 | C22 | H15 | 60.4° | 60.0° |
H12 | C21 | C22 | H13 | 59.6° | 60.1° |
H12 | C21 | C22 | H14 | 60.4° | 60.0° |
H12 | C21 | C22 | H15 | 179.6° | 180.0° |
H13 | C22 | H14 | H15 | 120.0° | 120.1° |
H16 | C18 | C17 | H18 | 29.4° | 27.3° |
H17 | C18 | C17 | H18 | 158.9° | 157.7° |
H23 | C | H24 | H25 | 120.0° | 120.0° |