ULG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C14 | sing | 1.54Å | 1.55Å | |
C10 | C11 | sing | 1.54Å | 1.54Å | |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C11 | O1 | sing | 1.43Å | 1.42Å | |
C11 | C12 | sing | 1.51Å | 1.48Å | |
O | C7 | sing | 1.36Å | 1.35Å | |
O | C | sing | 1.36Å | 1.34Å | |
C13 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
C13 | C | sing | 1.39Å | 1.43Å | Aromatic |
C8 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
F1 | C9 | sing | 1.35Å | 1.32Å | |
C12 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | F | sing | 1.35Å | 1.35Å | |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C15 | sing | 1.51Å | 1.47Å | |
F2 | C15 | sing | 1.40Å | 1.29Å | |
F4 | C15 | sing | 1.40Å | 1.33Å | |
C15 | F3 | sing | 1.40Å | 1.26Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C1 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
O1 | H4 | sing | 0.97Å | 0.95Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.08Å | 1.08Å | |
C8 | H10 | sing | 1.08Å | 1.08Å | |
C4 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C10 | C11 | 109.3° | 102.4° |
C10 | C14 | C13 | 100.5° | 105.2° |
C10 | C14 | H5 | 111.6° | 110.3° |
C10 | C14 | H6 | 111.6° | 110.4° |
C14 | C10 | H7 | 109.5° | 110.9° |
C14 | C10 | H8 | 109.5° | 110.8° |
C10 | C11 | O1 | 103.4° | 110.3° |
C10 | C11 | C12 | 106.4° | 105.2° |
C10 | C11 | H3 | 112.5° | 110.4° |
C11 | C10 | H7 | 109.5° | 110.8° |
C11 | C10 | H8 | 109.5° | 110.8° |
C14 | C13 | C12 | 115.0° | 109.8° |
C14 | C13 | C | 127.9° | 130.4° |
C13 | C14 | H5 | 111.7° | 110.3° |
C13 | C14 | H6 | 111.7° | 110.2° |
O1 | C11 | C12 | 105.5° | 110.2° |
O1 | C11 | H3 | 114.6° | 110.3° |
C11 | O1 | H4 | 109.5° | 113.9° |
C11 | C12 | C13 | 107.1° | 109.7° |
C11 | C12 | C3 | 135.5° | 130.4° |
C12 | C11 | H3 | 113.5° | 110.3° |
C7 | O | C | 120.7° | 118.0° |
O | C7 | C8 | 121.0° | 120.0° |
O | C7 | C6 | 117.4° | 120.0° |
O | C | C13 | 112.2° | 119.9° |
O | C | C1 | 124.2° | 119.9° |
C12 | C13 | C | 117.1° | 119.8° |
C13 | C12 | C3 | 117.4° | 119.9° |
C13 | C | C1 | 123.6° | 120.1° |
C7 | C8 | C9 | 117.4° | 119.9° |
C8 | C7 | C6 | 121.3° | 120.0° |
C7 | C8 | H10 | 121.3° | 120.0° |
C8 | C9 | F1 | 119.4° | 120.0° |
C8 | C9 | C4 | 122.3° | 120.1° |
C9 | C8 | H10 | 121.3° | 120.1° |
C7 | C6 | C5 | 120.4° | 120.0° |
C7 | C6 | H9 | 119.8° | 120.0° |
F1 | C9 | C4 | 118.2° | 120.0° |
C12 | C3 | C2 | 122.3° | 120.4° |
C12 | C3 | C15 | 122.9° | 119.8° |
C9 | C4 | C5 | 118.6° | 120.0° |
C9 | C4 | H11 | 120.7° | 120.0° |
C | C1 | C2 | 121.3° | 119.8° |
C | C1 | H2 | 119.4° | 120.1° |
C6 | C5 | C4 | 119.8° | 120.0° |
C6 | C5 | F | 119.7° | 120.0° |
C5 | C6 | H9 | 119.8° | 120.0° |
C4 | C5 | F | 120.5° | 120.0° |
C5 | C4 | H11 | 120.7° | 120.0° |
C1 | C2 | C3 | 118.3° | 120.0° |
C1 | C2 | H1 | 120.8° | 120.0° |
C2 | C1 | H2 | 119.3° | 120.1° |
C2 | C3 | C15 | 114.6° | 119.8° |
C3 | C2 | H1 | 120.9° | 120.0° |
C3 | C15 | F2 | 114.3° | 109.5° |
C3 | C15 | F4 | 104.9° | 109.4° |
C3 | C15 | F3 | 116.0° | 109.5° |
F2 | C15 | F4 | 99.2° | 109.5° |
F2 | C15 | F3 | 120.6° | 109.5° |
F4 | C15 | F3 | 96.7° | 109.5° |
H5 | C14 | H6 | 109.5° | 110.3° |
H7 | C10 | H8 | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C10 | C11 | H7 | 120.0° | 118.3° |
C14 | C10 | C11 | H8 | 120.0° | 118.2° |
C10 | C14 | C13 | H5 | 118.5° | 119.0° |
C10 | C14 | C13 | H6 | 118.5° | 119.0° |
C14 | C10 | C11 | O1 | 97.5° | 145.3° |
C14 | C10 | C11 | C12 | 13.4° | 26.4° |
C10 | C14 | C13 | C12 | 6.0° | 17.2° |
C10 | C14 | C13 | C | 171.6° | 163.4° |
C14 | C10 | C11 | H3 | 138.3° | 92.6° |
C10 | C14 | H5 | H6 | 124.1° | 122.2° |
C14 | C10 | H7 | H8 | 120.1° | 123.5° |
C11 | C10 | C14 | C13 | 11.5° | 26.4° |
C10 | C11 | O1 | C12 | 111.6° | 115.7° |
C10 | C11 | O1 | H3 | 122.8° | 122.2° |
C10 | C11 | C12 | H3 | 124.3° | 119.1° |
C10 | C11 | C12 | C13 | 9.3° | 17.2° |
C10 | C11 | C12 | C3 | 173.7° | 162.8° |
C10 | C11 | O1 | H4 | 180.0° | 64.3° |
C11 | C10 | C14 | H5 | 107.1° | 92.6° |
C11 | C10 | C14 | H6 | 130.0° | 145.3° |
C11 | C10 | H7 | H8 | 120.1° | 123.5° |
C14 | C13 | C12 | C11 | 2.0° | 0.0° |
C14 | C13 | C | O | 0.1° | 0.7° |
C14 | C13 | C12 | C | 177.8° | 179.5° |
C14 | C13 | C12 | C3 | 179.7° | 180.0° |
C14 | C13 | C | C1 | 178.8° | 179.8° |
C13 | C14 | H5 | H6 | 124.2° | 122.0° |
C13 | C14 | C10 | H7 | 108.5° | 91.9° |
C13 | C14 | C10 | H8 | 131.4° | 144.6° |
O1 | C11 | C12 | H3 | 126.3° | 122.0° |
O1 | C11 | C12 | C13 | 100.2° | 136.1° |
O1 | C11 | C12 | C3 | 76.9° | 43.9° |
O1 | C11 | C10 | H7 | 142.5° | 27.0° |
O1 | C11 | C10 | H8 | 22.5° | 96.5° |
C11 | C12 | C13 | C3 | 177.7° | 179.9° |
C11 | C12 | C13 | C | 179.9° | 179.4° |
C11 | C12 | C3 | C2 | 179.9° | 180.0° |
C11 | C12 | C3 | C15 | 5.4° | 0.4° |
C12 | C11 | O1 | H4 | 68.4° | 180.0° |
C12 | C11 | C10 | H7 | 106.6° | 91.9° |
C12 | C11 | C10 | H8 | 133.4° | 144.6° |
C7 | O | C | C13 | 176.0° | 178.6° |
O | C7 | C8 | C6 | 173.8° | 179.8° |
O | C7 | C8 | C9 | 177.3° | 180.0° |
C7 | O | C | C1 | 2.9° | 0.5° |
O | C7 | C6 | C5 | 177.6° | 180.0° |
O | C7 | C6 | H9 | 2.5° | 0.0° |
O | C7 | C8 | H10 | 2.8° | 0.0° |
O | C | C13 | C12 | 177.6° | 180.0° |
O | C | C13 | C1 | 178.9° | 179.1° |
C | O | C7 | C8 | 95.6° | 90.3° |
C | O | C7 | C6 | 90.3° | 90.0° |
O | C | C1 | C2 | 178.1° | 179.7° |
O | C | C1 | H2 | 1.9° | 0.3° |
C12 | C13 | C | C1 | 1.3° | 0.8° |
C13 | C12 | C3 | C2 | 3.2° | 0.1° |
C13 | C12 | C3 | C15 | 177.7° | 179.7° |
C13 | C12 | C11 | H3 | 133.6° | 101.8° |
C12 | C13 | C14 | H5 | 112.6° | 101.8° |
C12 | C13 | C14 | H6 | 124.5° | 136.2° |
C | C13 | C12 | C3 | 2.5° | 0.5° |
C13 | C | C1 | C2 | 0.7° | 0.6° |
C13 | C | C1 | H2 | 179.3° | 179.5° |
C | C13 | C14 | H5 | 69.9° | 77.6° |
C | C13 | C14 | H6 | 53.0° | 44.4° |
C7 | C8 | C9 | H10 | 180.0° | 180.0° |
C7 | C8 | C9 | F1 | 179.8° | 180.0° |
C7 | C8 | C9 | C4 | 1.2° | 0.0° |
C8 | C7 | C6 | C5 | 3.5° | 0.2° |
C8 | C7 | C6 | H9 | 176.5° | 179.8° |
C9 | C8 | C7 | C6 | 3.4° | 0.2° |
C8 | C9 | F1 | C4 | 179.0° | 180.0° |
C8 | C9 | C4 | C5 | 0.9° | 0.3° |
C8 | C9 | C4 | H11 | 179.1° | 180.0° |
C7 | C6 | C5 | H9 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 1.2° | 0.0° |
C7 | C6 | C5 | F | 178.6° | 180.0° |
C6 | C7 | C8 | H10 | 176.6° | 179.8° |
F1 | C9 | C4 | C5 | 178.1° | 179.7° |
F1 | C9 | C8 | H10 | 0.2° | 0.0° |
F1 | C9 | C4 | H11 | 1.9° | 0.0° |
C12 | C3 | C2 | C1 | 2.6° | 0.4° |
C12 | C3 | C2 | C15 | 174.9° | 179.6° |
C12 | C3 | C15 | F2 | 52.6° | 59.7° |
C12 | C3 | C15 | F4 | 54.9° | 179.7° |
C12 | C3 | C15 | F3 | 160.2° | 60.3° |
C12 | C3 | C2 | H1 | 177.4° | 179.7° |
C3 | C12 | C11 | H3 | 49.4° | 78.1° |
C9 | C4 | C5 | C6 | 0.9° | 0.3° |
C9 | C4 | C5 | H11 | 180.0° | 179.7° |
C9 | C4 | C5 | F | 179.2° | 179.7° |
C4 | C9 | C8 | H10 | 178.8° | 180.0° |
C | C1 | C2 | H2 | 180.0° | 180.0° |
C | C1 | C2 | C3 | 1.3° | 0.0° |
C | C1 | C2 | H1 | 178.7° | 179.9° |
C6 | C5 | C4 | F | 179.9° | 180.0° |
C6 | C5 | C4 | H11 | 179.1° | 180.0° |
C4 | C5 | C6 | H9 | 178.8° | 180.0° |
F | C5 | C6 | H9 | 1.3° | 0.0° |
F | C5 | C4 | H11 | 0.8° | 0.0° |
C1 | C2 | C3 | H1 | 180.0° | 179.9° |
C1 | C2 | C3 | C15 | 177.5° | 180.0° |
C2 | C3 | C15 | F2 | 122.4° | 119.9° |
C2 | C3 | C15 | F4 | 130.2° | 0.1° |
C2 | C3 | C15 | F3 | 24.9° | 120.0° |
C3 | C2 | C1 | H2 | 178.7° | 179.9° |
C3 | C15 | F2 | F4 | 111.0° | 120.0° |
C3 | C15 | F2 | F3 | 145.6° | 120.0° |
C3 | C15 | F4 | F3 | 119.1° | 120.0° |
C15 | C3 | C2 | H1 | 2.5° | 0.1° |
F2 | C15 | F4 | F3 | 122.6° | 120.0° |
H1 | C2 | C1 | H2 | 1.3° | 0.0° |
H3 | C11 | O1 | H4 | 57.2° | 58.0° |
H3 | C11 | C10 | H7 | 18.3° | 149.1° |
H3 | C11 | C10 | H8 | 101.7° | 25.6° |
H5 | C14 | C10 | H7 | 132.9° | 149.2° |
H5 | C14 | C10 | H8 | 12.9° | 25.7° |
H6 | C14 | C10 | H7 | 10.1° | 27.0° |
H6 | C14 | C10 | H8 | 110.0° | 96.5° |