7E8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | C19 | sing | 1.43Å | 1.44Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
O20 | C18 | sing | 1.43Å | 1.43Å | |
C17 | O16 | sing | 1.45Å | 1.42Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
O16 | C8 | sing | 1.34Å | 1.45Å | |
C8 | O15 | doub | 1.21Å | 1.22Å | |
C8 | C7 | sing | 1.51Å | 1.51Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C3 | C2 | sing | 1.51Å | 1.51Å | |
C2 | C1 | doub | 1.31Å | 1.33Å | |
C1 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
O22 | H22 | sing | 0.97Å | 0.95Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
O20 | H20 | sing | 0.97Å | 0.95Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H61C | sing | 1.09Å | 1.10Å | |
C6 | H62C | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C3 | H31C | sing | 1.09Å | 1.10Å | |
C3 | H32C | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C1 | H1 | 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 | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C19 | C18 | 110.6° | 109.5° |
C19 | O22 | H22 | 109.5° | 114.0° |
O22 | C19 | H191 | 109.1° | 109.5° |
O22 | C19 | H192 | 109.1° | 109.5° |
C19 | C18 | O20 | 110.5° | 109.5° |
C19 | C18 | C17 | 110.3° | 109.5° |
C18 | C19 | H191 | 109.1° | 109.5° |
C18 | C19 | H192 | 109.1° | 109.4° |
C19 | C18 | H18 | 107.7° | 109.5° |
O20 | C18 | C17 | 107.6° | 109.5° |
O20 | C18 | H18 | 110.4° | 109.5° |
C18 | O20 | H20 | 109.5° | 114.0° |
O16 | C17 | C18 | 108.9° | 109.5° |
C17 | O16 | C8 | 117.0° | 117.0° |
O16 | C17 | H171 | 109.7° | 109.4° |
O16 | C17 | H172 | 109.7° | 109.5° |
C17 | C18 | H18 | 110.5° | 109.5° |
C18 | C17 | H171 | 109.7° | 109.5° |
C18 | C17 | H172 | 109.7° | 109.5° |
O16 | C8 | O15 | 117.5° | 120.0° |
O16 | C8 | C7 | 122.1° | 120.0° |
O15 | C8 | C7 | 120.4° | 120.0° |
C8 | C7 | C6 | 108.6° | 109.5° |
C8 | C7 | H7 | 109.8° | 109.5° |
C8 | C7 | H8 | 109.8° | 109.5° |
C7 | C6 | C5 | 112.3° | 109.5° |
C6 | C7 | H7 | 109.8° | 109.5° |
C6 | C7 | H8 | 109.7° | 109.4° |
C7 | C6 | H61C | 108.6° | 109.5° |
C7 | C6 | H62C | 108.5° | 109.4° |
C6 | C5 | C4 | 110.5° | 109.4° |
C5 | C6 | H61C | 108.5° | 109.6° |
C5 | C6 | H62C | 108.6° | 109.5° |
C6 | C5 | H51C | 109.1° | 109.5° |
C6 | C5 | H52C | 109.2° | 109.5° |
C5 | C4 | C3 | 110.2° | 109.4° |
C4 | C5 | H51C | 109.2° | 109.5° |
C4 | C5 | H52C | 109.1° | 109.5° |
C5 | C4 | H41C | 109.2° | 109.5° |
C5 | C4 | H42C | 109.2° | 109.5° |
C4 | C3 | C2 | 110.8° | 109.5° |
C3 | C4 | H41C | 109.2° | 109.5° |
C3 | C4 | H42C | 109.2° | 109.5° |
C4 | C3 | H31C | 109.0° | 109.5° |
C4 | C3 | H32C | 109.0° | 109.5° |
C3 | C2 | C1 | 119.3° | 120.0° |
C2 | C3 | H31C | 109.0° | 109.5° |
C2 | C3 | H32C | 109.0° | 109.5° |
C3 | C2 | H2 | 120.3° | 120.0° |
C2 | C1 | C9 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.4° | 120.0° |
C2 | C1 | H1 | 120.1° | 120.0° |
C1 | C9 | C10 | 109.5° | 109.5° |
C9 | C1 | H1 | 120.1° | 120.0° |
C1 | C9 | H91C | 109.4° | 109.4° |
C1 | C9 | H92C | 109.5° | 109.5° |
C9 | C10 | C11 | 111.3° | 109.5° |
C10 | C9 | H91C | 109.5° | 109.5° |
C10 | C9 | H92C | 109.4° | 109.5° |
C9 | C10 | H101 | 108.9° | 109.5° |
C9 | C10 | H102 | 108.9° | 109.5° |
C10 | C11 | C12 | 112.6° | 109.5° |
C11 | C10 | H101 | 108.9° | 109.4° |
C11 | C10 | H102 | 108.9° | 109.5° |
C10 | C11 | H111 | 108.5° | 109.4° |
C10 | C11 | H112 | 108.4° | 109.4° |
C11 | C12 | C13 | 111.4° | 109.4° |
C12 | C11 | H111 | 108.4° | 109.5° |
C12 | C11 | H112 | 108.5° | 109.5° |
C11 | C12 | H121 | 108.8° | 109.5° |
C11 | C12 | H122 | 108.8° | 109.4° |
C12 | C13 | C14 | 112.2° | 109.4° |
C13 | C12 | H121 | 108.8° | 109.5° |
C13 | C12 | H122 | 108.9° | 109.5° |
C12 | C13 | H131 | 108.6° | 109.5° |
C12 | C13 | H132 | 108.6° | 109.5° |
C14 | C13 | H131 | 108.6° | 109.5° |
C14 | C13 | H132 | 108.6° | 109.4° |
C13 | C14 | H141 | 109.5° | 109.5° |
C13 | C14 | H142 | 109.5° | 109.5° |
C13 | C14 | H143 | 109.5° | 109.5° |
H191 | C19 | H192 | 109.9° | 109.5° |
H171 | C17 | H172 | 109.3° | 109.5° |
H7 | C7 | H8 | 109.2° | 109.5° |
H61C | C6 | H62C | 110.4° | 109.4° |
H51C | C5 | H52C | 109.8° | 109.5° |
H41C | C4 | H42C | 109.7° | 109.5° |
H31C | C3 | H32C | 109.9° | 109.5° |
H91C | C9 | H92C | 109.5° | 109.4° |
H101 | C10 | H102 | 110.1° | 109.5° |
H111 | C11 | H112 | 110.4° | 109.5° |
H121 | C12 | H122 | 110.1° | 109.5° |
H131 | C13 | H132 | 110.3° | 109.5° |
H141 | C14 | H142 | 109.4° | 109.5° |
H141 | C14 | H143 | 109.5° | 109.4° |
H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C19 | C18 | H191 | 120.0° | 120.1° |
O22 | C19 | C18 | H192 | 120.0° | 119.9° |
O22 | C19 | C18 | O20 | 169.9° | 65.1° |
O22 | C19 | C18 | C17 | 71.3° | 175.0° |
O22 | C19 | H191 | H192 | 119.6° | 120.0° |
O22 | C19 | C18 | H18 | 49.4° | 55.0° |
C19 | C18 | O20 | C17 | 120.4° | 120.0° |
C19 | C18 | O20 | H18 | 118.9° | 120.1° |
C19 | C18 | C17 | O16 | 173.8° | 175.0° |
C19 | C18 | C17 | H18 | 118.9° | 120.0° |
C18 | C19 | O22 | H22 | 180.0° | 180.0° |
C18 | C19 | H191 | H192 | 119.5° | 119.9° |
C19 | C18 | O20 | H20 | 180.0° | 60.0° |
C19 | C18 | C17 | H171 | 53.8° | 55.0° |
C19 | C18 | C17 | H172 | 66.2° | 65.0° |
O20 | C18 | C17 | O16 | 65.6° | 65.0° |
O20 | C18 | C17 | H18 | 120.5° | 120.0° |
O20 | C18 | C19 | H191 | 49.9° | 55.0° |
O20 | C18 | C19 | H192 | 70.1° | 175.0° |
O20 | C18 | C17 | H171 | 174.4° | 175.0° |
O20 | C18 | C17 | H172 | 54.4° | 55.0° |
O16 | C17 | C18 | H171 | 120.0° | 120.0° |
O16 | C17 | C18 | H172 | 120.0° | 120.0° |
C17 | O16 | C8 | O15 | 34.7° | 0.0° |
C17 | O16 | C8 | C7 | 145.4° | 180.0° |
O16 | C17 | C18 | H18 | 54.9° | 55.0° |
O16 | C17 | H171 | H172 | 120.2° | 120.0° |
C18 | C17 | O16 | C8 | 167.8° | 180.0° |
C17 | C18 | C19 | H191 | 168.7° | 65.0° |
C17 | C18 | C19 | H192 | 48.7° | 55.0° |
C17 | C18 | O20 | H20 | 59.6° | 60.0° |
C18 | C17 | H171 | H172 | 120.2° | 120.0° |
O16 | C8 | O15 | C7 | 180.0° | 180.0° |
O16 | C8 | C7 | C6 | 167.9° | 180.0° |
C8 | O16 | C17 | H171 | 47.8° | 60.0° |
C8 | O16 | C17 | H172 | 72.2° | 60.0° |
O16 | C8 | C7 | H7 | 47.9° | 60.0° |
O16 | C8 | C7 | H8 | 72.1° | 60.0° |
O15 | C8 | C7 | C6 | 12.1° | 0.0° |
O15 | C8 | C7 | H7 | 132.1° | 120.0° |
O15 | C8 | C7 | H8 | 107.9° | 120.0° |
C8 | C7 | C6 | H7 | 120.0° | 120.0° |
C8 | C7 | C6 | H8 | 120.0° | 120.0° |
C8 | C7 | C6 | C5 | 177.2° | 180.0° |
C8 | C7 | H7 | H8 | 120.4° | 120.0° |
C8 | C7 | C6 | H61C | 57.2° | 59.9° |
C8 | C7 | C6 | H62C | 62.8° | 60.0° |
C7 | C6 | C5 | H61C | 120.0° | 120.0° |
C7 | C6 | C5 | H62C | 120.0° | 119.9° |
C7 | C6 | C5 | C4 | 120.7° | 180.0° |
C6 | C7 | H7 | H8 | 120.3° | 120.0° |
C7 | C6 | H61C | H62C | 118.9° | 119.9° |
C7 | C6 | C5 | H51C | 119.3° | 60.0° |
C7 | C6 | C5 | H52C | 0.6° | 60.0° |
C6 | C5 | C4 | H51C | 120.0° | 120.0° |
C6 | C5 | C4 | H52C | 120.0° | 120.0° |
C6 | C5 | C4 | C3 | 125.6° | 180.0° |
C5 | C6 | C7 | H7 | 62.8° | 60.0° |
C5 | C6 | C7 | H8 | 57.2° | 60.0° |
C5 | C6 | H61C | H62C | 118.9° | 120.0° |
C6 | C5 | H51C | H52C | 119.6° | 120.0° |
C6 | C5 | C4 | H41C | 5.6° | 60.0° |
C6 | C5 | C4 | H42C | 114.4° | 60.0° |
C5 | C4 | C3 | H41C | 120.0° | 120.0° |
C5 | C4 | C3 | H42C | 120.0° | 120.0° |
C5 | C4 | C3 | C2 | 174.6° | 180.0° |
C4 | C5 | C6 | H61C | 0.6° | 60.0° |
C4 | C5 | C6 | H62C | 119.3° | 60.0° |
C4 | C5 | H51C | H52C | 119.6° | 120.0° |
C5 | C4 | H41C | H42C | 119.7° | 120.0° |
C5 | C4 | C3 | H31C | 65.4° | 60.0° |
C5 | C4 | C3 | H32C | 54.6° | 60.0° |
C4 | C3 | C2 | H31C | 120.0° | 120.0° |
C4 | C3 | C2 | H32C | 120.0° | 120.0° |
C4 | C3 | C2 | C1 | 140.7° | 127.6° |
C3 | C4 | C5 | H51C | 114.5° | 60.0° |
C3 | C4 | C5 | H52C | 5.5° | 60.0° |
C3 | C4 | H41C | H42C | 119.7° | 120.0° |
C4 | C3 | H31C | H32C | 119.5° | 120.0° |
C4 | C3 | C2 | H2 | 39.3° | 52.4° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | C9 | 0.5° | 7.6° |
C2 | C3 | C4 | H41C | 54.6° | 60.0° |
C2 | C3 | C4 | H42C | 65.4° | 60.0° |
C2 | C3 | H31C | H32C | 119.4° | 120.0° |
C3 | C2 | C1 | H1 | 179.5° | 172.5° |
C2 | C1 | C9 | H1 | 180.0° | 179.9° |
C2 | C1 | C9 | C10 | 165.9° | 126.3° |
C1 | C2 | C3 | H31C | 20.7° | 7.6° |
C1 | C2 | C3 | H32C | 99.3° | 112.4° |
C2 | C1 | C9 | H91C | 45.9° | 113.7° |
C2 | C1 | C9 | H92C | 74.1° | 6.3° |
C1 | C9 | C10 | H91C | 120.0° | 120.0° |
C1 | C9 | C10 | H92C | 120.0° | 120.0° |
C1 | C9 | C10 | C11 | 141.4° | 180.0° |
C9 | C1 | C2 | H2 | 179.6° | 172.4° |
C1 | C9 | H91C | H92C | 120.0° | 119.9° |
C1 | C9 | C10 | H101 | 98.6° | 60.0° |
C1 | C9 | C10 | H102 | 21.4° | 60.0° |
C9 | C10 | C11 | H101 | 120.0° | 120.0° |
C9 | C10 | C11 | H102 | 120.0° | 120.0° |
C9 | C10 | C11 | C12 | 74.6° | 180.0° |
C10 | C9 | C1 | H1 | 14.1° | 53.6° |
C10 | C9 | H91C | H92C | 119.9° | 120.0° |
C9 | C10 | H101 | H102 | 119.3° | 120.0° |
C9 | C10 | C11 | H111 | 45.4° | 60.0° |
C9 | C10 | C11 | H112 | 165.4° | 60.0° |
C10 | C11 | C12 | H111 | 120.0° | 120.0° |
C10 | C11 | C12 | H112 | 120.0° | 120.0° |
C10 | C11 | C12 | C13 | 170.4° | 180.0° |
C11 | C10 | C9 | H91C | 21.4° | 60.0° |
C11 | C10 | C9 | H92C | 98.6° | 60.0° |
C11 | C10 | H101 | H102 | 119.3° | 120.0° |
C10 | C11 | H111 | H112 | 118.7° | 119.9° |
C10 | C11 | C12 | H121 | 50.4° | 60.0° |
C10 | C11 | C12 | H122 | 69.6° | 60.0° |
C11 | C12 | C13 | H121 | 120.0° | 120.0° |
C11 | C12 | C13 | H122 | 120.0° | 119.9° |
C11 | C12 | C13 | C14 | 176.2° | 180.0° |
C12 | C11 | C10 | H101 | 165.4° | 60.0° |
C12 | C11 | C10 | H102 | 45.4° | 60.0° |
C12 | C11 | H111 | H112 | 118.7° | 120.1° |
C11 | C12 | H121 | H122 | 119.2° | 120.0° |
C11 | C12 | C13 | H131 | 56.2° | 59.9° |
C11 | C12 | C13 | H132 | 63.8° | 60.1° |
C12 | C13 | C14 | H131 | 120.0° | 120.1° |
C12 | C13 | C14 | H132 | 120.0° | 119.9° |
C13 | C12 | C11 | H111 | 69.6° | 60.0° |
C13 | C12 | C11 | H112 | 50.4° | 60.1° |
C13 | C12 | H121 | H122 | 119.2° | 120.0° |
C12 | C13 | H131 | H132 | 118.9° | 120.0° |
C12 | C13 | C14 | H141 | 180.0° | 60.0° |
C12 | C13 | C14 | H142 | 60.0° | 60.0° |
C12 | C13 | C14 | H143 | 60.0° | 179.9° |
C14 | C13 | C12 | H121 | 63.8° | 60.0° |
C14 | C13 | C12 | H122 | 56.2° | 60.1° |
C14 | C13 | H131 | H132 | 118.9° | 120.0° |
C13 | C14 | H141 | H142 | 120.0° | 120.0° |
C13 | C14 | H141 | H143 | 120.0° | 120.0° |
C13 | C14 | H142 | H143 | 120.0° | 120.0° |
H22 | O22 | C19 | H191 | 60.0° | 59.9° |
H22 | O22 | C19 | H192 | 60.0° | 60.1° |
H191 | C19 | C18 | H18 | 70.6° | 175.0° |
H192 | C19 | C18 | H18 | 169.4° | 65.0° |
H18 | C18 | O20 | H20 | 61.0° | 179.9° |
H18 | C18 | C17 | H171 | 65.1° | 65.0° |
H18 | C18 | C17 | H172 | 174.9° | 175.0° |
H7 | C7 | C6 | H61C | 177.2° | 179.9° |
H7 | C7 | C6 | H62C | 57.2° | 60.0° |
H8 | C7 | C6 | H61C | 62.8° | 60.1° |
H8 | C7 | C6 | H62C | 177.2° | 180.0° |
H61C | C6 | C5 | H51C | 120.6° | 180.0° |
H61C | C6 | C5 | H52C | 119.4° | 60.0° |
H62C | C6 | C5 | H51C | 0.7° | 60.0° |
H62C | C6 | C5 | H52C | 120.6° | 180.0° |
H51C | C5 | C4 | H41C | 125.5° | NaN° |
H51C | C5 | C4 | H42C | 5.5° | 60.0° |
H52C | C5 | C4 | H41C | 114.5° | 60.0° |
H52C | C5 | C4 | H42C | 125.5° | NaN° |
H41C | C4 | C3 | H31C | 174.6° | 180.0° |
H41C | C4 | C3 | H32C | 65.4° | 60.0° |
H42C | C4 | C3 | H31C | 54.6° | 60.0° |
H42C | C4 | C3 | H32C | 174.6° | NaN° |
H31C | C3 | C2 | H2 | 159.3° | 172.4° |
H32C | C3 | C2 | H2 | 80.7° | 67.6° |
H2 | C2 | C1 | H1 | 0.4° | 7.5° |
H1 | C1 | C9 | H91C | 134.1° | 66.4° |
H1 | C1 | C9 | H92C | 105.9° | 173.7° |
H91C | C9 | C10 | H101 | 141.4° | 180.0° |
H91C | C9 | C10 | H102 | 98.6° | 60.0° |
H92C | C9 | C10 | H101 | 21.4° | 60.0° |
H92C | C9 | C10 | H102 | 141.5° | 180.0° |
H101 | C10 | C11 | H111 | 74.6° | 179.9° |
H101 | C10 | C11 | H112 | 45.4° | 60.0° |
H102 | C10 | C11 | H111 | 165.4° | 60.0° |
H102 | C10 | C11 | H112 | 74.6° | 180.0° |
H111 | C11 | C12 | H121 | 170.4° | 180.0° |
H111 | C11 | C12 | H122 | 50.4° | 60.0° |
H112 | C11 | C12 | H121 | 69.6° | 59.9° |
H112 | C11 | C12 | H122 | 170.4° | 180.0° |
H121 | C12 | C13 | H131 | 176.2° | 179.9° |
H121 | C12 | C13 | H132 | 56.2° | 59.9° |
H122 | C12 | C13 | H131 | 63.8° | 60.0° |
H122 | C12 | C13 | H132 | 176.2° | 180.0° |
H131 | C13 | C14 | H141 | 60.0° | 179.9° |
H131 | C13 | C14 | H142 | 180.0° | 60.0° |
H131 | C13 | C14 | H143 | 60.0° | 60.0° |
H132 | C13 | C14 | H141 | 60.0° | 60.0° |
H132 | C13 | C14 | H142 | 60.0° | 180.0° |
H132 | C13 | C14 | H143 | 180.0° | 60.0° |
H141 | C14 | H142 | H143 | 120.0° | 120.0° |