78N
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 | |
C18 | O20 | sing | 1.43Å | 1.43Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
C17 | O16 | sing | 1.45Å | 1.43Å | |
O16 | C8 | sing | 1.34Å | 1.46Å | |
C8 | O15 | doub | 1.21Å | 1.22Å | |
C8 | C7 | sing | 1.51Å | 1.52Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C3 | C2 | sing | 1.51Å | 1.51Å | |
C2 | C1 | doub | 1.31Å | 1.34Å | |
C1 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
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 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | 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 | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C19 | C18 | 111.0° | 109.5° |
C19 | O22 | H22 | 109.5° | 114.0° |
O22 | C19 | H191 | 109.1° | 109.5° |
O22 | C19 | H192 | 109.1° | 109.4° |
C19 | C18 | O20 | 110.6° | 109.4° |
C19 | C18 | C17 | 111.8° | 109.5° |
C18 | C19 | H191 | 109.1° | 109.5° |
C18 | C19 | H192 | 109.1° | 109.4° |
C19 | C18 | H18 | 108.2° | 109.5° |
O20 | C18 | C17 | 108.3° | 109.5° |
O20 | C18 | H18 | 109.5° | 109.5° |
C18 | O20 | H20 | 109.5° | 114.0° |
C18 | C17 | O16 | 108.9° | 109.5° |
C17 | C18 | H18 | 108.4° | 109.5° |
C18 | C17 | H171 | 109.6° | 109.5° |
C18 | C17 | H172 | 109.6° | 109.5° |
C17 | O16 | C8 | 120.8° | 117.0° |
O16 | C17 | H171 | 109.6° | 109.4° |
O16 | C17 | H172 | 109.6° | 109.5° |
O16 | C8 | O15 | 118.3° | 120.0° |
O16 | C8 | C7 | 120.9° | 120.0° |
O15 | C8 | C7 | 120.7° | 120.0° |
C8 | C7 | C6 | 111.4° | 109.5° |
C8 | C7 | H71 | 109.0° | 109.4° |
C8 | C7 | H72 | 109.0° | 109.5° |
C7 | C6 | C5 | 111.3° | 109.5° |
C6 | C7 | H71 | 109.0° | 109.5° |
C6 | C7 | H72 | 109.0° | 109.5° |
C7 | C6 | H61C | 109.0° | 109.4° |
C7 | C6 | H62C | 109.0° | 109.5° |
C6 | C5 | C4 | 112.5° | 109.5° |
C5 | C6 | H61C | 109.0° | 109.5° |
C5 | C6 | H62C | 109.0° | 109.5° |
C6 | C5 | H51C | 108.7° | 109.5° |
C6 | C5 | H52C | 108.7° | 109.5° |
C5 | C4 | C3 | 112.1° | 109.5° |
C4 | C5 | H51C | 108.7° | 109.4° |
C4 | C5 | H52C | 108.7° | 109.5° |
C5 | C4 | H41C | 108.8° | 109.5° |
C5 | C4 | H42C | 108.8° | 109.5° |
C4 | C3 | C2 | 108.8° | 109.5° |
C3 | C4 | H41C | 108.8° | 109.4° |
C3 | C4 | H42C | 108.8° | 109.5° |
C4 | C3 | H31C | 109.7° | 109.4° |
C4 | C3 | H32C | 109.7° | 109.5° |
C3 | C2 | C1 | 123.5° | 120.0° |
C2 | C3 | H31C | 109.7° | 109.5° |
C2 | C3 | H32C | 109.7° | 109.5° |
C3 | C2 | H2 | 118.3° | 120.0° |
C2 | C1 | C9 | 123.9° | 120.0° |
C1 | C2 | H2 | 118.2° | 120.0° |
C2 | C1 | H1 | 118.0° | 120.0° |
C1 | C9 | C10 | 109.6° | 109.5° |
C9 | C1 | H1 | 118.1° | 120.0° |
C1 | C9 | H91C | 109.4° | 109.5° |
C1 | C9 | H92C | 109.4° | 109.5° |
C9 | C10 | C11 | 111.2° | 109.5° |
C10 | C9 | H91C | 109.5° | 109.5° |
C10 | C9 | H92C | 109.4° | 109.5° |
C9 | C10 | H101 | 109.0° | 109.5° |
C9 | C10 | H102 | 109.1° | 109.5° |
C10 | C11 | C12 | 112.4° | 109.5° |
C11 | C10 | H101 | 109.0° | 109.5° |
C11 | C10 | H102 | 109.0° | 109.5° |
C10 | C11 | H111 | 108.8° | 109.4° |
C10 | C11 | H112 | 108.7° | 109.5° |
C11 | C12 | C13 | 111.4° | 109.5° |
C12 | C11 | H111 | 108.7° | 109.5° |
C12 | C11 | H112 | 108.8° | 109.5° |
C11 | C12 | H121 | 109.0° | 109.5° |
C11 | C12 | H122 | 109.0° | 109.5° |
C12 | C13 | C14 | 112.3° | 109.5° |
C13 | C12 | H121 | 109.0° | 109.4° |
C13 | C12 | H122 | 109.0° | 109.4° |
C12 | C13 | H131 | 108.8° | 109.5° |
C12 | C13 | H132 | 108.8° | 109.5° |
C13 | C14 | C15 | 112.1° | 109.5° |
C14 | C13 | H131 | 108.8° | 109.5° |
C14 | C13 | H132 | 108.8° | 109.5° |
C13 | C14 | H141 | 108.8° | 109.5° |
C13 | C14 | H142 | 108.8° | 109.5° |
C15 | C14 | H141 | 108.8° | 109.5° |
C15 | C14 | H142 | 108.8° | 109.5° |
C14 | C15 | H151 | 109.5° | 109.5° |
C14 | C15 | H152 | 109.5° | 109.5° |
C14 | C15 | H153 | 109.4° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H71 | C7 | H72 | 109.5° | 109.5° |
H61C | C6 | H62C | 109.5° | 109.5° |
H51C | C5 | H52C | 109.5° | 109.5° |
H41C | C4 | H42C | 109.5° | 109.5° |
H31C | C3 | H32C | 109.4° | 109.5° |
H91C | C9 | H92C | 109.4° | 109.4° |
H101 | C10 | H102 | 109.5° | 109.5° |
H111 | C11 | H112 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.4° |
H141 | C14 | H142 | 109.5° | 109.5° |
H151 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.4° |
H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C19 | C18 | H191 | 120.2° | 120.1° |
O22 | C19 | C18 | H192 | 120.2° | 119.9° |
O22 | C19 | C18 | O20 | 135.2° | 65.0° |
O22 | C19 | C18 | C17 | 104.1° | 175.0° |
O22 | C19 | H191 | H192 | 119.3° | 120.0° |
O22 | C19 | C18 | H18 | 15.2° | 55.0° |
C19 | C18 | O20 | C17 | 122.8° | 120.0° |
C19 | C18 | O20 | H18 | 119.2° | 120.0° |
C19 | C18 | C17 | H18 | 119.2° | 120.0° |
C19 | C18 | C17 | O16 | 168.7° | 175.1° |
C18 | C19 | O22 | H22 | 180.0° | 180.0° |
C18 | C19 | H191 | H192 | 119.3° | 120.0° |
C19 | C18 | O20 | H20 | 180.0° | 60.0° |
C19 | C18 | C17 | H171 | 48.8° | 65.0° |
C19 | C18 | C17 | H172 | 71.4° | 55.0° |
O20 | C18 | C17 | H18 | 118.7° | 120.0° |
O20 | C18 | C17 | O16 | 46.6° | 65.0° |
O20 | C18 | C19 | H191 | 14.9° | 55.0° |
O20 | C18 | C19 | H192 | 104.6° | 175.0° |
O20 | C18 | C17 | H171 | 73.3° | 54.9° |
O20 | C18 | C17 | H172 | 166.5° | 175.0° |
C18 | C17 | O16 | H171 | 119.9° | 120.0° |
C18 | C17 | O16 | H172 | 119.9° | 120.0° |
C18 | C17 | O16 | C8 | 150.0° | 180.0° |
C17 | C18 | C19 | H191 | 135.7° | 64.9° |
C17 | C18 | C19 | H192 | 16.1° | 55.0° |
C17 | C18 | O20 | H20 | 57.1° | 60.0° |
C18 | C17 | H171 | H172 | 120.3° | 120.1° |
C17 | O16 | C8 | O15 | 161.1° | 0.0° |
C17 | O16 | C8 | C7 | 18.8° | 180.0° |
O16 | C17 | C18 | H18 | 72.1° | 55.0° |
O16 | C17 | H171 | H172 | 120.2° | 120.0° |
O16 | C8 | O15 | C7 | 179.9° | 180.0° |
O16 | C8 | C7 | C6 | 175.9° | 180.0° |
C8 | O16 | C17 | H171 | 90.0° | 60.0° |
C8 | O16 | C17 | H172 | 30.1° | 59.9° |
O16 | C8 | C7 | H71 | 55.6° | 60.0° |
O16 | C8 | C7 | H72 | 63.8° | 60.0° |
O15 | C8 | C7 | C6 | 4.2° | 0.0° |
O15 | C8 | C7 | H71 | 124.5° | 120.0° |
O15 | C8 | C7 | H72 | 116.1° | 120.0° |
C8 | C7 | C6 | H71 | 120.3° | 119.9° |
C8 | C7 | C6 | H72 | 120.3° | 120.0° |
C8 | C7 | C6 | C5 | 170.8° | 180.0° |
C8 | C7 | H71 | H72 | 119.1° | 120.0° |
C8 | C7 | C6 | H61C | 69.0° | 60.0° |
C8 | C7 | C6 | H62C | 50.5° | 59.9° |
C7 | C6 | C5 | H61C | 120.3° | 119.9° |
C7 | C6 | C5 | H62C | 120.2° | 120.0° |
C7 | C6 | C5 | C4 | 75.9° | 180.0° |
C6 | C7 | H71 | H72 | 119.1° | 120.1° |
C7 | C6 | H61C | H62C | 119.2° | 120.0° |
C7 | C6 | C5 | H51C | 163.6° | 60.1° |
C7 | C6 | C5 | H52C | 44.5° | 60.0° |
C6 | C5 | C4 | H51C | 120.5° | 120.0° |
C6 | C5 | C4 | H52C | 120.4° | 120.1° |
C6 | C5 | C4 | C3 | 160.4° | 180.0° |
C5 | C6 | C7 | H71 | 50.5° | 60.1° |
C5 | C6 | C7 | H72 | 68.9° | 60.0° |
C5 | C6 | H61C | H62C | 119.2° | 120.1° |
C6 | C5 | H51C | H52C | 118.6° | 120.1° |
C6 | C5 | C4 | H41C | 40.0° | 60.1° |
C6 | C5 | C4 | H42C | 79.2° | 60.0° |
C5 | C4 | C3 | H41C | 120.4° | 120.0° |
C5 | C4 | C3 | H42C | 120.4° | 120.0° |
C5 | C4 | C3 | C2 | 163.1° | 180.0° |
C4 | C5 | C6 | H61C | 44.3° | 60.1° |
C4 | C5 | C6 | H62C | 163.8° | 60.0° |
C4 | C5 | H51C | H52C | 118.6° | 120.0° |
C5 | C4 | H41C | H42C | 118.8° | 120.1° |
C5 | C4 | C3 | H31C | 43.2° | 60.0° |
C5 | C4 | C3 | H32C | 77.0° | 60.0° |
C4 | C3 | C2 | H31C | 119.9° | 119.9° |
C4 | C3 | C2 | H32C | 119.9° | 120.0° |
C4 | C3 | C2 | C1 | 161.3° | 127.6° |
C3 | C4 | C5 | H51C | 79.1° | 60.0° |
C3 | C4 | C5 | H52C | 40.0° | 59.9° |
C3 | C4 | H41C | H42C | 118.8° | 120.0° |
C4 | C3 | H31C | H32C | 120.3° | 120.0° |
C4 | C3 | C2 | H2 | 18.7° | 52.5° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | C9 | 0.2° | 7.5° |
C2 | C3 | C4 | H41C | 76.5° | 60.0° |
C2 | C3 | C4 | H42C | 42.7° | 60.0° |
C2 | C3 | H31C | H32C | 120.3° | 120.0° |
C3 | C2 | C1 | H1 | 179.8° | 172.5° |
C2 | C1 | C9 | H1 | 180.0° | 180.0° |
C2 | C1 | C9 | C10 | 172.1° | 126.3° |
C1 | C2 | C3 | H31C | 41.4° | 7.7° |
C1 | C2 | C3 | H32C | 78.7° | 112.4° |
C2 | C1 | C9 | H91C | 52.1° | 113.6° |
C2 | C1 | C9 | H92C | 67.9° | 6.4° |
C1 | C9 | C10 | H91C | 120.0° | 120.1° |
C1 | C9 | C10 | H92C | 120.0° | 120.0° |
C1 | C9 | C10 | C11 | 56.5° | 180.0° |
C9 | C1 | C2 | H2 | 179.8° | 172.4° |
C1 | C9 | H91C | H92C | 119.9° | 120.0° |
C1 | C9 | C10 | H101 | 176.8° | 60.0° |
C1 | C9 | C10 | H102 | 63.7° | 60.0° |
C9 | C10 | C11 | H101 | 120.2° | 120.0° |
C9 | C10 | C11 | H102 | 120.3° | 120.0° |
C9 | C10 | C11 | C12 | 177.3° | 180.0° |
C10 | C9 | C1 | H1 | 7.9° | 53.6° |
C10 | C9 | H91C | H92C | 119.9° | 120.0° |
C9 | C10 | H101 | H102 | 119.2° | 120.0° |
C9 | C10 | C11 | H111 | 56.8° | 60.0° |
C9 | C10 | C11 | H112 | 62.3° | 60.0° |
C10 | C11 | C12 | H111 | 120.4° | 120.0° |
C10 | C11 | C12 | H112 | 120.4° | 120.0° |
C10 | C11 | C12 | C13 | 110.3° | 180.0° |
C11 | C10 | C9 | H91C | 63.5° | 60.0° |
C11 | C10 | C9 | H92C | 176.6° | 60.0° |
C11 | C10 | H101 | H102 | 119.2° | 120.0° |
C10 | C11 | H111 | H112 | 118.7° | 120.0° |
C10 | C11 | C12 | H121 | 129.4° | 60.0° |
C10 | C11 | C12 | H122 | 10.1° | 60.0° |
C11 | C12 | C13 | H121 | 120.3° | 120.0° |
C11 | C12 | C13 | H122 | 120.3° | 120.0° |
C11 | C12 | C13 | C14 | 123.7° | 180.0° |
C12 | C11 | C10 | H101 | 62.5° | 60.0° |
C12 | C11 | C10 | H102 | 57.0° | 60.0° |
C12 | C11 | H111 | H112 | 118.7° | 120.0° |
C11 | C12 | H121 | H122 | 119.1° | 120.1° |
C11 | C12 | C13 | H131 | 115.8° | 60.0° |
C11 | C12 | C13 | H132 | 3.3° | 60.0° |
C12 | C13 | C14 | H131 | 120.4° | 120.0° |
C12 | C13 | C14 | H132 | 120.4° | 120.0° |
C12 | C13 | C14 | C15 | 66.3° | 180.0° |
C13 | C12 | C11 | H111 | 10.2° | 60.0° |
C13 | C12 | C11 | H112 | 129.3° | 60.0° |
C13 | C12 | H121 | H122 | 119.1° | 119.9° |
C12 | C13 | H131 | H132 | 118.7° | 120.0° |
C12 | C13 | C14 | H141 | 54.1° | 60.0° |
C12 | C13 | C14 | H142 | 173.3° | 60.0° |
C13 | C14 | C15 | H141 | 120.4° | 120.0° |
C13 | C14 | C15 | H142 | 120.4° | 120.0° |
C14 | C13 | C12 | H121 | 3.4° | 60.0° |
C14 | C13 | C12 | H122 | 115.9° | 60.0° |
C14 | C13 | H131 | H132 | 118.7° | 120.0° |
C13 | C14 | H141 | H142 | 118.8° | 120.0° |
C13 | C14 | C15 | H151 | 180.0° | 180.0° |
C13 | C14 | C15 | H152 | 60.0° | 60.0° |
C13 | C14 | C15 | H153 | 60.0° | 60.0° |
C15 | C14 | C13 | H131 | 173.2° | 59.9° |
C15 | C14 | C13 | H132 | 54.1° | 60.0° |
C15 | C14 | H141 | H142 | 118.8° | 120.0° |
C14 | C15 | H151 | H152 | 120.0° | 120.0° |
C14 | C15 | H151 | H153 | 120.0° | 120.0° |
C14 | C15 | H152 | H153 | 120.0° | 120.0° |
H22 | O22 | C19 | H191 | 59.8° | 59.9° |
H22 | O22 | C19 | H192 | 59.7° | 60.1° |
H191 | C19 | C18 | H18 | 105.0° | 175.1° |
H192 | C19 | C18 | H18 | 135.4° | 65.0° |
H18 | C18 | O20 | H20 | 60.8° | 180.0° |
H18 | C18 | C17 | H171 | 168.0° | 174.9° |
H18 | C18 | C17 | H172 | 47.8° | 65.0° |
H71 | C7 | C6 | H61C | 170.8° | 180.0° |
H71 | C7 | C6 | H62C | 69.8° | 60.0° |
H72 | C7 | C6 | H61C | 51.3° | 60.0° |
H72 | C7 | C6 | H62C | 170.8° | 180.0° |
H61C | C6 | C5 | H51C | 76.1° | 180.0° |
H61C | C6 | C5 | H52C | 164.8° | 60.0° |
H62C | C6 | C5 | H51C | 43.3° | 60.0° |
H62C | C6 | C5 | H52C | 75.7° | 180.0° |
H51C | C5 | C4 | H41C | 160.5° | 180.0° |
H51C | C5 | C4 | H42C | 41.3° | 60.0° |
H52C | C5 | C4 | H41C | 80.4° | 60.0° |
H52C | C5 | C4 | H42C | 160.4° | 180.0° |
H41C | C4 | C3 | H31C | 163.6° | 180.0° |
H41C | C4 | C3 | H32C | 43.4° | 60.0° |
H42C | C4 | C3 | H31C | 77.2° | 60.0° |
H42C | C4 | C3 | H32C | 162.6° | 180.0° |
H31C | C3 | C2 | H2 | 138.6° | 172.4° |
H32C | C3 | C2 | H2 | 101.2° | 67.5° |
H2 | C2 | C1 | H1 | 0.2° | 7.6° |
H1 | C1 | C9 | H91C | 127.9° | 66.4° |
H1 | C1 | C9 | H92C | 112.1° | 173.6° |
H91C | C9 | C10 | H101 | 56.7° | 179.9° |
H91C | C9 | C10 | H102 | 176.2° | 60.1° |
H92C | C9 | C10 | H101 | 63.2° | 60.0° |
H92C | C9 | C10 | H102 | 56.3° | 180.0° |
H101 | C10 | C11 | H111 | 177.1° | 180.0° |
H101 | C10 | C11 | H112 | 57.9° | 60.0° |
H102 | C10 | C11 | H111 | 63.4° | 60.0° |
H102 | C10 | C11 | H112 | 177.4° | 180.0° |
H111 | C11 | C12 | H121 | 110.2° | 180.0° |
H111 | C11 | C12 | H122 | 130.5° | 59.9° |
H112 | C11 | C12 | H121 | 9.0° | 60.0° |
H112 | C11 | C12 | H122 | 110.3° | 180.0° |
H121 | C12 | C13 | H131 | 123.8° | 180.0° |
H121 | C12 | C13 | H132 | 117.0° | 60.0° |
H122 | C12 | C13 | H131 | 4.5° | 60.0° |
H122 | C12 | C13 | H132 | 123.6° | 180.0° |
H131 | C13 | C14 | H141 | 66.4° | 179.9° |
H131 | C13 | C14 | H142 | 52.8° | 60.1° |
H132 | C13 | C14 | H141 | 174.5° | 60.0° |
H132 | C13 | C14 | H142 | 66.3° | 180.0° |
H141 | C14 | C15 | H151 | 59.6° | 60.0° |
H141 | C14 | C15 | H152 | 179.6° | NaN° |
H141 | C14 | C15 | H153 | 60.4° | 60.0° |
H142 | C14 | C15 | H151 | 59.6° | 60.0° |
H142 | C14 | C15 | H152 | 60.4° | 60.0° |
H142 | C14 | C15 | H153 | 179.6° | 180.0° |
H151 | C15 | H152 | H153 | 120.0° | 120.0° |