Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | sing | 1.43Å | 1.44Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | C3 | sing | 1.43Å | 1.47Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | C4 | sing | 1.43Å | 1.40Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | C6 | sing | 1.43Å | 1.48Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O5 | C8 | sing | 1.43Å | 1.45Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
N1 | C1 | sing | 1.47Å | 1.52Å | |
N1 | C5 | sing | 1.47Å | 1.51Å | |
N1 | C7 | sing | 1.47Å | 1.49Å | |
C1 | C2 | sing | 1.53Å | 1.49Å | |
C1 | C3 | sing | 1.53Å | 1.56Å | |
C1 | C4 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | O1 | HO1 | 108.4° | 106.8° |
O1 | C2 | C1 | 108.4° | 109.5° |
O1 | C2 | H21 | 112.6° | 109.5° |
O1 | C2 | H22 | 112.6° | 109.5° |
C3 | O2 | HO2 | 105.9° | 106.9° |
O2 | C3 | C1 | 105.9° | 109.4° |
O2 | C3 | H31 | 113.5° | 109.4° |
O2 | C3 | H32 | 113.5° | 109.5° |
C4 | O3 | HO3 | 110.3° | 106.8° |
O3 | C4 | C1 | 110.2° | 109.5° |
O3 | C4 | H41 | 111.9° | 109.5° |
O3 | C4 | H42 | 111.9° | 109.4° |
C6 | O4 | HO4 | 110.5° | 106.8° |
O4 | C6 | C5 | 110.5° | 109.5° |
O4 | C6 | H61 | 111.8° | 109.5° |
O4 | C6 | H62 | 111.9° | 109.5° |
C8 | O5 | HO5 | 104.3° | 106.8° |
O5 | C8 | C7 | 104.3° | 109.4° |
O5 | C8 | H81 | 114.2° | 109.4° |
O5 | C8 | H82 | 114.2° | 109.4° |
C1 | N1 | C5 | 113.9° | 106.8° |
C1 | N1 | C7 | 107.3° | 106.7° |
N1 | C1 | C2 | 111.6° | 109.5° |
N1 | C1 | C3 | 109.4° | 109.5° |
N1 | C1 | C4 | 116.6° | 109.5° |
C5 | N1 | C7 | 109.9° | 106.7° |
N1 | C5 | C6 | 113.1° | 109.5° |
N1 | C5 | H51 | 110.9° | 109.5° |
N1 | C5 | H52 | 110.9° | 109.5° |
N1 | C7 | C8 | 108.1° | 109.5° |
N1 | C7 | H71 | 112.7° | 109.5° |
N1 | C7 | H72 | 112.7° | 109.4° |
C2 | C1 | C3 | 108.0° | 109.4° |
C2 | C1 | C4 | 104.3° | 109.4° |
C1 | C2 | H21 | 112.6° | 109.4° |
C1 | C2 | H22 | 112.6° | 109.5° |
C3 | C1 | C4 | 106.4° | 109.5° |
C1 | C3 | H31 | 113.6° | 109.5° |
C1 | C3 | H32 | 113.6° | 109.5° |
C1 | C4 | H41 | 111.9° | 109.5° |
C1 | C4 | H42 | 111.9° | 109.5° |
H21 | C2 | H22 | 97.8° | 109.5° |
H31 | C3 | H32 | 96.9° | 109.5° |
H41 | C4 | H42 | 98.5° | 109.4° |
C6 | C5 | H51 | 110.9° | 109.4° |
C6 | C5 | H52 | 110.9° | 109.4° |
C5 | C6 | H61 | 111.8° | 109.4° |
C5 | C6 | H62 | 111.8° | 109.5° |
H51 | C5 | H52 | 99.4° | 109.5° |
H61 | C6 | H62 | 98.6° | 109.5° |
C8 | C7 | H71 | 112.7° | 109.5° |
C8 | C7 | H72 | 112.7° | 109.5° |
C7 | C8 | H81 | 114.1° | 109.5° |
C7 | C8 | H82 | 114.1° | 109.5° |
H71 | C7 | H72 | 97.7° | 109.5° |
H81 | C8 | H82 | 96.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C1 | N1 | 50.5° | 59.0° |
O1 | C2 | C1 | H21 | 125.3° | 120.0° |
O1 | C2 | C1 | H22 | 125.3° | 120.0° |
O1 | C2 | C1 | C3 | 69.8° | 179.1° |
O1 | C2 | C1 | C4 | 177.2° | 61.0° |
O1 | C2 | H21 | H22 | 118.6° | 120.0° |
HO1 | O1 | C2 | C1 | 179.9° | 179.9° |
HO1 | O1 | C2 | H21 | 54.8° | 60.0° |
HO1 | O1 | C2 | H22 | 54.7° | 60.1° |
O2 | C3 | C1 | N1 | 150.3° | 67.2° |
O2 | C3 | C1 | C2 | 28.6° | 172.8° |
O2 | C3 | C1 | H31 | 125.2° | 119.9° |
O2 | C3 | C1 | H32 | 125.3° | 120.0° |
O2 | C3 | C1 | C4 | 82.9° | 52.9° |
O2 | C3 | H31 | H32 | 119.4° | 120.0° |
HO2 | O2 | C3 | C1 | 180.0° | 180.0° |
HO2 | O2 | C3 | H31 | 54.7° | 60.1° |
HO2 | O2 | C3 | H32 | 54.7° | 60.0° |
O3 | C4 | C1 | N1 | 61.5° | 56.8° |
O3 | C4 | C1 | C2 | 175.0° | 63.1° |
O3 | C4 | C1 | C3 | 60.9° | 176.9° |
O3 | C4 | C1 | H41 | 125.2° | 120.1° |
O3 | C4 | C1 | H42 | 125.3° | 119.9° |
O3 | C4 | H41 | H42 | 117.8° | 119.9° |
HO3 | O3 | C4 | C1 | 180.0° | 175.2° |
HO3 | O3 | C4 | H41 | 54.7° | 64.7° |
HO3 | O3 | C4 | H42 | 54.7° | 55.2° |
O4 | C6 | C5 | N1 | 64.3° | 86.3° |
O4 | C6 | C5 | H61 | 125.2° | 119.9° |
O4 | C6 | C5 | H62 | 125.3° | 120.0° |
O4 | C6 | C5 | H51 | 170.4° | 153.6° |
O4 | C6 | C5 | H52 | 60.9° | 33.7° |
O4 | C6 | H61 | H62 | 117.8° | 120.1° |
HO4 | O4 | C6 | C5 | 180.0° | 174.9° |
HO4 | O4 | C6 | H61 | 54.8° | 65.1° |
HO4 | O4 | C6 | H62 | 54.7° | 54.9° |
O5 | C8 | C7 | N1 | 49.5° | 75.6° |
O5 | C8 | C7 | H81 | 125.3° | 119.9° |
O5 | C8 | C7 | H82 | 125.3° | 120.0° |
O5 | C8 | C7 | H71 | 75.8° | 44.5° |
O5 | C8 | C7 | H72 | 174.7° | 164.5° |
O5 | C8 | H81 | H82 | 120.1° | 119.9° |
HO5 | O5 | C8 | C7 | 180.0° | 180.0° |
HO5 | O5 | C8 | H81 | 54.7° | 60.0° |
HO5 | O5 | C8 | H82 | 54.8° | 60.0° |
C1 | N1 | C5 | C7 | 120.4° | 113.9° |
N1 | C1 | C2 | C3 | 120.3° | 120.0° |
N1 | C1 | C2 | C4 | 126.7° | 120.0° |
N1 | C1 | C3 | C4 | 126.8° | 120.1° |
N1 | C1 | C2 | H21 | 74.9° | 61.0° |
N1 | C1 | C2 | H22 | 175.7° | 179.0° |
N1 | C1 | C3 | H31 | 84.5° | 172.9° |
N1 | C1 | C3 | H32 | 25.0° | 52.8° |
N1 | C1 | C4 | H41 | 173.2° | 176.9° |
N1 | C1 | C4 | H42 | 63.8° | 63.1° |
C1 | N1 | C5 | C6 | 140.8° | 72.7° |
C1 | N1 | C5 | H51 | 93.9° | 167.3° |
C1 | N1 | C5 | H52 | 15.5° | 47.3° |
C1 | N1 | C7 | C8 | 172.2° | 83.2° |
C1 | N1 | C7 | H71 | 46.9° | 156.7° |
C1 | N1 | C7 | H72 | 62.6° | 36.8° |
C5 | N1 | C1 | C2 | 162.6° | 34.9° |
C5 | N1 | C1 | C3 | 43.2° | 85.1° |
C5 | N1 | C1 | C4 | 77.6° | 154.8° |
N1 | C5 | C6 | H51 | 125.3° | 120.1° |
N1 | C5 | C6 | H52 | 125.3° | 120.0° |
N1 | C5 | H51 | H52 | 116.7° | 120.0° |
N1 | C5 | C6 | H61 | 170.4° | 33.6° |
N1 | C5 | C6 | H62 | 61.0° | 153.7° |
C5 | N1 | C7 | C8 | 63.5° | 162.9° |
C5 | N1 | C7 | H71 | 171.2° | 42.9° |
C5 | N1 | C7 | H72 | 61.8° | 77.1° |
C7 | N1 | C1 | C2 | 75.5° | 79.0° |
C7 | N1 | C1 | C3 | 165.0° | 161.1° |
C7 | N1 | C1 | C4 | 44.2° | 41.0° |
C7 | N1 | C5 | C6 | 98.9° | 173.5° |
C7 | N1 | C5 | H51 | 26.5° | 53.4° |
C7 | N1 | C5 | H52 | 135.9° | 66.6° |
N1 | C7 | C8 | H71 | 125.3° | 120.0° |
N1 | C7 | C8 | H72 | 125.2° | 119.9° |
N1 | C7 | H71 | H72 | 118.6° | 119.9° |
N1 | C7 | C8 | H81 | 75.8° | 164.5° |
N1 | C7 | C8 | H82 | 174.8° | 44.4° |
C2 | C1 | C3 | C4 | 111.5° | 119.9° |
C1 | C2 | H21 | H22 | 118.5° | 120.0° |
C2 | C1 | C3 | H31 | 153.9° | 52.9° |
C2 | C1 | C3 | H32 | 96.6° | 67.2° |
C2 | C1 | C4 | H41 | 49.7° | 57.0° |
C2 | C1 | C4 | H42 | 59.7° | 176.9° |
C3 | C1 | C2 | H21 | 164.9° | 59.1° |
C3 | C1 | C2 | H22 | 55.4° | 60.9° |
C1 | C3 | H31 | H32 | 119.5° | 120.1° |
C3 | C1 | C4 | H41 | 64.4° | 63.0° |
C3 | C1 | C4 | H42 | 173.8° | 57.0° |
C4 | C1 | C2 | H21 | 51.9° | 179.0° |
C4 | C1 | C2 | H22 | 57.6° | 59.0° |
C4 | C1 | C3 | H31 | 42.3° | 67.0° |
C4 | C1 | C3 | H32 | 151.8° | 172.9° |
C1 | C4 | H41 | H42 | 117.8° | 120.0° |
C6 | C5 | H51 | H52 | 116.8° | 119.9° |
C5 | C6 | H61 | H62 | 117.7° | 120.0° |
H51 | C5 | C6 | H61 | 45.1° | 86.4° |
H51 | C5 | C6 | H62 | 64.3° | 33.6° |
H52 | C5 | C6 | H61 | 64.3° | 153.6° |
H52 | C5 | C6 | H62 | 173.7° | 86.3° |
C8 | C7 | H71 | H72 | 118.7° | 120.0° |
C7 | C8 | H81 | H82 | 120.0° | 120.1° |
H71 | C7 | C8 | H81 | 159.0° | 75.4° |
H71 | C7 | C8 | H82 | 49.5° | 164.4° |
H72 | C7 | C8 | H81 | 49.4° | 44.6° |
H72 | C7 | C8 | H82 | 60.0° | 75.5° |