49A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.47Å | 1.40Å | |
C1 | O1A | doub | 1.21Å | 1.25Å | |
C1 | O1B | sing | 1.35Å | 1.25Å | |
C2 | C3 | doub | 1.32Å | 1.38Å | |
C2 | O6 | sing | 1.34Å | 1.39Å | |
C3 | C4 | sing | 1.51Å | 1.54Å | |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.54Å | 1.52Å | |
C4 | N4 | sing | 1.47Å | 1.47Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | N5 | sing | 1.46Å | 1.48Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.58Å | |
C6 | O6 | sing | 1.42Å | 1.45Å | |
C6 | H6 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | O7 | sing | 1.43Å | 1.44Å | |
C7 | H7 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | O8 | sing | 1.43Å | 1.40Å | |
C8 | H8 | sing | 1.09Å | 1.11Å | |
C9 | N9 | sing | 1.47Å | 1.49Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C10 | N5 | sing | 1.35Å | 1.33Å | |
C10 | O10 | doub | 1.21Å | 1.23Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C11 | H113 | sing | 1.09Å | 1.11Å | |
N5 | HN5 | sing | 0.97Å | 1.02Å | |
O1B | HOB1 | sing | 0.97Å | 0.95Å | |
N4 | HN41 | sing | 1.01Å | 1.02Å | |
N4 | HN42 | sing | 1.01Å | 1.02Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
N9 | HN91 | sing | 1.01Å | 1.02Å | |
N9 | HN92 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1A | 117.3° | 120.0° |
C2 | C1 | O1B | 120.4° | 120.0° |
C1 | C2 | C3 | 124.8° | 116.7° |
C1 | C2 | O6 | 115.9° | 116.8° |
O1A | C1 | O1B | 122.3° | 120.0° |
C1 | O1B | HOB1 | 120.5° | 120.0° |
C3 | C2 | O6 | 119.2° | 126.4° |
C2 | C3 | C4 | 121.1° | 122.3° |
C2 | C3 | H3 | 113.9° | 118.9° |
C2 | O6 | C6 | 120.4° | 110.3° |
C4 | C3 | H3 | 125.0° | 118.8° |
C3 | C4 | C5 | 112.1° | 108.1° |
C3 | C4 | N4 | 108.4° | 109.8° |
C3 | C4 | H4 | 107.9° | 109.8° |
C5 | C4 | N4 | 107.5° | 109.7° |
C5 | C4 | H4 | 108.8° | 109.7° |
C4 | C5 | C6 | 107.9° | 107.5° |
C4 | C5 | N5 | 110.7° | 109.9° |
C4 | C5 | H5 | 109.9° | 109.9° |
N4 | C4 | H4 | 112.3° | 109.8° |
C4 | N4 | HN41 | 108.4° | 106.7° |
C4 | N4 | HN42 | 112.6° | 106.7° |
C6 | C5 | N5 | 110.0° | 109.9° |
C6 | C5 | H5 | 110.6° | 109.9° |
C5 | C6 | C7 | 114.5° | 109.6° |
C5 | C6 | O6 | 109.5° | 109.3° |
C5 | C6 | H6 | 105.0° | 109.4° |
N5 | C5 | H5 | 107.7° | 109.8° |
C5 | N5 | C10 | 123.3° | 120.1° |
C5 | N5 | HN5 | 124.0° | 119.9° |
C7 | C6 | O6 | 106.5° | 109.6° |
C7 | C6 | H6 | 108.2° | 109.5° |
C6 | C7 | C8 | 107.7° | 109.5° |
C6 | C7 | O7 | 110.4° | 109.5° |
C6 | C7 | H7 | 110.6° | 109.6° |
O6 | C6 | H6 | 113.4° | 109.5° |
C8 | C7 | O7 | 111.1° | 109.4° |
C8 | C7 | H7 | 109.9° | 109.5° |
C7 | C8 | C9 | 112.6° | 109.5° |
C7 | C8 | O8 | 109.0° | 109.4° |
C7 | C8 | H8 | 107.5° | 109.5° |
O7 | C7 | H7 | 107.2° | 109.4° |
C7 | O7 | HO7 | 110.4° | 106.8° |
C9 | C8 | O8 | 109.1° | 109.4° |
C9 | C8 | H8 | 107.5° | 109.5° |
C8 | C9 | N9 | 112.3° | 109.5° |
C8 | C9 | H91 | 111.2° | 109.4° |
C8 | C9 | H92 | 111.2° | 109.5° |
O8 | C8 | H8 | 111.2° | 109.4° |
C8 | O8 | HO8 | 109.0° | 106.8° |
N9 | C9 | H91 | 111.2° | 109.5° |
N9 | C9 | H92 | 111.2° | 109.5° |
C9 | N9 | HN91 | 112.3° | 106.6° |
C9 | N9 | HN92 | 111.2° | 106.7° |
H91 | C9 | H92 | 99.2° | 109.4° |
C11 | C10 | N5 | 116.1° | 120.1° |
C11 | C10 | O10 | 120.8° | 119.9° |
C10 | C11 | H111 | 116.1° | 109.5° |
C10 | C11 | H112 | 109.8° | 109.4° |
C10 | C11 | H113 | 109.8° | 109.4° |
N5 | C10 | O10 | 123.1° | 120.0° |
C10 | N5 | HN5 | 112.8° | 120.0° |
H111 | C11 | H112 | 109.8° | 109.4° |
H111 | C11 | H113 | 109.8° | 109.5° |
H112 | C11 | H113 | 100.4° | 109.5° |
HN41 | N4 | HN42 | 112.5° | 106.7° |
HN91 | N9 | HN92 | 111.2° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1A | O1B | 179.9° | 179.9° |
C1 | C2 | C3 | O6 | 178.3° | 179.9° |
C1 | C2 | C3 | C4 | 168.0° | 179.1° |
C1 | C2 | C3 | H3 | 11.9° | 0.8° |
C1 | C2 | O6 | C6 | 155.7° | 156.1° |
C2 | C1 | O1B | HOB1 | 180.0° | 180.0° |
O1A | C1 | C2 | C3 | 171.7° | 0.0° |
O1A | C1 | C2 | O6 | 6.6° | 179.9° |
O1A | C1 | O1B | HOB1 | 0.1° | 0.1° |
O1B | C1 | C2 | C3 | 8.4° | 179.9° |
O1B | C1 | C2 | O6 | 173.3° | 0.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 25.4° | 12.0° |
C2 | C3 | C4 | N4 | 143.9° | 131.7° |
C2 | C3 | C4 | H4 | 94.3° | 107.6° |
C3 | C2 | O6 | C6 | 22.7° | 23.9° |
O6 | C2 | C3 | C4 | 10.2° | 0.9° |
O6 | C2 | C3 | H3 | 169.8° | 179.1° |
C2 | O6 | C6 | C5 | 47.9° | 56.9° |
C2 | O6 | C6 | C7 | 172.2° | 177.0° |
C2 | O6 | C6 | H6 | 69.0° | 62.9° |
C3 | C4 | C5 | N4 | 119.0° | 119.7° |
C3 | C4 | C5 | H4 | 119.1° | 119.6° |
C3 | C4 | N4 | H4 | 119.1° | 120.7° |
C3 | C4 | C5 | C6 | 48.3° | 42.6° |
C3 | C4 | C5 | N5 | 168.8° | 162.2° |
C3 | C4 | C5 | H5 | 72.3° | 76.9° |
C3 | C4 | N4 | HN41 | 180.0° | 61.3° |
C3 | C4 | N4 | HN42 | 54.8° | 175.1° |
H3 | C3 | C4 | C5 | 154.6° | 168.1° |
H3 | C3 | C4 | N4 | 36.2° | 48.4° |
H3 | C3 | C4 | H4 | 85.7° | 72.4° |
C5 | C4 | N4 | H4 | 119.6° | 120.6° |
C4 | C5 | C6 | N5 | 120.9° | 119.6° |
C4 | C5 | C6 | H5 | 120.2° | 119.5° |
C4 | C5 | N5 | H5 | 120.2° | 120.9° |
C4 | C5 | C6 | C7 | 178.8° | 171.4° |
C4 | C5 | C6 | O6 | 59.4° | 68.5° |
C4 | C5 | C6 | H6 | 62.7° | 51.3° |
C4 | C5 | N5 | C10 | 115.9° | 90.9° |
C4 | C5 | N5 | HN5 | 64.1° | 89.0° |
C5 | C4 | N4 | HN41 | 58.7° | 180.0° |
C5 | C4 | N4 | HN42 | 176.1° | 66.3° |
N4 | C4 | C5 | C6 | 167.4° | 162.3° |
N4 | C4 | C5 | N5 | 72.2° | 78.1° |
N4 | C4 | C5 | H5 | 46.7° | 42.8° |
C4 | N4 | HN41 | HN42 | 125.2° | 113.7° |
H4 | C4 | C5 | C6 | 70.8° | 77.0° |
H4 | C4 | C5 | N5 | 49.7° | 42.6° |
H4 | C4 | C5 | H5 | 168.5° | 163.5° |
H4 | C4 | N4 | HN41 | 60.9° | 59.4° |
H4 | C4 | N4 | HN42 | 64.3° | 54.4° |
C6 | C5 | N5 | H5 | 120.6° | 121.0° |
C5 | C6 | C7 | O6 | 121.1° | 119.9° |
C5 | C6 | C7 | H6 | 116.7° | 120.0° |
C5 | C6 | O6 | H6 | 116.9° | 119.8° |
C5 | C6 | C7 | C8 | 173.0° | 179.8° |
C5 | C6 | C7 | O7 | 65.5° | 59.9° |
C5 | C6 | C7 | H7 | 52.9° | 60.1° |
C6 | C5 | N5 | C10 | 125.0° | 151.0° |
C6 | C5 | N5 | HN5 | 55.1° | 29.0° |
N5 | C5 | C6 | C7 | 60.3° | 51.8° |
N5 | C5 | C6 | O6 | 179.8° | 171.9° |
N5 | C5 | C6 | H6 | 58.2° | 68.2° |
C5 | N5 | C10 | C11 | 180.0° | 180.0° |
C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
C5 | N5 | C10 | O10 | 0.3° | 0.0° |
H5 | C5 | C6 | C7 | 58.6° | 69.1° |
H5 | C5 | C6 | O6 | 60.9° | 51.0° |
H5 | C5 | C6 | H6 | 177.1° | 170.8° |
H5 | C5 | N5 | C10 | 4.3° | 30.0° |
H5 | C5 | N5 | HN5 | 175.7° | 150.0° |
C7 | C6 | O6 | H6 | 118.8° | 120.1° |
C6 | C7 | C8 | O7 | 121.0° | 120.0° |
C6 | C7 | C8 | H7 | 120.5° | 120.1° |
C6 | C7 | O7 | H7 | 120.5° | 120.1° |
C6 | C7 | C8 | C9 | 164.8° | 180.0° |
C6 | C7 | C8 | O8 | 74.0° | 60.0° |
C6 | C7 | C8 | H8 | 46.6° | 59.9° |
C6 | C7 | O7 | HO7 | 180.0° | 59.9° |
O6 | C6 | C7 | C8 | 65.9° | 59.9° |
O6 | C6 | C7 | O7 | 55.6° | 60.0° |
O6 | C6 | C7 | H7 | 174.0° | 180.0° |
H6 | C6 | C7 | C8 | 56.3° | 60.2° |
H6 | C6 | C7 | O7 | 177.8° | 179.9° |
H6 | C6 | C7 | H7 | 63.8° | 59.9° |
C8 | C7 | O7 | H7 | 120.1° | 119.9° |
C7 | C8 | C9 | O8 | 121.1° | 120.0° |
C7 | C8 | C9 | H8 | 118.3° | 120.1° |
C7 | C8 | O8 | H8 | 118.4° | 119.9° |
C7 | C8 | C9 | N9 | 65.1° | 179.9° |
C7 | C8 | C9 | H91 | 169.7° | 60.0° |
C7 | C8 | C9 | H92 | 60.2° | 59.9° |
C8 | C7 | O7 | HO7 | 60.6° | 60.0° |
C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
O7 | C7 | C8 | C9 | 43.8° | 60.0° |
O7 | C7 | C8 | O8 | 165.0° | 180.0° |
O7 | C7 | C8 | H8 | 74.4° | 60.1° |
H7 | C7 | C8 | C9 | 74.7° | 59.9° |
H7 | C7 | C8 | O8 | 46.5° | 60.1° |
H7 | C7 | C8 | H8 | 167.1° | 180.0° |
H7 | C7 | O7 | HO7 | 59.5° | 180.0° |
C9 | C8 | O8 | H8 | 118.4° | 120.0° |
C8 | C9 | N9 | H91 | 125.2° | 120.0° |
C8 | C9 | N9 | H92 | 125.3° | 120.0° |
C8 | C9 | H91 | H92 | 117.1° | 119.9° |
C9 | C8 | O8 | HO8 | 56.7° | 60.0° |
C8 | C9 | N9 | HN91 | 180.0° | 179.9° |
C8 | C9 | N9 | HN92 | 54.7° | 66.3° |
O8 | C8 | C9 | N9 | 56.0° | 60.0° |
O8 | C8 | C9 | H91 | 69.2° | 180.0° |
O8 | C8 | C9 | H92 | 178.7° | 60.1° |
H8 | C8 | C9 | N9 | 176.7° | 60.0° |
H8 | C8 | C9 | H91 | 51.4° | 60.1° |
H8 | C8 | C9 | H92 | 58.1° | 180.0° |
H8 | C8 | O8 | HO8 | 61.6° | 180.0° |
N9 | C9 | H91 | H92 | 117.1° | 120.1° |
C9 | N9 | HN91 | HN92 | 125.3° | 113.8° |
H91 | C9 | N9 | HN91 | 54.8° | 59.9° |
H91 | C9 | N9 | HN92 | 70.6° | 173.7° |
H92 | C9 | N9 | HN91 | 54.7° | 60.0° |
H92 | C9 | N9 | HN92 | 179.9° | 53.7° |
C11 | C10 | N5 | O10 | 179.7° | 180.0° |
C10 | C11 | H111 | H112 | 125.3° | 120.0° |
C10 | C11 | H111 | H113 | 125.3° | 120.0° |
C10 | C11 | H112 | H113 | 115.6° | 119.9° |
C11 | C10 | N5 | HN5 | 0.1° | 0.0° |
N5 | C10 | C11 | H111 | 180.0° | 180.0° |
N5 | C10 | C11 | H112 | 54.7° | 60.0° |
N5 | C10 | C11 | H113 | 54.7° | 59.9° |
O10 | C10 | C11 | H111 | 0.2° | 0.0° |
O10 | C10 | C11 | H112 | 125.0° | 120.0° |
O10 | C10 | C11 | H113 | 125.5° | 120.0° |
O10 | C10 | N5 | HN5 | 179.7° | 180.0° |
H111 | C11 | H112 | H113 | 115.6° | 120.1° |