NGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| O6 | C2 | sing | 1.43Å | 1.42Å | |
| C1 | O1A | doub | 1.21Å | 1.24Å | |
| C1 | O1B | sing | 1.34Å | 1.27Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | O11 | sing | 1.43Å | 1.42Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C9 | C8 | 116.9° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 113.9° |
| O9 | C9 | H91 | 107.1° | 109.4° |
| O9 | C9 | H92 | 105.4° | 109.5° |
| C9 | C8 | O8 | 108.8° | 109.5° |
| C9 | C8 | C7 | 109.8° | 109.4° |
| C8 | C9 | H91 | 107.1° | 109.5° |
| C8 | C9 | H92 | 105.4° | 109.5° |
| C9 | C8 | H8 | 109.9° | 109.5° |
| O8 | C8 | C7 | 110.0° | 109.5° |
| O8 | C8 | H8 | 109.7° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.1° |
| C8 | C7 | O7 | 107.8° | 109.5° |
| C8 | C7 | C6 | 109.7° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| C8 | C7 | H7 | 110.9° | 109.5° |
| O7 | C7 | C6 | 110.9° | 109.5° |
| O7 | C7 | H7 | 109.7° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C7 | C6 | O6 | 104.8° | 109.5° |
| C7 | C6 | C5 | 116.1° | 109.5° |
| C6 | C7 | H7 | 107.8° | 109.5° |
| C7 | C6 | H6 | 108.2° | 109.4° |
| O6 | C6 | C5 | 109.3° | 109.4° |
| C6 | O6 | C2 | 115.1° | 114.1° |
| O6 | C6 | H6 | 115.2° | 109.5° |
| C6 | C5 | C4 | 108.5° | 109.2° |
| C6 | C5 | N5 | 111.7° | 109.6° |
| C5 | C6 | H6 | 103.7° | 109.5° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| O6 | C2 | C1 | 103.5° | 109.5° |
| O6 | C2 | O2 | 108.4° | 109.5° |
| O6 | C2 | C3 | 111.5° | 109.4° |
| O1A | C1 | O1B | 124.5° | 120.0° |
| O1A | C1 | C2 | 117.3° | 120.0° |
| O1B | C1 | C2 | 118.1° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | O2 | 111.5° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| O2 | C2 | C3 | 110.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.6° | 109.1° |
| C3 | C4 | O4 | 108.1° | 109.5° |
| C3 | C4 | C5 | 105.2° | 109.1° |
| C4 | C3 | H31 | 109.1° | 109.5° |
| C4 | C3 | H32 | 108.8° | 109.5° |
| C3 | C4 | H4 | 114.5° | 109.6° |
| C2 | C3 | H31 | 109.1° | 109.5° |
| C2 | C3 | H32 | 108.9° | 109.5° |
| O4 | C4 | C5 | 113.4° | 109.6° |
| O4 | C4 | H4 | 106.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C4 | C5 | N5 | 110.6° | 109.5° |
| C4 | C5 | H5 | 110.2° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.6° |
| C5 | N5 | C10 | 120.7° | 120.0° |
| N5 | C5 | H5 | 106.9° | 109.6° |
| C5 | N5 | HN5 | 119.6° | 119.9° |
| N5 | C10 | O10 | 125.7° | 120.0° |
| N5 | C10 | C11 | 115.9° | 120.0° |
| C10 | N5 | HN5 | 119.6° | 120.0° |
| O10 | C10 | C11 | 118.4° | 120.0° |
| C10 | C11 | O11 | 115.3° | 109.5° |
| C10 | C11 | H111 | 107.6° | 109.5° |
| C10 | C11 | H112 | 106.2° | 109.5° |
| O11 | C11 | H111 | 107.6° | 109.5° |
| O11 | C11 | H112 | 106.3° | 109.5° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| H91 | C9 | H92 | 115.4° | 109.5° |
| H31 | C3 | H32 | 110.3° | 109.6° |
| H111 | C11 | H112 | 114.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C9 | C8 | H91 | 120.0° | 119.9° |
| O9 | C9 | C8 | H92 | 116.6° | 120.0° |
| O9 | C9 | C8 | O8 | 63.0° | 65.0° |
| O9 | C9 | C8 | C7 | 57.4° | 175.0° |
| O9 | C9 | H91 | H92 | 116.9° | 120.0° |
| O9 | C9 | C8 | H8 | 176.9° | 55.0° |
| C9 | C8 | O8 | C7 | 120.3° | 120.0° |
| C9 | C8 | O8 | H8 | 120.2° | 120.0° |
| C9 | C8 | C7 | H8 | 120.2° | 120.0° |
| C9 | C8 | C7 | O7 | 62.6° | 60.0° |
| C9 | C8 | C7 | C6 | 176.5° | 180.0° |
| C8 | C9 | O9 | HO9 | 149.6° | 180.0° |
| C8 | C9 | H91 | H92 | 117.0° | 120.0° |
| C9 | C8 | O8 | HO8 | 19.1° | 60.0° |
| C9 | C8 | C7 | H7 | 57.5° | 60.0° |
| O8 | C8 | C7 | H8 | 120.1° | 120.0° |
| O8 | C8 | C7 | O7 | 177.8° | 179.9° |
| O8 | C8 | C7 | C6 | 56.9° | 60.1° |
| O8 | C8 | C9 | H91 | 177.0° | 54.9° |
| O8 | C8 | C9 | H92 | 53.6° | 175.0° |
| O8 | C8 | C7 | H7 | 62.1° | 60.0° |
| C8 | C7 | O7 | C6 | 120.1° | 120.0° |
| C8 | C7 | O7 | H7 | 120.9° | 120.0° |
| C8 | C7 | C6 | H7 | 120.9° | 120.1° |
| C8 | C7 | C6 | O6 | 51.2° | 55.0° |
| C8 | C7 | C6 | C5 | 171.9° | 174.9° |
| C7 | C8 | C9 | H91 | 62.7° | 65.0° |
| C7 | C8 | C9 | H92 | 173.9° | 55.0° |
| C7 | C8 | O8 | HO8 | 101.2° | 59.9° |
| C8 | C7 | O7 | HO7 | 99.7° | 60.0° |
| C8 | C7 | C6 | H6 | 72.2° | 65.0° |
| O7 | C7 | C6 | H7 | 120.1° | 119.9° |
| O7 | C7 | C6 | O6 | 67.8° | 65.1° |
| O7 | C7 | C6 | C5 | 52.9° | 54.9° |
| O7 | C7 | C8 | H8 | 57.7° | 60.0° |
| O7 | C7 | C6 | H6 | 168.8° | 175.0° |
| C7 | C6 | O6 | C5 | 125.1° | 120.0° |
| C7 | C6 | O6 | H6 | 118.7° | 120.0° |
| C7 | C6 | C5 | H6 | 118.5° | 120.0° |
| C7 | C6 | O6 | C2 | 175.2° | 178.8° |
| C7 | C6 | C5 | C4 | 177.9° | 177.6° |
| C7 | C6 | C5 | N5 | 55.7° | 62.5° |
| C6 | C7 | C8 | H8 | 63.2° | 60.0° |
| C6 | C7 | O7 | HO7 | 20.4° | 60.0° |
| C7 | C6 | C5 | H5 | 62.2° | 57.7° |
| O6 | C6 | C5 | H6 | 123.3° | 120.0° |
| C6 | O6 | C2 | C1 | 173.5° | 178.9° |
| C6 | O6 | C2 | O2 | 68.0° | 58.9° |
| C6 | O6 | C2 | C3 | 53.7° | 61.2° |
| O6 | C6 | C5 | C4 | 63.9° | 57.5° |
| O6 | C6 | C5 | N5 | 174.0° | 177.5° |
| O6 | C6 | C7 | H7 | 172.1° | 175.0° |
| O6 | C6 | C5 | H5 | 56.1° | 62.3° |
| C5 | C6 | O6 | C2 | 59.7° | 61.1° |
| C6 | C5 | C4 | C3 | 62.8° | 57.0° |
| C6 | C5 | C4 | O4 | 179.3° | 176.8° |
| C6 | C5 | C4 | N5 | 122.8° | 120.0° |
| C6 | C5 | C4 | H5 | 119.3° | 119.9° |
| C6 | C5 | N5 | H5 | 119.2° | 120.2° |
| C6 | C5 | N5 | C10 | 136.6° | 155.0° |
| C5 | C6 | C7 | H7 | 67.2° | 65.0° |
| C6 | C5 | C4 | H4 | 60.6° | 63.0° |
| C6 | C5 | N5 | HN5 | 43.4° | 25.0° |
| O6 | C2 | C1 | O1A | 125.0° | 5.0° |
| O6 | C2 | C1 | O1B | 52.9° | 175.0° |
| O6 | C2 | C1 | O2 | 116.3° | 120.1° |
| O6 | C2 | C1 | C3 | 119.9° | 119.9° |
| O6 | C2 | O2 | C3 | 122.4° | 120.0° |
| O6 | C2 | C3 | C4 | 52.7° | 57.6° |
| C2 | O6 | C6 | H6 | 56.4° | 58.8° |
| O6 | C2 | O2 | HO2 | 11.0° | 60.0° |
| O6 | C2 | C3 | H31 | 172.7° | 177.5° |
| O6 | C2 | C3 | H32 | 66.8° | 62.3° |
| O1A | C1 | O1B | C2 | 177.7° | 180.0° |
| O1A | C1 | C2 | O2 | 8.6° | 115.0° |
| O1A | C1 | C2 | C3 | 115.1° | 124.9° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O1B | C1 | C2 | O2 | 169.3° | 65.0° |
| O1B | C1 | C2 | C3 | 67.0° | 55.1° |
| C1 | C2 | O2 | C3 | 124.3° | 120.0° |
| C1 | C2 | C3 | C4 | 167.8° | 177.6° |
| C2 | C1 | O1B | HO1B | 177.7° | 180.0° |
| C1 | C2 | O2 | HO2 | 124.3° | 60.1° |
| C1 | C2 | C3 | H31 | 72.2° | 62.5° |
| C1 | C2 | C3 | H32 | 48.3° | 57.7° |
| O2 | C2 | C3 | C4 | 67.8° | 62.4° |
| O2 | C2 | C3 | H31 | 52.2° | 57.5° |
| O2 | C2 | C3 | H32 | 172.7° | 177.7° |
| C4 | C3 | C2 | H31 | 120.0° | 119.9° |
| C4 | C3 | C2 | H32 | 119.5° | 119.9° |
| C3 | C4 | O4 | C5 | 116.2° | 119.6° |
| C3 | C4 | O4 | H4 | 123.5° | 120.2° |
| C3 | C4 | C5 | H4 | 123.4° | 119.9° |
| C3 | C4 | C5 | N5 | 174.4° | 176.9° |
| C3 | C4 | C5 | H5 | 56.5° | 62.9° |
| C4 | C3 | H31 | H32 | 119.5° | 120.2° |
| C3 | C4 | O4 | HO4 | 163.0° | 60.0° |
| C2 | C3 | C4 | O4 | 178.2° | 176.9° |
| C2 | C3 | C4 | C5 | 56.8° | 57.0° |
| C3 | C2 | O2 | HO2 | 111.4° | 179.9° |
| C2 | C3 | H31 | H32 | 119.6° | 120.2° |
| C2 | C3 | C4 | H4 | 63.2° | 63.0° |
| O4 | C4 | C5 | H4 | 118.7° | 120.2° |
| O4 | C4 | C5 | N5 | 56.5° | 63.2° |
| O4 | C4 | C5 | H5 | 61.4° | 57.0° |
| O4 | C4 | C3 | H31 | 61.8° | 63.2° |
| O4 | C4 | C3 | H32 | 58.7° | 57.0° |
| C4 | C5 | N5 | H5 | 119.9° | 120.1° |
| C4 | C5 | N5 | C10 | 102.5° | 85.3° |
| C4 | C5 | C6 | H6 | 59.4° | 62.4° |
| C5 | C4 | C3 | H31 | 176.8° | 176.9° |
| C5 | C4 | C3 | H32 | 62.7° | 62.9° |
| C5 | C4 | O4 | HO4 | 80.8° | 179.6° |
| C4 | C5 | N5 | HN5 | 77.5° | 94.7° |
| C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
| C5 | N5 | C10 | O10 | 3.4° | 0.0° |
| C5 | N5 | C10 | C11 | 179.4° | 180.0° |
| N5 | C5 | C6 | H6 | 62.7° | 57.6° |
| N5 | C5 | C4 | H4 | 62.2° | 57.0° |
| N5 | C10 | O10 | C11 | 177.2° | 180.0° |
| N5 | C10 | C11 | O11 | 6.7° | 180.0° |
| C10 | N5 | C5 | H5 | 17.4° | 34.8° |
| N5 | C10 | C11 | H111 | 126.7° | 60.0° |
| N5 | C10 | C11 | H112 | 110.7° | 59.9° |
| O10 | C10 | C11 | O11 | 170.7° | 0.0° |
| O10 | C10 | N5 | HN5 | 176.6° | 180.0° |
| O10 | C10 | C11 | H111 | 50.8° | 120.0° |
| O10 | C10 | C11 | H112 | 71.9° | 120.0° |
| C10 | C11 | O11 | H111 | 120.0° | 120.0° |
| C10 | C11 | O11 | H112 | 117.4° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.6° | 0.0° |
| C10 | C11 | H111 | H112 | 117.6° | 120.0° |
| C10 | C11 | O11 | HO11 | 135.1° | 180.0° |
| O11 | C11 | H111 | H112 | 117.6° | 120.0° |
| HO9 | O9 | C9 | H91 | 90.3° | 60.1° |
| HO9 | O9 | C9 | H92 | 33.0° | 60.0° |
| H91 | C9 | C8 | H8 | 56.8° | 174.9° |
| H92 | C9 | C8 | H8 | 66.6° | 65.0° |
| H8 | C8 | O8 | HO8 | 139.3° | 180.0° |
| H8 | C8 | C7 | H7 | 177.8° | 180.0° |
| H7 | C7 | O7 | HO7 | 139.4° | 180.0° |
| H7 | C7 | C6 | H6 | 48.7° | 55.0° |
| H6 | C6 | C5 | H5 | 179.4° | 177.7° |
| H5 | C5 | C4 | H4 | 179.9° | 177.1° |
| H5 | C5 | N5 | HN5 | 162.6° | 145.2° |
| H31 | C3 | C4 | H4 | 56.8° | 56.9° |
| H32 | C3 | C4 | H4 | 177.2° | 177.1° |
| H4 | C4 | O4 | HO4 | 39.5° | 60.2° |
| H111 | C11 | O11 | HO11 | 15.1° | 60.0° |
| H112 | C11 | O11 | HO11 | 107.5° | 60.0° |
