LNL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.34Å | 1.36Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | O2 | doub | 1.21Å | 1.24Å | |
C1 | C2 | sing | 1.51Å | 1.55Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.51Å | 1.50Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | C10 | doub | 1.31Å | 1.32Å | |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.51Å | 1.54Å | |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.51Å | 1.51Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | C13 | doub | 1.31Å | 1.32Å | |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | sing | 1.51Å | 1.52Å | |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | C15 | sing | 1.51Å | 1.52Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C15 | C16 | doub | 1.31Å | 1.33Å | |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | C17 | sing | 1.51Å | 1.50Å | |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C17 | H171 | sing | 1.09Å | 1.11Å | |
C17 | H172 | sing | 1.09Å | 1.12Å | |
C18 | H181 | sing | 1.09Å | 1.11Å | |
C18 | H182 | sing | 1.09Å | 1.12Å | |
C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | HO1 | 126.8° | 120.0° |
O1 | C1 | O2 | 126.8° | 120.0° |
O1 | C1 | C2 | 107.8° | 120.0° |
O2 | C1 | C2 | 125.0° | 120.0° |
C1 | C2 | C3 | 110.9° | 109.5° |
C1 | C2 | H21 | 111.7° | 109.5° |
C1 | C2 | H22 | 111.7° | 109.5° |
C3 | C2 | H21 | 111.7° | 109.4° |
C3 | C2 | H22 | 111.7° | 109.5° |
C2 | C3 | C4 | 114.3° | 109.5° |
C2 | C3 | H31 | 110.4° | 109.4° |
C2 | C3 | H32 | 110.5° | 109.4° |
H21 | C2 | H22 | 98.7° | 109.5° |
C4 | C3 | H31 | 110.4° | 109.4° |
C4 | C3 | H32 | 110.4° | 109.6° |
C3 | C4 | C5 | 111.1° | 109.5° |
C3 | C4 | H41 | 111.6° | 109.4° |
C3 | C4 | H42 | 111.6° | 109.5° |
H31 | C3 | H32 | 99.8° | 109.5° |
C5 | C4 | H41 | 111.6° | 109.5° |
C5 | C4 | H42 | 111.6° | 109.5° |
C4 | C5 | C6 | 110.2° | 109.5° |
C4 | C5 | H51 | 112.0° | 109.5° |
C4 | C5 | H52 | 111.9° | 109.5° |
H41 | C4 | H42 | 98.8° | 109.5° |
C6 | C5 | H51 | 111.9° | 109.4° |
C6 | C5 | H52 | 111.9° | 109.5° |
C5 | C6 | C7 | 114.9° | 109.6° |
C5 | C6 | H61 | 110.2° | 109.5° |
C5 | C6 | H62 | 110.2° | 109.5° |
H51 | C5 | H52 | 98.4° | 109.5° |
C7 | C6 | H61 | 110.2° | 109.4° |
C7 | C6 | H62 | 110.2° | 109.4° |
C6 | C7 | C8 | 113.4° | 109.5° |
C6 | C7 | H71 | 110.8° | 109.4° |
C6 | C7 | H72 | 110.8° | 109.4° |
H61 | C6 | H62 | 100.0° | 109.5° |
C8 | C7 | H71 | 110.8° | 109.5° |
C8 | C7 | H72 | 110.8° | 109.5° |
C7 | C8 | C9 | 114.7° | 109.5° |
C7 | C8 | H81 | 110.3° | 109.5° |
C7 | C8 | H82 | 110.3° | 109.4° |
H71 | C7 | H72 | 99.4° | 109.5° |
C9 | C8 | H81 | 110.3° | 109.4° |
C9 | C8 | H82 | 110.3° | 109.5° |
C8 | C9 | C10 | 119.9° | 120.0° |
C8 | C9 | H9 | 126.3° | 120.0° |
H81 | C8 | H82 | 100.0° | 109.5° |
C10 | C9 | H9 | 113.7° | 120.0° |
C9 | C10 | C11 | 121.2° | 120.0° |
C9 | C10 | H10 | 111.7° | 119.9° |
C11 | C10 | H10 | 127.1° | 120.0° |
C10 | C11 | C12 | 102.9° | 109.4° |
C10 | C11 | H111 | 114.7° | 109.5° |
C10 | C11 | H112 | 114.7° | 109.5° |
C12 | C11 | H111 | 114.7° | 109.5° |
C12 | C11 | H112 | 114.7° | 109.4° |
C11 | C12 | C13 | 121.8° | 120.0° |
C11 | C12 | H12 | 126.2° | 120.0° |
H111 | C11 | H112 | 95.8° | 109.5° |
C13 | C12 | H12 | 112.0° | 120.0° |
C12 | C13 | C14 | 121.9° | 120.0° |
C12 | C13 | H13 | 111.7° | 120.0° |
C14 | C13 | H13 | 126.5° | 120.0° |
C13 | C14 | C15 | 96.3° | 109.4° |
C13 | C14 | H141 | 117.3° | 109.4° |
C13 | C14 | H142 | 117.3° | 109.5° |
C15 | C14 | H141 | 117.3° | 109.5° |
C15 | C14 | H142 | 117.3° | 109.5° |
C14 | C15 | C16 | 122.6° | 120.0° |
C14 | C15 | H15 | 125.7° | 120.0° |
H141 | C14 | H142 | 93.0° | 109.6° |
C16 | C15 | H15 | 111.7° | 120.0° |
C15 | C16 | C17 | 122.6° | 120.0° |
C15 | C16 | H16 | 112.1° | 119.9° |
C17 | C16 | H16 | 125.2° | 120.0° |
C16 | C17 | C18 | 107.7° | 109.5° |
C16 | C17 | H171 | 112.8° | 109.5° |
C16 | C17 | H172 | 112.8° | 109.5° |
C18 | C17 | H171 | 112.9° | 109.4° |
C18 | C17 | H172 | 112.9° | 109.5° |
C17 | C18 | H181 | 107.7° | 109.5° |
C17 | C18 | H182 | 112.8° | 109.5° |
C17 | C18 | H183 | 112.9° | 109.4° |
H171 | C17 | H172 | 97.6° | 109.5° |
H181 | C18 | H182 | 112.8° | 109.5° |
H181 | C18 | H183 | 112.9° | 109.4° |
H182 | C18 | H183 | 97.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 171.3° | 179.9° |
O1 | C1 | C2 | C3 | 129.5° | 180.0° |
O1 | C1 | C2 | H21 | 4.3° | 60.1° |
O1 | C1 | C2 | H22 | 105.2° | 60.0° |
HO1 | O1 | C1 | O2 | 180.0° | 0.1° |
HO1 | O1 | C1 | C2 | 7.5° | 180.0° |
O2 | C1 | C2 | C3 | 57.8° | 0.0° |
O2 | C1 | C2 | H21 | 177.0° | 120.0° |
O2 | C1 | C2 | H22 | 67.5° | 120.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.2° | 120.0° |
C1 | C2 | H21 | H22 | 117.6° | 120.0° |
C1 | C2 | C3 | C4 | 98.8° | 180.0° |
C1 | C2 | C3 | H31 | 26.4° | 60.0° |
C1 | C2 | C3 | H32 | 135.9° | 59.9° |
C3 | C2 | H21 | H22 | 117.6° | 120.0° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 116.3° | 119.9° |
C2 | C3 | C4 | C5 | 134.5° | 180.0° |
C2 | C3 | C4 | H41 | 100.3° | 60.0° |
C2 | C3 | C4 | H42 | 9.2° | 59.9° |
H21 | C2 | C3 | C4 | 136.0° | 60.0° |
H21 | C2 | C3 | H31 | 98.8° | 180.0° |
H21 | C2 | C3 | H32 | 10.7° | 60.1° |
H22 | C2 | C3 | C4 | 26.4° | 59.9° |
H22 | C2 | C3 | H31 | 151.7° | 60.0° |
H22 | C2 | C3 | H32 | 98.8° | 179.9° |
C4 | C3 | H31 | H32 | 116.3° | 120.1° |
C3 | C4 | C5 | H41 | 125.3° | 119.9° |
C3 | C4 | C5 | H42 | 125.3° | 120.1° |
C3 | C4 | H41 | H42 | 117.5° | 120.0° |
C3 | C4 | C5 | C6 | 12.5° | 180.0° |
C3 | C4 | C5 | H51 | 137.8° | 60.1° |
C3 | C4 | C5 | H52 | 112.8° | 59.9° |
H31 | C3 | C4 | C5 | 9.2° | 60.1° |
H31 | C3 | C4 | H41 | 134.5° | 180.0° |
H31 | C3 | C4 | H42 | 116.0° | 60.0° |
H32 | C3 | C4 | C5 | 100.2° | 60.0° |
H32 | C3 | C4 | H41 | 25.0° | 60.0° |
H32 | C3 | C4 | H42 | 134.5° | 180.0° |
C5 | C4 | H41 | H42 | 117.5° | 120.0° |
C4 | C5 | C6 | H51 | 125.3° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.1° |
C4 | C5 | H51 | H52 | 117.8° | 120.0° |
C4 | C5 | C6 | C7 | 153.6° | 180.0° |
C4 | C5 | C6 | H61 | 28.4° | 60.0° |
C4 | C5 | C6 | H62 | 81.1° | 60.0° |
H41 | C4 | C5 | C6 | 112.8° | 60.1° |
H41 | C4 | C5 | H51 | 12.5° | 180.0° |
H41 | C4 | C5 | H52 | 122.0° | 60.0° |
H42 | C4 | C5 | C6 | 137.8° | 59.9° |
H42 | C4 | C5 | H51 | 96.9° | 60.0° |
H42 | C4 | C5 | H52 | 12.5° | 180.0° |
C6 | C5 | H51 | H52 | 117.8° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.0° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 116.1° | 120.0° |
C5 | C6 | C7 | C8 | 127.3° | 180.0° |
C5 | C6 | C7 | H71 | 2.0° | 60.0° |
C5 | C6 | C7 | H72 | 107.4° | 60.0° |
H51 | C5 | C6 | C7 | 81.1° | 60.0° |
H51 | C5 | C6 | H61 | 153.7° | 180.0° |
H51 | C5 | C6 | H62 | 44.2° | 60.0° |
H52 | C5 | C6 | C7 | 28.3° | 60.0° |
H52 | C5 | C6 | H61 | 96.9° | 60.0° |
H52 | C5 | C6 | H62 | 153.6° | 180.0° |
C7 | C6 | H61 | H62 | 116.0° | 119.9° |
C6 | C7 | C8 | H71 | 125.3° | 120.0° |
C6 | C7 | C8 | H72 | 125.3° | 120.0° |
C6 | C7 | H71 | H72 | 116.6° | 119.9° |
C6 | C7 | C8 | C9 | 84.7° | 180.0° |
C6 | C7 | C8 | H81 | 40.6° | 60.0° |
C6 | C7 | C8 | H82 | 150.1° | 60.0° |
H61 | C6 | C7 | C8 | 107.4° | 60.0° |
H61 | C6 | C7 | H71 | 127.3° | NaN° |
H61 | C6 | C7 | H72 | 17.9° | 60.0° |
H62 | C6 | C7 | C8 | 2.1° | 60.0° |
H62 | C6 | C7 | H71 | 123.2° | 60.0° |
H62 | C6 | C7 | H72 | 127.4° | 180.0° |
C8 | C7 | H71 | H72 | 116.6° | 120.0° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.2° | 120.0° |
C7 | C8 | H81 | H82 | 116.1° | 120.0° |
C7 | C8 | C9 | C10 | 179.5° | 126.9° |
C7 | C8 | C9 | H9 | 0.5° | 53.0° |
H71 | C7 | C8 | C9 | 150.0° | 60.0° |
H71 | C7 | C8 | H81 | 84.7° | 180.0° |
H71 | C7 | C8 | H82 | 24.8° | 60.0° |
H72 | C7 | C8 | C9 | 40.6° | 60.0° |
H72 | C7 | C8 | H81 | 166.0° | 60.0° |
H72 | C7 | C8 | H82 | 84.6° | 180.0° |
C9 | C8 | H81 | H82 | 116.1° | 120.0° |
C8 | C9 | C10 | H9 | 179.9° | 179.9° |
C8 | C9 | C10 | C11 | 0.7° | 5.2° |
C8 | C9 | C10 | H10 | 179.4° | 174.7° |
H81 | C8 | C9 | C10 | 55.2° | 113.1° |
H81 | C8 | C9 | H9 | 124.8° | 67.0° |
H82 | C8 | C9 | C10 | 54.2° | 6.9° |
H82 | C8 | C9 | H9 | 125.7° | 173.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 171.8° | 126.9° |
C9 | C10 | C11 | H111 | 63.0° | 6.9° |
C9 | C10 | C11 | H112 | 46.5° | 113.1° |
H9 | C9 | C10 | C11 | 179.3° | 174.8° |
H9 | C9 | C10 | H10 | 0.7° | 5.2° |
C10 | C11 | C12 | H111 | 125.3° | 120.0° |
C10 | C11 | C12 | H112 | 125.2° | 120.1° |
C10 | C11 | H111 | H112 | 120.6° | 120.1° |
C10 | C11 | C12 | C13 | 118.4° | 127.8° |
C10 | C11 | C12 | H12 | 61.6° | 52.2° |
H10 | C10 | C11 | C12 | 8.2° | 53.1° |
H10 | C10 | C11 | H111 | 117.1° | 173.1° |
H10 | C10 | C11 | H112 | 133.4° | 66.9° |
C12 | C11 | H111 | H112 | 120.6° | 120.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 27.3° | 7.5° |
C11 | C12 | C13 | H13 | 152.8° | 172.5° |
H111 | C11 | C12 | C13 | 6.9° | 112.2° |
H111 | C11 | C12 | H12 | 173.1° | 67.7° |
H112 | C11 | C12 | C13 | 116.3° | 7.7° |
H112 | C11 | C12 | H12 | 63.6° | 172.3° |
C12 | C13 | C14 | H13 | 179.9° | 180.0° |
C12 | C13 | C14 | C15 | 102.1° | 127.2° |
C12 | C13 | C14 | H141 | 132.7° | 7.3° |
C12 | C13 | C14 | H142 | 23.2° | 112.8° |
H12 | C12 | C13 | C14 | 152.7° | 172.5° |
H12 | C12 | C13 | H13 | 27.2° | 7.6° |
C13 | C14 | C15 | H141 | 125.3° | 119.9° |
C13 | C14 | C15 | H142 | 125.3° | 120.0° |
C13 | C14 | H141 | H142 | 123.0° | 120.0° |
C13 | C14 | C15 | C16 | 121.8° | 127.8° |
C13 | C14 | C15 | H15 | 58.2° | 52.3° |
H13 | C13 | C14 | C15 | 77.9° | 52.8° |
H13 | C13 | C14 | H141 | 47.4° | 172.7° |
H13 | C13 | C14 | H142 | 156.9° | 67.1° |
C15 | C14 | H141 | H142 | 122.9° | 120.1° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 25.7° | 7.5° |
C14 | C15 | C16 | H16 | 154.4° | 172.5° |
H141 | C14 | C15 | C16 | 3.5° | 112.3° |
H141 | C14 | C15 | H15 | 176.5° | 67.6° |
H142 | C14 | C15 | C16 | 113.0° | 7.9° |
H142 | C14 | C15 | H15 | 67.0° | 172.2° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 169.7° | 127.2° |
C15 | C16 | C17 | H171 | 44.4° | 7.2° |
C15 | C16 | C17 | H172 | 65.1° | 112.8° |
H15 | C15 | C16 | C17 | 154.4° | 172.4° |
H15 | C15 | C16 | H16 | 25.6° | 7.6° |
C16 | C17 | C18 | H171 | 125.3° | 120.0° |
C16 | C17 | C18 | H172 | 125.2° | 120.0° |
C16 | C17 | H171 | H172 | 118.7° | 120.0° |
C16 | C17 | C18 | H181 | 180.0° | 180.0° |
C16 | C17 | C18 | H182 | 54.7° | 60.0° |
C16 | C17 | C18 | H183 | 54.7° | 60.1° |
H16 | C16 | C17 | C18 | 10.4° | 52.8° |
H16 | C16 | C17 | H171 | 135.7° | 172.8° |
H16 | C16 | C17 | H172 | 114.9° | 67.2° |
C18 | C17 | H171 | H172 | 118.8° | 120.0° |
C17 | C18 | H181 | H182 | 125.2° | 120.0° |
C17 | C18 | H181 | H183 | 125.3° | 119.9° |
C17 | C18 | H182 | H183 | 118.8° | 120.0° |
H171 | C17 | C18 | H181 | 54.8° | 60.0° |
H171 | C17 | C18 | H182 | 180.0° | 60.0° |
H171 | C17 | C18 | H183 | 70.6° | 180.0° |
H172 | C17 | C18 | H181 | 54.7° | 60.0° |
H172 | C17 | C18 | H182 | 70.5° | NaN° |
H172 | C17 | C18 | H183 | 179.9° | 59.9° |
H181 | C18 | H182 | H183 | 118.8° | 120.0° |