NK2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O7 | C7 | sing | 1.42Å | 1.43Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C7 | C6 | sing | 1.53Å | 1.54Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C6 | C5 | sing | 1.53Å | 1.54Å | |
C6 | S1 | sing | 1.83Å | 1.80Å | |
C6 | H6 | sing | 1.10Å | 1.10Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | H51 | sing | 1.10Å | 1.10Å | |
C5 | H52 | sing | 1.10Å | 1.10Å | |
C4 | C3 | sing | 1.53Å | 1.54Å | |
C4 | H41 | sing | 1.10Å | 1.10Å | |
C4 | H42 | sing | 1.10Å | 1.10Å | |
C3 | C2 | sing | 1.52Å | 1.53Å | |
C3 | H31 | sing | 1.10Å | 1.10Å | |
C3 | H32 | sing | 1.10Å | 1.10Å | |
C2 | S1 | sing | 1.82Å | 1.80Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
S1 | C9 | sing | 1.85Å | 1.81Å | |
C9 | C8 | sing | 1.53Å | 1.53Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C8 | O8 | sing | 1.43Å | 1.42Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | O7 | HO7 | 109.5° | 106.9° |
O7 | C7 | C6 | 111.4° | 110.6° |
O7 | C7 | C8 | 114.5° | 111.2° |
O7 | C7 | H7 | 104.2° | 107.7° |
C6 | C7 | C8 | 108.8° | 105.7° |
C6 | C7 | H7 | 110.5° | 112.0° |
C7 | C6 | C5 | 113.3° | 116.5° |
C7 | C6 | S1 | 96.5° | 106.5° |
C7 | C6 | H6 | 118.7° | 108.4° |
C8 | C7 | H7 | 107.1° | 109.8° |
C7 | C8 | C9 | 109.1° | 107.1° |
C7 | C8 | O8 | 111.9° | 111.3° |
C7 | C8 | H8 | 107.9° | 111.3° |
C5 | C6 | S1 | 117.9° | 112.6° |
C5 | C6 | H6 | 97.6° | 106.7° |
C6 | C5 | C4 | 114.6° | 115.2° |
C6 | C5 | H51 | 107.8° | 108.7° |
C6 | C5 | H52 | 106.7° | 109.4° |
S1 | C6 | H6 | 114.2° | 105.5° |
C6 | S1 | C2 | 104.2° | 96.7° |
C6 | S1 | C9 | 99.7° | 92.6° |
C4 | C5 | H51 | 107.8° | 108.2° |
C4 | C5 | H52 | 106.6° | 108.8° |
C5 | C4 | C3 | 114.6° | 112.2° |
C5 | C4 | H41 | 107.8° | 108.9° |
C5 | C4 | H42 | 106.6° | 110.1° |
H51 | C5 | H52 | 113.5° | 106.2° |
C3 | C4 | H41 | 107.8° | 109.0° |
C3 | C4 | H42 | 106.6° | 109.9° |
C4 | C3 | C2 | 114.7° | 111.5° |
C4 | C3 | H31 | 107.8° | 108.8° |
C4 | C3 | H32 | 106.6° | 109.9° |
H41 | C4 | H42 | 113.6° | 106.5° |
C2 | C3 | H31 | 107.8° | 109.0° |
C2 | C3 | H32 | 106.6° | 110.6° |
C3 | C2 | S1 | 110.1° | 111.0° |
C3 | C2 | H21 | 109.3° | 110.0° |
C3 | C2 | H22 | 109.2° | 110.2° |
H31 | C3 | H32 | 113.6° | 106.9° |
S1 | C2 | H21 | 109.3° | 111.2° |
S1 | C2 | H22 | 109.1° | 106.6° |
C2 | S1 | C9 | 111.0° | 96.2° |
H21 | C2 | H22 | 110.0° | 107.7° |
S1 | C9 | C8 | 102.7° | 107.8° |
S1 | C9 | H91 | 111.8° | 107.1° |
S1 | C9 | H92 | 113.3° | 109.2° |
C8 | C9 | H91 | 111.8° | 111.9° |
C8 | C9 | H92 | 113.2° | 111.8° |
C9 | C8 | O8 | 108.8° | 109.8° |
C9 | C8 | H8 | 111.0° | 111.3° |
H91 | C9 | H92 | 104.3° | 108.9° |
O8 | C8 | H8 | 108.2° | 106.1° |
C8 | O8 | HO8 | 109.5° | 106.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O7 | C7 | C6 | C8 | 127.2° | 120.4° |
O7 | C7 | C6 | H7 | 115.4° | 120.1° |
O7 | C7 | C8 | H7 | 115.1° | 119.0° |
O7 | C7 | C6 | C5 | 59.9° | 71.0° |
O7 | C7 | C6 | S1 | 175.9° | 162.4° |
O7 | C7 | C6 | H6 | 53.8° | 49.3° |
O7 | C7 | C8 | C9 | 172.0° | 167.3° |
O7 | C7 | C8 | O8 | 51.6° | 47.3° |
O7 | C7 | C8 | H8 | 67.3° | 70.8° |
HO7 | O7 | C7 | C6 | 147.5° | 64.3° |
HO7 | O7 | C7 | C8 | 88.4° | 52.8° |
HO7 | O7 | C7 | H7 | 28.3° | 173.1° |
C6 | C7 | C8 | H7 | 119.5° | 121.0° |
C7 | C6 | C5 | S1 | 111.6° | 123.5° |
C7 | C6 | C5 | H6 | 125.9° | 121.2° |
C7 | C6 | S1 | H6 | 125.5° | 115.1° |
C7 | C6 | C5 | C4 | 69.6° | 66.9° |
C7 | C6 | C5 | H51 | 50.5° | 171.6° |
C7 | C6 | C5 | H52 | 172.7° | 56.0° |
C7 | C6 | S1 | C2 | 81.4° | 75.7° |
C7 | C6 | S1 | C9 | 33.3° | 20.9° |
C6 | C7 | C8 | C9 | 46.5° | 47.3° |
C6 | C7 | C8 | O8 | 73.8° | 72.7° |
C6 | C7 | C8 | H8 | 167.3° | 169.2° |
C8 | C7 | C6 | C5 | 172.9° | 168.6° |
C8 | C7 | C6 | S1 | 48.7° | 42.0° |
C8 | C7 | C6 | H6 | 73.5° | 71.1° |
C7 | C8 | C9 | S1 | 18.1° | 31.1° |
C7 | C8 | C9 | O8 | 122.3° | 120.9° |
C7 | C8 | C9 | H8 | 118.8° | 121.9° |
C7 | C8 | C9 | H91 | 101.9° | 148.7° |
C7 | C8 | C9 | H92 | 140.6° | 88.9° |
C7 | C8 | O8 | H8 | 118.7° | 121.2° |
C7 | C8 | O8 | HO8 | 2.3° | 146.5° |
H7 | C7 | C6 | C5 | 55.6° | 49.1° |
H7 | C7 | C6 | S1 | 68.6° | 77.5° |
H7 | C7 | C6 | H6 | 169.2° | 169.4° |
H7 | C7 | C8 | C9 | 73.0° | 73.7° |
H7 | C7 | C8 | O8 | 166.7° | 166.3° |
H7 | C7 | C8 | H8 | 47.8° | 48.2° |
C5 | C6 | S1 | H6 | 113.7° | 116.0° |
C6 | C5 | C4 | H51 | 120.0° | 121.8° |
C6 | C5 | C4 | H52 | 117.7° | 123.2° |
C6 | C5 | H51 | H52 | 117.9° | 117.6° |
C6 | C5 | C4 | C3 | 49.9° | 56.2° |
C6 | C5 | C4 | H41 | 70.0° | 177.0° |
C6 | C5 | C4 | H42 | 167.7° | 66.6° |
C5 | C6 | S1 | C2 | 39.3° | 53.1° |
C5 | C6 | S1 | C9 | 154.0° | 149.7° |
S1 | C6 | C5 | C4 | 42.0° | 56.6° |
S1 | C6 | C5 | H51 | 162.0° | 64.9° |
S1 | C6 | C5 | H52 | 75.7° | 179.5° |
C6 | S1 | C2 | C3 | 46.6° | 58.8° |
C6 | S1 | C2 | C9 | 106.4° | 93.4° |
C6 | S1 | C2 | H21 | 73.4° | 64.0° |
C6 | S1 | C2 | H22 | 166.4° | 178.9° |
C6 | S1 | C9 | C8 | 10.2° | 5.9° |
C6 | S1 | C9 | H91 | 130.2° | 126.5° |
C6 | S1 | C9 | H92 | 112.3° | 115.8° |
H6 | C6 | C5 | C4 | 164.6° | 171.9° |
H6 | C6 | C5 | H51 | 75.4° | 50.4° |
H6 | C6 | C5 | H52 | 46.9° | 65.2° |
H6 | C6 | S1 | C2 | 153.1° | 169.2° |
H6 | C6 | S1 | C9 | 92.3° | 94.3° |
C4 | C5 | H51 | H52 | 117.9° | 116.7° |
C5 | C4 | C3 | H41 | 120.0° | 120.7° |
C5 | C4 | C3 | H42 | 117.7° | 122.9° |
C5 | C4 | H41 | H42 | 117.9° | 118.7° |
C5 | C4 | C3 | C2 | 62.6° | 61.2° |
C5 | C4 | C3 | H31 | 177.4° | 178.6° |
C5 | C4 | C3 | H32 | 55.1° | 61.9° |
H51 | C5 | C4 | C3 | 169.9° | 65.6° |
H51 | C5 | C4 | H41 | 50.0° | 55.2° |
H51 | C5 | C4 | H42 | 72.3° | 171.6° |
H52 | C5 | C4 | C3 | 67.8° | 179.5° |
H52 | C5 | C4 | H41 | 172.2° | 59.8° |
H52 | C5 | C4 | H42 | 49.9° | 56.6° |
C3 | C4 | H41 | H42 | 117.9° | 118.6° |
C4 | C3 | C2 | H31 | 120.0° | 120.1° |
C4 | C3 | C2 | H32 | 117.7° | 122.7° |
C4 | C3 | H31 | H32 | 117.9° | 118.7° |
C4 | C3 | C2 | S1 | 61.1° | 67.3° |
C4 | C3 | C2 | H21 | 58.9° | 56.2° |
C4 | C3 | C2 | H22 | 179.2° | 174.8° |
H41 | C4 | C3 | C2 | 57.4° | 178.1° |
H41 | C4 | C3 | H31 | 62.6° | 57.9° |
H41 | C4 | C3 | H32 | 175.1° | 58.8° |
H42 | C4 | C3 | C2 | 179.7° | 61.8° |
H42 | C4 | C3 | H31 | 59.7° | 58.5° |
H42 | C4 | C3 | H32 | 62.6° | 175.2° |
C2 | C3 | H31 | H32 | 117.8° | 119.6° |
C3 | C2 | S1 | H21 | 120.0° | 122.8° |
C3 | C2 | S1 | H22 | 119.8° | 120.1° |
C3 | C2 | H21 | H22 | 119.8° | 120.1° |
C3 | C2 | S1 | C9 | 153.0° | 152.2° |
H31 | C3 | C2 | S1 | 178.9° | 172.6° |
H31 | C3 | C2 | H21 | 61.1° | 63.9° |
H31 | C3 | C2 | H22 | 59.1° | 54.7° |
H32 | C3 | C2 | S1 | 56.6° | 55.3° |
H32 | C3 | C2 | H21 | 176.6° | 178.9° |
H32 | C3 | C2 | H22 | 63.1° | 62.5° |
S1 | C2 | H21 | H22 | 119.7° | 116.5° |
C2 | S1 | C9 | C8 | 99.2° | 102.9° |
C2 | S1 | C9 | H91 | 20.8° | 136.5° |
C2 | S1 | C9 | H92 | 138.3° | 18.7° |
H21 | C2 | S1 | C9 | 33.0° | 29.4° |
H22 | C2 | S1 | C9 | 87.2° | 87.7° |
S1 | C9 | C8 | H91 | 120.0° | 117.5° |
S1 | C9 | C8 | H92 | 122.5° | 120.1° |
S1 | C9 | H91 | H92 | 122.8° | 118.0° |
S1 | C9 | C8 | O8 | 104.2° | 89.8° |
S1 | C9 | C8 | H8 | 136.9° | 153.0° |
C8 | C9 | H91 | H92 | 122.7° | 124.1° |
C9 | C8 | O8 | H8 | 120.7° | 120.4° |
C9 | C8 | O8 | HO8 | 122.8° | 28.1° |
H91 | C9 | C8 | O8 | 135.8° | 27.7° |
H91 | C9 | C8 | H8 | 16.9° | 89.5° |
H92 | C9 | C8 | O8 | 18.3° | 150.1° |
H92 | C9 | C8 | H8 | 100.6° | 32.9° |
H8 | C8 | O8 | HO8 | 116.4° | 92.3° |