ELD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N1 | sing | 1.35Å | 1.34Å | |
C1 | O2 | doub | 1.21Å | 1.27Å | |
C1 | C2 | sing | 1.51Å | 1.56Å | |
N1 | HN11 | sing | 0.97Å | 1.02Å | |
N1 | HN12 | sing | 0.97Å | 1.02Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
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 | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.54Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.55Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
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 | 1.33Å | |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.51Å | 1.49Å | |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | C13 | sing | 1.53Å | 1.50Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
C15 | C16 | sing | 1.53Å | 1.55Å | |
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 | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C17 | C18 | sing | 1.53Å | 1.55Å | |
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 | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C1 | O2 | 122.3° | 120.0° |
N1 | C1 | C2 | 117.1° | 120.0° |
C1 | N1 | HN11 | 122.3° | 120.0° |
C1 | N1 | HN12 | 117.1° | 120.0° |
O2 | C1 | C2 | 104.7° | 120.0° |
C1 | C2 | C3 | 109.7° | 109.5° |
C1 | C2 | H21 | 112.1° | 109.4° |
C1 | C2 | H22 | 112.1° | 109.5° |
HN11 | N1 | HN12 | 104.7° | 120.0° |
C3 | C2 | H21 | 112.1° | 109.5° |
C3 | C2 | H22 | 112.1° | 109.5° |
C2 | C3 | C4 | 99.9° | 109.5° |
C2 | C3 | H31 | 115.8° | 109.5° |
C2 | C3 | H32 | 115.9° | 109.5° |
H21 | C2 | H22 | 98.2° | 109.5° |
C4 | C3 | H31 | 115.9° | 109.4° |
C4 | C3 | H32 | 115.8° | 109.5° |
C3 | C4 | C5 | 115.2° | 109.5° |
C3 | C4 | H41 | 110.1° | 109.4° |
C3 | C4 | H42 | 110.1° | 109.5° |
H31 | C3 | H32 | 94.6° | 109.5° |
C5 | C4 | H41 | 110.1° | 109.4° |
C5 | C4 | H42 | 110.2° | 109.5° |
C4 | C5 | C6 | 101.9° | 109.4° |
C4 | C5 | H51 | 115.1° | 109.4° |
C4 | C5 | H52 | 115.1° | 109.5° |
H41 | C4 | H42 | 100.1° | 109.5° |
C6 | C5 | H51 | 115.1° | 109.5° |
C6 | C5 | H52 | 115.1° | 109.5° |
C5 | C6 | C7 | 112.5° | 109.5° |
C5 | C6 | H61 | 111.1° | 109.5° |
C5 | C6 | H62 | 111.1° | 109.5° |
H51 | C5 | H52 | 95.3° | 109.5° |
C7 | C6 | H61 | 111.1° | 109.5° |
C7 | C6 | H62 | 111.1° | 109.4° |
C6 | C7 | C8 | 113.7° | 109.5° |
C6 | C7 | H71 | 110.7° | 109.5° |
C6 | C7 | H72 | 110.7° | 109.4° |
H61 | C6 | H62 | 99.3° | 109.5° |
C8 | C7 | H71 | 110.6° | 109.5° |
C8 | C7 | H72 | 110.7° | 109.5° |
C7 | C8 | C9 | 115.3° | 109.5° |
C7 | C8 | H81 | 110.1° | 109.5° |
C7 | C8 | H82 | 110.1° | 109.5° |
H71 | C7 | H72 | 99.6° | 109.5° |
C9 | C8 | H81 | 110.1° | 109.4° |
C9 | C8 | H82 | 110.1° | 109.5° |
C8 | C9 | C10 | 118.8° | 120.0° |
C8 | C9 | H9 | 127.0° | 120.0° |
H81 | C8 | H82 | 100.2° | 109.5° |
C10 | C9 | H9 | 114.2° | 120.0° |
C9 | C10 | C11 | 119.6° | 120.0° |
C9 | C10 | H10 | 114.5° | 120.0° |
C11 | C10 | H10 | 125.9° | 120.0° |
C10 | C11 | C12 | 115.6° | 109.5° |
C10 | C11 | H111 | 110.0° | 109.5° |
C10 | C11 | H112 | 110.0° | 109.5° |
C12 | C11 | H111 | 110.0° | 109.4° |
C12 | C11 | H112 | 110.0° | 109.4° |
C11 | C12 | C13 | 112.4° | 109.5° |
C11 | C12 | H121 | 111.1° | 109.5° |
C11 | C12 | H122 | 111.1° | 109.4° |
H111 | C11 | H112 | 100.2° | 109.5° |
C13 | C12 | H121 | 111.1° | 109.5° |
C13 | C12 | H122 | 111.1° | 109.5° |
C12 | C13 | C14 | 111.1° | 109.4° |
C12 | C13 | H131 | 111.6° | 109.4° |
C12 | C13 | H132 | 111.6° | 109.5° |
H121 | C12 | H122 | 99.2° | 109.5° |
C14 | C13 | H131 | 111.6° | 109.5° |
C14 | C13 | H132 | 111.6° | 109.5° |
C13 | C14 | C15 | 110.8° | 109.4° |
C13 | C14 | H141 | 111.7° | 109.5° |
C13 | C14 | H142 | 111.7° | 109.5° |
H131 | C13 | H132 | 98.8° | 109.5° |
C15 | C14 | H141 | 111.7° | 109.4° |
C15 | C14 | H142 | 111.7° | 109.5° |
C14 | C15 | C16 | 112.6° | 109.5° |
C14 | C15 | H151 | 111.1° | 109.5° |
C14 | C15 | H152 | 111.1° | 109.5° |
H141 | C14 | H142 | 98.7° | 109.5° |
C16 | C15 | H151 | 111.1° | 109.4° |
C16 | C15 | H152 | 111.1° | 109.5° |
C15 | C16 | C17 | 114.3° | 109.5° |
C15 | C16 | H161 | 110.4° | 109.4° |
C15 | C16 | H162 | 110.5° | 109.5° |
H151 | C15 | H152 | 99.3° | 109.5° |
C17 | C16 | H161 | 110.5° | 109.5° |
C17 | C16 | H162 | 110.5° | 109.5° |
C16 | C17 | C18 | 117.6° | 109.4° |
C16 | C17 | H171 | 109.3° | 109.5° |
C16 | C17 | H172 | 109.3° | 109.5° |
H161 | C16 | H162 | 99.8° | 109.5° |
C18 | C17 | H171 | 109.3° | 109.5° |
C18 | C17 | H172 | 109.3° | 109.5° |
C17 | C18 | H181 | 109.3° | 109.5° |
C17 | C18 | H182 | 117.6° | 109.5° |
C17 | C18 | H183 | 109.3° | 109.5° |
H171 | C17 | H172 | 100.8° | 109.5° |
H181 | C18 | H182 | 109.3° | 109.5° |
H181 | C18 | H183 | 100.8° | 109.4° |
H182 | C18 | H183 | 109.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C1 | O2 | C2 | 136.3° | 180.0° |
C1 | N1 | HN11 | HN12 | 136.3° | 179.9° |
N1 | C1 | C2 | C3 | 179.3° | 180.0° |
N1 | C1 | C2 | H21 | 55.4° | 60.0° |
N1 | C1 | C2 | H22 | 54.0° | 60.0° |
O2 | C1 | N1 | HN11 | 180.0° | 180.0° |
O2 | C1 | N1 | HN12 | 48.7° | 0.0° |
O2 | C1 | C2 | C3 | 41.7° | 0.0° |
O2 | C1 | C2 | H21 | 83.6° | 120.0° |
O2 | C1 | C2 | H22 | 167.0° | 120.0° |
C2 | C1 | N1 | HN11 | 48.7° | 0.1° |
C2 | C1 | N1 | HN12 | 180.0° | 180.0° |
C1 | C2 | C3 | H21 | 125.3° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.1° |
C1 | C2 | H21 | H22 | 118.1° | 120.0° |
C1 | C2 | C3 | C4 | 150.0° | 180.0° |
C1 | C2 | C3 | H31 | 84.7° | 60.0° |
C1 | C2 | C3 | H32 | 24.8° | 59.9° |
C3 | C2 | H21 | H22 | 118.0° | 120.0° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 121.7° | 120.0° |
C2 | C3 | C4 | C5 | 145.0° | 180.0° |
C2 | C3 | C4 | H41 | 19.8° | 60.0° |
C2 | C3 | C4 | H42 | 89.7° | 59.9° |
H21 | C2 | C3 | C4 | 24.7° | 60.0° |
H21 | C2 | C3 | H31 | 150.0° | 180.0° |
H21 | C2 | C3 | H32 | 100.5° | 60.0° |
H22 | C2 | C3 | C4 | 84.7° | 59.9° |
H22 | C2 | C3 | H31 | 40.6° | 60.0° |
H22 | C2 | C3 | H32 | 150.1° | 180.0° |
C4 | C3 | H31 | H32 | 121.7° | 120.0° |
C3 | C4 | C5 | H41 | 125.2° | 119.9° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 116.0° | 120.0° |
C3 | C4 | C5 | C6 | 102.3° | 180.0° |
C3 | C4 | C5 | H51 | 22.9° | 60.1° |
C3 | C4 | C5 | H52 | 132.4° | 60.0° |
H31 | C3 | C4 | C5 | 89.8° | 60.1° |
H31 | C3 | C4 | H41 | 145.0° | 180.0° |
H31 | C3 | C4 | H42 | 35.5° | 60.0° |
H32 | C3 | C4 | C5 | 19.7° | 59.9° |
H32 | C3 | C4 | H41 | 105.5° | 60.0° |
H32 | C3 | C4 | H42 | 145.0° | 180.0° |
C5 | C4 | H41 | H42 | 116.0° | 120.1° |
C4 | C5 | C6 | H51 | 125.3° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 121.0° | 120.0° |
C4 | C5 | C6 | C7 | 116.2° | 179.9° |
C4 | C5 | C6 | H61 | 9.0° | 60.0° |
C4 | C5 | C6 | H62 | 118.5° | 60.0° |
H41 | C4 | C5 | C6 | 132.4° | 60.0° |
H41 | C4 | C5 | H51 | 102.3° | 180.0° |
H41 | C4 | C5 | H52 | 7.1° | 60.0° |
H42 | C4 | C5 | C6 | 22.9° | 60.0° |
H42 | C4 | C5 | H51 | 148.2° | 60.0° |
H42 | C4 | C5 | H52 | 102.4° | 180.0° |
C6 | C5 | H51 | H52 | 120.9° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.1° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.0° | 120.0° |
C5 | C6 | C7 | C8 | 76.4° | 180.0° |
C5 | C6 | C7 | H71 | 158.3° | 59.9° |
C5 | C6 | C7 | H72 | 48.8° | 60.0° |
H51 | C5 | C6 | C7 | 118.5° | 60.0° |
H51 | C5 | C6 | H61 | 116.3° | 180.0° |
H51 | C5 | C6 | H62 | 6.8° | 59.9° |
H52 | C5 | C6 | C7 | 9.1° | 60.1° |
H52 | C5 | C6 | H61 | 134.3° | 60.0° |
H52 | C5 | C6 | H62 | 116.2° | 180.0° |
C7 | C6 | H61 | H62 | 117.0° | 119.9° |
C6 | C7 | C8 | H71 | 125.3° | 120.0° |
C6 | C7 | C8 | H72 | 125.3° | 119.9° |
C6 | C7 | H71 | H72 | 116.5° | 119.9° |
C6 | C7 | C8 | C9 | 123.0° | 180.0° |
C6 | C7 | C8 | H81 | 2.2° | 60.0° |
C6 | C7 | C8 | H82 | 111.7° | 60.1° |
H61 | C6 | C7 | C8 | 48.8° | 59.9° |
H61 | C6 | C7 | H71 | 76.4° | 180.0° |
H61 | C6 | C7 | H72 | 174.1° | 60.0° |
H62 | C6 | C7 | C8 | 158.3° | 60.0° |
H62 | C6 | C7 | H71 | 33.1° | 60.0° |
H62 | C6 | C7 | H72 | 76.4° | NaN° |
C8 | C7 | H71 | H72 | 116.5° | 120.0° |
C7 | C8 | C9 | H81 | 125.2° | 120.1° |
C7 | C8 | C9 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 115.9° | 120.0° |
C7 | C8 | C9 | C10 | 76.1° | 126.3° |
C7 | C8 | C9 | H9 | 103.9° | 53.7° |
H71 | C7 | C8 | C9 | 111.7° | 60.0° |
H71 | C7 | C8 | H81 | 123.1° | 180.0° |
H71 | C7 | C8 | H82 | 13.6° | 60.0° |
H72 | C7 | C8 | C9 | 2.2° | 60.0° |
H72 | C7 | C8 | H81 | 127.5° | 60.0° |
H72 | C7 | C8 | H82 | 123.0° | 180.0° |
C9 | C8 | H81 | H82 | 115.9° | 120.0° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 85.8° | 7.6° |
C8 | C9 | C10 | H10 | 94.2° | 172.5° |
H81 | C8 | C9 | C10 | 158.7° | 113.7° |
H81 | C8 | C9 | H9 | 21.3° | 66.4° |
H82 | C8 | C9 | C10 | 49.2° | 6.3° |
H82 | C8 | C9 | H9 | 130.8° | 173.7° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 178.8° | 127.6° |
C9 | C10 | C11 | H111 | 56.0° | 7.6° |
C9 | C10 | C11 | H112 | 53.5° | 112.4° |
H9 | C9 | C10 | C11 | 94.2° | 172.5° |
H9 | C9 | C10 | H10 | 85.8° | 7.5° |
C10 | C11 | C12 | H111 | 125.2° | 120.0° |
C10 | C11 | C12 | H112 | 125.3° | 120.0° |
C10 | C11 | H111 | H112 | 115.8° | 120.0° |
C10 | C11 | C12 | C13 | 122.3° | 180.0° |
C10 | C11 | C12 | H121 | 112.4° | 60.0° |
C10 | C11 | C12 | H122 | 2.9° | 60.0° |
H10 | C10 | C11 | C12 | 1.2° | 52.3° |
H10 | C10 | C11 | H111 | 124.1° | 172.3° |
H10 | C10 | C11 | H112 | 126.5° | 67.6° |
C12 | C11 | H111 | H112 | 115.8° | 120.0° |
C11 | C12 | C13 | H121 | 125.3° | 120.0° |
C11 | C12 | C13 | H122 | 125.3° | 120.0° |
C11 | C12 | H121 | H122 | 117.0° | 120.0° |
C11 | C12 | C13 | C14 | 157.2° | 180.0° |
C11 | C12 | C13 | H131 | 31.9° | 60.0° |
C11 | C12 | C13 | H132 | 77.6° | 60.0° |
H111 | C11 | C12 | C13 | 2.9° | 60.0° |
H111 | C11 | C12 | H121 | 122.4° | 180.0° |
H111 | C11 | C12 | H122 | 128.2° | 60.0° |
H112 | C11 | C12 | C13 | 112.4° | 60.0° |
H112 | C11 | C12 | H121 | 12.9° | 60.0° |
H112 | C11 | C12 | H122 | 122.3° | 180.0° |
C13 | C12 | H121 | H122 | 117.0° | 120.0° |
C12 | C13 | C14 | H131 | 125.2° | 119.9° |
C12 | C13 | C14 | H132 | 125.3° | 120.0° |
C12 | C13 | H131 | H132 | 117.5° | 120.0° |
C12 | C13 | C14 | C15 | 179.5° | 180.0° |
C12 | C13 | C14 | H141 | 54.2° | 60.1° |
C12 | C13 | C14 | H142 | 55.3° | 60.0° |
H121 | C12 | C13 | C14 | 77.6° | 60.0° |
H121 | C12 | C13 | H131 | 157.2° | 180.0° |
H121 | C12 | C13 | H132 | 47.7° | 60.0° |
H122 | C12 | C13 | C14 | 31.9° | 60.0° |
H122 | C12 | C13 | H131 | 93.3° | 59.9° |
H122 | C12 | C13 | H132 | 157.2° | 180.0° |
C14 | C13 | H131 | H132 | 117.5° | 120.0° |
C13 | C14 | C15 | H141 | 125.3° | 119.9° |
C13 | C14 | C15 | H142 | 125.3° | 120.0° |
C13 | C14 | H141 | H142 | 117.7° | 120.1° |
C13 | C14 | C15 | C16 | 73.3° | 180.0° |
C13 | C14 | C15 | H151 | 161.4° | 60.1° |
C13 | C14 | C15 | H152 | 52.0° | 60.0° |
H131 | C13 | C14 | C15 | 55.3° | 60.1° |
H131 | C13 | C14 | H141 | 179.5° | 180.0° |
H131 | C13 | C14 | H142 | 70.0° | 59.9° |
H132 | C13 | C14 | C15 | 54.2° | 60.0° |
H132 | C13 | C14 | H141 | 71.0° | 59.9° |
H132 | C13 | C14 | H142 | 179.5° | 180.0° |
C15 | C14 | H141 | H142 | 117.6° | 120.0° |
C14 | C15 | C16 | H151 | 125.3° | 119.9° |
C14 | C15 | C16 | H152 | 125.3° | 120.1° |
C14 | C15 | H151 | H152 | 116.9° | 120.1° |
C14 | C15 | C16 | C17 | 100.4° | 180.0° |
C14 | C15 | C16 | H161 | 134.3° | 60.1° |
C14 | C15 | C16 | H162 | 24.9° | 59.9° |
H141 | C14 | C15 | C16 | 52.0° | 60.1° |
H141 | C14 | C15 | H151 | 73.3° | 180.0° |
H141 | C14 | C15 | H152 | 177.2° | 59.9° |
H142 | C14 | C15 | C16 | 161.4° | 59.9° |
H142 | C14 | C15 | H151 | 36.1° | 60.0° |
H142 | C14 | C15 | H152 | 73.3° | 180.0° |
C16 | C15 | H151 | H152 | 116.9° | 120.0° |
C15 | C16 | C17 | H161 | 125.3° | 119.9° |
C15 | C16 | C17 | H162 | 125.3° | 120.1° |
C15 | C16 | H161 | H162 | 116.3° | 120.0° |
C15 | C16 | C17 | C18 | 119.2° | 180.0° |
C15 | C16 | C17 | H171 | 115.5° | 60.1° |
C15 | C16 | C17 | H172 | 6.0° | 60.0° |
H151 | C15 | C16 | C17 | 24.9° | 60.0° |
H151 | C15 | C16 | H161 | 100.4° | 180.0° |
H151 | C15 | C16 | H162 | 150.2° | 60.0° |
H152 | C15 | C16 | C17 | 134.3° | 60.0° |
H152 | C15 | C16 | H161 | 9.1° | 60.0° |
H152 | C15 | C16 | H162 | 100.4° | 180.0° |
C17 | C16 | H161 | H162 | 116.3° | 120.0° |
C16 | C17 | C18 | H171 | 125.2° | 120.0° |
C16 | C17 | C18 | H172 | 125.3° | 120.0° |
C16 | C17 | H171 | H172 | 115.1° | 120.0° |
C16 | C17 | C18 | H181 | 54.7° | 180.0° |
C16 | C17 | C18 | H182 | 180.0° | 60.0° |
C16 | C17 | C18 | H183 | 54.8° | 60.1° |
H161 | C16 | C17 | C18 | 6.0° | 60.0° |
H161 | C16 | C17 | H171 | 119.2° | 180.0° |
H161 | C16 | C17 | H172 | 131.3° | 59.9° |
H162 | C16 | C17 | C18 | 115.5° | 60.0° |
H162 | C16 | C17 | H171 | 9.8° | 60.0° |
H162 | C16 | C17 | H172 | 119.3° | 180.0° |
C18 | C17 | H171 | H172 | 115.0° | 120.0° |
C17 | C18 | H181 | H182 | 129.9° | 120.0° |
C17 | C18 | H181 | H183 | 115.0° | 120.0° |
C17 | C18 | H182 | H183 | 125.3° | 120.1° |
H171 | C17 | C18 | H181 | 180.0° | 60.0° |
H171 | C17 | C18 | H182 | 54.8° | 60.0° |
H171 | C17 | C18 | H183 | 70.5° | 179.9° |
H172 | C17 | C18 | H181 | 70.6° | 60.0° |
H172 | C17 | C18 | H182 | 54.7° | 180.0° |
H172 | C17 | C18 | H183 | 180.0° | 59.9° |
H181 | C18 | H182 | H183 | 109.4° | 119.9° |