Q29
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.51Å | |
C02 | C03 | sing | 1.53Å | 1.49Å | |
C03 | C04 | sing | 1.53Å | 1.51Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
C01 | C06 | sing | 1.53Å | 1.49Å | |
C05 | C06 | sing | 1.53Å | 1.51Å | |
C05 | C07 | sing | 1.51Å | 1.50Å | |
C07 | O08 | doub | 1.21Å | 1.32Å | |
C07 | O09 | sing | 1.34Å | 1.31Å | |
C04 | C10 | sing | 1.53Å | 1.51Å | |
C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.33Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.48Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | CL19 | sing | 1.74Å | 1.76Å | |
C16 | CL20 | sing | 1.74Å | 1.67Å | |
C10 | O21 | sing | 1.43Å | 1.43Å | |
C13 | O21 | sing | 1.36Å | 1.38Å | |
C01 | H22 | sing | 1.09Å | 1.10Å | |
C01 | H23 | sing | 1.09Å | 1.10Å | |
C02 | H24 | sing | 1.09Å | 1.10Å | |
C02 | H25 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H28 | sing | 1.09Å | 1.10Å | |
C06 | H29 | sing | 1.09Å | 1.10Å | |
C10 | H32 | sing | 1.09Å | 1.10Å | |
C10 | H31 | sing | 1.09Å | 1.10Å | |
C17 | H34 | sing | 1.08Å | 1.08Å | |
C18 | H35 | sing | 1.08Å | 1.08Å | |
C03 | H27 | sing | 1.09Å | 1.10Å | |
C03 | H26 | sing | 1.09Å | 1.10Å | |
O09 | H1 | sing | 0.97Å | 0.95Å | |
C14 | H33 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 112.4° | 109.4° |
C02 | C01 | C06 | 110.1° | 109.5° |
C02 | C01 | H22 | 109.3° | 109.5° |
C02 | C01 | H23 | 109.3° | 109.4° |
C01 | C02 | H24 | 108.7° | 109.5° |
C01 | C02 | H25 | 108.7° | 109.5° |
C02 | C03 | C04 | 112.4° | 109.5° |
C03 | C02 | H24 | 108.7° | 109.4° |
C03 | C02 | H25 | 108.7° | 109.5° |
C02 | C03 | H27 | 108.8° | 109.5° |
C02 | C03 | H26 | 108.7° | 109.5° |
C03 | C04 | C05 | 109.3° | 109.5° |
C03 | C04 | C10 | 111.4° | 109.5° |
C03 | C04 | H12 | 107.3° | 109.5° |
C04 | C03 | H27 | 108.7° | 109.4° |
C04 | C03 | H26 | 108.7° | 109.4° |
C04 | C05 | C06 | 109.9° | 109.4° |
C04 | C05 | C07 | 113.3° | 109.4° |
C05 | C04 | C10 | 114.3° | 109.5° |
C05 | C04 | H12 | 106.8° | 109.4° |
C04 | C05 | H11 | 108.7° | 109.5° |
C01 | C06 | C05 | 109.9° | 109.4° |
C06 | C01 | H22 | 109.3° | 109.5° |
C06 | C01 | H23 | 109.3° | 109.5° |
C01 | C06 | H28 | 109.4° | 109.5° |
C01 | C06 | H29 | 109.4° | 109.5° |
C06 | C05 | C07 | 106.0° | 109.5° |
C06 | C05 | H11 | 109.3° | 109.5° |
C05 | C06 | H28 | 109.4° | 109.4° |
C05 | C06 | H29 | 109.4° | 109.4° |
C05 | C07 | O08 | 113.7° | 120.0° |
C05 | C07 | O09 | 113.5° | 120.0° |
C07 | C05 | H11 | 109.4° | 109.5° |
O08 | C07 | O09 | 132.7° | 120.0° |
C07 | O09 | H1 | 109.5° | 117.0° |
C04 | C10 | O21 | 107.9° | 109.5° |
C10 | C04 | H12 | 107.4° | 109.5° |
C04 | C10 | H32 | 109.9° | 109.5° |
C04 | C10 | H31 | 109.9° | 109.5° |
C13 | C14 | C15 | 124.4° | 120.0° |
C14 | C13 | C18 | 119.6° | 120.0° |
C14 | C13 | O21 | 115.1° | 120.1° |
C13 | C14 | H33 | 117.8° | 120.1° |
C14 | C15 | C16 | 117.7° | 120.0° |
C14 | C15 | CL19 | 104.8° | 120.0° |
C15 | C14 | H33 | 117.8° | 120.0° |
C15 | C16 | C17 | 117.8° | 120.1° |
C16 | C15 | CL19 | 137.0° | 120.0° |
C15 | C16 | CL20 | 126.3° | 120.0° |
C16 | C17 | C18 | 119.9° | 120.0° |
C17 | C16 | CL20 | 115.8° | 119.9° |
C16 | C17 | H34 | 120.0° | 120.0° |
C13 | C18 | C17 | 120.4° | 120.0° |
C18 | C13 | O21 | 125.4° | 120.0° |
C13 | C18 | H35 | 119.8° | 120.0° |
C18 | C17 | H34 | 120.1° | 120.0° |
C17 | C18 | H35 | 119.8° | 120.0° |
C10 | O21 | C13 | 121.0° | 117.1° |
O21 | C10 | H32 | 109.9° | 109.5° |
O21 | C10 | H31 | 109.9° | 109.4° |
H22 | C01 | H23 | 109.5° | 109.4° |
H24 | C02 | H25 | 109.5° | 109.5° |
H28 | C06 | H29 | 109.5° | 109.5° |
H32 | C10 | H31 | 109.4° | 109.4° |
H27 | C03 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H24 | 120.4° | 119.9° |
C01 | C02 | C03 | H25 | 120.4° | 120.0° |
C01 | C02 | C03 | C04 | 54.0° | 60.0° |
C02 | C01 | C06 | H22 | 120.1° | 120.1° |
C02 | C01 | C06 | H23 | 120.1° | 120.0° |
C02 | C01 | C06 | C05 | 59.4° | 60.0° |
C02 | C01 | H22 | H23 | 119.7° | 119.9° |
C01 | C02 | H24 | H25 | 118.7° | 120.0° |
C02 | C01 | C06 | H28 | 179.5° | 180.0° |
C02 | C01 | C06 | H29 | 60.6° | 59.9° |
C01 | C02 | C03 | H27 | 174.5° | 180.0° |
C01 | C02 | C03 | H26 | 66.4° | 60.0° |
C02 | C03 | C04 | H27 | 120.4° | 120.0° |
C02 | C03 | C04 | H26 | 120.4° | 120.0° |
C02 | C03 | C04 | C05 | 53.7° | 60.0° |
C03 | C02 | C01 | C06 | 56.1° | 60.0° |
C02 | C03 | C04 | C10 | 73.6° | 60.0° |
C03 | C02 | C01 | H22 | 64.0° | 60.1° |
C03 | C02 | C01 | H23 | 176.2° | 180.0° |
C03 | C02 | H24 | H25 | 118.7° | 120.0° |
C02 | C03 | C04 | H12 | 169.2° | 180.0° |
C02 | C03 | H27 | H26 | 118.7° | 120.1° |
C03 | C04 | C05 | C10 | 125.6° | 120.0° |
C03 | C04 | C05 | H12 | 115.8° | 119.9° |
C03 | C04 | C05 | C06 | 57.0° | 60.0° |
C03 | C04 | C05 | C07 | 175.4° | 180.0° |
C03 | C04 | C10 | H12 | 117.2° | 120.0° |
C03 | C04 | C10 | O21 | 62.0° | 65.0° |
C04 | C03 | C02 | H24 | 66.4° | 60.0° |
C04 | C03 | C02 | H25 | 174.5° | 180.0° |
C03 | C04 | C05 | H11 | 62.6° | 60.0° |
C03 | C04 | C10 | H32 | 178.2° | 175.0° |
C03 | C04 | C10 | H31 | 57.7° | 55.0° |
C04 | C03 | H27 | H26 | 118.6° | 120.0° |
C04 | C05 | C06 | C01 | 60.6° | 60.0° |
C04 | C05 | C06 | C07 | 122.9° | 119.9° |
C04 | C05 | C06 | H11 | 119.3° | 120.1° |
C04 | C05 | C07 | H11 | 121.5° | 120.1° |
C04 | C05 | C07 | O08 | 128.4° | 0.1° |
C04 | C05 | C07 | O09 | 54.2° | 180.0° |
C05 | C04 | C10 | H12 | 118.3° | 120.0° |
C05 | C04 | C10 | O21 | 173.5° | 175.0° |
C04 | C05 | C06 | H28 | 179.3° | 179.9° |
C04 | C05 | C06 | H29 | 59.4° | 60.0° |
C05 | C04 | C10 | H32 | 53.7° | 55.0° |
C05 | C04 | C10 | H31 | 66.8° | 65.0° |
C05 | C04 | C03 | H27 | 174.1° | 179.9° |
C05 | C04 | C03 | H26 | 66.8° | 60.0° |
C01 | C06 | C05 | H28 | 120.1° | 120.0° |
C01 | C06 | C05 | H29 | 120.0° | 120.0° |
C01 | C06 | C05 | C07 | 176.5° | 180.0° |
C06 | C01 | H22 | H23 | 119.7° | 120.0° |
C06 | C01 | C02 | H24 | 64.3° | 59.9° |
C06 | C01 | C02 | H25 | 176.5° | 180.0° |
C01 | C06 | C05 | H11 | 58.7° | 60.0° |
C01 | C06 | H28 | H29 | 119.8° | 120.1° |
C06 | C05 | C07 | H11 | 117.8° | 120.0° |
C06 | C05 | C07 | O08 | 7.7° | 120.0° |
C06 | C05 | C07 | O09 | 174.9° | 60.0° |
C06 | C05 | C04 | C10 | 68.6° | 60.0° |
C05 | C06 | C01 | H22 | 60.7° | 60.1° |
C05 | C06 | C01 | H23 | 179.5° | 180.0° |
C06 | C05 | C04 | H12 | 172.8° | 180.0° |
C05 | C06 | H28 | H29 | 119.8° | 119.9° |
C05 | C07 | O08 | O09 | 176.8° | 180.0° |
C07 | C05 | C04 | C10 | 49.9° | 59.9° |
C07 | C05 | C04 | H12 | 68.7° | 60.1° |
C07 | C05 | C06 | H28 | 56.5° | 60.0° |
C07 | C05 | C06 | H29 | 63.4° | 60.0° |
C05 | C07 | O09 | H1 | 176.8° | 180.0° |
O08 | C07 | C05 | H11 | 110.0° | 120.0° |
O08 | C07 | O09 | H1 | 0.0° | 0.1° |
O09 | C07 | C05 | H11 | 67.4° | 59.9° |
C04 | C10 | O21 | H32 | 119.8° | 120.1° |
C04 | C10 | O21 | H31 | 119.8° | 120.0° |
C04 | C10 | O21 | C13 | 88.9° | 180.0° |
C10 | C04 | C05 | H11 | 171.8° | 180.0° |
C04 | C10 | H32 | H31 | 120.7° | 120.0° |
C10 | C04 | C03 | H27 | 46.8° | 60.0° |
C10 | C04 | C03 | H26 | 166.0° | 180.0° |
C13 | C14 | C15 | H33 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 3.8° | 0.1° |
C14 | C13 | C18 | O21 | 180.0° | 179.8° |
C14 | C13 | C18 | C17 | 4.3° | 0.1° |
C13 | C14 | C15 | CL19 | 169.7° | 180.0° |
C14 | C13 | O21 | C10 | 155.5° | 180.0° |
C14 | C13 | C18 | H35 | 175.7° | 180.0° |
C14 | C15 | C16 | CL19 | 170.8° | 180.0° |
C14 | C15 | C16 | C17 | 0.4° | 0.0° |
C15 | C14 | C13 | C18 | 5.9° | 0.1° |
C14 | C15 | C16 | CL20 | 176.3° | 180.0° |
C15 | C14 | C13 | O21 | 174.1° | 179.7° |
C15 | C16 | C17 | CL20 | 177.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.9° | 0.0° |
C15 | C16 | C17 | H34 | 179.1° | 180.0° |
C16 | C15 | C14 | H33 | 176.2° | 180.0° |
C16 | C17 | C18 | C13 | 1.1° | 0.0° |
C16 | C17 | C18 | H34 | 180.0° | 180.0° |
C17 | C16 | C15 | CL19 | 170.4° | 180.0° |
C16 | C17 | C18 | H35 | 179.0° | 179.9° |
C13 | C18 | C17 | H35 | 180.0° | 179.9° |
C18 | C13 | O21 | C10 | 24.4° | 0.2° |
C13 | C18 | C17 | H34 | 178.9° | 179.9° |
C18 | C13 | C14 | H33 | 174.1° | 180.0° |
C18 | C17 | C16 | CL20 | 177.9° | 180.0° |
C17 | C18 | C13 | O21 | 175.7° | 179.7° |
CL19 | C15 | C16 | CL20 | 12.9° | 0.1° |
CL19 | C15 | C14 | H33 | 10.3° | 0.1° |
CL20 | C16 | C17 | H34 | 2.1° | 0.0° |
O21 | C10 | C04 | H12 | 55.2° | 55.0° |
O21 | C10 | H32 | H31 | 120.7° | 119.9° |
C13 | O21 | C10 | H32 | 30.9° | 60.0° |
C13 | O21 | C10 | H31 | 151.3° | 59.9° |
O21 | C13 | C18 | H35 | 4.3° | 0.1° |
O21 | C13 | C14 | H33 | 5.9° | 0.2° |
H22 | C01 | C02 | H24 | 175.5° | 180.0° |
H22 | C01 | C02 | H25 | 56.4° | 59.9° |
H22 | C01 | C06 | H28 | 59.4° | 59.9° |
H22 | C01 | C06 | H29 | 179.3° | 180.0° |
H23 | C01 | C02 | H24 | 55.8° | 60.1° |
H23 | C01 | C02 | H25 | 63.4° | 60.0° |
H23 | C01 | C06 | H28 | 60.4° | 60.0° |
H23 | C01 | C06 | H29 | 59.5° | 60.1° |
H24 | C02 | C03 | H27 | 54.0° | 60.0° |
H24 | C02 | C03 | H26 | 173.2° | 179.9° |
H25 | C02 | C03 | H27 | 65.1° | 60.0° |
H25 | C02 | C03 | H26 | 54.1° | 60.0° |
H12 | C04 | C05 | H11 | 53.2° | 60.0° |
H12 | C04 | C10 | H32 | 64.6° | 65.0° |
H12 | C04 | C10 | H31 | 175.0° | 175.0° |
H12 | C04 | C03 | H27 | 70.4° | 60.0° |
H12 | C04 | C03 | H26 | 48.7° | 59.9° |
H11 | C05 | C06 | H28 | 61.4° | 60.0° |
H11 | C05 | C06 | H29 | 178.7° | 180.0° |
H34 | C17 | C18 | H35 | 1.1° | 0.1° |