Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | C7 | sing | 1.50Å | 1.51Å | |
C1 | N1 | sing | 1.47Å | 1.47Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.41Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.50Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.51Å | 1.53Å | |
C5 | C7 | doub | 1.29Å | 1.34Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C7 | H7 | sing | 1.08Å | 1.10Å | |
N1 | H12 | sing | 1.01Å | 1.02Å | |
N1 | H11 | sing | 1.01Å | 1.02Å | |
O2 | H2O1 | sing | 0.97Å | 0.95Å | |
O3 | H3O1 | sing | 0.97Å | 0.95Å | |
O4 | H4O1 | sing | 0.97Å | 0.95Å | |
O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C7 | 109.9° | 110.1° |
C2 | C1 | N1 | 115.6° | 109.4° |
C2 | C1 | H1 | 105.3° | 109.4° |
C1 | C2 | C3 | 114.4° | 108.6° |
C1 | C2 | O2 | 116.6° | 109.7° |
C1 | C2 | H2 | 100.5° | 109.6° |
C7 | C1 | N1 | 110.8° | 109.3° |
C7 | C1 | H1 | 110.6° | 109.3° |
C1 | C7 | C5 | 123.5° | 124.0° |
C1 | C7 | H7 | 124.3° | 118.0° |
N1 | C1 | H1 | 104.3° | 109.3° |
C1 | N1 | H12 | 115.6° | 106.7° |
C1 | N1 | H11 | 110.0° | 106.7° |
C3 | C2 | O2 | 110.3° | 109.6° |
C3 | C2 | H2 | 108.2° | 109.7° |
C2 | C3 | C4 | 112.6° | 108.4° |
C2 | C3 | O3 | 112.2° | 109.9° |
C2 | C3 | H3 | 104.1° | 109.7° |
O2 | C2 | H2 | 105.6° | 109.7° |
C2 | O2 | H2O1 | 116.6° | 106.8° |
C4 | C3 | O3 | 104.7° | 109.7° |
C4 | C3 | H3 | 111.6° | 109.6° |
C3 | C4 | C5 | 111.4° | 110.1° |
C3 | C4 | O4 | 108.2° | 109.3° |
C3 | C4 | H4 | 108.4° | 109.3° |
O3 | C3 | H3 | 111.9° | 109.6° |
C3 | O3 | H3O1 | 112.1° | 106.8° |
C5 | C4 | O4 | 107.2° | 109.4° |
C5 | C4 | H4 | 109.3° | 109.4° |
C4 | C5 | C6 | 111.2° | 118.0° |
C4 | C5 | C7 | 125.2° | 124.1° |
O4 | C4 | H4 | 112.4° | 109.3° |
C4 | O4 | H4O1 | 108.3° | 106.8° |
C6 | C5 | C7 | 119.2° | 118.0° |
C5 | C6 | O6 | 107.2° | 109.5° |
C5 | C6 | H62 | 113.1° | 109.5° |
C5 | C6 | H61 | 113.1° | 109.5° |
C5 | C7 | H7 | 112.2° | 117.9° |
O6 | C6 | H62 | 113.1° | 109.4° |
O6 | C6 | H61 | 113.0° | 109.4° |
C6 | O6 | H6 | 107.2° | 106.8° |
H62 | C6 | H61 | 97.4° | 109.5° |
H12 | N1 | H11 | 109.9° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C7 | N1 | 128.9° | 120.2° |
C2 | C1 | C7 | H1 | 115.9° | 120.2° |
C2 | C1 | N1 | H1 | 115.1° | 119.7° |
C1 | C2 | C3 | O2 | 133.8° | 119.8° |
C1 | C2 | C3 | H2 | 111.1° | 119.7° |
C1 | C2 | O2 | H2 | 110.6° | 120.4° |
C1 | C2 | C3 | C4 | 57.4° | 67.5° |
C1 | C2 | C3 | O3 | 175.3° | 172.7° |
C1 | C2 | C3 | H3 | 63.5° | 52.1° |
C2 | C1 | C7 | C5 | 11.8° | 17.1° |
C2 | C1 | C7 | H7 | 168.3° | 162.9° |
C2 | C1 | N1 | H12 | 180.0° | 179.7° |
C2 | C1 | N1 | H11 | 54.8° | 65.9° |
C1 | C2 | O2 | H2O1 | 179.9° | 60.8° |
C7 | C1 | N1 | H1 | 119.1° | 119.7° |
C7 | C1 | C2 | C3 | 43.9° | 49.5° |
C7 | C1 | C2 | O2 | 174.7° | 169.3° |
C7 | C1 | C2 | H2 | 71.8° | 70.3° |
C1 | C7 | C5 | C4 | 8.1° | 0.5° |
C1 | C7 | C5 | C6 | 162.6° | 179.5° |
C1 | C7 | C5 | H7 | 180.0° | 180.0° |
C7 | C1 | N1 | H12 | 54.2° | 59.7° |
C7 | C1 | N1 | H11 | 71.0° | 173.5° |
N1 | C1 | C2 | C3 | 82.3° | 70.7° |
N1 | C1 | C2 | O2 | 48.5° | 49.1° |
N1 | C1 | C2 | H2 | 161.9° | 169.6° |
N1 | C1 | C7 | C5 | 117.1° | 103.1° |
N1 | C1 | C7 | H7 | 62.8° | 76.9° |
C1 | N1 | H12 | H11 | 125.2° | 113.7° |
H1 | C1 | C2 | C3 | 163.1° | 169.6° |
H1 | C1 | C2 | O2 | 66.1° | 70.6° |
H1 | C1 | C2 | H2 | 47.4° | 49.9° |
H1 | C1 | C7 | C5 | 127.7° | 137.3° |
H1 | C1 | C7 | H7 | 52.4° | 42.7° |
H1 | C1 | N1 | H12 | 64.9° | 60.0° |
H1 | C1 | N1 | H11 | 169.9° | 53.8° |
C3 | C2 | O2 | H2 | 116.7° | 120.4° |
C2 | C3 | C4 | O3 | 122.1° | 119.9° |
C2 | C3 | C4 | H3 | 116.6° | 119.7° |
C2 | C3 | O3 | H3 | 116.6° | 120.6° |
C2 | C3 | C4 | C5 | 35.3° | 49.4° |
C2 | C3 | C4 | O4 | 152.9° | 169.6° |
C2 | C3 | C4 | H4 | 85.0° | 70.8° |
C3 | C2 | O2 | H2O1 | 47.3° | 180.0° |
C2 | C3 | O3 | H3O1 | 180.0° | 179.0° |
O2 | C2 | C3 | C4 | 168.7° | 172.7° |
O2 | C2 | C3 | O3 | 50.9° | 52.9° |
O2 | C2 | C3 | H3 | 70.3° | 67.7° |
H2 | C2 | C3 | C4 | 53.7° | 52.3° |
H2 | C2 | C3 | O3 | 64.1° | 67.6° |
H2 | C2 | C3 | H3 | 174.6° | 171.9° |
H2 | C2 | O2 | H2O1 | 69.5° | 59.6° |
C4 | C3 | O3 | H3 | 121.0° | 120.4° |
C3 | C4 | C5 | O4 | 118.2° | 120.2° |
C3 | C4 | C5 | H4 | 119.7° | 120.2° |
C3 | C4 | O4 | H4 | 119.6° | 119.6° |
C3 | C4 | C5 | C6 | 152.2° | 162.9° |
C3 | C4 | C5 | C7 | 4.0° | 17.1° |
C4 | C3 | O3 | H3O1 | 57.6° | 59.9° |
C3 | C4 | O4 | H4O1 | 180.0° | 179.4° |
O3 | C3 | C4 | C5 | 157.4° | 169.3° |
O3 | C3 | C4 | O4 | 85.0° | 70.4° |
O3 | C3 | C4 | H4 | 37.2° | 49.1° |
H3 | C3 | C4 | C5 | 81.3° | 70.3° |
H3 | C3 | C4 | O4 | 36.3° | 50.0° |
H3 | C3 | C4 | H4 | 158.4° | 169.5° |
H3 | C3 | O3 | H3O1 | 63.4° | 60.4° |
C5 | C4 | O4 | H4 | 120.1° | 119.7° |
C4 | C5 | C6 | C7 | 157.8° | 180.0° |
C4 | C5 | C6 | O6 | 87.2° | 180.0° |
C4 | C5 | C6 | H62 | 147.5° | 60.0° |
C4 | C5 | C6 | H61 | 38.1° | 60.1° |
C4 | C5 | C7 | H7 | 171.9° | 179.5° |
C5 | C4 | O4 | H4O1 | 59.7° | 59.9° |
O4 | C4 | C5 | C6 | 34.0° | 42.7° |
O4 | C4 | C5 | C7 | 122.2° | 137.2° |
H4 | C4 | C5 | C6 | 88.1° | 76.9° |
H4 | C4 | C5 | C7 | 115.7° | 103.1° |
H4 | C4 | O4 | H4O1 | 60.4° | 59.8° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | H62 | H61 | 119.0° | 120.0° |
C6 | C5 | C7 | H7 | 17.4° | 0.5° |
C5 | C6 | O6 | H6 | 180.0° | 180.0° |
C7 | C5 | C6 | O6 | 115.0° | 0.0° |
C7 | C5 | C6 | H62 | 10.3° | 120.0° |
C7 | C5 | C6 | H61 | 119.8° | 120.0° |
O6 | C6 | H62 | H61 | 119.0° | 120.0° |
H62 | C6 | O6 | H6 | 54.7° | 60.0° |
H61 | C6 | O6 | H6 | 54.7° | 60.0° |