NAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1A | doub | 1.21Å | 1.24Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.43Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | O4A | sing | 1.43Å | 1.44Å | |
| C4 | O4B | sing | 1.43Å | 1.47Å | |
| C5 | N2 | sing | 1.46Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | HC5 | sing | 1.09Å | 1.11Å | |
| N2 | C10 | sing | 1.35Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | O10 | doub | 1.21Å | 1.27Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| C6 | HC6 | sing | 1.09Å | 1.11Å | |
| C7 | O7 | sing | 1.43Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | HC7 | sing | 1.09Å | 1.11Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | O8 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | HC8 | sing | 1.09Å | 1.11Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | O9 | sing | 1.43Å | 1.45Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O4A | HO4A | sing | 0.97Å | 0.95Å | |
| O4B | HO4B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 125.3° | 120.0° |
| O1A | C1 | C2 | 116.0° | 120.0° |
| O1B | C1 | C2 | 118.6° | 120.0° |
| C1 | O1B | HO1B | 125.3° | 120.0° |
| C1 | C2 | C3 | 117.5° | 109.5° |
| C1 | C2 | HC21 | 109.3° | 109.5° |
| C1 | C2 | HC22 | 109.3° | 109.4° |
| C3 | C2 | HC21 | 109.3° | 109.6° |
| C3 | C2 | HC22 | 109.3° | 109.4° |
| C2 | C3 | C4 | 112.5° | 109.5° |
| C2 | C3 | HC31 | 111.1° | 109.5° |
| C2 | C3 | HC32 | 111.1° | 109.4° |
| HC21 | C2 | HC22 | 100.8° | 109.4° |
| C4 | C3 | HC31 | 111.1° | 109.5° |
| C4 | C3 | HC32 | 111.1° | 109.4° |
| C3 | C4 | C5 | 119.2° | 109.5° |
| C3 | C4 | O4A | 103.1° | 109.5° |
| C3 | C4 | O4B | 106.5° | 109.4° |
| HC31 | C3 | HC32 | 99.3° | 109.5° |
| C5 | C4 | O4A | 113.9° | 109.5° |
| C5 | C4 | O4B | 106.3° | 109.4° |
| C4 | C5 | N2 | 104.5° | 109.5° |
| C4 | C5 | C6 | 116.1° | 109.5° |
| C4 | C5 | HC5 | 107.9° | 109.4° |
| O4A | C4 | O4B | 107.1° | 109.5° |
| C4 | O4A | HO4A | 103.1° | 106.7° |
| C4 | O4B | HO4B | 106.6° | 106.8° |
| N2 | C5 | C6 | 107.7° | 109.5° |
| N2 | C5 | HC5 | 116.3° | 109.5° |
| C5 | N2 | C10 | 130.2° | 120.0° |
| C5 | N2 | HN2 | 120.4° | 120.0° |
| C6 | C5 | HC5 | 104.8° | 109.4° |
| C5 | C6 | O6 | 109.6° | 109.6° |
| C5 | C6 | C7 | 112.3° | 109.5° |
| C5 | C6 | HC6 | 107.5° | 109.4° |
| C10 | N2 | HN2 | 109.4° | 120.0° |
| N2 | C10 | C11 | 118.6° | 120.0° |
| N2 | C10 | O10 | 120.3° | 120.0° |
| C11 | C10 | O10 | 121.1° | 120.0° |
| C10 | C11 | H111 | 118.6° | 109.5° |
| C10 | C11 | H112 | 108.9° | 109.4° |
| C10 | C11 | H113 | 108.9° | 109.5° |
| H111 | C11 | H112 | 108.9° | 109.5° |
| H111 | C11 | H113 | 109.0° | 109.4° |
| H112 | C11 | H113 | 101.1° | 109.4° |
| C6 | O6 | HO6 | 109.6° | 106.8° |
| O6 | C6 | C7 | 109.6° | 109.5° |
| O6 | C6 | HC6 | 110.4° | 109.5° |
| C7 | C6 | HC6 | 107.5° | 109.4° |
| C6 | C7 | O7 | 108.1° | 109.4° |
| C6 | C7 | C8 | 114.5° | 109.5° |
| C6 | C7 | HC7 | 107.7° | 109.5° |
| O7 | C7 | C8 | 111.5° | 109.5° |
| O7 | C7 | HC7 | 110.9° | 109.4° |
| C7 | O7 | HO7 | 108.1° | 106.9° |
| C8 | C7 | HC7 | 104.0° | 109.5° |
| C7 | C8 | O8 | 112.0° | 109.5° |
| C7 | C8 | C9 | 113.6° | 109.5° |
| C7 | C8 | HC8 | 103.9° | 109.5° |
| O8 | C8 | C9 | 107.0° | 109.4° |
| O8 | C8 | HC8 | 111.0° | 109.5° |
| C8 | O8 | HO8 | 112.1° | 106.8° |
| C9 | C8 | HC8 | 109.3° | 109.5° |
| C8 | C9 | O9 | 109.7° | 109.5° |
| C8 | C9 | HC91 | 112.1° | 109.4° |
| C8 | C9 | HC92 | 112.1° | 109.5° |
| O9 | C9 | HC91 | 112.1° | 109.4° |
| O9 | C9 | HC92 | 112.1° | 109.5° |
| C9 | O9 | HO9 | 109.7° | 106.9° |
| HC91 | C9 | HC92 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 175.6° | 180.0° |
| O1A | C1 | O1B | HO1B | 180.0° | 0.1° |
| O1A | C1 | C2 | C3 | 173.7° | 0.0° |
| O1A | C1 | C2 | HC21 | 48.5° | 120.1° |
| O1A | C1 | C2 | HC22 | 61.0° | 120.0° |
| O1B | C1 | C2 | C3 | 2.3° | 179.9° |
| O1B | C1 | C2 | HC21 | 127.6° | 59.9° |
| O1B | C1 | C2 | HC22 | 122.9° | 60.0° |
| C2 | C1 | O1B | HO1B | 4.4° | 180.0° |
| C1 | C2 | C3 | HC21 | 125.2° | 120.1° |
| C1 | C2 | C3 | HC22 | 125.3° | 119.9° |
| C1 | C2 | HC21 | HC22 | 115.0° | 119.9° |
| C1 | C2 | C3 | C4 | 107.7° | 180.0° |
| C1 | C2 | C3 | HC31 | 127.0° | 60.0° |
| C1 | C2 | C3 | HC32 | 17.5° | 60.1° |
| C3 | C2 | HC21 | HC22 | 115.1° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.3° | 120.1° |
| C2 | C3 | C4 | HC32 | 125.2° | 119.9° |
| C2 | C3 | HC31 | HC32 | 116.9° | 120.0° |
| C2 | C3 | C4 | C5 | 134.6° | 180.0° |
| C2 | C3 | C4 | O4A | 98.0° | 59.9° |
| C2 | C3 | C4 | O4B | 14.6° | 60.1° |
| HC21 | C2 | C3 | C4 | 17.5° | 59.9° |
| HC21 | C2 | C3 | HC31 | 107.7° | 180.0° |
| HC21 | C2 | C3 | HC32 | 142.8° | 60.0° |
| HC22 | C2 | C3 | C4 | 127.0° | 60.1° |
| HC22 | C2 | C3 | HC31 | 1.8° | 60.0° |
| HC22 | C2 | C3 | HC32 | 107.7° | 180.0° |
| C4 | C3 | HC31 | HC32 | 117.0° | 119.9° |
| C3 | C4 | C5 | O4A | 122.2° | 120.1° |
| C3 | C4 | C5 | O4B | 120.2° | 120.0° |
| C3 | C4 | O4A | O4B | 112.2° | 120.0° |
| C3 | C4 | C5 | N2 | 142.5° | 54.5° |
| C3 | C4 | C5 | C6 | 99.1° | 174.6° |
| C3 | C4 | C5 | HC5 | 18.1° | 65.5° |
| C3 | C4 | O4A | HO4A | 180.0° | 60.0° |
| C3 | C4 | O4B | HO4B | 179.9° | 62.9° |
| HC31 | C3 | C4 | C5 | 100.1° | 59.9° |
| HC31 | C3 | C4 | O4A | 27.2° | 180.0° |
| HC31 | C3 | C4 | O4B | 139.9° | 60.0° |
| HC32 | C3 | C4 | C5 | 9.4° | 60.1° |
| HC32 | C3 | C4 | O4A | 136.8° | 60.0° |
| HC32 | C3 | C4 | O4B | 110.6° | 180.0° |
| C5 | C4 | O4A | O4B | 117.2° | 120.0° |
| C4 | C5 | N2 | C6 | 124.0° | 120.1° |
| C4 | C5 | N2 | HC5 | 118.8° | 120.0° |
| C4 | C5 | C6 | HC5 | 118.9° | 119.9° |
| C4 | C5 | N2 | C10 | 171.0° | 121.1° |
| C4 | C5 | N2 | HN2 | 8.9° | 58.8° |
| C4 | C5 | C6 | O6 | 64.2° | 59.9° |
| C4 | C5 | C6 | C7 | 173.8° | 180.0° |
| C4 | C5 | C6 | HC6 | 55.7° | 60.1° |
| C5 | C4 | O4A | HO4A | 49.4° | 60.0° |
| C5 | C4 | O4B | HO4B | 51.9° | 57.0° |
| O4A | C4 | C5 | N2 | 95.4° | 174.6° |
| O4A | C4 | C5 | C6 | 23.1° | 65.3° |
| O4A | C4 | C5 | HC5 | 140.3° | 54.6° |
| O4A | C4 | O4B | HO4B | 70.2° | 177.1° |
| O4B | C4 | C5 | N2 | 22.3° | 65.4° |
| O4B | C4 | C5 | C6 | 140.8° | 54.7° |
| O4B | C4 | C5 | HC5 | 102.0° | 174.5° |
| O4B | C4 | O4A | HO4A | 67.8° | 180.0° |
| N2 | C5 | C6 | HC5 | 124.4° | 120.0° |
| C5 | N2 | C10 | HN2 | 180.0° | 179.9° |
| C5 | N2 | C10 | C11 | 137.0° | 176.8° |
| C5 | N2 | C10 | O10 | 44.5° | 3.1° |
| N2 | C5 | C6 | O6 | 179.1° | 180.0° |
| N2 | C5 | C6 | C7 | 57.1° | 59.9° |
| N2 | C5 | C6 | HC6 | 61.0° | 60.0° |
| C6 | C5 | N2 | C10 | 64.9° | 118.9° |
| C6 | C5 | N2 | HN2 | 115.1° | 61.2° |
| C5 | C6 | O6 | C7 | 123.6° | 120.1° |
| C5 | C6 | O6 | HC6 | 118.2° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 60.0° |
| C5 | C6 | C7 | HC6 | 118.0° | 119.9° |
| C5 | C6 | C7 | O7 | 51.7° | 60.0° |
| C5 | C6 | C7 | C8 | 176.7° | 179.9° |
| C5 | C6 | C7 | HC7 | 68.2° | 59.9° |
| HC5 | C5 | N2 | C10 | 52.2° | 1.1° |
| HC5 | C5 | N2 | HN2 | 127.7° | 178.8° |
| HC5 | C5 | C6 | O6 | 54.7° | 60.0° |
| HC5 | C5 | C6 | C7 | 67.3° | 60.1° |
| HC5 | C5 | C6 | HC6 | 174.6° | 180.0° |
| N2 | C10 | C11 | O10 | 178.5° | 179.9° |
| N2 | C10 | C11 | H111 | 180.0° | 180.0° |
| N2 | C10 | C11 | H112 | 54.7° | 60.0° |
| N2 | C10 | C11 | H113 | 54.7° | 60.0° |
| HN2 | N2 | C10 | C11 | 43.0° | 3.2° |
| HN2 | N2 | C10 | O10 | 135.5° | 176.8° |
| C10 | C11 | H111 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 114.6° | 120.0° |
| O10 | C10 | C11 | H111 | 1.5° | 0.0° |
| O10 | C10 | C11 | H112 | 123.8° | 120.0° |
| O10 | C10 | C11 | H113 | 126.8° | 120.0° |
| H111 | C11 | H112 | H113 | 114.7° | 120.0° |
| O6 | C6 | C7 | HC6 | 120.0° | 120.0° |
| O6 | C6 | C7 | O7 | 70.3° | 60.1° |
| O6 | C6 | C7 | C8 | 54.7° | 59.9° |
| O6 | C6 | C7 | HC7 | 169.8° | 180.0° |
| HO6 | O6 | C6 | C7 | 56.4° | 60.1° |
| HO6 | O6 | C6 | HC6 | 61.8° | 179.9° |
| C6 | C7 | O7 | C8 | 126.7° | 120.0° |
| C6 | C7 | O7 | HC7 | 117.8° | 120.0° |
| C6 | C7 | C8 | HC7 | 117.3° | 120.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | O8 | 52.8° | 60.0° |
| C6 | C7 | C8 | C9 | 174.2° | 180.0° |
| C6 | C7 | C8 | HC8 | 67.1° | 60.0° |
| HC6 | C6 | C7 | O7 | 169.7° | 179.9° |
| HC6 | C6 | C7 | C8 | 65.3° | 60.1° |
| HC6 | C6 | C7 | HC7 | 49.9° | 60.0° |
| O7 | C7 | C8 | HC7 | 119.6° | 120.0° |
| O7 | C7 | C8 | O8 | 176.0° | 180.0° |
| O7 | C7 | C8 | C9 | 62.6° | 60.0° |
| O7 | C7 | C8 | HC8 | 56.1° | 60.0° |
| C8 | C7 | O7 | HO7 | 53.3° | 60.0° |
| C7 | C8 | O8 | C9 | 125.2° | 120.0° |
| C7 | C8 | O8 | HC8 | 115.7° | 120.0° |
| C7 | C8 | C9 | HC8 | 115.6° | 120.1° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | O9 | 66.3° | 180.0° |
| C7 | C8 | C9 | HC91 | 168.4° | 60.0° |
| C7 | C8 | C9 | HC92 | 58.9° | 59.9° |
| HC7 | C7 | O7 | HO7 | 62.2° | 180.0° |
| HC7 | C7 | C8 | O8 | 64.4° | 60.0° |
| HC7 | C7 | C8 | C9 | 57.0° | 60.0° |
| HC7 | C7 | C8 | HC8 | 175.7° | 180.0° |
| O8 | C8 | C9 | HC8 | 120.2° | 119.9° |
| O8 | C8 | C9 | O9 | 57.9° | 60.0° |
| O8 | C8 | C9 | HC91 | 67.4° | 180.0° |
| O8 | C8 | C9 | HC92 | 176.9° | 60.1° |
| C9 | C8 | O8 | HO8 | 54.8° | 60.0° |
| C8 | C9 | O9 | HC91 | 125.3° | 119.9° |
| C8 | C9 | O9 | HC92 | 125.2° | 120.1° |
| C8 | C9 | HC91 | HC92 | 118.0° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| HC8 | C8 | O8 | HO8 | 64.3° | 180.0° |
| HC8 | C8 | C9 | O9 | 178.1° | 59.9° |
| HC8 | C8 | C9 | HC91 | 52.8° | 60.0° |
| HC8 | C8 | C9 | HC92 | 56.7° | 180.0° |
| O9 | C9 | HC91 | HC92 | 118.0° | 120.1° |
| HC91 | C9 | O9 | HO9 | 54.8° | 60.1° |
| HC92 | C9 | O9 | HO9 | 54.8° | 59.9° |
