Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C1 | N1 | sing | 1.47Å | 2.30Å | |
C1 | C7 | sing | 1.50Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.49Å | |
C2 | O2 | sing | 1.43Å | 1.41Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.50Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.50Å | 1.40Å | |
C4 | O4 | sing | 1.43Å | 1.45Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.51Å | 1.50Å | |
C5 | C7 | doub | 1.29Å | 1.42Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
N1 | HN11 | sing | 1.01Å | 1.02Å | |
N1 | HN12 | sing | 1.01Å | 1.02Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C7 | H7 | sing | 1.08Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N1 | 118.4° | 109.4° |
C2 | C1 | C7 | 113.7° | 110.1° |
C2 | C1 | H1 | 96.2° | 109.4° |
C1 | C2 | C3 | 110.1° | 108.6° |
C1 | C2 | O2 | 107.8° | 109.7° |
C1 | C2 | H2 | 110.2° | 109.6° |
N1 | C1 | C7 | 88.8° | 109.3° |
N1 | C1 | H1 | 118.7° | 109.3° |
C1 | N1 | HN11 | 118.4° | 106.7° |
C1 | N1 | HN12 | 109.0° | 106.7° |
C7 | C1 | H1 | 123.1° | 109.3° |
C1 | C7 | C5 | 122.5° | 124.0° |
C1 | C7 | H7 | 119.0° | 118.0° |
C3 | C2 | O2 | 109.5° | 109.6° |
C3 | C2 | H2 | 108.5° | 109.7° |
C2 | C3 | C4 | 110.6° | 108.4° |
C2 | C3 | O3 | 110.7° | 109.9° |
C2 | C3 | H3 | 107.4° | 109.7° |
O2 | C2 | H2 | 110.8° | 109.7° |
C2 | O2 | HO2 | 107.8° | 106.8° |
C4 | C3 | O3 | 107.8° | 109.7° |
C4 | C3 | H3 | 110.3° | 109.6° |
C3 | C4 | C5 | 113.0° | 110.1° |
C3 | C4 | O4 | 111.9° | 109.3° |
C3 | C4 | H4 | 106.1° | 109.3° |
O3 | C3 | H3 | 110.2° | 109.6° |
C3 | O3 | HO3 | 110.7° | 106.8° |
C5 | C4 | O4 | 112.0° | 109.4° |
C5 | C4 | H4 | 106.1° | 109.4° |
C4 | C5 | C6 | 111.4° | 118.0° |
C4 | C5 | C7 | 121.3° | 124.1° |
O4 | C4 | H4 | 107.3° | 109.3° |
C4 | O4 | HO4 | 111.9° | 106.8° |
C6 | C5 | C7 | 106.4° | 118.0° |
C5 | C6 | O6 | 113.2° | 109.5° |
C5 | C6 | H61 | 110.9° | 109.5° |
C5 | C6 | H62 | 110.8° | 109.5° |
C5 | C7 | H7 | 118.5° | 117.9° |
O6 | C6 | H61 | 110.8° | 109.4° |
O6 | C6 | H62 | 110.9° | 109.4° |
C6 | O6 | HO6 | 113.2° | 106.8° |
H61 | C6 | H62 | 99.4° | 109.5° |
HN11 | N1 | HN12 | 109.0° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N1 | C7 | 116.4° | 120.6° |
C2 | C1 | N1 | H1 | 115.9° | 119.7° |
C2 | C1 | C7 | H1 | 115.2° | 120.2° |
C1 | C2 | C3 | O2 | 118.3° | 119.8° |
C1 | C2 | C3 | H2 | 120.6° | 119.7° |
C1 | C2 | O2 | H2 | 120.6° | 120.4° |
C1 | C2 | C3 | C4 | 61.6° | 67.5° |
C1 | C2 | C3 | O3 | 179.0° | 172.7° |
C1 | C2 | C3 | H3 | 58.7° | 52.1° |
C2 | C1 | C7 | C5 | 12.1° | 17.1° |
C2 | C1 | N1 | HN11 | 180.0° | 179.7° |
C2 | C1 | N1 | HN12 | 54.8° | 65.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.8° |
C2 | C1 | C7 | H7 | 167.9° | 162.9° |
N1 | C1 | C7 | H1 | 124.1° | 119.6° |
N1 | C1 | C2 | C3 | 60.2° | 70.7° |
N1 | C1 | C2 | O2 | 59.2° | 49.1° |
N1 | C1 | C2 | H2 | 179.8° | 169.6° |
N1 | C1 | C7 | C5 | 108.6° | 103.1° |
C1 | N1 | HN11 | HN12 | 125.2° | 113.7° |
N1 | C1 | C7 | H7 | 71.4° | 76.9° |
C7 | C1 | C2 | C3 | 42.0° | 49.5° |
C7 | C1 | C2 | O2 | 161.4° | 169.3° |
C7 | C1 | C2 | H2 | 77.6° | 70.3° |
C1 | C7 | C5 | C4 | 0.6° | 0.5° |
C1 | C7 | C5 | C6 | 129.2° | 179.5° |
C1 | C7 | C5 | H7 | 180.0° | 180.0° |
C7 | C1 | N1 | HN11 | 63.5° | 59.7° |
C7 | C1 | N1 | HN12 | 61.7° | 173.5° |
H1 | C1 | C2 | C3 | 172.3° | 169.6° |
H1 | C1 | C2 | O2 | 68.3° | 70.6° |
H1 | C1 | C2 | H2 | 52.7° | 49.9° |
H1 | C1 | C7 | C5 | 127.3° | 137.3° |
H1 | C1 | N1 | HN11 | 64.2° | 60.0° |
H1 | C1 | N1 | HN12 | 170.6° | 53.8° |
H1 | C1 | C7 | H7 | 52.7° | 42.7° |
C3 | C2 | O2 | H2 | 119.7° | 120.4° |
C2 | C3 | C4 | O3 | 121.1° | 119.9° |
C2 | C3 | C4 | H3 | 118.6° | 119.7° |
C2 | C3 | O3 | H3 | 118.6° | 120.6° |
C2 | C3 | C4 | C5 | 50.2° | 49.4° |
C2 | C3 | C4 | O4 | 177.7° | 169.6° |
C2 | C3 | C4 | H4 | 65.6° | 70.8° |
C3 | C2 | O2 | HO2 | 60.3° | 180.0° |
C2 | C3 | O3 | HO3 | 180.0° | 179.0° |
O2 | C2 | C3 | C4 | 180.0° | 172.7° |
O2 | C2 | C3 | O3 | 60.7° | 52.9° |
O2 | C2 | C3 | H3 | 59.6° | 67.7° |
H2 | C2 | C3 | C4 | 59.0° | 52.3° |
H2 | C2 | C3 | O3 | 60.3° | 67.6° |
H2 | C2 | C3 | H3 | 179.4° | 171.9° |
H2 | C2 | O2 | HO2 | 59.4° | 59.6° |
C4 | C3 | O3 | H3 | 120.4° | 120.4° |
C3 | C4 | C5 | O4 | 127.4° | 120.2° |
C3 | C4 | C5 | H4 | 115.9° | 120.2° |
C3 | C4 | O4 | H4 | 116.0° | 119.6° |
C3 | C4 | C5 | C6 | 146.0° | 162.9° |
C3 | C4 | C5 | C7 | 19.7° | 17.1° |
C4 | C3 | O3 | HO3 | 59.0° | 59.9° |
C3 | C4 | O4 | HO4 | 180.0° | 179.4° |
O3 | C3 | C4 | C5 | 171.3° | 169.3° |
O3 | C3 | C4 | O4 | 61.3° | 70.4° |
O3 | C3 | C4 | H4 | 55.4° | 49.1° |
H3 | C3 | C4 | C5 | 68.4° | 70.3° |
H3 | C3 | C4 | O4 | 59.0° | 50.0° |
H3 | C3 | C4 | H4 | 175.8° | 169.5° |
H3 | C3 | O3 | HO3 | 61.4° | 60.4° |
C5 | C4 | O4 | H4 | 116.0° | 119.7° |
C4 | C5 | C6 | C7 | 134.2° | 180.0° |
C4 | C5 | C6 | O6 | 83.2° | 180.0° |
C4 | C5 | C6 | H61 | 151.5° | 60.0° |
C4 | C5 | C6 | H62 | 42.1° | 60.1° |
C5 | C4 | O4 | HO4 | 52.0° | 59.9° |
C4 | C5 | C7 | H7 | 179.4° | 179.5° |
O4 | C4 | C5 | C6 | 86.5° | 42.7° |
O4 | C4 | C5 | C7 | 147.1° | 137.2° |
H4 | C4 | C5 | C6 | 30.2° | 76.9° |
H4 | C4 | C5 | C7 | 96.2° | 103.1° |
H4 | C4 | O4 | HO4 | 64.0° | 59.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 116.7° | 120.0° |
C6 | C5 | C7 | H7 | 50.8° | 0.5° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
C7 | C5 | C6 | O6 | 51.0° | 0.0° |
C7 | C5 | C6 | H61 | 74.3° | 120.0° |
C7 | C5 | C6 | H62 | 176.3° | 120.0° |
O6 | C6 | H61 | H62 | 116.7° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |