ELA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CA | C | sing | 1.51Å | 1.47Å | |
CA | C3 | sing | 1.53Å | 1.51Å | |
CA | HA1 | sing | 1.09Å | 1.11Å | |
CA | HA2 | sing | 1.09Å | 1.12Å | |
C | O | doub | 1.21Å | 1.22Å | |
C | OXT | sing | 1.34Å | 1.21Å | |
C3 | C4 | sing | 1.53Å | 1.46Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.49Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.48Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.56Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.51Å | 1.45Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C10 | doub | 1.31Å | 1.43Å | |
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 | 1.50Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | C13 | sing | 1.53Å | 1.49Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | C14 | sing | 1.53Å | 1.49Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.09Å | 1.11Å | |
C14 | C15 | sing | 1.53Å | 1.48Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.11Å | |
C16 | C17 | sing | 1.53Å | 1.52Å | |
C16 | H161 | sing | 1.09Å | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C17 | C18 | sing | 1.53Å | 1.49Å | |
C17 | H171 | sing | 1.09Å | 1.12Å | |
C17 | H172 | sing | 1.09Å | 1.11Å | |
C18 | H181 | sing | 1.09Å | 1.11Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C18 | H183 | sing | 1.09Å | 1.11Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | CA | C3 | 118.1° | 109.5° |
C | CA | HA1 | 109.1° | 109.5° |
C | CA | HA2 | 109.1° | 109.5° |
CA | C | O | 115.0° | 120.1° |
CA | C | OXT | 114.3° | 120.0° |
C3 | CA | HA1 | 109.1° | 109.5° |
C3 | CA | HA2 | 109.1° | 109.4° |
CA | C3 | C4 | 119.3° | 109.5° |
CA | C3 | H31 | 108.6° | 109.5° |
CA | C3 | H32 | 108.6° | 109.4° |
HA1 | CA | HA2 | 101.0° | 109.5° |
O | C | OXT | 130.5° | 119.9° |
C | OXT | HXT | 114.3° | 120.0° |
C4 | C3 | H31 | 108.7° | 109.5° |
C4 | C3 | H32 | 108.8° | 109.4° |
C3 | C4 | C5 | 116.6° | 109.5° |
C3 | C4 | H41 | 109.6° | 109.5° |
C3 | C4 | H42 | 109.6° | 109.5° |
H31 | C3 | H32 | 101.3° | 109.5° |
C5 | C4 | H41 | 109.6° | 109.5° |
C5 | C4 | H42 | 109.7° | 109.4° |
C4 | C5 | C6 | 115.0° | 109.5° |
C4 | C5 | H51 | 110.2° | 109.5° |
C4 | C5 | H52 | 110.1° | 109.4° |
H41 | C4 | H42 | 100.6° | 109.4° |
C6 | C5 | H51 | 110.2° | 109.4° |
C6 | C5 | H52 | 110.2° | 109.5° |
C5 | C6 | C7 | 116.8° | 109.5° |
C5 | C6 | H61 | 109.5° | 109.5° |
C5 | C6 | H62 | 109.5° | 109.4° |
H51 | C5 | H52 | 100.1° | 109.5° |
C7 | C6 | H61 | 109.6° | 109.5° |
C7 | C6 | H62 | 109.6° | 109.4° |
C6 | C7 | C8 | 111.2° | 109.5° |
C6 | C7 | H71 | 111.6° | 109.6° |
C6 | C7 | H72 | 111.6° | 109.4° |
H61 | C6 | H62 | 100.6° | 109.5° |
C8 | C7 | H71 | 111.6° | 109.5° |
C8 | C7 | H72 | 111.6° | 109.5° |
C7 | C8 | C9 | 113.3° | 109.5° |
C7 | C8 | H81 | 110.8° | 109.5° |
C7 | C8 | H82 | 110.8° | 109.5° |
H71 | C7 | H72 | 98.8° | 109.4° |
C9 | C8 | H81 | 110.8° | 109.5° |
C9 | C8 | H82 | 110.8° | 109.4° |
C8 | C9 | C10 | 117.7° | 120.1° |
C8 | C9 | H9 | 121.7° | 120.0° |
H81 | C8 | H82 | 99.5° | 109.4° |
C10 | C9 | H9 | 120.6° | 119.9° |
C9 | C10 | C11 | 112.9° | 120.1° |
C9 | C10 | H10 | 121.8° | 119.9° |
C11 | C10 | H10 | 125.3° | 120.0° |
C10 | C11 | C12 | 114.4° | 109.5° |
C10 | C11 | H111 | 110.4° | 109.5° |
C10 | C11 | H112 | 110.4° | 109.5° |
C12 | C11 | H111 | 110.4° | 109.4° |
C12 | C11 | H112 | 110.4° | 109.5° |
C11 | C12 | C13 | 114.0° | 109.5° |
C11 | C12 | H121 | 110.6° | 109.4° |
C11 | C12 | H122 | 110.6° | 109.5° |
H111 | C11 | H112 | 99.9° | 109.4° |
C13 | C12 | H121 | 110.5° | 109.4° |
C13 | C12 | H122 | 110.5° | 109.5° |
C12 | C13 | C14 | 115.3° | 109.5° |
C12 | C13 | H131 | 110.1° | 109.4° |
C12 | C13 | H132 | 110.1° | 109.5° |
H121 | C12 | H122 | 99.8° | 109.5° |
C14 | C13 | H131 | 110.0° | 109.5° |
C14 | C13 | H132 | 110.1° | 109.5° |
C13 | C14 | C15 | 114.4° | 109.5° |
C13 | C14 | H141 | 110.4° | 109.4° |
C13 | C14 | H142 | 110.4° | 109.5° |
H131 | C13 | H132 | 100.2° | 109.4° |
C15 | C14 | H141 | 110.4° | 109.4° |
C15 | C14 | H142 | 110.4° | 109.5° |
C14 | C15 | C16 | 112.7° | 109.5° |
C14 | C15 | H151 | 111.0° | 109.4° |
C14 | C15 | H152 | 111.0° | 109.5° |
H141 | C14 | H142 | 99.8° | 109.4° |
C16 | C15 | H151 | 111.0° | 109.4° |
C16 | C15 | H152 | 111.0° | 109.5° |
C15 | C16 | C17 | 108.9° | 109.5° |
C15 | C16 | H161 | 112.5° | 109.4° |
C15 | C16 | H162 | 112.5° | 109.5° |
H151 | C15 | H152 | 99.4° | 109.5° |
C17 | C16 | H161 | 112.4° | 109.4° |
C17 | C16 | H162 | 112.4° | 109.6° |
C16 | C17 | C18 | 109.9° | 109.5° |
C16 | C17 | H171 | 112.0° | 109.4° |
C16 | C17 | H172 | 112.0° | 109.5° |
H161 | C16 | H162 | 98.0° | 109.4° |
C18 | C17 | H171 | 112.1° | 109.4° |
C18 | C17 | H172 | 112.1° | 109.5° |
C17 | C18 | H181 | 109.8° | 109.5° |
C17 | C18 | H182 | 112.0° | 109.5° |
C17 | C18 | H183 | 112.0° | 109.4° |
H171 | C17 | H172 | 98.3° | 109.4° |
H181 | C18 | H182 | 112.1° | 109.5° |
H181 | C18 | H183 | 112.1° | 109.5° |
H182 | C18 | H183 | 98.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | CA | C3 | HA1 | 125.3° | 120.0° |
C | CA | C3 | HA2 | 125.3° | 120.0° |
C | CA | HA1 | HA2 | 114.8° | 120.0° |
CA | C | O | OXT | 173.6° | 180.0° |
C | CA | C3 | C4 | 173.3° | 180.0° |
C | CA | C3 | H31 | 48.0° | 59.9° |
C | CA | C3 | H32 | 61.4° | 60.1° |
CA | C | OXT | HXT | 180.0° | 179.9° |
C3 | CA | HA1 | HA2 | 114.9° | 120.0° |
C3 | CA | C | O | 23.2° | 0.0° |
C3 | CA | C | OXT | 162.1° | 180.0° |
CA | C3 | C4 | H31 | 125.2° | 120.1° |
CA | C3 | C4 | H32 | 125.2° | 119.9° |
CA | C3 | H31 | H32 | 114.3° | 120.0° |
CA | C3 | C4 | C5 | 178.3° | 180.0° |
CA | C3 | C4 | H41 | 53.0° | 59.9° |
CA | C3 | C4 | H42 | 56.4° | 60.0° |
HA1 | CA | C | O | 102.1° | 120.0° |
HA1 | CA | C | OXT | 72.6° | 60.0° |
HA1 | CA | C3 | C4 | 61.5° | 60.0° |
HA1 | CA | C3 | H31 | 173.3° | 179.9° |
HA1 | CA | C3 | H32 | 63.8° | 59.9° |
HA2 | CA | C | O | 148.5° | 120.0° |
HA2 | CA | C | OXT | 36.8° | 60.0° |
HA2 | CA | C3 | C4 | 48.0° | 60.0° |
HA2 | CA | C3 | H31 | 77.3° | 60.0° |
HA2 | CA | C3 | H32 | 173.3° | 179.9° |
O | C | OXT | HXT | 6.4° | 0.1° |
C4 | C3 | H31 | H32 | 114.5° | 119.9° |
C3 | C4 | C5 | H41 | 125.2° | 120.1° |
C3 | C4 | C5 | H42 | 125.2° | 120.0° |
C3 | C4 | H41 | H42 | 115.3° | 120.0° |
C3 | C4 | C5 | C6 | 152.0° | 180.0° |
C3 | C4 | C5 | H51 | 82.8° | 60.0° |
C3 | C4 | C5 | H52 | 26.7° | 60.0° |
H31 | C3 | C4 | C5 | 56.5° | 59.9° |
H31 | C3 | C4 | H41 | 178.3° | 180.0° |
H31 | C3 | C4 | H42 | 68.8° | 60.1° |
H32 | C3 | C4 | C5 | 53.1° | 60.0° |
H32 | C3 | C4 | H41 | 72.2° | 60.0° |
H32 | C3 | C4 | H42 | 178.4° | 180.0° |
C5 | C4 | H41 | H42 | 115.5° | 119.9° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.2° | 120.0° |
C4 | C5 | H51 | H52 | 116.0° | 120.0° |
C4 | C5 | C6 | C7 | 63.0° | 179.9° |
C4 | C5 | C6 | H61 | 171.7° | 59.9° |
C4 | C5 | C6 | H62 | 62.3° | 60.0° |
H41 | C4 | C5 | C6 | 26.7° | 59.9° |
H41 | C4 | C5 | H51 | 152.0° | 179.9° |
H41 | C4 | C5 | H52 | 98.5° | 60.1° |
H42 | C4 | C5 | C6 | 82.8° | 60.0° |
H42 | C4 | C5 | H51 | 42.5° | 60.0° |
H42 | C4 | C5 | H52 | 151.9° | 180.0° |
C6 | C5 | H51 | H52 | 116.1° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.1° |
C5 | C6 | C7 | H62 | 125.2° | 119.9° |
C5 | C6 | H61 | H62 | 115.3° | 120.0° |
C5 | C6 | C7 | C8 | 148.9° | 180.0° |
C5 | C6 | C7 | H71 | 23.7° | 59.9° |
C5 | C6 | C7 | H72 | 85.8° | 60.0° |
H51 | C5 | C6 | C7 | 62.2° | 59.9° |
H51 | C5 | C6 | H61 | 63.1° | 180.0° |
H51 | C5 | C6 | H62 | 172.5° | 60.0° |
H52 | C5 | C6 | C7 | 171.8° | 60.1° |
H52 | C5 | C6 | H61 | 46.5° | 60.0° |
H52 | C5 | C6 | H62 | 63.0° | 180.0° |
C7 | C6 | H61 | H62 | 115.3° | 119.9° |
C6 | C7 | C8 | H71 | 125.2° | 120.1° |
C6 | C7 | C8 | H72 | 125.3° | 119.9° |
C6 | C7 | H71 | H72 | 117.5° | 119.9° |
C6 | C7 | C8 | C9 | 73.4° | 180.0° |
C6 | C7 | C8 | H81 | 161.3° | 59.9° |
C6 | C7 | C8 | H82 | 51.8° | 60.1° |
H61 | C6 | C7 | C8 | 85.8° | 59.9° |
H61 | C6 | C7 | H71 | 149.0° | 180.0° |
H61 | C6 | C7 | H72 | 39.5° | 60.1° |
H62 | C6 | C7 | C8 | 23.7° | 60.1° |
H62 | C6 | C7 | H71 | 101.5° | 60.0° |
H62 | C6 | C7 | H72 | 149.0° | 179.9° |
C8 | C7 | H71 | H72 | 117.5° | 120.0° |
C7 | C8 | C9 | H81 | 125.2° | 120.1° |
C7 | C8 | C9 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 116.7° | 120.0° |
C7 | C8 | C9 | C10 | 172.6° | 119.9° |
C7 | C8 | C9 | H9 | 7.4° | 60.0° |
H71 | C7 | C8 | C9 | 51.8° | 59.9° |
H71 | C7 | C8 | H81 | 73.5° | 180.0° |
H71 | C7 | C8 | H82 | 177.0° | 60.1° |
H72 | C7 | C8 | C9 | 161.3° | 60.0° |
H72 | C7 | C8 | H81 | 36.0° | 60.0° |
H72 | C7 | C8 | H82 | 73.4° | 180.0° |
C9 | C8 | H81 | H82 | 116.7° | 119.9° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 172.9° | NaN° |
C8 | C9 | C10 | H10 | 7.1° | 0.0° |
H81 | C8 | C9 | C10 | 62.1° | 120.0° |
H81 | C8 | C9 | H9 | 117.8° | 60.1° |
H82 | C8 | C9 | C10 | 47.4° | 0.1° |
H82 | C8 | C9 | H9 | 132.6° | 180.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 33.7° | 120.0° |
C9 | C10 | C11 | H111 | 91.6° | 0.0° |
C9 | C10 | C11 | H112 | 158.9° | 119.9° |
H9 | C9 | C10 | C11 | 7.1° | 0.1° |
H9 | C9 | C10 | H10 | 172.9° | 179.9° |
C10 | C11 | C12 | H111 | 125.2° | 120.0° |
C10 | C11 | C12 | H112 | 125.3° | 120.1° |
C10 | C11 | H111 | H112 | 116.3° | 120.1° |
C10 | C11 | C12 | C13 | 155.8° | 180.0° |
C10 | C11 | C12 | H121 | 79.0° | 60.1° |
C10 | C11 | C12 | H122 | 30.6° | 60.0° |
H10 | C10 | C11 | C12 | 146.3° | 60.0° |
H10 | C10 | C11 | H111 | 88.4° | 180.0° |
H10 | C10 | C11 | H112 | 21.1° | 60.1° |
C12 | C11 | H111 | H112 | 116.2° | 119.9° |
C11 | C12 | C13 | H121 | 125.3° | 119.9° |
C11 | C12 | C13 | H122 | 125.2° | 120.1° |
C11 | C12 | H121 | H122 | 116.4° | 120.0° |
C11 | C12 | C13 | C14 | 171.9° | 180.0° |
C11 | C12 | C13 | H131 | 46.6° | 60.0° |
C11 | C12 | C13 | H132 | 62.9° | 59.9° |
H111 | C11 | C12 | C13 | 30.5° | 60.0° |
H111 | C11 | C12 | H121 | 155.8° | 179.9° |
H111 | C11 | C12 | H122 | 94.7° | 60.0° |
H112 | C11 | C12 | C13 | 78.9° | 59.9° |
H112 | C11 | C12 | H121 | 46.3° | 60.1° |
H112 | C11 | C12 | H122 | 155.9° | 179.9° |
C13 | C12 | H121 | H122 | 116.3° | 120.0° |
C12 | C13 | C14 | H131 | 125.3° | 120.0° |
C12 | C13 | C14 | H132 | 125.3° | 120.1° |
C12 | C13 | H131 | H132 | 115.9° | 120.0° |
C12 | C13 | C14 | C15 | 50.3° | 180.0° |
C12 | C13 | C14 | H141 | 75.0° | 60.0° |
C12 | C13 | C14 | H142 | 175.6° | 59.9° |
H121 | C12 | C13 | C14 | 62.9° | 60.0° |
H121 | C12 | C13 | H131 | 171.9° | 179.9° |
H121 | C12 | C13 | H132 | 62.4° | 60.0° |
H122 | C12 | C13 | C14 | 46.6° | 60.0° |
H122 | C12 | C13 | H131 | 78.6° | 60.1° |
H122 | C12 | C13 | H132 | 171.9° | 180.0° |
C14 | C13 | H131 | H132 | 115.9° | 120.0° |
C13 | C14 | C15 | H141 | 125.3° | 120.0° |
C13 | C14 | C15 | H142 | 125.3° | 120.1° |
C13 | C14 | H141 | H142 | 116.2° | 120.0° |
C13 | C14 | C15 | C16 | 174.2° | 180.0° |
C13 | C14 | C15 | H151 | 49.0° | 60.0° |
C13 | C14 | C15 | H152 | 60.5° | 60.0° |
H131 | C13 | C14 | C15 | 175.6° | 60.0° |
H131 | C13 | C14 | H141 | 50.3° | 180.0° |
H131 | C13 | C14 | H142 | 59.1° | 60.1° |
H132 | C13 | C14 | C15 | 75.0° | 59.9° |
H132 | C13 | C14 | H141 | 159.7° | 60.1° |
H132 | C13 | C14 | H142 | 50.3° | 180.0° |
C15 | C14 | H141 | H142 | 116.3° | 120.0° |
C14 | C15 | C16 | H151 | 125.2° | 120.0° |
C14 | C15 | C16 | H152 | 125.3° | 120.1° |
C14 | C15 | H151 | H152 | 116.9° | 120.0° |
C14 | C15 | C16 | C17 | 169.3° | 180.0° |
C14 | C15 | C16 | H161 | 65.5° | 60.0° |
C14 | C15 | C16 | H162 | 44.0° | 59.9° |
H141 | C14 | C15 | C16 | 60.5° | 60.1° |
H141 | C14 | C15 | H151 | 174.3° | 180.0° |
H141 | C14 | C15 | H152 | 64.7° | 60.0° |
H142 | C14 | C15 | C16 | 48.9° | 59.9° |
H142 | C14 | C15 | H151 | 76.3° | 60.0° |
H142 | C14 | C15 | H152 | 174.2° | 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 | 118.4° | 120.0° |
C15 | C16 | C17 | C18 | 31.7° | 180.0° |
C15 | C16 | C17 | H171 | 157.0° | 60.1° |
C15 | C16 | C17 | H172 | 93.6° | 59.9° |
H151 | C15 | C16 | C17 | 44.0° | 60.1° |
H151 | C15 | C16 | H161 | 169.3° | 180.0° |
H151 | C15 | C16 | H162 | 81.2° | 60.1° |
H152 | C15 | C16 | C17 | 65.5° | 59.9° |
H152 | C15 | C16 | H161 | 59.8° | 60.0° |
H152 | C15 | C16 | H162 | 169.3° | 180.0° |
C17 | C16 | H161 | H162 | 118.3° | 120.1° |
C16 | C17 | C18 | H171 | 125.2° | 119.9° |
C16 | C17 | C18 | H172 | 125.2° | 120.1° |
C16 | C17 | H171 | H172 | 117.9° | 120.0° |
C16 | C17 | C18 | H181 | 180.0° | 180.0° |
C16 | C17 | C18 | H182 | 54.7° | 59.9° |
C16 | C17 | C18 | H183 | 54.8° | 60.0° |
H161 | C16 | C17 | C18 | 93.6° | 60.1° |
H161 | C16 | C17 | H171 | 31.7° | 180.0° |
H161 | C16 | C17 | H172 | 141.1° | 60.0° |
H162 | C16 | C17 | C18 | 157.0° | 59.9° |
H162 | C16 | C17 | H171 | 77.7° | 60.0° |
H162 | C16 | C17 | H172 | 31.7° | 180.0° |
C18 | C17 | H171 | H172 | 118.0° | 120.0° |
C17 | C18 | H181 | H182 | 125.2° | 120.1° |
C17 | C18 | H181 | H183 | 125.2° | 120.0° |
C17 | C18 | H182 | H183 | 117.9° | 119.9° |
H171 | C17 | C18 | H181 | 54.7° | 60.0° |
H171 | C17 | C18 | H182 | 180.0° | 60.1° |
H171 | C17 | C18 | H183 | 70.5° | 180.0° |
H172 | C17 | C18 | H181 | 54.8° | 59.9° |
H172 | C17 | C18 | H182 | 70.5° | 180.0° |
H172 | C17 | C18 | H183 | 180.0° | 60.1° |
H181 | C18 | H182 | H183 | 118.1° | 120.0° |