78M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O21 | C20 | sing | 1.43Å | 1.44Å | |
C20 | C18 | sing | 1.53Å | 1.53Å | |
C18 | O19 | sing | 1.43Å | 1.43Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C17 | O2 | sing | 1.45Å | 1.42Å | |
O2 | C1 | sing | 1.34Å | 1.46Å | |
C1 | O1 | doub | 1.21Å | 1.21Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C7 | sing | 1.51Å | 1.51Å | |
C7 | C8 | doub | 1.31Å | 1.33Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
O19 | H19 | sing | 0.97Å | 0.95Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C2 | H21C | sing | 1.09Å | 1.10Å | |
C2 | H22C | sing | 1.09Å | 1.10Å | |
C3 | H31C | sing | 1.09Å | 1.10Å | |
C3 | H32C | sing | 1.09Å | 1.10Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
C6 | H61C | sing | 1.09Å | 1.10Å | |
C6 | H62C | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O21 | C20 | C18 | 109.7° | 109.5° |
C20 | O21 | H21 | 109.5° | 114.0° |
O21 | C20 | H201 | 109.4° | 109.5° |
O21 | C20 | H202 | 109.4° | 109.5° |
C20 | C18 | O19 | 108.0° | 109.5° |
C20 | C18 | C17 | 112.1° | 109.5° |
C18 | C20 | H201 | 109.4° | 109.5° |
C18 | C20 | H202 | 109.4° | 109.5° |
C20 | C18 | H18 | 109.0° | 109.5° |
O19 | C18 | C17 | 108.3° | 109.5° |
O19 | C18 | H18 | 110.4° | 109.4° |
C18 | O19 | H19 | 109.5° | 114.0° |
C18 | C17 | O2 | 107.8° | 109.5° |
C17 | C18 | H18 | 109.0° | 109.4° |
C18 | C17 | H171 | 109.9° | 109.5° |
C18 | C17 | H172 | 109.9° | 109.5° |
C17 | O2 | C1 | 123.7° | 117.0° |
O2 | C17 | H171 | 109.9° | 109.5° |
O2 | C17 | H172 | 109.9° | 109.5° |
O2 | C1 | O1 | 118.3° | 120.0° |
O2 | C1 | C2 | 122.4° | 120.0° |
O1 | C1 | C2 | 119.2° | 120.0° |
C1 | C2 | C3 | 109.7° | 109.5° |
C1 | C2 | H21C | 109.4° | 109.5° |
C1 | C2 | H22C | 109.4° | 109.5° |
C2 | C3 | C4 | 115.4° | 109.5° |
C3 | C2 | H21C | 109.4° | 109.5° |
C3 | C2 | H22C | 109.4° | 109.5° |
C2 | C3 | H31C | 108.0° | 109.5° |
C2 | C3 | H32C | 108.0° | 109.5° |
C3 | C4 | C5 | 110.6° | 109.5° |
C4 | C3 | H31C | 108.0° | 109.5° |
C4 | C3 | H32C | 108.0° | 109.4° |
C3 | C4 | H41C | 109.2° | 109.5° |
C3 | C4 | H42C | 109.2° | 109.4° |
C4 | C5 | C6 | 113.6° | 109.5° |
C5 | C4 | H41C | 109.2° | 109.5° |
C5 | C4 | H42C | 109.1° | 109.5° |
C4 | C5 | H51C | 108.4° | 109.4° |
C4 | C5 | H52C | 108.5° | 109.4° |
C5 | C6 | C7 | 109.8° | 109.5° |
C6 | C5 | H51C | 108.5° | 109.5° |
C6 | C5 | H52C | 108.4° | 109.5° |
C5 | C6 | H61C | 109.4° | 109.5° |
C5 | C6 | H62C | 109.4° | 109.4° |
C6 | C7 | C8 | 119.7° | 120.0° |
C7 | C6 | H61C | 109.4° | 109.5° |
C7 | C6 | H62C | 109.4° | 109.5° |
C6 | C7 | H7 | 120.1° | 120.0° |
C7 | C8 | C9 | 119.6° | 120.0° |
C8 | C7 | H7 | 120.1° | 120.0° |
C7 | C8 | H8 | 120.2° | 120.0° |
C8 | C9 | C10 | 110.8° | 109.5° |
C9 | C8 | H8 | 120.2° | 120.0° |
C8 | C9 | H91C | 109.2° | 109.5° |
C8 | C9 | H92C | 109.1° | 109.5° |
C9 | C10 | C11 | 110.5° | 109.5° |
C10 | C9 | H91C | 109.2° | 109.4° |
C10 | C9 | H92C | 109.1° | 109.5° |
C9 | C10 | H101 | 109.2° | 109.5° |
C9 | C10 | H102 | 109.2° | 109.5° |
C10 | C11 | C12 | 111.9° | 109.5° |
C11 | C10 | H101 | 109.2° | 109.4° |
C11 | C10 | H102 | 109.2° | 109.5° |
C10 | C11 | H111 | 108.9° | 109.4° |
C10 | C11 | H112 | 108.8° | 109.5° |
C11 | C12 | C13 | 112.0° | 109.5° |
C12 | C11 | H111 | 108.8° | 109.5° |
C12 | C11 | H112 | 108.9° | 109.5° |
C11 | C12 | H121 | 108.8° | 109.5° |
C11 | C12 | H122 | 108.9° | 109.5° |
C12 | C13 | C14 | 111.1° | 109.5° |
C13 | C12 | H121 | 108.9° | 109.5° |
C13 | C12 | H122 | 108.8° | 109.4° |
C12 | C13 | H131 | 109.0° | 109.5° |
C12 | C13 | H132 | 109.0° | 109.5° |
C15 | C14 | C13 | 111.5° | 109.5° |
C14 | C15 | H151 | 109.5° | 109.5° |
C14 | C15 | H152 | 109.5° | 109.5° |
C14 | C15 | H153 | 109.4° | 109.4° |
C15 | C14 | H141 | 109.0° | 109.5° |
C15 | C14 | H142 | 109.0° | 109.4° |
C14 | C13 | H131 | 109.1° | 109.5° |
C14 | C13 | H132 | 109.0° | 109.4° |
C13 | C14 | H141 | 108.9° | 109.5° |
C13 | C14 | H142 | 108.9° | 109.4° |
H201 | C20 | H202 | 109.5° | 109.4° |
H171 | C17 | H172 | 109.5° | 109.5° |
H21C | C2 | H22C | 109.5° | 109.4° |
H31C | C3 | H32C | 109.4° | 109.4° |
H41C | C4 | H42C | 109.5° | 109.5° |
H51C | C5 | H52C | 109.5° | 109.5° |
H61C | C6 | H62C | 109.5° | 109.5° |
H91C | C9 | H92C | 109.5° | 109.5° |
H101 | C10 | H102 | 109.5° | 109.4° |
H111 | C11 | H112 | 109.5° | 109.4° |
H121 | C12 | H122 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.4° |
H151 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.5° | 109.4° |
H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O21 | C20 | C18 | H201 | 120.0° | 120.0° |
O21 | C20 | C18 | H202 | 120.0° | 120.0° |
O21 | C20 | C18 | O19 | 46.6° | 65.0° |
O21 | C20 | C18 | C17 | 165.9° | 175.0° |
O21 | C20 | H201 | H202 | 119.9° | 120.0° |
O21 | C20 | C18 | H18 | 73.4° | 55.0° |
C20 | C18 | O19 | C17 | 121.6° | 120.0° |
C20 | C18 | O19 | H18 | 119.1° | 120.0° |
C20 | C18 | C17 | H18 | 120.8° | 120.0° |
C20 | C18 | C17 | O2 | 179.7° | 175.0° |
C18 | C20 | O21 | H21 | 180.0° | 180.0° |
C18 | C20 | H201 | H202 | 119.9° | 120.0° |
C20 | C18 | O19 | H19 | 180.0° | 60.0° |
C20 | C18 | C17 | H171 | 59.9° | 55.0° |
C20 | C18 | C17 | H172 | 60.6° | 65.0° |
O19 | C18 | C17 | H18 | 120.2° | 119.9° |
O19 | C18 | C17 | O2 | 61.3° | 65.0° |
O19 | C18 | C20 | H201 | 166.6° | 175.0° |
O19 | C18 | C20 | H202 | 73.4° | 55.0° |
O19 | C18 | C17 | H171 | 179.0° | 175.0° |
O19 | C18 | C17 | H172 | 58.4° | 55.0° |
C18 | C17 | O2 | H171 | 119.7° | 120.0° |
C18 | C17 | O2 | H172 | 119.7° | 120.0° |
C18 | C17 | O2 | C1 | 149.5° | 179.9° |
C17 | C18 | C20 | H201 | 74.1° | 54.9° |
C17 | C18 | C20 | H202 | 45.8° | 65.0° |
C17 | C18 | O19 | H19 | 58.4° | 60.1° |
C18 | C17 | H171 | H172 | 120.8° | 120.0° |
C17 | O2 | C1 | O1 | 152.1° | 0.1° |
C17 | O2 | C1 | C2 | 29.4° | 180.0° |
O2 | C17 | C18 | H18 | 58.9° | 55.0° |
O2 | C17 | H171 | H172 | 120.8° | 120.0° |
O2 | C1 | O1 | C2 | 178.6° | 179.9° |
O2 | C1 | C2 | C3 | 109.7° | 180.0° |
C1 | O2 | C17 | H171 | 90.8° | 60.0° |
C1 | O2 | C17 | H172 | 29.7° | 60.0° |
O2 | C1 | C2 | H21C | 130.3° | 60.0° |
O2 | C1 | C2 | H22C | 10.4° | 59.9° |
O1 | C1 | C2 | C3 | 68.9° | 0.0° |
O1 | C1 | C2 | H21C | 51.2° | 120.1° |
O1 | C1 | C2 | H22C | 171.1° | 120.0° |
C1 | C2 | C3 | H21C | 120.0° | 120.0° |
C1 | C2 | C3 | H22C | 120.0° | 120.1° |
C1 | C2 | C3 | C4 | 56.6° | 180.0° |
C1 | C2 | H21C | H22C | 119.9° | 120.0° |
C1 | C2 | C3 | H31C | 177.5° | 60.0° |
C1 | C2 | C3 | H32C | 64.3° | 60.0° |
C2 | C3 | C4 | H31C | 120.9° | 120.0° |
C2 | C3 | C4 | H32C | 120.9° | 120.0° |
C2 | C3 | C4 | C5 | 162.9° | 180.0° |
C3 | C2 | H21C | H22C | 119.9° | 120.0° |
C2 | C3 | H31C | H32C | 117.3° | 120.0° |
C2 | C3 | C4 | H41C | 76.9° | 60.0° |
C2 | C3 | C4 | H42C | 42.8° | 60.0° |
C3 | C4 | C5 | H41C | 120.2° | 120.0° |
C3 | C4 | C5 | H42C | 120.2° | 119.9° |
C3 | C4 | C5 | C6 | 165.1° | 180.0° |
C4 | C3 | C2 | H21C | 63.5° | 60.0° |
C4 | C3 | C2 | H22C | 176.6° | 60.0° |
C4 | C3 | H31C | H32C | 117.3° | 119.9° |
C3 | C4 | H41C | H42C | 119.5° | 120.0° |
C3 | C4 | C5 | H51C | 74.3° | 60.0° |
C3 | C4 | C5 | H52C | 44.5° | 60.0° |
C4 | C5 | C6 | H51C | 120.6° | 120.0° |
C4 | C5 | C6 | H52C | 120.6° | 120.0° |
C4 | C5 | C6 | C7 | 81.8° | 180.0° |
C5 | C4 | C3 | H31C | 42.0° | 60.0° |
C5 | C4 | C3 | H32C | 76.2° | 60.0° |
C5 | C4 | H41C | H42C | 119.4° | 120.0° |
C4 | C5 | H51C | H52C | 118.1° | 119.9° |
C4 | C5 | C6 | H61C | 38.2° | 60.0° |
C4 | C5 | C6 | H62C | 158.1° | 60.0° |
C5 | C6 | C7 | H61C | 120.0° | 120.0° |
C5 | C6 | C7 | H62C | 120.0° | 120.0° |
C5 | C6 | C7 | C8 | 176.9° | 127.6° |
C6 | C5 | C4 | H41C | 44.9° | 60.0° |
C6 | C5 | C4 | H42C | 74.7° | 60.0° |
C6 | C5 | H51C | H52C | 118.1° | 120.1° |
C5 | C6 | H61C | H62C | 119.9° | 120.0° |
C5 | C6 | C7 | H7 | 3.1° | 52.3° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 1.5° | 7.6° |
C7 | C6 | C5 | H51C | 157.5° | 60.0° |
C7 | C6 | C5 | H52C | 38.8° | 60.0° |
C7 | C6 | H61C | H62C | 119.9° | 120.0° |
C6 | C7 | C8 | H8 | 178.5° | 172.4° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 147.6° | 126.3° |
C8 | C7 | C6 | H61C | 56.9° | 7.6° |
C8 | C7 | C6 | H62C | 63.1° | 112.4° |
C7 | C8 | C9 | H91C | 27.4° | 113.7° |
C7 | C8 | C9 | H92C | 92.3° | 6.3° |
C8 | C9 | C10 | H91C | 120.2° | 120.0° |
C8 | C9 | C10 | H92C | 120.2° | 120.0° |
C8 | C9 | C10 | C11 | 91.6° | 180.0° |
C9 | C8 | C7 | H7 | 178.6° | 172.5° |
C8 | C9 | H91C | H92C | 119.4° | 120.0° |
C8 | C9 | C10 | H101 | 148.2° | 60.0° |
C8 | C9 | C10 | H102 | 28.5° | 60.0° |
C9 | C10 | C11 | H101 | 120.2° | 120.0° |
C9 | C10 | C11 | H102 | 120.2° | 120.1° |
C9 | C10 | C11 | C12 | 144.0° | 180.0° |
C10 | C9 | C8 | H8 | 32.4° | 53.7° |
C10 | C9 | H91C | H92C | 119.4° | 120.0° |
C9 | C10 | H101 | H102 | 119.5° | 120.0° |
C9 | C10 | C11 | H111 | 95.7° | 60.0° |
C9 | C10 | C11 | H112 | 23.6° | 59.9° |
C10 | C11 | C12 | H111 | 120.4° | 120.0° |
C10 | C11 | C12 | H112 | 120.4° | 120.0° |
C10 | C11 | C12 | C13 | 78.0° | 180.0° |
C11 | C10 | C9 | H91C | 28.6° | 60.0° |
C11 | C10 | C9 | H92C | 148.2° | 60.0° |
C11 | C10 | H101 | H102 | 119.5° | 119.9° |
C10 | C11 | H111 | H112 | 118.9° | 119.9° |
C10 | C11 | C12 | H121 | 42.4° | 60.0° |
C10 | C11 | C12 | H122 | 161.6° | 60.0° |
C11 | C12 | C13 | H121 | 120.4° | 120.1° |
C11 | C12 | C13 | H122 | 120.4° | 120.0° |
C11 | C12 | C13 | C14 | 135.5° | 180.0° |
C12 | C11 | C10 | H101 | 23.8° | 60.0° |
C12 | C11 | C10 | H102 | 95.9° | 60.0° |
C12 | C11 | H111 | H112 | 118.9° | 120.0° |
C11 | C12 | H121 | H122 | 118.9° | 120.0° |
C11 | C12 | C13 | H131 | 15.3° | 59.9° |
C11 | C12 | C13 | H132 | 104.2° | 60.0° |
C12 | C13 | C14 | C15 | 136.6° | 180.0° |
C12 | C13 | C14 | H131 | 120.2° | 120.1° |
C12 | C13 | C14 | H132 | 120.2° | 120.0° |
C13 | C12 | C11 | H111 | 161.6° | 60.0° |
C13 | C12 | C11 | H112 | 42.4° | 60.0° |
C13 | C12 | H121 | H122 | 118.8° | 119.9° |
C12 | C13 | H131 | H132 | 119.2° | 120.0° |
C12 | C13 | C14 | H141 | 103.1° | 60.0° |
C12 | C13 | C14 | H142 | 16.3° | 60.1° |
C15 | C14 | C13 | H141 | 120.3° | 120.0° |
C15 | C14 | C13 | H142 | 120.3° | 120.0° |
C15 | C14 | C13 | H131 | 103.2° | 59.9° |
C15 | C14 | C13 | H132 | 16.4° | 60.0° |
C14 | C15 | H151 | H152 | 120.0° | 120.0° |
C14 | C15 | H151 | H153 | 120.0° | 120.0° |
C14 | C15 | H152 | H153 | 120.0° | 119.9° |
C15 | C14 | H141 | H142 | 119.1° | 120.0° |
C14 | C13 | C12 | H121 | 104.1° | 59.9° |
C14 | C13 | C12 | H122 | 15.1° | 60.0° |
C14 | C13 | H131 | H132 | 119.3° | 119.9° |
C13 | C14 | C15 | H151 | 180.0° | 60.0° |
C13 | C14 | C15 | H152 | 60.0° | 60.1° |
C13 | C14 | C15 | H153 | 60.0° | 180.0° |
C13 | C14 | H141 | H142 | 119.1° | 120.0° |
H21 | O21 | C20 | H201 | 60.0° | 60.0° |
H21 | O21 | C20 | H202 | 60.0° | 60.0° |
H201 | C20 | C18 | H18 | 46.6° | 65.0° |
H202 | C20 | C18 | H18 | 166.6° | 175.0° |
H18 | C18 | O19 | H19 | 60.9° | 180.0° |
H18 | C18 | C17 | H171 | 60.9° | 65.1° |
H18 | C18 | C17 | H172 | 178.6° | 175.0° |
H21C | C2 | C3 | H31C | 57.4° | 180.0° |
H21C | C2 | C3 | H32C | 175.7° | 60.0° |
H22C | C2 | C3 | H31C | 62.5° | 60.0° |
H22C | C2 | C3 | H32C | 55.7° | 180.0° |
H31C | C3 | C4 | H41C | 162.2° | 180.0° |
H31C | C3 | C4 | H42C | 78.1° | 60.0° |
H32C | C3 | C4 | H41C | 44.0° | 60.0° |
H32C | C3 | C4 | H42C | 163.6° | 179.9° |
H41C | C4 | C5 | H51C | 165.5° | 180.0° |
H41C | C4 | C5 | H52C | 75.7° | 60.0° |
H42C | C4 | C5 | H51C | 45.9° | 60.0° |
H42C | C4 | C5 | H52C | 164.7° | 180.0° |
H51C | C5 | C6 | H61C | 82.4° | 180.0° |
H51C | C5 | C6 | H62C | 37.5° | 59.9° |
H52C | C5 | C6 | H61C | 158.8° | 60.0° |
H52C | C5 | C6 | H62C | 81.3° | 180.0° |
H61C | C6 | C7 | H7 | 123.1° | 172.3° |
H62C | C6 | C7 | H7 | 117.0° | 67.6° |
H7 | C7 | C8 | H8 | 1.4° | 7.5° |
H8 | C8 | C9 | H91C | 152.6° | 66.3° |
H8 | C8 | C9 | H92C | 87.7° | 173.7° |
H91C | C9 | C10 | H101 | 91.6° | 180.0° |
H91C | C9 | C10 | H102 | 148.8° | 60.0° |
H92C | C9 | C10 | H101 | 28.0° | 60.0° |
H92C | C9 | C10 | H102 | 91.6° | 180.0° |
H101 | C10 | C11 | H111 | 144.2° | 180.0° |
H101 | C10 | C11 | H112 | 96.6° | 60.1° |
H102 | C10 | C11 | H111 | 24.5° | 60.1° |
H102 | C10 | C11 | H112 | 143.8° | 180.0° |
H111 | C11 | C12 | H121 | 78.0° | NaN° |
H111 | C11 | C12 | H122 | 41.2° | 60.0° |
H112 | C11 | C12 | H121 | 162.7° | 60.0° |
H112 | C11 | C12 | H122 | 78.0° | 180.0° |
H121 | C12 | C13 | H131 | 135.6° | 180.0° |
H121 | C12 | C13 | H132 | 16.1° | 60.0° |
H122 | C12 | C13 | H131 | 105.1° | 60.0° |
H122 | C12 | C13 | H132 | 135.4° | 180.0° |
H131 | C13 | C14 | H141 | 17.1° | 179.9° |
H131 | C13 | C14 | H142 | 136.5° | 60.0° |
H132 | C13 | C14 | H141 | 136.7° | 60.0° |
H132 | C13 | C14 | H142 | 103.9° | 180.0° |
H151 | C15 | H152 | H153 | 120.0° | 120.0° |
H151 | C15 | C14 | H141 | 59.7° | 180.0° |
H151 | C15 | C14 | H142 | 59.7° | 60.0° |
H152 | C15 | C14 | H141 | 60.3° | 59.9° |
H152 | C15 | C14 | H142 | 179.7° | 180.0° |
H153 | C15 | C14 | H141 | 179.7° | 60.0° |
H153 | C15 | C14 | H142 | 60.3° | 60.0° |