KOT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.48Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.37Å | 1.33Å | Aromatic |
C8 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
N1 | C7 | sing | 1.35Å | 1.33Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
N2 | N3 | doub | 1.29Å | 1.24Å | Aromatic |
N1 | N2 | sing | 1.29Å | 1.23Å | Aromatic |
C1 | N1 | sing | 1.46Å | 1.46Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O6 | C6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O4 | C4 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O3 | C3 | sing | 1.43Å | 1.42Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O2 | C2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C14 | C13 | 119.9° | 119.8° |
C9 | C14 | H14 | 120.0° | 120.1° |
C14 | C9 | C10 | 120.0° | 119.8° |
C14 | C9 | C8 | 120.1° | 120.1° |
C13 | C14 | H14 | 120.1° | 120.1° |
C14 | C13 | C12 | 120.0° | 120.1° |
C14 | C13 | H13 | 120.0° | 119.9° |
C12 | C13 | H13 | 120.0° | 119.9° |
C13 | C12 | C11 | 120.4° | 120.3° |
C13 | C12 | H12 | 119.8° | 119.9° |
C11 | C12 | H12 | 119.8° | 119.9° |
C12 | C11 | C10 | 119.6° | 120.1° |
C12 | C11 | H11 | 120.2° | 119.9° |
C10 | C11 | H11 | 120.2° | 119.9° |
C11 | C10 | C9 | 120.1° | 119.9° |
C11 | C10 | H10 | 120.0° | 120.0° |
C9 | C10 | H10 | 119.9° | 120.1° |
C10 | C9 | C8 | 119.9° | 120.1° |
C9 | C8 | C7 | 127.7° | 126.9° |
C9 | C8 | N3 | 126.3° | 126.9° |
C7 | C8 | N3 | 106.0° | 106.2° |
C8 | C7 | N1 | 104.5° | 106.0° |
C8 | C7 | H7 | 127.8° | 127.0° |
C8 | N3 | N2 | 109.1° | 108.8° |
N1 | C7 | H7 | 127.8° | 127.0° |
C7 | N1 | N2 | 110.2° | 108.5° |
C7 | N1 | C1 | 129.0° | 125.7° |
N3 | N2 | N1 | 110.2° | 110.5° |
N2 | N1 | C1 | 120.7° | 125.8° |
N1 | C1 | C2 | 116.7° | 109.5° |
N1 | C1 | O5 | 107.1° | 109.5° |
N1 | C1 | H1 | 105.6° | 109.5° |
C2 | C1 | O5 | 107.2° | 109.4° |
C2 | C1 | H1 | 105.4° | 109.5° |
C1 | C2 | C3 | 108.9° | 109.2° |
C1 | C2 | O2 | 109.9° | 109.5° |
C1 | C2 | H2 | 109.7° | 109.5° |
O5 | C1 | H1 | 115.3° | 109.5° |
C1 | O5 | C5 | 109.7° | 114.1° |
O5 | C5 | C4 | 110.8° | 109.4° |
O5 | C5 | C6 | 107.8° | 109.5° |
O5 | C5 | H5 | 111.0° | 109.5° |
C4 | C5 | C6 | 113.2° | 109.5° |
C4 | C5 | H5 | 105.4° | 109.5° |
C5 | C4 | O4 | 108.6° | 109.5° |
C5 | C4 | C3 | 110.9° | 109.1° |
C5 | C4 | H4 | 108.6° | 109.5° |
C6 | C5 | H5 | 108.6° | 109.4° |
C5 | C6 | O6 | 108.3° | 109.5° |
C5 | C6 | H61 | 109.8° | 109.5° |
C5 | C6 | H62 | 110.1° | 109.4° |
O6 | C6 | H61 | 109.9° | 109.5° |
O6 | C6 | H62 | 110.1° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 108.6° | 109.4° |
O4 | C4 | C3 | 107.9° | 109.6° |
O4 | C4 | H4 | 111.6° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C3 | C4 | H4 | 109.3° | 109.5° |
C4 | C3 | O3 | 110.0° | 109.5° |
C4 | C3 | C2 | 111.0° | 109.1° |
C4 | C3 | H3 | 108.2° | 109.6° |
O3 | C3 | C2 | 110.1° | 109.5° |
O3 | C3 | H3 | 109.2° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C2 | C3 | H3 | 108.2° | 109.6° |
C3 | C2 | O2 | 109.8° | 109.6° |
C3 | C2 | H2 | 109.8° | 109.5° |
O2 | C2 | H2 | 108.7° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C14 | C13 | H14 | 180.0° | 179.7° |
C9 | C14 | C13 | C12 | 0.2° | 0.1° |
C9 | C14 | C13 | H13 | 179.8° | 180.0° |
C14 | C9 | C10 | C11 | 0.2° | 0.0° |
C14 | C9 | C10 | C8 | 180.0° | 180.0° |
C14 | C9 | C10 | H10 | 179.8° | 180.0° |
C14 | C9 | C8 | C7 | 24.9° | 179.7° |
C14 | C9 | C8 | N3 | 154.3° | 0.0° |
C14 | C13 | C12 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 0.0° | 0.1° |
C14 | C13 | C12 | H12 | 180.0° | 179.9° |
C13 | C14 | C9 | C10 | 0.1° | 0.0° |
C13 | C14 | C9 | C8 | 179.9° | 180.0° |
H14 | C14 | C13 | C12 | 179.8° | 179.8° |
H14 | C14 | C13 | H13 | 0.2° | 0.3° |
H14 | C14 | C9 | C10 | 179.9° | 179.7° |
H14 | C14 | C9 | C8 | 0.1° | 0.3° |
C13 | C12 | C11 | H12 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 0.3° | 0.1° |
C13 | C12 | C11 | H11 | 179.7° | 180.0° |
H13 | C13 | C12 | C11 | 179.9° | 180.0° |
H13 | C13 | C12 | H12 | 0.0° | 0.0° |
C12 | C11 | C10 | H11 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 0.4° | 0.0° |
C12 | C11 | C10 | H10 | 179.6° | 179.9° |
H12 | C12 | C11 | C10 | 179.7° | 180.0° |
H12 | C12 | C11 | H11 | 0.3° | 0.0° |
C11 | C10 | C9 | H10 | 180.0° | 179.9° |
C11 | C10 | C9 | C8 | 179.8° | 180.0° |
H11 | C11 | C10 | C9 | 179.6° | 179.9° |
H11 | C11 | C10 | H10 | 0.4° | 0.0° |
C10 | C9 | C8 | C7 | 155.1° | 0.3° |
C10 | C9 | C8 | N3 | 25.7° | 180.0° |
H10 | C10 | C9 | C8 | 0.2° | 0.0° |
C9 | C8 | C7 | N3 | 179.3° | 179.7° |
C9 | C8 | C7 | N1 | 179.4° | 180.0° |
C9 | C8 | C7 | H7 | 0.6° | 0.1° |
C9 | C8 | N3 | N2 | 180.0° | 180.0° |
C8 | C7 | N1 | H7 | 180.0° | 179.9° |
C7 | C8 | N3 | N2 | 0.7° | 0.3° |
C8 | C7 | N1 | N2 | 1.5° | 0.2° |
C8 | C7 | N1 | C1 | 178.9° | 179.9° |
N3 | C8 | C7 | N1 | 1.3° | 0.3° |
N3 | C8 | C7 | H7 | 178.7° | 179.8° |
C8 | N3 | N2 | N1 | 0.2° | 0.1° |
C7 | N1 | N2 | N3 | 1.1° | 0.0° |
C7 | N1 | N2 | C1 | 177.7° | 179.9° |
C7 | N1 | C1 | C2 | 48.2° | 125.1° |
C7 | N1 | C1 | O5 | 71.8° | 115.0° |
C7 | N1 | C1 | H1 | 164.9° | 5.0° |
H7 | C7 | N1 | N2 | 178.5° | 179.9° |
H7 | C7 | N1 | C1 | 1.1° | 0.0° |
N3 | N2 | N1 | C1 | 178.8° | 179.9° |
N2 | N1 | C1 | C2 | 134.5° | 54.8° |
N2 | N1 | C1 | O5 | 105.4° | 65.1° |
N2 | N1 | C1 | H1 | 17.9° | 174.8° |
N1 | C1 | C2 | O5 | 120.0° | 120.0° |
N1 | C1 | C2 | H1 | 116.7° | 120.0° |
N1 | C1 | O5 | H1 | 117.1° | 120.1° |
N1 | C1 | O5 | C5 | 164.1° | 178.9° |
N1 | C1 | C2 | C3 | 176.2° | 177.6° |
N1 | C1 | C2 | O2 | 55.8° | 62.5° |
N1 | C1 | C2 | H2 | 63.6° | 57.6° |
C2 | C1 | O5 | H1 | 117.0° | 120.0° |
C2 | C1 | O5 | C5 | 70.0° | 61.1° |
C1 | C2 | C3 | C4 | 53.3° | 57.0° |
C1 | C2 | C3 | O3 | 175.4° | 176.8° |
C1 | C2 | C3 | O2 | 120.4° | 119.9° |
C1 | C2 | C3 | H2 | 120.1° | 119.9° |
C1 | C2 | C3 | H3 | 65.3° | 63.0° |
C1 | C2 | O2 | H2 | 120.1° | 120.1° |
C1 | C2 | O2 | HO2 | 16.6° | 179.7° |
C1 | O5 | C5 | C4 | 64.2° | 61.1° |
C1 | O5 | C5 | C6 | 171.3° | 178.8° |
C1 | O5 | C5 | H5 | 52.5° | 58.9° |
O5 | C1 | C2 | C3 | 63.8° | 57.6° |
O5 | C1 | C2 | O2 | 175.8° | 177.5° |
O5 | C1 | C2 | H2 | 56.4° | 62.3° |
H1 | C1 | O5 | C5 | 47.0° | 58.9° |
H1 | C1 | C2 | C3 | 59.5° | 62.4° |
H1 | C1 | C2 | O2 | 60.9° | 57.6° |
H1 | C1 | C2 | H2 | 179.6° | 177.7° |
O5 | C5 | C4 | C6 | 121.3° | 120.0° |
O5 | C5 | C4 | H5 | 120.2° | 120.0° |
O5 | C5 | C6 | H5 | 120.4° | 119.9° |
O5 | C5 | C6 | O6 | 75.2° | 64.9° |
O5 | C5 | C6 | H61 | 44.7° | 175.0° |
O5 | C5 | C6 | H62 | 164.3° | 55.1° |
O5 | C5 | C4 | O4 | 170.3° | 177.6° |
O5 | C5 | C4 | C3 | 51.9° | 57.6° |
O5 | C5 | C4 | H4 | 68.3° | 62.3° |
C4 | C5 | C6 | H5 | 116.6° | 120.0° |
C4 | C5 | C6 | O6 | 47.8° | 175.1° |
C4 | C5 | C6 | H61 | 167.7° | 55.0° |
C4 | C5 | C6 | H62 | 72.7° | 64.9° |
C5 | C4 | O4 | C3 | 120.3° | 119.7° |
C5 | C4 | O4 | H4 | 119.6° | 120.1° |
C5 | C4 | C3 | H4 | 119.7° | 119.8° |
C5 | C4 | O4 | HO4 | 14.2° | 180.0° |
C5 | C4 | C3 | O3 | 169.3° | 176.8° |
C5 | C4 | C3 | C2 | 47.2° | 57.0° |
C5 | C4 | C3 | H3 | 71.4° | 63.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.5° | 120.0° |
C5 | C6 | H61 | H62 | 120.5° | 119.9° |
C5 | C6 | O6 | HO6 | 75.4° | 180.0° |
C6 | C5 | C4 | O4 | 68.4° | 62.4° |
C6 | C5 | C4 | C3 | 173.2° | 177.6° |
C6 | C5 | C4 | H4 | 53.0° | 57.7° |
H5 | C5 | C6 | O6 | 164.4° | 55.0° |
H5 | C5 | C6 | H61 | 75.6° | 65.0° |
H5 | C5 | C6 | H62 | 43.9° | 175.0° |
H5 | C5 | C4 | O4 | 50.0° | 57.6° |
H5 | C5 | C4 | C3 | 68.3° | 62.4° |
H5 | C5 | C4 | H4 | 171.5° | 177.7° |
O6 | C6 | H61 | H62 | 120.5° | 120.0° |
H61 | C6 | O6 | HO6 | 164.6° | 60.0° |
H62 | C6 | O6 | HO6 | 45.0° | 60.0° |
O4 | C4 | C3 | H4 | 121.5° | 120.2° |
O4 | C4 | C3 | O3 | 71.8° | 63.2° |
O4 | C4 | C3 | C2 | 166.1° | 176.9° |
O4 | C4 | C3 | H3 | 47.4° | 57.0° |
C3 | C4 | O4 | HO4 | 106.2° | 60.3° |
C4 | C3 | O3 | C2 | 122.7° | 119.6° |
C4 | C3 | O3 | H3 | 118.7° | 120.2° |
C4 | C3 | C2 | H3 | 118.6° | 119.9° |
C4 | C3 | O3 | HO3 | 86.9° | 179.9° |
C4 | C3 | C2 | O2 | 173.7° | 176.9° |
C4 | C3 | C2 | H2 | 66.8° | 62.9° |
H4 | C4 | O4 | HO4 | 133.8° | 59.9° |
H4 | C4 | C3 | O3 | 49.6° | 57.0° |
H4 | C4 | C3 | C2 | 72.5° | 62.8° |
H4 | C4 | C3 | H3 | 168.9° | 177.2° |
O3 | C3 | C2 | H3 | 119.3° | 120.2° |
O3 | C3 | C2 | O2 | 64.2° | 63.2° |
O3 | C3 | C2 | H2 | 55.2° | 56.9° |
C2 | C3 | O3 | HO3 | 150.4° | 60.5° |
C3 | C2 | O2 | H2 | 120.1° | 120.2° |
C3 | C2 | O2 | HO2 | 136.4° | 60.0° |
H3 | C3 | O3 | HO3 | 31.8° | 59.7° |
H3 | C3 | C2 | O2 | 55.1° | 57.0° |
H3 | C3 | C2 | H2 | 174.5° | 177.2° |
H2 | C2 | O2 | HO2 | 103.5° | 60.2° |