FOH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.51Å | 1.52Å | |
C2 | C4 | doub | 1.31Å | 1.35Å | |
C4 | C5 | sing | 1.51Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C8 | C7 | sing | 1.51Å | 1.53Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C7 | C9 | doub | 1.31Å | 1.35Å | |
C15 | O1 | sing | 1.43Å | 1.42Å | |
C15 | C14 | sing | 1.51Å | 1.52Å | |
C14 | C12 | doub | 1.31Å | 1.35Å | |
C9 | C10 | sing | 1.51Å | 1.53Å | |
C12 | C13 | sing | 1.51Å | 1.53Å | |
C12 | C11 | sing | 1.51Å | 1.55Å | |
C10 | C11 | sing | 1.53Å | 1.56Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.08Å | 1.08Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.08Å | 1.08Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C13 | H20 | sing | 1.09Å | 1.10Å | |
C13 | H21 | sing | 1.09Å | 1.10Å | |
C13 | H22 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.08Å | 1.08Å | |
C15 | H24 | sing | 1.09Å | 1.10Å | |
C15 | H25 | sing | 1.09Å | 1.10Å | |
O1 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 116.5° | 120.0° |
C1 | C2 | C4 | 120.0° | 120.0° |
C2 | C1 | H1 | 109.5° | 109.4° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.4° | 109.5° |
C3 | C2 | C4 | 123.5° | 120.0° |
C2 | C3 | H4 | 109.5° | 109.5° |
C2 | C3 | H5 | 109.5° | 109.4° |
C2 | C3 | H6 | 109.5° | 109.5° |
C2 | C4 | C5 | 126.8° | 120.0° |
C2 | C4 | H7 | 116.6° | 120.0° |
C4 | C5 | C6 | 114.8° | 109.5° |
C5 | C4 | H7 | 116.6° | 120.0° |
C4 | C5 | H8 | 108.1° | 109.5° |
C4 | C5 | H9 | 108.2° | 109.5° |
C5 | C6 | C7 | 117.2° | 109.5° |
C6 | C5 | H8 | 108.2° | 109.5° |
C6 | C5 | H9 | 108.1° | 109.5° |
C5 | C6 | H10 | 107.5° | 109.5° |
C5 | C6 | H11 | 107.5° | 109.5° |
C8 | C7 | C6 | 119.8° | 120.0° |
C8 | C7 | C9 | 119.1° | 120.0° |
C7 | C8 | H12 | 109.5° | 109.4° |
C7 | C8 | H13 | 109.5° | 109.5° |
C7 | C8 | H14 | 109.5° | 109.4° |
C6 | C7 | C9 | 121.1° | 120.0° |
C7 | C6 | H10 | 107.5° | 109.4° |
C7 | C6 | H11 | 107.5° | 109.4° |
C7 | C9 | C10 | 126.1° | 120.0° |
C7 | C9 | H15 | 116.9° | 120.0° |
O1 | C15 | C14 | 107.2° | 109.5° |
O1 | C15 | H24 | 110.0° | 109.5° |
O1 | C15 | H25 | 110.1° | 109.5° |
C15 | O1 | H26 | 109.5° | 113.9° |
C15 | C14 | C12 | 127.4° | 120.1° |
C15 | C14 | H23 | 116.3° | 120.0° |
C14 | C15 | H24 | 110.0° | 109.5° |
C14 | C15 | H25 | 110.0° | 109.4° |
C14 | C12 | C13 | 117.8° | 120.0° |
C14 | C12 | C11 | 122.7° | 120.0° |
C12 | C14 | H23 | 116.3° | 120.0° |
C9 | C10 | C11 | 115.9° | 109.5° |
C10 | C9 | H15 | 117.0° | 120.0° |
C9 | C10 | H16 | 107.8° | 109.5° |
C9 | C10 | H17 | 107.9° | 109.4° |
C13 | C12 | C11 | 119.5° | 120.0° |
C12 | C13 | H20 | 109.5° | 109.5° |
C12 | C13 | H21 | 109.4° | 109.5° |
C12 | C13 | H22 | 109.5° | 109.4° |
C12 | C11 | C10 | 115.3° | 109.5° |
C12 | C11 | H18 | 108.0° | 109.5° |
C12 | C11 | H19 | 108.0° | 109.5° |
C11 | C10 | H16 | 107.8° | 109.5° |
C11 | C10 | H17 | 107.8° | 109.5° |
C10 | C11 | H18 | 108.0° | 109.5° |
C10 | C11 | H19 | 108.0° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C3 | H5 | 109.4° | 109.5° |
H4 | C3 | H6 | 109.5° | 109.5° |
H5 | C3 | H6 | 109.5° | 109.5° |
H8 | C5 | H9 | 109.4° | 109.5° |
H10 | C6 | H11 | 109.5° | 109.5° |
H12 | C8 | H13 | 109.5° | 109.5° |
H12 | C8 | H14 | 109.5° | 109.5° |
H13 | C8 | H14 | 109.4° | 109.5° |
H16 | C10 | H17 | 109.5° | 109.4° |
H18 | C11 | H19 | 109.5° | 109.4° |
H20 | C13 | H21 | 109.5° | 109.5° |
H20 | C13 | H22 | 109.5° | 109.4° |
H21 | C13 | H22 | 109.5° | 109.5° |
H24 | C15 | H25 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | C4 | 179.7° | 179.9° |
C1 | C2 | C4 | C5 | 179.7° | 0.1° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | C3 | H4 | 180.0° | 90.1° |
C1 | C2 | C3 | H5 | 60.0° | 150.0° |
C1 | C2 | C3 | H6 | 60.0° | 30.0° |
C1 | C2 | C4 | H7 | 0.3° | 180.0° |
C3 | C2 | C4 | C5 | 0.0° | 180.0° |
C3 | C2 | C1 | H1 | 180.0° | 0.0° |
C3 | C2 | C1 | H2 | 60.0° | 120.0° |
C3 | C2 | C1 | H3 | 60.0° | 120.0° |
C2 | C3 | H4 | H5 | 120.0° | 119.9° |
C2 | C3 | H4 | H6 | 120.0° | 120.1° |
C2 | C3 | H5 | H6 | 120.0° | 120.0° |
C3 | C2 | C4 | H7 | 180.0° | 0.0° |
C2 | C4 | C5 | H7 | 180.0° | 180.0° |
C2 | C4 | C5 | C6 | 97.1° | 125.0° |
C4 | C2 | C1 | H1 | 0.2° | 180.0° |
C4 | C2 | C1 | H2 | 120.3° | 60.0° |
C4 | C2 | C1 | H3 | 119.7° | 60.1° |
C4 | C2 | C3 | H4 | 0.2° | 90.0° |
C4 | C2 | C3 | H5 | 119.7° | 30.0° |
C4 | C2 | C3 | H6 | 120.3° | 149.9° |
C2 | C4 | C5 | H8 | 142.1° | 114.9° |
C2 | C4 | C5 | H9 | 23.7° | 5.0° |
C4 | C5 | C6 | H8 | 120.8° | 120.0° |
C4 | C5 | C6 | H9 | 120.8° | 120.0° |
C4 | C5 | C6 | C7 | 164.6° | 180.0° |
C4 | C5 | H8 | H9 | 117.6° | 120.0° |
C4 | C5 | C6 | H10 | 74.3° | 60.0° |
C4 | C5 | C6 | H11 | 43.5° | 60.0° |
C5 | C6 | C7 | C8 | 15.0° | 86.8° |
C5 | C6 | C7 | H10 | 121.1° | 120.0° |
C5 | C6 | C7 | H11 | 121.1° | 120.0° |
C5 | C6 | C7 | C9 | 165.2° | 93.1° |
C6 | C5 | C4 | H7 | 82.9° | 55.0° |
C6 | C5 | H8 | H9 | 117.6° | 120.0° |
C5 | C6 | H10 | H11 | 116.5° | 120.1° |
C8 | C7 | C6 | C9 | 179.8° | 179.9° |
C8 | C7 | C9 | C10 | 179.8° | 173.7° |
C8 | C7 | C6 | H10 | 106.0° | 33.2° |
C8 | C7 | C6 | H11 | 136.2° | 153.2° |
C7 | C8 | H12 | H13 | 120.0° | 120.0° |
C7 | C8 | H12 | H14 | 120.0° | 119.9° |
C7 | C8 | H13 | H14 | 120.0° | 120.0° |
C8 | C7 | C9 | H15 | 0.2° | 6.3° |
C6 | C7 | C9 | C10 | 0.1° | 6.2° |
C7 | C6 | C5 | H8 | 43.8° | 60.0° |
C7 | C6 | C5 | H9 | 74.6° | 60.0° |
C7 | C6 | H10 | H11 | 116.5° | 119.9° |
C6 | C7 | C8 | H12 | 180.0° | 90.0° |
C6 | C7 | C8 | H13 | 60.0° | 150.0° |
C6 | C7 | C8 | H14 | 60.0° | 29.9° |
C6 | C7 | C9 | H15 | 179.9° | 173.8° |
C7 | C9 | C10 | H15 | 180.0° | 179.9° |
C7 | C9 | C10 | C11 | 91.2° | 126.0° |
C9 | C7 | C6 | H10 | 73.7° | 146.9° |
C9 | C7 | C6 | H11 | 44.1° | 26.9° |
C9 | C7 | C8 | H12 | 0.2° | 90.1° |
C9 | C7 | C8 | H13 | 120.2° | 29.9° |
C9 | C7 | C8 | H14 | 119.8° | 150.0° |
C7 | C9 | C10 | H16 | 147.9° | 114.0° |
C7 | C9 | C10 | H17 | 29.8° | 5.9° |
O1 | C15 | C14 | H24 | 119.7° | 120.0° |
O1 | C15 | C14 | H25 | 119.7° | 120.0° |
O1 | C15 | C14 | C12 | 97.1° | 133.7° |
O1 | C15 | C14 | H23 | 83.0° | 46.4° |
O1 | C15 | H24 | H25 | 121.1° | 120.0° |
C15 | C14 | C12 | H23 | 180.0° | 180.0° |
C15 | C14 | C12 | C13 | 180.0° | 174.0° |
C15 | C14 | C12 | C11 | 0.1° | 6.0° |
C14 | C15 | H24 | H25 | 121.0° | 120.0° |
C14 | C15 | O1 | H26 | 180.0° | 179.9° |
C14 | C12 | C13 | C11 | 179.9° | 180.0° |
C14 | C12 | C11 | C10 | 110.3° | 93.6° |
C14 | C12 | C11 | H18 | 128.8° | 146.4° |
C14 | C12 | C11 | H19 | 10.5° | 26.5° |
C14 | C12 | C13 | H20 | 180.0° | 90.0° |
C14 | C12 | C13 | H21 | 60.0° | 30.1° |
C14 | C12 | C13 | H22 | 60.0° | 150.1° |
C12 | C14 | C15 | H24 | 22.6° | 106.3° |
C12 | C14 | C15 | H25 | 143.3° | 13.6° |
C9 | C10 | C11 | C12 | 91.8° | 180.0° |
C9 | C10 | C11 | H16 | 120.9° | 120.0° |
C9 | C10 | C11 | H17 | 121.0° | 120.0° |
C9 | C10 | H16 | H17 | 117.1° | 119.9° |
C9 | C10 | C11 | H18 | 147.4° | 59.9° |
C9 | C10 | C11 | H19 | 29.1° | 60.0° |
C13 | C12 | C11 | C10 | 69.6° | 86.5° |
C13 | C12 | C11 | H18 | 51.2° | 33.6° |
C13 | C12 | C11 | H19 | 169.5° | 153.5° |
C12 | C13 | H20 | H21 | 120.0° | 120.1° |
C12 | C13 | H20 | H22 | 120.0° | 119.9° |
C12 | C13 | H21 | H22 | 120.0° | 119.9° |
C13 | C12 | C14 | H23 | 0.0° | 6.0° |
C12 | C11 | C10 | H18 | 120.8° | 120.0° |
C12 | C11 | C10 | H19 | 120.9° | 120.0° |
C12 | C11 | C10 | H16 | 147.3° | 60.0° |
C12 | C11 | C10 | H17 | 29.2° | 60.0° |
C12 | C11 | H18 | H19 | 117.3° | 120.0° |
C11 | C12 | C13 | H20 | 0.1° | 89.9° |
C11 | C12 | C13 | H21 | 119.9° | 150.0° |
C11 | C12 | C13 | H22 | 120.1° | 30.0° |
C11 | C12 | C14 | H23 | 179.9° | 173.9° |
C11 | C10 | C9 | H15 | 88.8° | 54.1° |
C11 | C10 | H16 | H17 | 117.0° | 120.0° |
C10 | C11 | H18 | H19 | 117.3° | 120.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | C3 | H5 | H6 | 120.0° | 120.1° |
H7 | C4 | C5 | H8 | 37.9° | 65.0° |
H7 | C4 | C5 | H9 | 156.3° | 175.0° |
H8 | C5 | C6 | H10 | 164.9° | 180.0° |
H8 | C5 | C6 | H11 | 77.3° | 60.0° |
H9 | C5 | C6 | H10 | 46.5° | 60.0° |
H9 | C5 | C6 | H11 | 164.3° | 180.0° |
H12 | C8 | H13 | H14 | 120.0° | 120.1° |
H15 | C9 | C10 | H16 | 32.1° | 65.9° |
H15 | C9 | C10 | H17 | 150.2° | 174.1° |
H16 | C10 | C11 | H18 | 26.4° | 179.9° |
H16 | C10 | C11 | H19 | 91.9° | 60.0° |
H17 | C10 | C11 | H18 | 91.7° | 60.0° |
H17 | C10 | C11 | H19 | 150.0° | 180.0° |
H20 | C13 | H21 | H22 | 120.0° | 120.0° |
H23 | C14 | C15 | H24 | 157.4° | 73.6° |
H23 | C14 | C15 | H25 | 36.7° | 166.4° |
H24 | C15 | O1 | H26 | 60.3° | 60.1° |
H25 | C15 | O1 | H26 | 60.4° | 60.0° |