11O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C1 | O19 | doub | 1.21Å | 1.22Å | |
C1 | O20 | sing | 1.34Å | 1.36Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.54Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.51Å | 1.52Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | C10 | doub | 1.31Å | 1.34Å | |
C9 | H91 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C10 | H101 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C11 | O21 | sing | 1.43Å | 1.44Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C12 | C13 | sing | 1.53Å | 1.50Å | |
C12 | O22 | sing | 1.43Å | 1.46Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C13 | O22 | sing | 1.43Å | 1.45Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C15 | C16 | sing | 1.53Å | 1.54Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C16 | C17 | sing | 1.53Å | 1.54Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.11Å | |
C17 | C18 | sing | 1.53Å | 1.54Å | |
C17 | H171 | sing | 1.09Å | 1.12Å | |
C17 | H172 | sing | 1.09Å | 1.11Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C18 | H183 | sing | 1.09Å | 1.11Å | |
O20 | H2O1 | sing | 0.97Å | 0.95Å | |
O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O19 | 124.0° | 119.9° |
C2 | C1 | O20 | 112.5° | 120.0° |
C1 | C2 | C3 | 114.0° | 109.5° |
C1 | C2 | H21 | 110.6° | 109.5° |
C1 | C2 | H22 | 110.6° | 109.6° |
O19 | C1 | O20 | 123.6° | 120.0° |
C1 | O20 | H2O1 | 112.5° | 120.0° |
C3 | C2 | H21 | 110.5° | 109.4° |
C3 | C2 | H22 | 110.6° | 109.4° |
C2 | C3 | C4 | 112.1° | 109.5° |
C2 | C3 | H31 | 111.3° | 109.4° |
C2 | C3 | H32 | 111.3° | 109.5° |
H21 | C2 | H22 | 99.8° | 109.4° |
C4 | C3 | H31 | 111.2° | 109.5° |
C4 | C3 | H32 | 111.2° | 109.5° |
C3 | C4 | C5 | 112.1° | 109.5° |
C3 | C4 | H41 | 111.3° | 109.5° |
C3 | C4 | H42 | 111.3° | 109.5° |
H31 | C3 | H32 | 99.1° | 109.5° |
C5 | C4 | H41 | 111.2° | 109.5° |
C5 | C4 | H42 | 111.2° | 109.5° |
C4 | C5 | C6 | 112.2° | 109.5° |
C4 | C5 | H51 | 111.2° | 109.5° |
C4 | C5 | H52 | 111.2° | 109.5° |
H41 | C4 | H42 | 99.1° | 109.4° |
C6 | C5 | H51 | 111.2° | 109.4° |
C6 | C5 | H52 | 111.2° | 109.5° |
C5 | C6 | C7 | 112.2° | 109.4° |
C5 | C6 | H61 | 111.2° | 109.4° |
C5 | C6 | H62 | 111.2° | 109.5° |
H51 | C5 | H52 | 99.2° | 109.5° |
C7 | C6 | H61 | 111.2° | 109.4° |
C7 | C6 | H62 | 111.2° | 109.5° |
C6 | C7 | C8 | 112.4° | 109.5° |
C6 | C7 | H71 | 111.1° | 109.5° |
C6 | C7 | H72 | 111.1° | 109.5° |
H61 | C6 | H62 | 99.1° | 109.5° |
C8 | C7 | H71 | 111.2° | 109.5° |
C8 | C7 | H72 | 111.1° | 109.5° |
C7 | C8 | C9 | 112.4° | 109.4° |
C7 | C8 | H81 | 111.1° | 109.5° |
C7 | C8 | H82 | 111.1° | 109.4° |
H71 | C7 | H72 | 99.2° | 109.4° |
C9 | C8 | H81 | 111.2° | 109.5° |
C9 | C8 | H82 | 111.1° | 109.5° |
C8 | C9 | C10 | 126.2° | 120.0° |
C8 | C9 | H91 | 123.8° | 120.0° |
H81 | C8 | H82 | 99.2° | 109.5° |
C10 | C9 | H91 | 110.0° | 120.0° |
C9 | C10 | C11 | 128.1° | 120.0° |
C9 | C10 | H101 | 108.6° | 120.0° |
C11 | C10 | H101 | 123.2° | 120.0° |
C10 | C11 | C12 | 109.5° | 109.5° |
C10 | C11 | O21 | 108.3° | 109.4° |
C10 | C11 | H111 | 110.3° | 109.5° |
C12 | C11 | O21 | 109.5° | 109.4° |
C12 | C11 | H111 | 109.0° | 109.5° |
C11 | C12 | C13 | 114.1° | 117.8° |
C11 | C12 | O22 | 106.9° | 117.8° |
C11 | C12 | H121 | 100.7° | 115.7° |
O21 | C11 | H111 | 110.3° | 109.4° |
C11 | O21 | H211 | 108.2° | 106.8° |
C13 | C12 | O22 | 58.6° | 57.6° |
C13 | C12 | H121 | 133.2° | 117.7° |
C12 | C13 | C14 | 119.8° | 117.8° |
C12 | C13 | O22 | 59.1° | 57.7° |
C12 | C13 | H131 | 132.3° | 117.8° |
O22 | C12 | H121 | 139.2° | 117.7° |
C12 | O22 | C13 | 62.3° | 64.7° |
C14 | C13 | O22 | 112.2° | 117.7° |
C14 | C13 | H131 | 94.8° | 115.8° |
C13 | C14 | C15 | 112.3° | 109.5° |
C13 | C14 | H141 | 111.2° | 109.6° |
C13 | C14 | H142 | 111.2° | 109.4° |
O22 | C13 | H131 | 138.8° | 117.7° |
C15 | C14 | H141 | 111.1° | 109.5° |
C15 | C14 | H142 | 111.1° | 109.4° |
C14 | C15 | C16 | 112.2° | 109.6° |
C14 | C15 | H151 | 111.3° | 109.5° |
C14 | C15 | H152 | 111.2° | 109.4° |
H141 | C14 | H142 | 99.2° | 109.4° |
C16 | C15 | H151 | 111.2° | 109.5° |
C16 | C15 | H152 | 111.2° | 109.5° |
C15 | C16 | C17 | 112.2° | 109.6° |
C15 | C16 | H161 | 111.3° | 109.5° |
C15 | C16 | H162 | 111.2° | 109.4° |
H151 | C15 | H152 | 99.1° | 109.4° |
C17 | C16 | H161 | 111.2° | 109.4° |
C17 | C16 | H162 | 111.2° | 109.5° |
C16 | C17 | C18 | 111.8° | 109.5° |
C16 | C17 | H171 | 111.4° | 109.4° |
C16 | C17 | H172 | 111.4° | 109.5° |
H161 | C16 | H162 | 99.1° | 109.5° |
C18 | C17 | H171 | 111.3° | 109.5° |
C18 | C17 | H172 | 111.3° | 109.5° |
C17 | C18 | H181 | 111.8° | 109.5° |
C17 | C18 | H182 | 111.4° | 109.5° |
C17 | C18 | H183 | 111.4° | 109.5° |
H171 | C17 | H172 | 99.0° | 109.5° |
H181 | C18 | H182 | 111.3° | 109.5° |
H181 | C18 | H183 | 111.3° | 109.4° |
H182 | C18 | H183 | 99.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O19 | O20 | 179.7° | 180.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.1° |
C1 | C2 | H21 | H22 | 116.5° | 120.0° |
C1 | C2 | C3 | C4 | 118.5° | 180.0° |
C1 | C2 | C3 | H31 | 116.3° | 60.0° |
C1 | C2 | C3 | H32 | 6.7° | 59.9° |
C2 | C1 | O20 | H2O1 | 180.0° | 180.0° |
O19 | C1 | C2 | C3 | 119.7° | 0.0° |
O19 | C1 | C2 | H21 | 115.1° | 120.0° |
O19 | C1 | C2 | H22 | 5.5° | 120.0° |
O19 | C1 | O20 | H2O1 | 0.3° | 0.0° |
O20 | C1 | C2 | C3 | 60.5° | 180.0° |
O20 | C1 | C2 | H21 | 64.7° | 60.0° |
O20 | C1 | C2 | H22 | 174.2° | 59.9° |
C3 | C2 | H21 | H22 | 116.4° | 119.9° |
C2 | C3 | C4 | H31 | 125.3° | 120.0° |
C2 | C3 | C4 | H32 | 125.2° | 120.0° |
C2 | C3 | H31 | H32 | 117.2° | 120.0° |
C2 | C3 | C4 | C5 | 138.1° | 180.0° |
C2 | C3 | C4 | H41 | 96.6° | 60.0° |
C2 | C3 | C4 | H42 | 12.8° | 60.0° |
H21 | C2 | C3 | C4 | 6.8° | 59.9° |
H21 | C2 | C3 | H31 | 118.5° | 179.9° |
H21 | C2 | C3 | H32 | 132.0° | 60.1° |
H22 | C2 | C3 | C4 | 116.3° | 59.9° |
H22 | C2 | C3 | H31 | 9.0° | 60.1° |
H22 | C2 | C3 | H32 | 118.5° | 179.9° |
C4 | C3 | H31 | H32 | 117.1° | 120.0° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 117.1° | 120.0° |
C3 | C4 | C5 | C6 | 152.0° | 179.9° |
C3 | C4 | C5 | H51 | 82.7° | 60.0° |
C3 | C4 | C5 | H52 | 26.8° | 60.0° |
H31 | C3 | C4 | C5 | 12.8° | 60.0° |
H31 | C3 | C4 | H41 | 138.1° | 180.0° |
H31 | C3 | C4 | H42 | 112.5° | 60.0° |
H32 | C3 | C4 | C5 | 96.7° | 60.0° |
H32 | C3 | C4 | H41 | 28.6° | 60.0° |
H32 | C3 | C4 | H42 | 138.0° | 180.0° |
C5 | C4 | H41 | H42 | 117.1° | 120.0° |
C4 | C5 | C6 | H51 | 125.3° | 119.9° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 117.1° | 120.0° |
C4 | C5 | C6 | C7 | 148.9° | 180.0° |
C4 | C5 | C6 | H61 | 85.8° | 60.1° |
C4 | C5 | C6 | H62 | 23.6° | 60.0° |
H41 | C4 | C5 | C6 | 26.8° | 60.0° |
H41 | C4 | C5 | H51 | 152.0° | 180.0° |
H41 | C4 | C5 | H52 | 98.5° | 60.0° |
H42 | C4 | C5 | C6 | 82.7° | 59.9° |
H42 | C4 | C5 | H51 | 42.5° | 60.0° |
H42 | C4 | C5 | H52 | 152.1° | 180.0° |
C6 | C5 | H51 | H52 | 117.1° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 119.9° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.1° | 120.1° |
C5 | C6 | C7 | C8 | 141.2° | 179.9° |
C5 | C6 | C7 | H71 | 93.6° | 60.0° |
C5 | C6 | C7 | H72 | 15.9° | 59.9° |
H51 | C5 | C6 | C7 | 23.6° | 60.1° |
H51 | C5 | C6 | H61 | 148.9° | 180.0° |
H51 | C5 | C6 | H62 | 101.6° | 59.9° |
H52 | C5 | C6 | C7 | 85.9° | 60.0° |
H52 | C5 | C6 | H61 | 39.4° | 60.0° |
H52 | C5 | C6 | H62 | 148.9° | 180.0° |
C7 | C6 | H61 | H62 | 117.1° | 120.0° |
C6 | C7 | C8 | H71 | 125.2° | 120.0° |
C6 | C7 | C8 | H72 | 125.3° | 120.0° |
C6 | C7 | H71 | H72 | 117.0° | 120.0° |
C6 | C7 | C8 | C9 | 173.2° | 180.0° |
C6 | C7 | C8 | H81 | 47.9° | 60.0° |
C6 | C7 | C8 | H82 | 61.5° | 60.0° |
H61 | C6 | C7 | C8 | 15.9° | 60.0° |
H61 | C6 | C7 | H71 | 141.2° | 180.0° |
H61 | C6 | C7 | H72 | 109.4° | 60.0° |
H62 | C6 | C7 | C8 | 93.5° | 60.0° |
H62 | C6 | C7 | H71 | 31.7° | 60.0° |
H62 | C6 | C7 | H72 | 141.2° | 180.0° |
C8 | C7 | H71 | H72 | 117.0° | 120.0° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.3° | 119.9° |
C7 | C8 | H81 | H82 | 117.0° | 119.9° |
C7 | C8 | C9 | C10 | 162.5° | 127.1° |
C7 | C8 | C9 | H91 | 17.5° | 53.0° |
H71 | C7 | C8 | C9 | 61.5° | 59.9° |
H71 | C7 | C8 | H81 | 173.2° | 180.0° |
H71 | C7 | C8 | H82 | 63.8° | 60.1° |
H72 | C7 | C8 | C9 | 48.0° | 60.0° |
H72 | C7 | C8 | H81 | 77.3° | 60.0° |
H72 | C7 | C8 | H82 | 173.3° | 180.0° |
C9 | C8 | H81 | H82 | 117.0° | 120.1° |
C8 | C9 | C10 | H91 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 9.6° | 7.3° |
C8 | C9 | C10 | H101 | 170.3° | 172.8° |
H81 | C8 | C9 | C10 | 37.3° | 112.9° |
H81 | C8 | C9 | H91 | 142.7° | 67.0° |
H82 | C8 | C9 | C10 | 72.2° | 7.1° |
H82 | C8 | C9 | H91 | 107.8° | 173.0° |
C9 | C10 | C11 | H101 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 123.0° | 127.1° |
C9 | C10 | C11 | O21 | 117.7° | 112.9° |
C9 | C10 | C11 | H111 | 3.0° | 7.0° |
H91 | C9 | C10 | C11 | 170.4° | 172.6° |
H91 | C9 | C10 | H101 | 9.7° | 7.3° |
C10 | C11 | C12 | O21 | 118.6° | 119.9° |
C10 | C11 | C12 | H111 | 120.7° | 120.1° |
C10 | C11 | O21 | H111 | 120.7° | 120.0° |
C10 | C11 | C12 | C13 | 147.8° | 177.4° |
C10 | C11 | C12 | O22 | 149.7° | 111.4° |
C10 | C11 | C12 | H121 | 0.1° | 35.6° |
C10 | C11 | O21 | H211 | 180.0° | 60.0° |
H101 | C10 | C11 | C12 | 57.0° | 52.8° |
H101 | C10 | C11 | O21 | 62.4° | 67.1° |
H101 | C10 | C11 | H111 | 176.9° | 172.9° |
C12 | C11 | O21 | H111 | 119.9° | 120.0° |
C11 | C12 | C13 | O22 | 95.7° | 106.9° |
C11 | C12 | C13 | H121 | 134.2° | 146.3° |
C11 | C12 | O22 | H121 | 130.4° | 146.3° |
C11 | C12 | C13 | C14 | 164.8° | 146.4° |
C11 | C12 | C13 | H131 | 34.2° | 0.1° |
C12 | C11 | O21 | H211 | 60.7° | 60.0° |
O21 | C11 | C12 | C13 | 93.6° | 57.5° |
O21 | C11 | C12 | O22 | 31.1° | 8.6° |
O21 | C11 | C12 | H121 | 118.5° | 155.5° |
H111 | C11 | C12 | C13 | 27.1° | 62.5° |
H111 | C11 | C12 | O22 | 89.6° | 128.5° |
H111 | C11 | C12 | H121 | 120.8° | 84.5° |
H111 | C11 | O21 | H211 | 59.3° | 180.0° |
C13 | C12 | O22 | H121 | 121.3° | 106.8° |
C12 | C13 | C14 | O22 | 66.1° | 66.1° |
C12 | C13 | C14 | H131 | 145.7° | 147.1° |
C12 | C13 | O22 | H131 | 120.6° | 106.9° |
C12 | C13 | C14 | C15 | 154.5° | 178.6° |
C12 | C13 | C14 | H141 | 29.3° | 58.5° |
C12 | C13 | C14 | H142 | 80.3° | 61.5° |
H121 | C12 | C13 | C14 | 30.5° | 0.1° |
H121 | C12 | C13 | H131 | 100.0° | 146.4° |
C14 | C13 | O22 | H131 | 127.0° | 146.2° |
C13 | C14 | C15 | H141 | 125.2° | 120.2° |
C13 | C14 | C15 | H142 | 125.3° | 119.9° |
C13 | C14 | H141 | H142 | 117.1° | 119.9° |
C13 | C14 | C15 | C16 | 164.5° | 179.9° |
C13 | C14 | C15 | H151 | 39.2° | 59.8° |
C13 | C14 | C15 | H152 | 70.2° | 60.0° |
O22 | C13 | C14 | C15 | 139.4° | 112.5° |
O22 | C13 | C14 | H141 | 95.4° | 7.6° |
O22 | C13 | C14 | H142 | 14.2° | 127.5° |
H131 | C13 | C14 | C15 | 8.8° | 34.3° |
H131 | C13 | C14 | H141 | 116.4° | 154.4° |
H131 | C13 | C14 | H142 | 134.0° | 85.7° |
C15 | C14 | H141 | H142 | 117.0° | 119.9° |
C14 | C15 | C16 | H151 | 125.3° | 120.1° |
C14 | C15 | C16 | H152 | 125.3° | 120.0° |
C14 | C15 | H151 | H152 | 117.1° | 119.9° |
C14 | C15 | C16 | C17 | 160.0° | 180.0° |
C14 | C15 | C16 | H161 | 34.7° | 60.0° |
C14 | C15 | C16 | H162 | 74.8° | 60.0° |
H141 | C14 | C15 | C16 | 70.3° | 59.9° |
H141 | C14 | C15 | H151 | 164.5° | 180.0° |
H141 | C14 | C15 | H152 | 55.0° | 60.1° |
H142 | C14 | C15 | C16 | 39.2° | 60.0° |
H142 | C14 | C15 | H151 | 86.0° | 60.1° |
H142 | C14 | C15 | H152 | 164.5° | 180.0° |
C16 | C15 | H151 | H152 | 117.1° | 120.0° |
C15 | C16 | C17 | H161 | 125.3° | 120.0° |
C15 | C16 | C17 | H162 | 125.3° | 120.0° |
C15 | C16 | H161 | H162 | 117.1° | 120.0° |
C15 | C16 | C17 | C18 | 176.0° | 180.0° |
C15 | C16 | C17 | H171 | 58.8° | 60.0° |
C15 | C16 | C17 | H172 | 50.7° | 60.0° |
H151 | C15 | C16 | C17 | 74.7° | 59.9° |
H151 | C15 | C16 | H161 | 160.0° | 180.0° |
H151 | C15 | C16 | H162 | 50.5° | 60.1° |
H152 | C15 | C16 | C17 | 34.7° | 60.0° |
H152 | C15 | C16 | H161 | 90.6° | 60.0° |
H152 | C15 | C16 | H162 | 159.9° | 180.0° |
C17 | C16 | H161 | H162 | 117.1° | 120.0° |
C16 | C17 | C18 | H171 | 125.3° | 120.0° |
C16 | C17 | C18 | H172 | 125.3° | 120.0° |
C16 | C17 | H171 | H172 | 117.3° | 120.0° |
C16 | C17 | C18 | H181 | 180.0° | 179.9° |
C16 | C17 | C18 | H182 | 54.8° | 60.0° |
C16 | C17 | C18 | H183 | 54.8° | 60.0° |
H161 | C16 | C17 | C18 | 50.7° | 60.0° |
H161 | C16 | C17 | H171 | 176.0° | NaN° |
H161 | C16 | C17 | H172 | 74.6° | 60.0° |
H162 | C16 | C17 | C18 | 58.8° | 60.0° |
H162 | C16 | C17 | H171 | 66.5° | 60.0° |
H162 | C16 | C17 | H172 | 176.0° | 180.0° |
C18 | C17 | H171 | H172 | 117.2° | 120.0° |
C17 | C18 | H181 | H182 | 125.3° | 120.1° |
C17 | C18 | H181 | H183 | 125.3° | 120.0° |
C17 | C18 | H182 | H183 | 117.3° | 120.0° |
H171 | C17 | C18 | H181 | 54.7° | 60.1° |
H171 | C17 | C18 | H182 | 179.9° | 60.0° |
H171 | C17 | C18 | H183 | 70.6° | 180.0° |
H172 | C17 | C18 | H181 | 54.7° | 59.9° |
H172 | C17 | C18 | H182 | 70.6° | 180.0° |
H172 | C17 | C18 | H183 | 179.9° | 60.0° |
H181 | C18 | H182 | H183 | 117.2° | 119.9° |