Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C17 | sing | 1.53Å | 1.51Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C16 | C15 | sing | 1.53Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C14 | C13 | sing | 1.53Å | 1.52Å | |
C13 | O3 | sing | 1.43Å | 1.43Å | |
C13 | C12 | sing | 1.51Å | 1.51Å | |
C12 | C11 | doub | 1.33Å | 1.33Å | |
C11 | C10 | sing | 1.47Å | 1.46Å | |
C10 | C9 | doub | 1.33Å | 1.33Å | |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C8 | C7 | sing | 1.53Å | 1.52Å | |
C7 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C3 | C2 | sing | 1.53Å | 1.52Å | |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C1 | O1 | sing | 1.34Å | 1.25Å | |
C1 | O2 | doub | 1.21Å | 1.25Å | |
C18 | H118 | sing | 1.09Å | 1.10Å | |
C18 | H218 | sing | 1.09Å | 1.10Å | |
C18 | H318 | sing | 1.09Å | 1.10Å | |
C17 | H117 | sing | 1.09Å | 1.10Å | |
C17 | H217 | sing | 1.09Å | 1.10Å | |
C16 | H116 | sing | 1.09Å | 1.10Å | |
C16 | H216 | sing | 1.09Å | 1.10Å | |
C15 | H115 | sing | 1.09Å | 1.10Å | |
C15 | H215 | sing | 1.09Å | 1.10Å | |
C14 | H114 | sing | 1.09Å | 1.10Å | |
C14 | H214 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
O3 | H3 | sing | 0.97Å | 0.95Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C8 | H18C | sing | 1.09Å | 1.10Å | |
C8 | H28C | sing | 1.09Å | 1.10Å | |
C7 | H17C | sing | 1.09Å | 1.10Å | |
C7 | H27C | sing | 1.09Å | 1.10Å | |
C6 | H16C | sing | 1.09Å | 1.10Å | |
C6 | H26C | sing | 1.09Å | 1.10Å | |
C5 | H15C | sing | 1.09Å | 1.10Å | |
C5 | H25C | sing | 1.09Å | 1.10Å | |
C4 | H14C | sing | 1.09Å | 1.10Å | |
C4 | H24C | sing | 1.09Å | 1.10Å | |
C3 | H13C | sing | 1.09Å | 1.10Å | |
C3 | H23C | sing | 1.09Å | 1.10Å | |
C2 | H12C | sing | 1.09Å | 1.10Å | |
C2 | H22C | sing | 1.09Å | 1.10Å | |
O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | C16 | 111.0° | 109.5° |
C17 | C18 | H118 | 109.5° | 109.4° |
C17 | C18 | H218 | 109.5° | 109.5° |
C17 | C18 | H318 | 109.5° | 109.5° |
C18 | C17 | H117 | 108.9° | 109.4° |
C18 | C17 | H217 | 108.6° | 109.5° |
C17 | C16 | C15 | 111.0° | 109.5° |
C16 | C17 | H117 | 109.0° | 109.4° |
C16 | C17 | H217 | 108.6° | 109.5° |
C17 | C16 | H116 | 108.9° | 109.4° |
C17 | C16 | H216 | 108.6° | 109.5° |
C16 | C15 | C14 | 111.0° | 109.5° |
C15 | C16 | H116 | 109.0° | 109.5° |
C15 | C16 | H216 | 108.6° | 109.4° |
C16 | C15 | H115 | 109.0° | 109.4° |
C16 | C15 | H215 | 108.6° | 109.5° |
C15 | C14 | C13 | 111.0° | 109.5° |
C14 | C15 | H115 | 108.9° | 109.4° |
C14 | C15 | H215 | 108.6° | 109.5° |
C15 | C14 | H114 | 108.9° | 109.5° |
C15 | C14 | H214 | 108.6° | 109.4° |
C14 | C13 | O3 | 109.5° | 109.5° |
C14 | C13 | C12 | 109.5° | 109.5° |
C13 | C14 | H114 | 109.0° | 109.5° |
C13 | C14 | H214 | 108.6° | 109.5° |
C14 | C13 | H13 | 109.4° | 109.5° |
O3 | C13 | C12 | 109.4° | 109.4° |
O3 | C13 | H13 | 109.5° | 109.5° |
C13 | O3 | H3 | 109.5° | 114.0° |
C13 | C12 | C11 | 120.0° | 120.0° |
C12 | C13 | H13 | 109.5° | 109.5° |
C13 | C12 | H12 | 120.0° | 120.0° |
C12 | C11 | C10 | 120.0° | 120.0° |
C11 | C12 | H12 | 120.0° | 120.0° |
C12 | C11 | H11 | 120.0° | 120.0° |
C11 | C10 | C9 | 120.0° | 120.0° |
C10 | C11 | H11 | 120.0° | 120.0° |
C11 | C10 | H10 | 120.0° | 120.0° |
C10 | C9 | C8 | 120.0° | 120.0° |
C9 | C10 | H10 | 120.0° | 120.0° |
C10 | C9 | H9 | 120.0° | 120.0° |
C9 | C8 | C7 | 109.5° | 109.5° |
C8 | C9 | H9 | 120.0° | 120.0° |
C9 | C8 | H18C | 109.4° | 109.5° |
C9 | C8 | H28C | 109.4° | 109.5° |
C8 | C7 | C6 | 111.0° | 109.5° |
C7 | C8 | H18C | 109.5° | 109.5° |
C7 | C8 | H28C | 109.5° | 109.4° |
C8 | C7 | H17C | 109.0° | 109.5° |
C8 | C7 | H27C | 108.6° | 109.4° |
C7 | C6 | C5 | 111.0° | 109.5° |
C6 | C7 | H17C | 108.9° | 109.5° |
C6 | C7 | H27C | 108.6° | 109.5° |
C7 | C6 | H16C | 109.0° | 109.5° |
C7 | C6 | H26C | 108.6° | 109.5° |
C6 | C5 | C4 | 111.0° | 109.5° |
C5 | C6 | H16C | 108.9° | 109.5° |
C5 | C6 | H26C | 108.6° | 109.5° |
C6 | C5 | H15C | 109.0° | 109.5° |
C6 | C5 | H25C | 108.6° | 109.5° |
C5 | C4 | C3 | 111.0° | 109.5° |
C4 | C5 | H15C | 108.9° | 109.4° |
C4 | C5 | H25C | 108.6° | 109.4° |
C5 | C4 | H14C | 109.0° | 109.5° |
C5 | C4 | H24C | 108.6° | 109.4° |
C4 | C3 | C2 | 111.0° | 109.5° |
C3 | C4 | H14C | 109.0° | 109.5° |
C3 | C4 | H24C | 108.6° | 109.5° |
C4 | C3 | H13C | 109.0° | 109.5° |
C4 | C3 | H23C | 108.6° | 109.5° |
C3 | C2 | C1 | 109.4° | 109.5° |
C2 | C3 | H13C | 109.0° | 109.5° |
C2 | C3 | H23C | 108.7° | 109.4° |
C3 | C2 | H12C | 109.5° | 109.5° |
C3 | C2 | H22C | 109.5° | 109.5° |
C2 | C1 | O1 | 118.5° | 120.0° |
C2 | C1 | O2 | 118.5° | 120.0° |
C1 | C2 | H12C | 109.5° | 109.5° |
C1 | C2 | H22C | 109.5° | 109.5° |
O1 | C1 | O2 | 123.0° | 120.0° |
C1 | O1 | H1 | 109.5° | 117.0° |
H118 | C18 | H218 | 109.5° | 109.4° |
H118 | C18 | H318 | 109.4° | 109.5° |
H218 | C18 | H318 | 109.5° | 109.5° |
H117 | C17 | H217 | 110.7° | 109.5° |
H116 | C16 | H216 | 110.7° | 109.4° |
H115 | C15 | H215 | 110.7° | 109.5° |
H114 | C14 | H214 | 110.7° | 109.5° |
H18C | C8 | H28C | 109.5° | 109.5° |
H17C | C7 | H27C | 110.7° | 109.5° |
H16C | C6 | H26C | 110.7° | 109.4° |
H15C | C5 | H25C | 110.7° | 109.4° |
H14C | C4 | H24C | 110.7° | 109.4° |
H13C | C3 | H23C | 110.6° | 109.5° |
H12C | C2 | H22C | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | C16 | H117 | 120.0° | 120.0° |
C18 | C17 | C16 | H217 | 119.4° | 120.1° |
C18 | C17 | C16 | C15 | 148.1° | 180.0° |
C17 | C18 | H118 | H218 | 120.0° | 120.0° |
C17 | C18 | H118 | H318 | 120.0° | 120.1° |
C17 | C18 | H218 | H318 | 120.0° | 120.1° |
C18 | C17 | H117 | H217 | 119.4° | 120.0° |
C18 | C17 | C16 | H116 | 28.1° | 60.0° |
C18 | C17 | C16 | H216 | 92.5° | 60.0° |
C17 | C16 | C15 | H116 | 120.0° | 120.0° |
C17 | C16 | C15 | H216 | 119.4° | 120.1° |
C17 | C16 | C15 | C14 | 168.4° | 180.0° |
C16 | C17 | C18 | H118 | 17.0° | 59.9° |
C16 | C17 | C18 | H218 | 137.1° | 60.0° |
C16 | C17 | C18 | H318 | 103.0° | 180.0° |
C16 | C17 | H117 | H217 | 119.4° | 120.0° |
C17 | C16 | H116 | H216 | 119.4° | 120.0° |
C17 | C16 | C15 | H115 | 48.4° | 60.0° |
C17 | C16 | C15 | H215 | 72.2° | 59.9° |
C16 | C15 | C14 | H115 | 120.0° | 120.0° |
C16 | C15 | C14 | H215 | 119.4° | 120.1° |
C16 | C15 | C14 | C13 | 171.5° | 180.0° |
C15 | C16 | C17 | H117 | 91.9° | 60.0° |
C15 | C16 | C17 | H217 | 28.7° | 59.9° |
C15 | C16 | H116 | H216 | 119.4° | 120.0° |
C16 | C15 | H115 | H215 | 119.4° | 120.0° |
C16 | C15 | C14 | H114 | 51.5° | 60.0° |
C16 | C15 | C14 | H214 | 69.2° | 60.0° |
C15 | C14 | C13 | H114 | 120.0° | 120.0° |
C15 | C14 | C13 | H214 | 119.4° | 120.0° |
C15 | C14 | C13 | O3 | 164.5° | 65.0° |
C15 | C14 | C13 | C12 | 75.5° | 175.0° |
C14 | C15 | C16 | H116 | 71.6° | 60.0° |
C14 | C15 | C16 | H216 | 49.0° | 60.0° |
C14 | C15 | H115 | H215 | 119.4° | 120.0° |
C15 | C14 | H114 | H214 | 119.4° | 120.0° |
C15 | C14 | C13 | H13 | 44.5° | 55.0° |
C14 | C13 | O3 | C12 | 120.0° | 120.0° |
C14 | C13 | O3 | H13 | 120.0° | 120.0° |
C14 | C13 | C12 | H13 | 120.0° | 120.0° |
C14 | C13 | C12 | C11 | 132.0° | 125.0° |
C13 | C14 | C15 | H115 | 68.5° | 60.0° |
C13 | C14 | C15 | H215 | 52.1° | 60.0° |
C13 | C14 | H114 | H214 | 119.4° | 120.0° |
C14 | C13 | O3 | H3 | 101.6° | 60.0° |
C14 | C13 | C12 | H12 | 48.1° | 55.0° |
O3 | C13 | C12 | H13 | 120.0° | 120.0° |
O3 | C13 | C12 | C11 | 108.0° | 5.0° |
O3 | C13 | C14 | H114 | 75.5° | 175.0° |
O3 | C13 | C14 | H214 | 45.1° | 55.0° |
O3 | C13 | C12 | H12 | 72.0° | 175.0° |
C13 | C12 | C11 | H12 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 180.0° | 180.0° |
C12 | C13 | C14 | H114 | 44.5° | 55.0° |
C12 | C13 | C14 | H214 | 165.1° | 65.0° |
C12 | C13 | O3 | H3 | 138.4° | 60.0° |
C13 | C12 | C11 | H11 | 0.0° | 0.0° |
C12 | C11 | C10 | H11 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 156.5° | 175.3° |
C11 | C12 | C13 | H13 | 12.0° | 115.0° |
C12 | C11 | C10 | H10 | 23.5° | 4.7° |
C11 | C10 | C9 | H10 | 180.0° | 180.0° |
C11 | C10 | C9 | C8 | 0.0° | 6.1° |
C10 | C11 | C12 | H12 | 0.0° | 0.0° |
C11 | C10 | C9 | H9 | 180.0° | 173.8° |
C10 | C9 | C8 | H9 | 180.0° | 179.9° |
C10 | C9 | C8 | C7 | 127.4° | 126.1° |
C9 | C10 | C11 | H11 | 23.5° | 4.7° |
C10 | C9 | C8 | H18C | 7.4° | 113.9° |
C10 | C9 | C8 | H28C | 112.6° | 6.1° |
C9 | C8 | C7 | H18C | 120.0° | 120.0° |
C9 | C8 | C7 | H28C | 120.0° | 120.0° |
C9 | C8 | C7 | C6 | 153.2° | 180.0° |
C8 | C9 | C10 | H10 | 180.0° | 173.9° |
C9 | C8 | H18C | H28C | 119.9° | 120.0° |
C9 | C8 | C7 | H17C | 86.8° | 60.0° |
C9 | C8 | C7 | H27C | 33.8° | 60.0° |
C8 | C7 | C6 | H17C | 120.0° | 120.0° |
C8 | C7 | C6 | H27C | 119.4° | 120.0° |
C8 | C7 | C6 | C5 | 82.0° | 180.0° |
C7 | C8 | C9 | H9 | 52.6° | 54.0° |
C7 | C8 | H18C | H28C | 120.0° | 120.0° |
C8 | C7 | H17C | H27C | 119.4° | 120.0° |
C8 | C7 | C6 | H16C | 37.9° | 60.0° |
C8 | C7 | C6 | H26C | 158.6° | 60.0° |
C7 | C6 | C5 | H16C | 120.0° | 120.0° |
C7 | C6 | C5 | H26C | 119.4° | 120.0° |
C7 | C6 | C5 | C4 | 169.6° | 180.0° |
C6 | C7 | C8 | H18C | 33.2° | 60.0° |
C6 | C7 | C8 | H28C | 86.8° | 60.0° |
C6 | C7 | H17C | H27C | 119.4° | 120.0° |
C7 | C6 | H16C | H26C | 119.4° | 120.0° |
C7 | C6 | C5 | H15C | 49.6° | 60.0° |
C7 | C6 | C5 | H25C | 71.0° | 60.0° |
C6 | C5 | C4 | H15C | 120.0° | 120.1° |
C6 | C5 | C4 | H25C | 119.4° | 120.1° |
C6 | C5 | C4 | C3 | 172.2° | 180.0° |
C5 | C6 | C7 | H17C | 158.0° | 60.0° |
C5 | C6 | C7 | H27C | 37.3° | 60.0° |
C5 | C6 | H16C | H26C | 119.3° | 120.0° |
C6 | C5 | H15C | H25C | 119.4° | 120.0° |
C6 | C5 | C4 | H14C | 52.2° | 60.0° |
C6 | C5 | C4 | H24C | 68.4° | 60.0° |
C5 | C4 | C3 | H14C | 120.0° | 120.1° |
C5 | C4 | C3 | H24C | 119.4° | 119.9° |
C5 | C4 | C3 | C2 | 41.1° | 180.0° |
C4 | C5 | C6 | H16C | 70.4° | 60.0° |
C4 | C5 | C6 | H26C | 50.3° | 60.0° |
C4 | C5 | H15C | H25C | 119.3° | 119.9° |
C5 | C4 | H14C | H24C | 119.4° | 119.9° |
C5 | C4 | C3 | H13C | 161.1° | 60.0° |
C5 | C4 | C3 | H23C | 78.3° | 60.1° |
C4 | C3 | C2 | H13C | 120.0° | 120.0° |
C4 | C3 | C2 | H23C | 119.4° | 120.0° |
C4 | C3 | C2 | C1 | 175.0° | 180.0° |
C3 | C4 | C5 | H15C | 67.8° | 59.9° |
C3 | C4 | C5 | H25C | 52.8° | 60.0° |
C3 | C4 | H14C | H24C | 119.4° | 120.0° |
C4 | C3 | H13C | H23C | 119.4° | 120.0° |
C4 | C3 | C2 | H12C | 55.0° | 59.9° |
C4 | C3 | C2 | H22C | 65.0° | 60.0° |
C3 | C2 | C1 | H12C | 120.0° | 120.1° |
C3 | C2 | C1 | H22C | 120.0° | 120.0° |
C3 | C2 | C1 | O1 | 157.6° | 180.0° |
C3 | C2 | C1 | O2 | 22.4° | 0.0° |
C2 | C3 | C4 | H14C | 78.9° | 59.9° |
C2 | C3 | C4 | H24C | 160.5° | 60.0° |
C2 | C3 | H13C | H23C | 119.4° | 120.0° |
C3 | C2 | H12C | H22C | 120.0° | 120.0° |
C2 | C1 | O1 | O2 | 180.0° | 180.0° |
C1 | C2 | C3 | H13C | 65.0° | 60.0° |
C1 | C2 | C3 | H23C | 55.6° | 60.0° |
C1 | C2 | H12C | H22C | 120.0° | 119.9° |
C2 | C1 | O1 | H1 | 180.0° | 180.0° |
O1 | C1 | C2 | H12C | 37.6° | 59.9° |
O1 | C1 | C2 | H22C | 82.3° | 60.0° |
O2 | C1 | C2 | H12C | 142.4° | 120.0° |
O2 | C1 | C2 | H22C | 97.6° | 120.1° |
O2 | C1 | O1 | H1 | 0.0° | 0.1° |
H118 | C18 | H218 | H318 | 119.9° | 120.0° |
H118 | C18 | C17 | H117 | 137.0° | 60.0° |
H118 | C18 | C17 | H217 | 102.3° | 180.0° |
H218 | C18 | C17 | H117 | 102.9° | 180.0° |
H218 | C18 | C17 | H217 | 17.7° | 60.1° |
H318 | C18 | C17 | H117 | 17.0° | 60.0° |
H318 | C18 | C17 | H217 | 137.7° | 60.0° |
H117 | C17 | C16 | H116 | 148.1° | 180.0° |
H117 | C17 | C16 | H216 | 27.4° | 60.0° |
H217 | C17 | C16 | H116 | 91.3° | 60.1° |
H217 | C17 | C16 | H216 | 148.1° | 180.0° |
H116 | C16 | C15 | H115 | 168.4° | 180.0° |
H116 | C16 | C15 | H215 | 47.7° | 60.1° |
H216 | C16 | C15 | H115 | 70.9° | 60.0° |
H216 | C16 | C15 | H215 | 168.4° | 180.0° |
H115 | C15 | C14 | H114 | 171.5° | 180.0° |
H115 | C15 | C14 | H214 | 50.8° | 60.0° |
H215 | C15 | C14 | H114 | 67.9° | 60.1° |
H215 | C15 | C14 | H214 | 171.5° | 179.9° |
H114 | C14 | C13 | H13 | 164.4° | 65.0° |
H214 | C14 | C13 | H13 | 74.9° | 174.9° |
H13 | C13 | O3 | H3 | 18.4° | 179.9° |
H13 | C13 | C12 | H12 | 168.0° | 65.0° |
H12 | C12 | C11 | H11 | 180.0° | 180.0° |
H11 | C11 | C10 | H10 | 156.5° | 175.3° |
H10 | C10 | C9 | H9 | 0.0° | 6.2° |
H9 | C9 | C8 | H18C | 172.6° | 66.0° |
H9 | C9 | C8 | H28C | 67.4° | 174.0° |
H18C | C8 | C7 | H17C | 153.2° | 180.0° |
H18C | C8 | C7 | H27C | 86.2° | 60.0° |
H28C | C8 | C7 | H17C | 33.1° | 60.0° |
H28C | C8 | C7 | H27C | 153.8° | NaN° |
H17C | C7 | C6 | H16C | 82.0° | 180.0° |
H17C | C7 | C6 | H26C | 38.6° | 60.1° |
H27C | C7 | C6 | H16C | 157.3° | 60.0° |
H27C | C7 | C6 | H26C | 82.0° | 179.9° |
H16C | C6 | C5 | H15C | 169.6° | 180.0° |
H16C | C6 | C5 | H25C | 49.0° | 60.0° |
H26C | C6 | C5 | H15C | 69.7° | 60.0° |
H26C | C6 | C5 | H25C | 169.6° | 180.0° |
H15C | C5 | C4 | H14C | 172.2° | 180.0° |
H15C | C5 | C4 | H24C | 51.6° | 60.1° |
H25C | C5 | C4 | H14C | 67.2° | 60.1° |
H25C | C5 | C4 | H24C | 172.2° | 180.0° |
H14C | C4 | C3 | H13C | 41.1° | 179.9° |
H14C | C4 | C3 | H23C | 161.7° | 60.0° |
H24C | C4 | C3 | H13C | 79.6° | 60.0° |
H24C | C4 | C3 | H23C | 41.1° | 180.0° |
H13C | C3 | C2 | H12C | 175.0° | 180.0° |
H13C | C3 | C2 | H22C | 55.0° | 60.0° |
H23C | C3 | C2 | H12C | 64.4° | 60.0° |
H23C | C3 | C2 | H22C | 175.6° | 180.0° |