KTC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C | C1 | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
O2 | C8 | doub | 1.21Å | 1.22Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C14 | C13 | sing | 1.53Å | 1.52Å | |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C16 | C17 | sing | 1.51Å | 1.51Å | |
O | C17 | doub | 1.21Å | 1.33Å | |
C17 | O1 | sing | 1.34Å | 1.22Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C16 | H2 | sing | 1.09Å | 1.10Å | |
C16 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å | |
C7 | H18 | sing | 1.09Å | 1.10Å | |
C7 | H19 | sing | 1.09Å | 1.10Å | |
C6 | H20 | sing | 1.09Å | 1.10Å | |
C6 | H21 | sing | 1.09Å | 1.10Å | |
C5 | H22 | sing | 1.09Å | 1.10Å | |
C5 | H23 | sing | 1.09Å | 1.10Å | |
C4 | H24 | sing | 1.09Å | 1.10Å | |
C4 | H25 | sing | 1.09Å | 1.10Å | |
C3 | H26 | sing | 1.09Å | 1.10Å | |
C3 | H27 | sing | 1.09Å | 1.10Å | |
C2 | H28 | sing | 1.09Å | 1.10Å | |
C2 | H29 | sing | 1.09Å | 1.10Å | |
C1 | H30 | sing | 1.09Å | 1.10Å | |
C1 | H31 | sing | 1.09Å | 1.10Å | |
C | H32 | sing | 1.09Å | 1.10Å | |
C | H33 | sing | 1.09Å | 1.10Å | |
C | H34 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C1 | 112.7° | 109.4° |
C2 | C3 | C4 | 108.7° | 109.4° |
C2 | C3 | H26 | 109.7° | 109.5° |
C2 | C3 | H27 | 109.7° | 109.5° |
C3 | C2 | H28 | 108.6° | 109.4° |
C3 | C2 | H29 | 108.6° | 109.4° |
C2 | C1 | C | 111.9° | 109.4° |
C1 | C2 | H28 | 108.7° | 109.5° |
C1 | C2 | H29 | 108.7° | 109.5° |
C2 | C1 | H30 | 108.9° | 109.5° |
C2 | C1 | H31 | 108.9° | 109.5° |
C | C1 | H30 | 108.9° | 109.5° |
C | C1 | H31 | 108.9° | 109.5° |
C1 | C | H32 | 109.5° | 109.5° |
C1 | C | H33 | 109.5° | 109.5° |
C1 | C | H34 | 109.5° | 109.5° |
C3 | C4 | C5 | 111.3° | 109.5° |
C3 | C4 | H24 | 109.0° | 109.5° |
C3 | C4 | H25 | 109.0° | 109.5° |
C4 | C3 | H26 | 109.7° | 109.5° |
C4 | C3 | H27 | 109.7° | 109.5° |
C4 | C5 | C6 | 110.8° | 109.5° |
C4 | C5 | H22 | 109.1° | 109.5° |
C4 | C5 | H23 | 109.1° | 109.5° |
C5 | C4 | H24 | 109.0° | 109.5° |
C5 | C4 | H25 | 109.0° | 109.5° |
C5 | C6 | C7 | 111.2° | 109.4° |
C5 | C6 | H20 | 109.0° | 109.5° |
C5 | C6 | H21 | 109.0° | 109.5° |
C6 | C5 | H22 | 109.2° | 109.5° |
C6 | C5 | H23 | 109.2° | 109.5° |
C6 | C7 | C8 | 109.8° | 109.5° |
C6 | C7 | H18 | 109.4° | 109.5° |
C6 | C7 | H19 | 109.4° | 109.5° |
C7 | C6 | H20 | 109.0° | 109.5° |
C7 | C6 | H21 | 109.0° | 109.5° |
O2 | C8 | C7 | 120.2° | 120.0° |
O2 | C8 | C9 | 119.9° | 120.0° |
C7 | C8 | C9 | 120.0° | 120.0° |
C8 | C7 | H18 | 109.4° | 109.4° |
C8 | C7 | H19 | 109.4° | 109.4° |
C8 | C9 | C10 | 109.0° | 109.5° |
C8 | C9 | H16 | 109.6° | 109.5° |
C8 | C9 | H17 | 109.6° | 109.5° |
C9 | C10 | C11 | 111.0° | 109.5° |
C9 | C10 | H14 | 109.1° | 109.5° |
C9 | C10 | H15 | 109.1° | 109.5° |
C10 | C9 | H16 | 109.6° | 109.5° |
C10 | C9 | H17 | 109.6° | 109.5° |
C10 | C11 | C12 | 111.1° | 109.5° |
C10 | C11 | H12 | 109.1° | 109.4° |
C10 | C11 | H13 | 109.0° | 109.4° |
C11 | C10 | H14 | 109.1° | 109.4° |
C11 | C10 | H15 | 109.1° | 109.4° |
C11 | C12 | C13 | 110.4° | 109.5° |
C11 | C12 | H10 | 109.3° | 109.5° |
C11 | C12 | H11 | 109.2° | 109.5° |
C12 | C11 | H12 | 109.1° | 109.5° |
C12 | C11 | H13 | 109.1° | 109.5° |
C12 | C13 | C14 | 110.9° | 109.5° |
C12 | C13 | H8 | 109.1° | 109.4° |
C12 | C13 | H9 | 109.1° | 109.4° |
C13 | C12 | H10 | 109.2° | 109.4° |
C13 | C12 | H11 | 109.3° | 109.4° |
C13 | C14 | C15 | 111.6° | 109.5° |
C13 | C14 | H6 | 109.0° | 109.5° |
C13 | C14 | H7 | 108.9° | 109.5° |
C14 | C13 | H8 | 109.1° | 109.5° |
C14 | C13 | H9 | 109.1° | 109.5° |
C14 | C15 | C16 | 111.5° | 109.5° |
C14 | C15 | H4 | 109.0° | 109.4° |
C14 | C15 | H5 | 109.0° | 109.4° |
C15 | C14 | H6 | 109.0° | 109.4° |
C15 | C14 | H7 | 109.0° | 109.4° |
C15 | C16 | C17 | 108.4° | 109.5° |
C15 | C16 | H2 | 109.7° | 109.5° |
C15 | C16 | H3 | 109.7° | 109.5° |
C16 | C15 | H4 | 108.9° | 109.5° |
C16 | C15 | H5 | 108.9° | 109.5° |
C16 | C17 | O | 119.9° | 120.0° |
C16 | C17 | O1 | 120.7° | 120.0° |
C17 | C16 | H2 | 109.7° | 109.5° |
C17 | C16 | H3 | 109.7° | 109.5° |
O | C17 | O1 | 119.4° | 119.9° |
C17 | O1 | H1 | 109.5° | 117.0° |
H2 | C16 | H3 | 109.5° | 109.4° |
H4 | C15 | H5 | 109.5° | 109.4° |
H6 | C14 | H7 | 109.4° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.4° |
H10 | C12 | H11 | 109.5° | 109.5° |
H12 | C11 | H13 | 109.5° | 109.4° |
H14 | C10 | H15 | 109.5° | 109.5° |
H16 | C9 | H17 | 109.5° | 109.4° |
H18 | C7 | H19 | 109.5° | 109.5° |
H20 | C6 | H21 | 109.5° | 109.5° |
H22 | C5 | H23 | 109.5° | 109.5° |
H24 | C4 | H25 | 109.5° | 109.5° |
H26 | C3 | H27 | 109.5° | 109.5° |
H28 | C2 | H29 | 109.5° | 109.5° |
H30 | C1 | H31 | 109.5° | 109.5° |
H32 | C | H33 | 109.5° | 109.5° |
H32 | C | H34 | 109.5° | 109.5° |
H33 | C | H34 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C1 | H28 | 120.5° | 119.9° |
C3 | C2 | C1 | H29 | 120.5° | 119.9° |
C3 | C2 | C1 | C | 53.3° | 180.0° |
C2 | C3 | C4 | H26 | 119.9° | 120.0° |
C2 | C3 | C4 | H27 | 119.9° | 120.0° |
C2 | C3 | C4 | C5 | 169.3° | 180.0° |
C2 | C3 | C4 | H24 | 70.4° | 60.0° |
C2 | C3 | C4 | H25 | 49.1° | 60.0° |
C2 | C3 | H26 | H27 | 120.3° | 120.0° |
C3 | C2 | H28 | H29 | 118.5° | 119.9° |
C3 | C2 | C1 | H30 | 173.7° | 60.0° |
C3 | C2 | C1 | H31 | 67.0° | 60.0° |
C2 | C1 | C | H30 | 120.4° | 120.0° |
C2 | C1 | C | H31 | 120.3° | 120.0° |
C1 | C2 | C3 | C4 | 145.4° | 180.0° |
C1 | C2 | C3 | H26 | 94.7° | 60.0° |
C1 | C2 | C3 | H27 | 25.6° | 60.0° |
C1 | C2 | H28 | H29 | 118.5° | 120.1° |
C2 | C1 | H30 | H31 | 118.9° | 120.0° |
C2 | C1 | C | H32 | 180.0° | 60.0° |
C2 | C1 | C | H33 | 60.0° | 60.0° |
C2 | C1 | C | H34 | 60.0° | 180.0° |
C | C1 | C2 | H28 | 67.1° | 60.1° |
C | C1 | C2 | H29 | 173.8° | 60.1° |
C | C1 | H30 | H31 | 118.9° | 120.0° |
C1 | C | H32 | H33 | 120.0° | 120.0° |
C1 | C | H32 | H34 | 120.0° | 120.0° |
C1 | C | H33 | H34 | 120.0° | 120.0° |
C3 | C4 | C5 | H24 | 120.3° | 120.0° |
C3 | C4 | C5 | H25 | 120.3° | 120.0° |
C3 | C4 | C5 | C6 | 159.6° | 180.0° |
C3 | C4 | C5 | H22 | 80.2° | 60.0° |
C3 | C4 | C5 | H23 | 39.4° | 60.0° |
C3 | C4 | H24 | H25 | 119.2° | 120.0° |
C4 | C3 | H26 | H27 | 120.4° | 120.0° |
C4 | C3 | C2 | H28 | 94.1° | 60.0° |
C4 | C3 | C2 | H29 | 24.9° | 60.0° |
C4 | C5 | C6 | H22 | 120.2° | 120.0° |
C4 | C5 | C6 | H23 | 120.2° | 120.0° |
C4 | C5 | C6 | C7 | 108.5° | 180.0° |
C4 | C5 | C6 | H20 | 11.8° | 60.0° |
C4 | C5 | C6 | H21 | 131.3° | 60.0° |
C4 | C5 | H22 | H23 | 119.4° | 120.0° |
C5 | C4 | H24 | H25 | 119.2° | 120.0° |
C5 | C4 | C3 | H26 | 49.5° | 60.0° |
C5 | C4 | C3 | H27 | 70.8° | 60.0° |
C5 | C6 | C7 | H20 | 120.3° | 120.0° |
C5 | C6 | C7 | H21 | 120.3° | 120.0° |
C5 | C6 | C7 | C8 | 147.9° | 180.0° |
C5 | C6 | C7 | H18 | 27.9° | 60.0° |
C5 | C6 | C7 | H19 | 92.1° | 60.0° |
C5 | C6 | H20 | H21 | 119.2° | 120.0° |
C6 | C5 | H22 | H23 | 119.4° | 120.0° |
C6 | C5 | C4 | H24 | 39.4° | 60.0° |
C6 | C5 | C4 | H25 | 80.1° | 60.0° |
C6 | C7 | C8 | O2 | 8.3° | 0.0° |
C6 | C7 | C8 | H18 | 120.0° | 120.0° |
C6 | C7 | C8 | H19 | 120.0° | 120.0° |
C6 | C7 | C8 | C9 | 172.3° | 180.0° |
C6 | C7 | H18 | H19 | 119.8° | 120.1° |
C7 | C6 | H20 | H21 | 119.2° | 120.0° |
C7 | C6 | C5 | H22 | 131.4° | 60.0° |
C7 | C6 | C5 | H23 | 11.7° | 60.0° |
O2 | C8 | C7 | C9 | 179.4° | 180.0° |
O2 | C8 | C9 | C10 | 70.1° | 0.0° |
O2 | C8 | C9 | H16 | 49.8° | 120.0° |
O2 | C8 | C9 | H17 | 169.9° | 120.0° |
O2 | C8 | C7 | H18 | 111.7° | 120.0° |
O2 | C8 | C7 | H19 | 128.3° | 120.0° |
C7 | C8 | C9 | C10 | 110.5° | 180.0° |
C7 | C8 | C9 | H16 | 129.6° | 60.0° |
C7 | C8 | C9 | H17 | 9.5° | 60.0° |
C8 | C7 | H18 | H19 | 119.9° | 119.9° |
C8 | C7 | C6 | H20 | 91.8° | 60.0° |
C8 | C7 | C6 | H21 | 27.6° | 60.0° |
C8 | C9 | C10 | H16 | 119.9° | 120.0° |
C8 | C9 | C10 | H17 | 119.9° | 120.0° |
C8 | C9 | C10 | C11 | 173.8° | 180.0° |
C8 | C9 | C10 | H14 | 65.9° | 60.0° |
C8 | C9 | C10 | H15 | 53.6° | 60.0° |
C8 | C9 | H16 | H17 | 120.2° | 119.9° |
C9 | C8 | C7 | H18 | 67.6° | 60.0° |
C9 | C8 | C7 | H19 | 52.3° | 60.0° |
C9 | C10 | C11 | H14 | 120.3° | 120.0° |
C9 | C10 | C11 | H15 | 120.2° | 120.0° |
C9 | C10 | C11 | C12 | 73.1° | 180.0° |
C9 | C10 | C11 | H12 | 47.2° | 60.0° |
C9 | C10 | C11 | H13 | 166.7° | 60.0° |
C9 | C10 | H14 | H15 | 119.3° | 120.0° |
C10 | C9 | H16 | H17 | 120.2° | 120.0° |
C10 | C11 | C12 | H12 | 120.3° | 120.0° |
C10 | C11 | C12 | H13 | 120.2° | 120.0° |
C10 | C11 | C12 | C13 | 173.3° | 180.0° |
C10 | C11 | C12 | H10 | 66.5° | 60.0° |
C10 | C11 | C12 | H11 | 53.2° | 60.0° |
C10 | C11 | H12 | H13 | 119.2° | 119.9° |
C11 | C10 | H14 | H15 | 119.3° | 120.0° |
C11 | C10 | C9 | H16 | 53.9° | 60.0° |
C11 | C10 | C9 | H17 | 66.2° | 60.0° |
C11 | C12 | C13 | H10 | 120.2° | 120.0° |
C11 | C12 | C13 | H11 | 120.1° | 120.0° |
C11 | C12 | C13 | C14 | 159.8° | 180.0° |
C11 | C12 | C13 | H8 | 80.0° | 60.0° |
C11 | C12 | C13 | H9 | 39.6° | 60.0° |
C11 | C12 | H10 | H11 | 119.6° | 120.0° |
C12 | C11 | H12 | H13 | 119.3° | 120.0° |
C12 | C11 | C10 | H14 | 166.7° | 60.0° |
C12 | C11 | C10 | H15 | 47.2° | 60.0° |
C12 | C13 | C14 | H8 | 120.2° | 120.0° |
C12 | C13 | C14 | H9 | 120.2° | 120.0° |
C12 | C13 | C14 | C15 | 166.9° | 180.0° |
C12 | C13 | C14 | H6 | 46.6° | 60.0° |
C12 | C13 | C14 | H7 | 72.8° | 60.0° |
C12 | C13 | H8 | H9 | 119.3° | 119.9° |
C13 | C12 | H10 | H11 | 119.6° | 120.0° |
C13 | C12 | C11 | H12 | 53.0° | 60.0° |
C13 | C12 | C11 | H13 | 66.5° | 60.0° |
C13 | C14 | C15 | H6 | 120.3° | 120.0° |
C13 | C14 | C15 | H7 | 120.3° | 120.0° |
C13 | C14 | C15 | C16 | 74.1° | 180.0° |
C13 | C14 | C15 | H4 | 46.2° | 60.0° |
C13 | C14 | C15 | H5 | 165.6° | 60.0° |
C13 | C14 | H6 | H7 | 119.0° | 120.0° |
C14 | C13 | H8 | H9 | 119.4° | 120.0° |
C14 | C13 | C12 | H10 | 39.7° | 60.0° |
C14 | C13 | C12 | H11 | 80.1° | 60.0° |
C14 | C15 | C16 | H4 | 120.3° | 120.0° |
C14 | C15 | C16 | H5 | 120.3° | 120.0° |
C14 | C15 | C16 | C17 | 151.4° | 180.0° |
C14 | C15 | C16 | H2 | 31.6° | 60.0° |
C14 | C15 | C16 | H3 | 88.8° | 60.0° |
C14 | C15 | H4 | H5 | 119.1° | 119.9° |
C15 | C14 | H6 | H7 | 119.0° | 120.0° |
C15 | C14 | C13 | H8 | 72.9° | 60.0° |
C15 | C14 | C13 | H9 | 46.7° | 60.0° |
C15 | C16 | C17 | H2 | 119.8° | 120.0° |
C15 | C16 | C17 | H3 | 119.8° | 120.0° |
C15 | C16 | C17 | O | 71.1° | 0.0° |
C15 | C16 | C17 | O1 | 108.5° | 180.0° |
C15 | C16 | H2 | H3 | 120.5° | 120.0° |
C16 | C15 | H4 | H5 | 119.0° | 120.0° |
C16 | C15 | C14 | H6 | 165.6° | 60.0° |
C16 | C15 | C14 | H7 | 46.2° | 60.0° |
C16 | C17 | O | O1 | 179.6° | 180.0° |
C16 | C17 | O1 | H1 | 179.6° | 180.0° |
C17 | C16 | H2 | H3 | 120.5° | 120.0° |
C17 | C16 | C15 | H4 | 88.3° | 60.0° |
C17 | C16 | C15 | H5 | 31.1° | 60.0° |
O | C17 | O1 | H1 | 0.0° | 0.0° |
O | C17 | C16 | H2 | 48.7° | 120.0° |
O | C17 | C16 | H3 | 169.1° | 120.0° |
O1 | C17 | C16 | H2 | 131.7° | 60.0° |
O1 | C17 | C16 | H3 | 11.3° | 60.0° |
H2 | C16 | C15 | H4 | 151.9° | 180.0° |
H2 | C16 | C15 | H5 | 88.7° | 60.0° |
H3 | C16 | C15 | H4 | 31.5° | 60.0° |
H3 | C16 | C15 | H5 | 150.9° | 180.0° |
H4 | C15 | C14 | H6 | 74.1° | 180.0° |
H4 | C15 | C14 | H7 | 166.5° | 60.0° |
H5 | C15 | C14 | H6 | 45.3° | 60.0° |
H5 | C15 | C14 | H7 | 74.1° | 180.0° |
H6 | C14 | C13 | H8 | 166.8° | 180.0° |
H6 | C14 | C13 | H9 | 73.7° | 60.0° |
H7 | C14 | C13 | H8 | 47.4° | 60.0° |
H7 | C14 | C13 | H9 | 167.0° | 180.0° |
H8 | C13 | C12 | H10 | 159.9° | 180.0° |
H8 | C13 | C12 | H11 | 40.2° | 60.0° |
H9 | C13 | C12 | H10 | 80.6° | 60.0° |
H9 | C13 | C12 | H11 | 159.7° | 180.0° |
H10 | C12 | C11 | H12 | 173.2° | 180.0° |
H10 | C12 | C11 | H13 | 53.7° | 60.0° |
H11 | C12 | C11 | H12 | 67.1° | 60.0° |
H11 | C12 | C11 | H13 | 173.4° | 180.0° |
H12 | C11 | C10 | H14 | 73.1° | 180.0° |
H12 | C11 | C10 | H15 | 167.4° | 60.0° |
H13 | C11 | C10 | H14 | 46.4° | 60.0° |
H13 | C11 | C10 | H15 | 73.1° | 180.0° |
H14 | C10 | C9 | H16 | 174.2° | 180.0° |
H14 | C10 | C9 | H17 | 54.0° | 60.0° |
H15 | C10 | C9 | H16 | 66.3° | 60.0° |
H15 | C10 | C9 | H17 | 173.5° | 180.0° |
H18 | C7 | C6 | H20 | 148.1° | 180.0° |
H18 | C7 | C6 | H21 | 92.4° | 60.0° |
H19 | C7 | C6 | H20 | 28.2° | 60.0° |
H19 | C7 | C6 | H21 | 147.7° | 180.0° |
H20 | C6 | C5 | H22 | 108.4° | 180.0° |
H20 | C6 | C5 | H23 | 132.0° | 60.0° |
H21 | C6 | C5 | H22 | 11.1° | 60.0° |
H21 | C6 | C5 | H23 | 108.5° | 180.0° |
H22 | C5 | C4 | H24 | 159.5° | 180.0° |
H22 | C5 | C4 | H25 | 40.1° | 60.0° |
H23 | C5 | C4 | H24 | 80.8° | 60.0° |
H23 | C5 | C4 | H25 | 159.7° | 180.0° |
H24 | C4 | C3 | H26 | 169.7° | 180.0° |
H24 | C4 | C3 | H27 | 49.4° | 60.0° |
H25 | C4 | C3 | H26 | 70.8° | 60.0° |
H25 | C4 | C3 | H27 | 168.9° | 180.0° |
H26 | C3 | C2 | H28 | 25.8° | 180.0° |
H26 | C3 | C2 | H29 | 144.9° | 60.0° |
H27 | C3 | C2 | H28 | 146.1° | 60.0° |
H27 | C3 | C2 | H29 | 94.9° | 180.0° |
H28 | C2 | C1 | H30 | 53.2° | 179.9° |
H28 | C2 | C1 | H31 | 172.5° | 59.9° |
H29 | C2 | C1 | H30 | 65.8° | 59.9° |
H29 | C2 | C1 | H31 | 53.5° | 179.9° |
H30 | C1 | C | H32 | 59.6° | NaN° |
H30 | C1 | C | H33 | 179.6° | 60.0° |
H30 | C1 | C | H34 | 60.4° | 60.0° |
H31 | C1 | C | H32 | 59.7° | 60.0° |
H31 | C1 | C | H33 | 60.3° | NaN° |
H31 | C1 | C | H34 | 179.7° | 60.0° |
H32 | C | H33 | H34 | 120.0° | 120.0° |