OI4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.42Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
CL | C13 | sing | 1.74Å | 1.74Å | |
N1 | C6 | sing | 1.35Å | 1.35Å | |
O | C6 | doub | 1.21Å | 1.23Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C15 | sing | 1.51Å | 1.52Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | O1 | sing | 1.36Å | 1.38Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C9 | O1 | sing | 1.43Å | 1.45Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.08Å | 1.08Å | |
C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | N | C4 | 117.4° | 121.8° |
N | C3 | C2 | 123.5° | 120.9° |
N | C3 | H14 | 118.2° | 119.5° |
N | C4 | C5 | 123.4° | 120.7° |
N | C4 | H2 | 118.3° | 119.7° |
C3 | C2 | C1 | 119.6° | 119.2° |
C2 | C3 | H14 | 118.2° | 119.6° |
C3 | C2 | H15 | 120.2° | 120.4° |
C4 | C5 | C1 | 118.7° | 119.0° |
C4 | C5 | N1 | 122.1° | 120.6° |
C5 | C4 | H2 | 118.3° | 119.6° |
C2 | C1 | C5 | 117.4° | 118.4° |
C2 | C1 | C | 120.6° | 120.8° |
C1 | C2 | H15 | 120.2° | 120.4° |
C1 | C5 | N1 | 119.2° | 120.5° |
C5 | C1 | C | 121.9° | 120.8° |
C5 | N1 | C6 | 125.6° | 120.0° |
C5 | N1 | H1 | 117.2° | 120.0° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | C | H12 | 109.4° | 109.5° |
C1 | C | H13 | 109.5° | 109.5° |
CL | C13 | C14 | 118.9° | 120.0° |
CL | C13 | C12 | 119.2° | 120.1° |
N1 | C6 | O | 123.3° | 120.0° |
N1 | C6 | C7 | 114.7° | 120.0° |
C6 | N1 | H1 | 117.2° | 120.0° |
O | C6 | C7 | 122.0° | 120.0° |
C6 | C7 | C15 | 107.9° | 109.4° |
C6 | C7 | C8 | 109.7° | 109.4° |
C6 | C7 | H3 | 109.1° | 109.4° |
C13 | C14 | C15 | 119.8° | 120.3° |
C14 | C13 | C12 | 121.8° | 120.0° |
C13 | C14 | H8 | 120.1° | 119.9° |
C14 | C15 | C7 | 121.3° | 118.8° |
C14 | C15 | C10 | 118.2° | 119.8° |
C15 | C14 | H8 | 120.1° | 119.8° |
C13 | C12 | C11 | 119.2° | 120.0° |
C13 | C12 | H6 | 120.4° | 120.0° |
C15 | C7 | C8 | 111.9° | 109.7° |
C7 | C15 | C10 | 120.2° | 121.4° |
C15 | C7 | H3 | 109.2° | 109.4° |
C7 | C8 | C9 | 110.2° | 108.3° |
C8 | C7 | H3 | 108.9° | 109.4° |
C7 | C8 | H4 | 109.3° | 109.7° |
C7 | C8 | H5 | 109.3° | 109.8° |
C15 | C10 | C11 | 121.4° | 119.7° |
C15 | C10 | O1 | 122.8° | 121.8° |
C12 | C11 | C10 | 119.6° | 120.2° |
C11 | C12 | H6 | 120.4° | 120.0° |
C12 | C11 | H7 | 120.2° | 119.9° |
C11 | C10 | O1 | 115.8° | 118.5° |
C10 | C11 | H7 | 120.2° | 119.9° |
C10 | O1 | C9 | 115.8° | 117.8° |
C8 | C9 | O1 | 112.1° | 108.4° |
C9 | C8 | H4 | 109.3° | 109.7° |
C9 | C8 | H5 | 109.3° | 109.7° |
C8 | C9 | H9 | 108.8° | 109.7° |
C8 | C9 | H10 | 108.8° | 109.7° |
O1 | C9 | H9 | 108.8° | 109.7° |
O1 | C9 | H10 | 108.8° | 109.7° |
H4 | C8 | H5 | 109.5° | 109.6° |
H9 | C9 | H10 | 109.5° | 109.7° |
H11 | C | H12 | 109.4° | 109.5° |
H11 | C | H13 | 109.5° | 109.4° |
H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C3 | C2 | H14 | 180.0° | 179.6° |
C3 | N | C4 | C5 | 0.1° | 0.1° |
N | C3 | C2 | C1 | 0.1° | 0.8° |
C3 | N | C4 | H2 | 179.9° | 179.7° |
N | C3 | C2 | H15 | 179.9° | 180.0° |
C4 | N | C3 | C2 | 0.4° | 0.5° |
N | C4 | C5 | H2 | 180.0° | 179.7° |
N | C4 | C5 | C1 | 0.7° | 0.3° |
N | C4 | C5 | N1 | 180.0° | 179.7° |
C4 | N | C3 | H14 | 179.6° | 180.0° |
C3 | C2 | C1 | H15 | 180.0° | 179.2° |
C3 | C2 | C1 | C5 | 0.9° | 0.5° |
C3 | C2 | C1 | C | 176.4° | 179.5° |
C4 | C5 | C1 | C2 | 1.2° | 0.0° |
C4 | C5 | C1 | N1 | 179.2° | 180.0° |
C4 | C5 | C1 | C | 176.1° | 180.0° |
C4 | C5 | N1 | C6 | 76.9° | 19.6° |
C4 | C5 | N1 | H1 | 103.1° | 160.5° |
C2 | C1 | C5 | C | 177.2° | 180.0° |
C2 | C1 | C5 | N1 | 179.6° | 180.0° |
C2 | C1 | C | H11 | 91.4° | 90.0° |
C2 | C1 | C | H12 | 148.6° | 30.0° |
C2 | C1 | C | H13 | 28.6° | 150.0° |
C1 | C2 | C3 | H14 | 179.9° | 179.7° |
C1 | C5 | N1 | C6 | 102.3° | 160.4° |
C1 | C5 | N1 | H1 | 77.7° | 19.4° |
C1 | C5 | C4 | H2 | 179.3° | 180.0° |
C5 | C1 | C | H11 | 91.5° | 90.0° |
C5 | C1 | C | H12 | 28.5° | 150.0° |
C5 | C1 | C | H13 | 148.5° | 30.0° |
C5 | C1 | C2 | H15 | 179.1° | 179.7° |
N1 | C5 | C1 | C | 3.2° | 0.0° |
C5 | N1 | C6 | H1 | 180.0° | 179.9° |
C5 | N1 | C6 | O | 4.4° | 1.5° |
C5 | N1 | C6 | C7 | 174.7° | 178.5° |
N1 | C5 | C4 | H2 | 0.0° | 0.0° |
C1 | C | H11 | H12 | 120.0° | 120.1° |
C1 | C | H11 | H13 | 120.0° | 120.0° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
C | C1 | C2 | H15 | 3.6° | 0.3° |
CL | C13 | C14 | C12 | 177.4° | 180.0° |
CL | C13 | C14 | C15 | 177.8° | 180.0° |
CL | C13 | C12 | C11 | 175.8° | 179.9° |
CL | C13 | C12 | H6 | 4.2° | 0.2° |
CL | C13 | C14 | H8 | 2.2° | 0.0° |
N1 | C6 | O | C7 | 179.1° | 180.0° |
N1 | C6 | C7 | C15 | 155.9° | 80.2° |
N1 | C6 | C7 | C8 | 81.8° | 159.5° |
N1 | C6 | C7 | H3 | 37.4° | 39.7° |
O | C6 | C7 | C15 | 24.9° | 99.8° |
O | C6 | C7 | C8 | 97.3° | 20.4° |
O | C6 | N1 | H1 | 175.6° | 178.7° |
O | C6 | C7 | H3 | 143.5° | 140.3° |
C6 | C7 | C15 | C14 | 71.5° | 42.3° |
C6 | C7 | C15 | C8 | 120.9° | 120.1° |
C6 | C7 | C15 | H3 | 118.5° | 119.9° |
C6 | C7 | C8 | H3 | 119.3° | 119.9° |
C6 | C7 | C15 | C10 | 102.1° | 137.8° |
C6 | C7 | C8 | C9 | 77.8° | 168.2° |
C7 | C6 | N1 | H1 | 5.3° | 1.4° |
C6 | C7 | C8 | H4 | 42.3° | 48.5° |
C6 | C7 | C8 | H5 | 162.1° | 72.0° |
C13 | C14 | C15 | H8 | 180.0° | 179.9° |
C13 | C14 | C15 | C7 | 171.6° | 179.9° |
C13 | C14 | C15 | C10 | 2.2° | 0.1° |
C14 | C13 | C12 | C11 | 1.6° | 0.1° |
C14 | C13 | C12 | H6 | 178.4° | 179.8° |
C15 | C14 | C13 | C12 | 0.5° | 0.0° |
C14 | C15 | C7 | C10 | 173.6° | 179.9° |
C14 | C15 | C7 | C8 | 167.6° | 162.3° |
C14 | C15 | C10 | C11 | 1.9° | 0.1° |
C14 | C15 | C10 | O1 | 177.1° | 179.6° |
C14 | C15 | C7 | H3 | 47.0° | 77.6° |
C13 | C12 | C11 | H6 | 180.0° | 179.9° |
C13 | C12 | C11 | C10 | 1.9° | 0.0° |
C13 | C12 | C11 | H7 | 178.1° | 180.0° |
C12 | C13 | C14 | H8 | 179.6° | 180.0° |
C15 | C7 | C8 | H3 | 120.8° | 120.1° |
C7 | C15 | C10 | C11 | 171.9° | 179.8° |
C7 | C15 | C10 | O1 | 9.1° | 0.4° |
C15 | C7 | C8 | C9 | 42.0° | 48.2° |
C15 | C7 | C8 | H4 | 162.1° | 71.5° |
C15 | C7 | C8 | H5 | 78.1° | 167.9° |
C7 | C15 | C14 | H8 | 8.4° | 0.2° |
C8 | C7 | C15 | C10 | 18.7° | 17.7° |
C7 | C8 | C9 | H4 | 120.1° | 119.7° |
C7 | C8 | C9 | H5 | 120.1° | 119.8° |
C7 | C8 | C9 | O1 | 58.3° | 64.7° |
C7 | C8 | H4 | H5 | 119.7° | 120.6° |
C7 | C8 | C9 | H9 | 62.1° | 175.6° |
C7 | C8 | C9 | H10 | 178.6° | 55.0° |
C15 | C10 | C11 | C12 | 0.2° | 0.1° |
C15 | C10 | C11 | O1 | 179.0° | 179.8° |
C15 | C10 | O1 | C9 | 24.2° | 17.2° |
C10 | C15 | C7 | H3 | 139.4° | 102.3° |
C15 | C10 | C11 | H7 | 179.9° | 179.9° |
C10 | C15 | C14 | H8 | 177.9° | 179.9° |
C12 | C11 | C10 | H7 | 180.0° | 180.0° |
C12 | C11 | C10 | O1 | 179.2° | 179.7° |
C11 | C10 | O1 | C9 | 156.8° | 163.0° |
C10 | C11 | C12 | H6 | 178.1° | 179.9° |
C10 | O1 | C9 | C8 | 49.2° | 49.2° |
O1 | C10 | C11 | H7 | 0.8° | 0.3° |
C10 | O1 | C9 | H9 | 71.2° | 169.0° |
C10 | O1 | C9 | H10 | 169.6° | 70.5° |
C8 | C9 | O1 | H9 | 120.4° | 119.7° |
C8 | C9 | O1 | H10 | 120.4° | 119.7° |
C9 | C8 | C7 | H3 | 162.9° | 71.9° |
C9 | C8 | H4 | H5 | 119.7° | 120.5° |
C8 | C9 | H9 | H10 | 118.8° | 120.5° |
O1 | C9 | C8 | H4 | 178.3° | 55.0° |
O1 | C9 | C8 | H5 | 61.8° | 175.5° |
O1 | C9 | H9 | H10 | 118.8° | 120.6° |
H3 | C7 | C8 | H4 | 77.0° | 168.4° |
H3 | C7 | C8 | H5 | 42.8° | 47.8° |
H4 | C8 | C9 | H9 | 58.0° | 64.7° |
H4 | C8 | C9 | H10 | 61.3° | 174.7° |
H5 | C8 | C9 | H9 | 177.8° | 55.8° |
H5 | C8 | C9 | H10 | 58.6° | 64.8° |
H6 | C12 | C11 | H7 | 1.9° | 0.1° |
H11 | C | H12 | H13 | 120.0° | 119.9° |
H14 | C3 | C2 | H15 | 0.1° | 0.5° |