U1K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | sing | 1.34Å | 1.26Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | O3 | doub | 1.21Å | 1.25Å | |
C2 | C4 | sing | 1.51Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | N16 | sing | 1.47Å | 1.50Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.51Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
C6 | C10 | sing | 1.38Å | 1.47Å | Aromatic |
C7 | S8 | sing | 1.73Å | 1.77Å | Aromatic |
C7 | C12 | sing | 1.51Å | 1.55Å | |
S8 | N9 | sing | 1.71Å | 1.69Å | Aromatic |
N9 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
C10 | O11 | sing | 1.36Å | 1.27Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | C14 | sing | 1.53Å | 1.52Å | |
C12 | C15 | sing | 1.53Å | 1.52Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C13 | H133 | sing | 1.09Å | 1.12Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C14 | H143 | sing | 1.09Å | 1.12Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C15 | H153 | sing | 1.09Å | 1.12Å | |
N16 | H161 | sing | 1.01Å | 1.02Å | |
N16 | H162 | sing | 1.01Å | 1.02Å | |
N16 | H163 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | O1 | HO1 | 124.8° | 120.0° |
O1 | C2 | O3 | 124.8° | 120.0° |
O1 | C2 | C4 | 119.1° | 120.0° |
O3 | C2 | C4 | 116.1° | 120.0° |
C2 | C4 | C5 | 113.4° | 109.5° |
C2 | C4 | N16 | 108.9° | 109.5° |
C2 | C4 | H4 | 106.9° | 109.4° |
C5 | C4 | N16 | 108.5° | 109.5° |
C5 | C4 | H4 | 107.3° | 109.5° |
C4 | C5 | C6 | 114.1° | 109.5° |
C4 | C5 | H51 | 110.5° | 109.5° |
C4 | C5 | H52 | 110.5° | 109.4° |
N16 | C4 | H4 | 111.9° | 109.5° |
C4 | N16 | H161 | 108.9° | 109.5° |
C4 | N16 | H162 | 112.4° | 109.4° |
C4 | N16 | H163 | 112.4° | 109.5° |
C6 | C5 | H51 | 110.5° | 109.4° |
C6 | C5 | H52 | 110.5° | 109.4° |
C5 | C6 | C7 | 135.2° | 121.8° |
C5 | C6 | C10 | 113.4° | 121.8° |
H51 | C5 | H52 | 99.8° | 109.5° |
C7 | C6 | C10 | 111.3° | 116.5° |
C6 | C7 | S8 | 108.3° | 102.2° |
C6 | C7 | C12 | 135.4° | 128.9° |
C6 | C10 | N9 | 115.5° | 118.7° |
C6 | C10 | O11 | 122.6° | 120.7° |
S8 | C7 | C12 | 116.2° | 128.9° |
C7 | S8 | N9 | 94.8° | 99.1° |
C7 | C12 | C13 | 112.5° | 109.5° |
C7 | C12 | C14 | 108.0° | 109.5° |
C7 | C12 | C15 | 111.5° | 109.5° |
S8 | N9 | C10 | 110.0° | 103.5° |
N9 | C10 | O11 | 121.8° | 120.6° |
C13 | C12 | C14 | 108.7° | 109.4° |
C13 | C12 | C15 | 107.3° | 109.5° |
C12 | C13 | H131 | 112.5° | 109.4° |
C12 | C13 | H132 | 111.1° | 109.4° |
C12 | C13 | H133 | 111.1° | 109.4° |
C14 | C12 | C15 | 108.9° | 109.5° |
C12 | C14 | H141 | 107.9° | 109.5° |
C12 | C14 | H142 | 112.7° | 109.5° |
C12 | C14 | H143 | 112.7° | 109.5° |
C12 | C15 | H151 | 111.5° | 109.4° |
C12 | C15 | H152 | 111.4° | 109.5° |
C12 | C15 | H153 | 111.5° | 109.5° |
H131 | C13 | H132 | 111.1° | 109.5° |
H131 | C13 | H133 | 111.1° | 109.5° |
H132 | C13 | H133 | 99.2° | 109.5° |
H141 | C14 | H142 | 112.9° | 109.4° |
H141 | C14 | H143 | 112.8° | 109.5° |
H142 | C14 | H143 | 97.7° | 109.5° |
H151 | C15 | H152 | 111.5° | 109.5° |
H151 | C15 | H153 | 111.6° | 109.5° |
H152 | C15 | H153 | 98.9° | 109.5° |
H161 | N16 | H162 | 112.4° | 109.5° |
H161 | N16 | H163 | 112.4° | 109.5° |
H162 | N16 | H163 | 98.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | O3 | C4 | 179.5° | 180.0° |
O1 | C2 | C4 | C5 | 121.4° | 80.0° |
O1 | C2 | C4 | N16 | 0.4° | 160.0° |
O1 | C2 | C4 | H4 | 120.6° | 40.0° |
HO1 | O1 | C2 | O3 | 180.0° | 0.0° |
HO1 | O1 | C2 | C4 | 0.5° | 180.0° |
O3 | C2 | C4 | C5 | 59.1° | 100.1° |
O3 | C2 | C4 | N16 | 180.0° | 20.0° |
O3 | C2 | C4 | H4 | 58.9° | 140.0° |
C2 | C4 | C5 | N16 | 121.2° | 120.1° |
C2 | C4 | C5 | H4 | 117.8° | 119.9° |
C2 | C4 | N16 | H4 | 118.0° | 120.0° |
C2 | C4 | C5 | C6 | 175.2° | 174.2° |
C2 | C4 | C5 | H51 | 59.5° | 54.2° |
C2 | C4 | C5 | H52 | 50.0° | 65.9° |
C2 | C4 | N16 | H161 | 180.0° | 180.0° |
C2 | C4 | N16 | H162 | 54.7° | 60.0° |
C2 | C4 | N16 | H163 | 54.7° | 59.9° |
C5 | C4 | N16 | H4 | 118.1° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.1° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 116.3° | 120.0° |
C4 | C5 | C6 | C7 | 104.9° | 95.5° |
C4 | C5 | C6 | C10 | 75.7° | 85.0° |
C5 | C4 | N16 | H161 | 56.1° | 60.0° |
C5 | C4 | N16 | H162 | 178.6° | 180.0° |
C5 | C4 | N16 | H163 | 69.2° | 60.1° |
N16 | C4 | C5 | C6 | 63.6° | 65.8° |
N16 | C4 | C5 | H51 | 61.6° | 174.2° |
N16 | C4 | C5 | H52 | 171.1° | 54.2° |
C4 | N16 | H161 | H162 | 125.3° | 119.9° |
C4 | N16 | H161 | H163 | 125.3° | 120.1° |
C4 | N16 | H162 | H163 | 118.3° | 120.0° |
H4 | C4 | C5 | C6 | 57.4° | 54.3° |
H4 | C4 | C5 | H51 | 177.3° | 65.8° |
H4 | C4 | C5 | H52 | 67.8° | 174.2° |
H4 | C4 | N16 | H161 | 62.0° | 60.0° |
H4 | C4 | N16 | H162 | 63.2° | 60.0° |
H4 | C4 | N16 | H163 | 172.7° | 179.9° |
C6 | C5 | H51 | H52 | 116.4° | 120.0° |
C5 | C6 | C7 | C10 | 179.5° | 179.5° |
C5 | C6 | C7 | S8 | 179.7° | 179.9° |
C5 | C6 | C7 | C12 | 0.4° | 0.4° |
C5 | C6 | C10 | N9 | 179.8° | 180.0° |
C5 | C6 | C10 | O11 | 0.1° | 0.2° |
H51 | C5 | C6 | C7 | 20.4° | 24.5° |
H51 | C5 | C6 | C10 | 159.1° | 154.9° |
H52 | C5 | C6 | C7 | 129.9° | 144.5° |
H52 | C5 | C6 | C10 | 49.6° | 35.0° |
C6 | C7 | S8 | C12 | 179.5° | 179.7° |
C6 | C7 | S8 | N9 | 0.2° | 0.3° |
C7 | C6 | C10 | N9 | 0.2° | 0.5° |
C7 | C6 | C10 | O11 | 179.7° | 179.8° |
C6 | C7 | C12 | C13 | 163.5° | 53.3° |
C6 | C7 | C12 | C14 | 76.6° | 66.6° |
C6 | C7 | C12 | C15 | 42.9° | 173.4° |
C10 | C6 | C7 | S8 | 0.2° | 0.4° |
C10 | C6 | C7 | C12 | 179.1° | 179.9° |
C6 | C10 | N9 | S8 | 0.0° | 0.2° |
C6 | C10 | N9 | O11 | 179.9° | 179.8° |
C7 | S8 | N9 | C10 | 0.1° | 0.0° |
S8 | C7 | C12 | C13 | 17.3° | 126.3° |
S8 | C7 | C12 | C14 | 102.6° | 113.8° |
S8 | C7 | C12 | C15 | 137.8° | 6.2° |
C12 | C7 | S8 | N9 | 179.3° | 180.0° |
C7 | C12 | C13 | C14 | 119.5° | 120.0° |
C7 | C12 | C13 | C15 | 122.9° | 120.1° |
C7 | C12 | C14 | C15 | 121.2° | 120.0° |
C7 | C12 | C13 | H131 | 180.0° | 67.6° |
C7 | C12 | C13 | H132 | 54.7° | 52.5° |
C7 | C12 | C13 | H133 | 54.7° | 172.4° |
C7 | C12 | C14 | H141 | 180.0° | 173.8° |
C7 | C12 | C14 | H142 | 54.7° | 53.8° |
C7 | C12 | C14 | H143 | 54.8° | 66.2° |
C7 | C12 | C15 | H151 | 180.0° | 60.0° |
C7 | C12 | C15 | H152 | 54.7° | 59.9° |
C7 | C12 | C15 | H153 | 54.7° | 180.0° |
S8 | N9 | C10 | O11 | 179.9° | 180.0° |
C13 | C12 | C14 | C15 | 116.5° | 120.0° |
C12 | C13 | H131 | H132 | 125.3° | 120.0° |
C12 | C13 | H131 | H133 | 125.3° | 120.0° |
C12 | C13 | H132 | H133 | 117.0° | 119.9° |
C13 | C12 | C14 | H141 | 57.7° | 66.2° |
C13 | C12 | C14 | H142 | 177.0° | 173.8° |
C13 | C12 | C14 | H143 | 67.5° | 53.8° |
C13 | C12 | C15 | H151 | 56.4° | 60.1° |
C13 | C12 | C15 | H152 | 68.8° | 180.0° |
C13 | C12 | C15 | H153 | 178.3° | 60.0° |
C14 | C12 | C13 | H131 | 60.5° | 52.4° |
C14 | C12 | C13 | H132 | 64.8° | 172.4° |
C14 | C12 | C13 | H133 | 174.2° | 67.6° |
C12 | C14 | H141 | H142 | 125.3° | 120.0° |
C12 | C14 | H141 | H143 | 125.2° | 120.1° |
C12 | C14 | H142 | H143 | 118.7° | 120.1° |
C14 | C12 | C15 | H151 | 61.0° | 180.0° |
C14 | C12 | C15 | H152 | 173.7° | 60.1° |
C14 | C12 | C15 | H153 | 64.3° | 60.0° |
C15 | C12 | C13 | H131 | 57.1° | 172.4° |
C15 | C12 | C13 | H132 | 177.6° | 67.6° |
C15 | C12 | C13 | H133 | 68.2° | 52.4° |
C15 | C12 | C14 | H141 | 58.9° | 53.8° |
C15 | C12 | C14 | H142 | 66.5° | 66.2° |
C15 | C12 | C14 | H143 | 175.9° | 173.8° |
C12 | C15 | H151 | H152 | 125.2° | 119.9° |
C12 | C15 | H151 | H153 | 125.3° | 120.0° |
C12 | C15 | H152 | H153 | 117.3° | 120.1° |
H131 | C13 | H132 | H133 | 116.9° | 120.1° |
H141 | C14 | H142 | H143 | 118.7° | 119.9° |
H151 | C15 | H152 | H153 | 117.5° | 120.0° |
H161 | N16 | H162 | H163 | 118.3° | 120.1° |