79J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C8 | sing | 1.43Å | 1.42Å | |
| O9 | C9 | sing | 1.43Å | 1.38Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O7 | C7 | sing | 1.43Å | 1.40Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O6 | C2 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | N5 | sing | 1.35Å | 1.45Å | |
| C10 | O10 | doub | 1.21Å | 1.18Å | |
| N5 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| O1A | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O1B | sing | 1.34Å | 1.29Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.45Å | 1.40Å | |
| O4 | C | sing | 1.34Å | 1.39Å | |
| O | C | doub | 1.21Å | 1.19Å | |
| C | CH3 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| CH3 | H14 | sing | 1.09Å | 1.10Å | |
| CH3 | H15 | sing | 1.09Å | 1.10Å | |
| CH3 | H16 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C8 | C9 | 106.3° | 109.5° |
| O8 | C8 | C7 | 108.3° | 109.5° |
| O8 | C8 | H8 | 112.2° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O9 | C9 | C8 | 100.3° | 109.4° |
| O9 | C9 | H92 | 111.7° | 109.5° |
| O9 | C9 | H91 | 111.7° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| C9 | C8 | C7 | 108.3° | 109.5° |
| C9 | C8 | H8 | 110.9° | 109.5° |
| C8 | C9 | H92 | 111.7° | 109.5° |
| C8 | C9 | H91 | 111.7° | 109.4° |
| C8 | C7 | O7 | 107.2° | 109.5° |
| C8 | C7 | C6 | 112.1° | 109.5° |
| C8 | C7 | H7 | 107.7° | 109.5° |
| C7 | C8 | H8 | 110.7° | 109.5° |
| O7 | C7 | C6 | 113.2° | 109.4° |
| O7 | C7 | H7 | 109.2° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C7 | C6 | O6 | 109.4° | 109.5° |
| C7 | C6 | C5 | 109.2° | 109.5° |
| C7 | C6 | H6 | 107.0° | 109.5° |
| C6 | C7 | H7 | 107.4° | 109.5° |
| O6 | C6 | C5 | 115.0° | 109.4° |
| C6 | O6 | C2 | 125.0° | 114.1° |
| O6 | C6 | H6 | 108.7° | 109.5° |
| C6 | C5 | N5 | 106.1° | 109.5° |
| C6 | C5 | C4 | 106.4° | 109.1° |
| C6 | C5 | H5 | 111.3° | 109.5° |
| C5 | C6 | H6 | 107.2° | 109.5° |
| O6 | C2 | O2 | 111.9° | 109.5° |
| O6 | C2 | C1 | 110.6° | 109.5° |
| O6 | C2 | C3 | 112.9° | 109.4° |
| C11 | C10 | N5 | 121.2° | 120.0° |
| C11 | C10 | O10 | 118.8° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| N5 | C10 | O10 | 120.0° | 120.0° |
| C10 | N5 | C5 | 126.2° | 119.9° |
| C10 | N5 | HN5 | 116.9° | 120.1° |
| N5 | C5 | C4 | 108.8° | 109.5° |
| N5 | C5 | H5 | 112.5° | 109.5° |
| C5 | N5 | HN5 | 116.9° | 120.0° |
| C5 | C4 | C3 | 110.3° | 109.0° |
| C5 | C4 | O4 | 107.2° | 109.5° |
| C5 | C4 | H4 | 109.6° | 109.6° |
| C4 | C5 | H5 | 111.4° | 109.5° |
| O2 | C2 | C1 | 97.5° | 109.5° |
| O2 | C2 | C3 | 116.0° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C1 | C2 | C3 | 106.7° | 109.5° |
| C2 | C1 | O1A | 117.1° | 120.0° |
| C2 | C1 | O1B | 116.6° | 120.0° |
| C2 | C3 | C4 | 115.2° | 109.2° |
| C2 | C3 | H32 | 108.0° | 109.5° |
| C2 | C3 | H31 | 108.0° | 109.5° |
| O1A | C1 | O1B | 126.3° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C3 | C4 | O4 | 108.8° | 109.6° |
| C4 | C3 | H32 | 108.0° | 109.5° |
| C4 | C3 | H31 | 108.0° | 109.6° |
| C3 | C4 | H4 | 109.6° | 109.6° |
| C4 | O4 | C | 117.5° | 117.0° |
| O4 | C4 | H4 | 111.4° | 109.6° |
| O4 | C | O | 120.4° | 120.0° |
| O4 | C | CH3 | 117.7° | 120.0° |
| O | C | CH3 | 121.9° | 120.0° |
| C | CH3 | H14 | 109.5° | 109.5° |
| C | CH3 | H15 | 109.5° | 109.5° |
| C | CH3 | H16 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.4° | 109.4° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H14 | CH3 | H15 | 109.4° | 109.4° |
| H14 | CH3 | H16 | 109.5° | 109.5° |
| H15 | CH3 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C8 | C9 | O9 | 34.1° | 65.0° |
| O8 | C8 | C9 | C7 | 116.2° | 120.0° |
| O8 | C8 | C9 | H8 | 122.2° | 120.0° |
| O8 | C8 | C7 | H8 | 123.5° | 120.0° |
| O8 | C8 | C7 | O7 | 78.8° | 65.0° |
| O8 | C8 | C7 | C6 | 156.4° | 55.0° |
| O8 | C8 | C7 | H7 | 38.6° | 175.0° |
| O8 | C8 | C9 | H92 | 84.4° | 55.0° |
| O8 | C8 | C9 | H91 | 152.6° | 175.1° |
| O9 | C9 | C8 | H92 | 118.5° | 120.0° |
| O9 | C9 | C8 | H91 | 118.5° | 119.9° |
| O9 | C9 | C8 | C7 | 82.1° | 175.0° |
| O9 | C9 | C8 | H8 | 156.3° | 55.0° |
| O9 | C9 | H92 | H91 | 124.3° | 120.0° |
| C9 | C8 | C7 | H8 | 121.7° | 120.0° |
| C9 | C8 | C7 | O7 | 166.4° | 55.0° |
| C9 | C8 | C7 | C6 | 41.6° | 175.0° |
| C9 | C8 | C7 | H7 | 76.3° | 65.0° |
| C8 | C9 | H92 | H91 | 124.2° | 120.0° |
| C9 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C8 | C7 | O7 | C6 | 124.1° | 120.0° |
| C8 | C7 | O7 | H7 | 116.4° | 120.0° |
| C8 | C7 | C6 | H7 | 118.1° | 120.0° |
| C8 | C7 | C6 | O6 | 37.8° | 55.0° |
| C8 | C7 | C6 | C5 | 164.5° | 174.9° |
| C8 | C7 | C6 | H6 | 79.7° | 65.0° |
| C7 | C8 | C9 | H92 | 159.4° | 65.0° |
| C7 | C8 | C9 | H91 | 36.4° | 55.0° |
| C8 | C7 | O7 | HO7 | 180.0° | 59.9° |
| C7 | C8 | O8 | HO8 | 63.9° | 60.0° |
| O7 | C7 | C6 | H7 | 120.6° | 120.0° |
| O7 | C7 | C6 | O6 | 83.6° | 65.0° |
| O7 | C7 | C6 | C5 | 43.1° | 54.9° |
| O7 | C7 | C6 | H6 | 158.9° | 175.0° |
| O7 | C7 | C8 | H8 | 44.6° | 175.0° |
| C7 | C6 | O6 | C5 | 123.3° | 120.0° |
| C7 | C6 | O6 | H6 | 116.5° | 120.0° |
| C7 | C6 | C5 | H6 | 115.6° | 120.0° |
| C7 | C6 | O6 | C2 | 159.5° | 178.9° |
| C7 | C6 | C5 | N5 | 69.2° | 62.5° |
| C7 | C6 | C5 | C4 | 175.1° | 177.6° |
| C7 | C6 | C5 | H5 | 53.5° | 57.7° |
| C6 | C7 | C8 | H8 | 80.1° | 65.0° |
| C6 | C7 | O7 | HO7 | 55.9° | 60.0° |
| O6 | C6 | C5 | H6 | 121.0° | 120.0° |
| O6 | C6 | C5 | N5 | 167.4° | 177.5° |
| O6 | C6 | C5 | C4 | 51.7° | 57.6° |
| C6 | O6 | C2 | O2 | 157.2° | 178.8° |
| C6 | O6 | C2 | C1 | 95.4° | 58.8° |
| C6 | O6 | C2 | C3 | 24.1° | 61.2° |
| O6 | C6 | C5 | H5 | 69.9° | 62.3° |
| O6 | C6 | C7 | H7 | 155.9° | 175.0° |
| C5 | C6 | O6 | C2 | 36.3° | 61.2° |
| C6 | C5 | N5 | C10 | 141.8° | 155.3° |
| C6 | C5 | N5 | C4 | 114.1° | 119.7° |
| C6 | C5 | N5 | H5 | 121.9° | 120.2° |
| C6 | C5 | C4 | H5 | 121.6° | 119.9° |
| C6 | C5 | C4 | C3 | 59.5° | 57.0° |
| C6 | C5 | C4 | O4 | 177.8° | 176.9° |
| C6 | C5 | C4 | H4 | 61.2° | 62.9° |
| C5 | C6 | C7 | H7 | 77.4° | 65.1° |
| C6 | C5 | N5 | HN5 | 38.3° | 24.7° |
| O6 | C2 | O2 | C1 | 115.8° | 120.1° |
| O6 | C2 | O2 | C3 | 131.5° | 120.0° |
| O6 | C2 | C1 | C3 | 123.1° | 120.0° |
| O6 | C2 | C1 | O1A | 33.4° | 115.3° |
| O6 | C2 | C1 | O1B | 144.9° | 64.9° |
| O6 | C2 | C3 | C4 | 31.4° | 57.6° |
| O6 | C2 | C3 | H32 | 89.4° | 62.3° |
| O6 | C2 | C3 | H31 | 152.3° | 177.6° |
| C2 | O6 | C6 | H6 | 83.9° | 58.8° |
| O6 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C11 | C10 | N5 | O10 | 178.5° | 180.0° |
| C11 | C10 | N5 | C5 | 179.2° | 180.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 119.9° |
| C11 | C10 | N5 | HN5 | 0.8° | 0.0° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 104.1° | 85.0° |
| N5 | C10 | C11 | H111 | 178.5° | 90.0° |
| N5 | C10 | C11 | H113 | 58.5° | 150.0° |
| N5 | C10 | C11 | H112 | 61.4° | 30.1° |
| C10 | N5 | C5 | H5 | 19.8° | 35.2° |
| O10 | C10 | N5 | C5 | 0.7° | 0.0° |
| O10 | C10 | C11 | H111 | 0.0° | 90.0° |
| O10 | C10 | C11 | H113 | 120.0° | 30.1° |
| O10 | C10 | C11 | H112 | 120.0° | 150.0° |
| O10 | C10 | N5 | HN5 | 179.3° | 180.0° |
| N5 | C5 | C4 | H5 | 124.5° | 120.2° |
| N5 | C5 | C4 | C3 | 173.5° | 176.9° |
| N5 | C5 | C4 | O4 | 68.3° | 63.2° |
| N5 | C5 | C4 | H4 | 52.8° | 57.0° |
| N5 | C5 | C6 | H6 | 46.4° | 57.5° |
| C5 | C4 | C3 | C2 | 52.1° | 57.0° |
| C5 | C4 | C3 | O4 | 117.3° | 119.8° |
| C5 | C4 | C3 | H4 | 120.7° | 120.0° |
| C5 | C4 | O4 | H4 | 119.9° | 120.3° |
| C5 | C4 | O4 | C | 104.5° | 150.5° |
| C5 | C4 | C3 | H32 | 68.8° | 62.9° |
| C5 | C4 | C3 | H31 | 172.9° | 176.9° |
| C4 | C5 | C6 | H6 | 69.3° | 62.4° |
| C4 | C5 | N5 | HN5 | 75.9° | 95.0° |
| O2 | C2 | C1 | C3 | 120.1° | 120.0° |
| O2 | C2 | C1 | O1A | 150.2° | 4.7° |
| O2 | C2 | C1 | O1B | 28.1° | 175.0° |
| O2 | C2 | C3 | C4 | 162.5° | 177.6° |
| O2 | C2 | C3 | H32 | 41.6° | 57.8° |
| O2 | C2 | C3 | H31 | 76.7° | 62.4° |
| C2 | C1 | O1A | O1B | 178.2° | 179.8° |
| C1 | C2 | C3 | C4 | 90.2° | 62.4° |
| C1 | C2 | C3 | H32 | 148.9° | 177.7° |
| C1 | C2 | C3 | H31 | 30.6° | 57.6° |
| C2 | C1 | O1B | HO1B | 178.2° | 179.8° |
| C1 | C2 | O2 | HO2 | 64.3° | 60.0° |
| C3 | C2 | C1 | O1A | 89.7° | 124.7° |
| C3 | C2 | C1 | O1B | 91.9° | 55.1° |
| C2 | C3 | C4 | H32 | 120.8° | 119.9° |
| C2 | C3 | C4 | H31 | 120.8° | 119.9° |
| C2 | C3 | C4 | O4 | 169.4° | 176.8° |
| C2 | C3 | H32 | H31 | 117.4° | 120.2° |
| C2 | C3 | C4 | H4 | 68.6° | 63.0° |
| C3 | C2 | O2 | HO2 | 48.5° | 180.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| C3 | C4 | O4 | H4 | 120.9° | 120.2° |
| C3 | C4 | O4 | C | 136.2° | 90.0° |
| C4 | C3 | H32 | H31 | 117.4° | 120.2° |
| C3 | C4 | C5 | H5 | 62.0° | 62.9° |
| C4 | O4 | C | O | 6.6° | 0.0° |
| C4 | O4 | C | CH3 | 171.7° | 180.0° |
| O4 | C4 | C3 | H32 | 48.6° | 56.9° |
| O4 | C4 | C3 | H31 | 69.7° | 63.2° |
| O4 | C4 | C5 | H5 | 56.3° | 56.9° |
| O4 | C | O | CH3 | 178.3° | 180.0° |
| C | O4 | C4 | H4 | 15.3° | 30.2° |
| O4 | C | CH3 | H14 | 178.3° | 60.0° |
| O4 | C | CH3 | H15 | 61.7° | 180.0° |
| O4 | C | CH3 | H16 | 58.3° | 60.0° |
| O | C | CH3 | H14 | 0.0° | 120.0° |
| O | C | CH3 | H15 | 120.0° | 0.0° |
| O | C | CH3 | H16 | 120.0° | 120.0° |
| C | CH3 | H14 | H15 | 120.0° | 120.0° |
| C | CH3 | H14 | H16 | 120.0° | 120.0° |
| C | CH3 | H15 | H16 | 120.0° | 120.0° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| H32 | C3 | C4 | H4 | 170.6° | 177.1° |
| H31 | C3 | C4 | H4 | 52.2° | 57.0° |
| H4 | C4 | C5 | H5 | 177.3° | 177.2° |
| H5 | C5 | C6 | H6 | 169.1° | 177.7° |
| H5 | C5 | N5 | HN5 | 160.2° | 144.9° |
| H6 | C6 | C7 | H7 | 38.3° | 55.0° |
| H7 | C7 | C8 | H8 | 162.0° | 55.0° |
| H7 | C7 | O7 | HO7 | 63.6° | 180.0° |
| H8 | C8 | C9 | H92 | 37.7° | 175.0° |
| H8 | C8 | C9 | H91 | 85.3° | 65.0° |
| H8 | C8 | O8 | HO8 | 58.7° | 180.0° |
| H92 | C9 | O9 | HO9 | 61.5° | 60.0° |
| H91 | C9 | O9 | HO9 | 61.5° | 60.1° |
| H14 | CH3 | H15 | H16 | 119.9° | 120.0° |
