18D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1B | sing | 1.34Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C9 | O9 | sing | 1.43Å | 1.43Å | |
| C5 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O10 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C22 | sing | 1.53Å | 1.51Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| 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 | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 121.8° | 120.0° |
| O1A | C1 | C2 | 119.5° | 120.0° |
| O1B | C1 | C2 | 118.7° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | O2 | 108.3° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | O6 | 108.8° | 109.5° |
| O2 | C2 | C3 | 107.7° | 109.5° |
| O2 | C2 | O6 | 109.1° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | O6 | 111.4° | 109.4° |
| C2 | C3 | C4 | 114.2° | 109.2° |
| C2 | C3 | H32 | 107.9° | 109.5° |
| C2 | C3 | H31 | 106.8° | 109.5° |
| C2 | O6 | C6 | 115.2° | 114.1° |
| C3 | C4 | O4 | 108.1° | 109.6° |
| C3 | C4 | C5 | 108.9° | 109.1° |
| C4 | C3 | H32 | 107.9° | 109.5° |
| C4 | C3 | H31 | 106.8° | 109.5° |
| C3 | C4 | H4 | 111.5° | 109.5° |
| O4 | C4 | C5 | 111.4° | 109.5° |
| O4 | C4 | H4 | 108.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 107.5° | 109.2° |
| C4 | C5 | N5 | 110.1° | 109.6° |
| C5 | C4 | H4 | 108.1° | 109.6° |
| C4 | C5 | H5 | 109.8° | 109.5° |
| O6 | C6 | C7 | 110.4° | 109.5° |
| O6 | C6 | C5 | 107.7° | 109.4° |
| O6 | C6 | H6 | 111.7° | 109.4° |
| C7 | C6 | C5 | 114.1° | 109.5° |
| C6 | C7 | C8 | 112.2° | 109.5° |
| C6 | C7 | O7 | 108.9° | 109.5° |
| C7 | C6 | H6 | 105.0° | 109.5° |
| C6 | C7 | H7 | 107.8° | 109.5° |
| C6 | C5 | N5 | 107.8° | 109.5° |
| C6 | C5 | H5 | 112.0° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C8 | C7 | O7 | 109.0° | 109.4° |
| C7 | C8 | C9 | 111.3° | 109.5° |
| C7 | C8 | O8 | 110.9° | 109.5° |
| C8 | C7 | H7 | 107.8° | 109.5° |
| C7 | C8 | H8 | 107.2° | 109.5° |
| O7 | C7 | H7 | 111.1° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C9 | C8 | O8 | 109.5° | 109.5° |
| C8 | C9 | O9 | 110.1° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.4° |
| C8 | C9 | H92 | 109.3° | 109.5° |
| C8 | C9 | H91 | 109.1° | 109.4° |
| O8 | C8 | H8 | 109.1° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O9 | C9 | H92 | 109.2° | 109.5° |
| O9 | C9 | H91 | 109.1° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 113.9° |
| C5 | N5 | C10 | 122.1° | 120.0° |
| N5 | C5 | H5 | 109.5° | 109.5° |
| C5 | N5 | HN5 | 119.0° | 120.0° |
| N5 | C10 | O10 | 122.6° | 120.0° |
| N5 | C10 | C11 | 116.4° | 120.0° |
| C10 | N5 | HN5 | 118.9° | 120.0° |
| O10 | C10 | C11 | 121.0° | 120.0° |
| C10 | C11 | C22 | 112.0° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.5° |
| C10 | C11 | H113 | 108.1° | 109.5° |
| C22 | C11 | H111 | 108.6° | 109.5° |
| C22 | C11 | H113 | 108.1° | 109.5° |
| C11 | C22 | H221 | 109.5° | 109.5° |
| C11 | C22 | H222 | 109.5° | 109.4° |
| C11 | C22 | H223 | 109.4° | 109.5° |
| H32 | C3 | H31 | 113.3° | 109.6° |
| H92 | C9 | H91 | 110.0° | 109.5° |
| H111 | C11 | H113 | 111.4° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.7° | 179.7° |
| O1A | C1 | C2 | O2 | 106.5° | 4.7° |
| O1A | C1 | C2 | C3 | 135.2° | 124.7° |
| O1A | C1 | C2 | O6 | 12.0° | 115.3° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
| O1B | C1 | C2 | O2 | 73.2° | 175.0° |
| O1B | C1 | C2 | C3 | 45.1° | 55.0° |
| O1B | C1 | C2 | O6 | 168.3° | 65.0° |
| C1 | C2 | O2 | C3 | 120.8° | 120.0° |
| C1 | C2 | O2 | O6 | 118.2° | 120.0° |
| C1 | C2 | C3 | O6 | 121.8° | 120.0° |
| C1 | C2 | C3 | C4 | 78.2° | 62.4° |
| C1 | C2 | O6 | C6 | 72.2° | 58.8° |
| C1 | C2 | O2 | HO2 | 72.0° | 60.0° |
| C1 | C2 | C3 | H32 | 161.8° | 177.8° |
| C1 | C2 | C3 | H31 | 39.7° | 57.5° |
| C2 | C1 | O1B | HO1B | 179.7° | 180.0° |
| O2 | C2 | C3 | O6 | 119.6° | 120.0° |
| O2 | C2 | C3 | C4 | 163.1° | 177.6° |
| O2 | C2 | O6 | C6 | 169.9° | 178.8° |
| O2 | C2 | C3 | H32 | 43.1° | 57.8° |
| O2 | C2 | C3 | H31 | 79.0° | 62.5° |
| C2 | C3 | C4 | H32 | 120.0° | 119.8° |
| C2 | C3 | C4 | H31 | 117.9° | 119.9° |
| C2 | C3 | C4 | O4 | 170.4° | 176.8° |
| C2 | C3 | C4 | C5 | 49.3° | 57.0° |
| C3 | C2 | O6 | C6 | 51.2° | 61.1° |
| C3 | C2 | O2 | HO2 | 167.3° | 180.0° |
| C2 | C3 | H32 | H31 | 118.1° | 120.2° |
| C2 | C3 | C4 | H4 | 69.9° | 63.0° |
| O6 | C2 | C3 | C4 | 43.6° | 57.6° |
| C2 | O6 | C6 | C7 | 171.5° | 178.9° |
| C2 | O6 | C6 | C5 | 63.3° | 61.1° |
| O6 | C2 | O2 | HO2 | 46.3° | 60.0° |
| O6 | C2 | C3 | H32 | 76.4° | 62.3° |
| O6 | C2 | C3 | H31 | 161.5° | 177.5° |
| C2 | O6 | C6 | H6 | 55.0° | 58.8° |
| C3 | C4 | O4 | C5 | 119.6° | 119.6° |
| C3 | C4 | O4 | H4 | 121.3° | 120.2° |
| C3 | C4 | C5 | H4 | 121.2° | 119.9° |
| C3 | C4 | C5 | C6 | 59.5° | 57.0° |
| C3 | C4 | C5 | N5 | 176.7° | 176.9° |
| C4 | C3 | H32 | H31 | 118.0° | 120.2° |
| C3 | C4 | O4 | HO4 | 118.2° | 59.9° |
| C3 | C4 | C5 | H5 | 62.7° | 63.0° |
| O4 | C4 | C5 | H4 | 119.7° | 120.2° |
| O4 | C4 | C5 | C6 | 178.6° | 176.9° |
| O4 | C4 | C5 | N5 | 64.2° | 63.2° |
| O4 | C4 | C3 | H32 | 50.5° | 57.0° |
| O4 | C4 | C3 | H31 | 71.6° | 63.3° |
| O4 | C4 | C5 | H5 | 56.5° | 57.0° |
| C4 | C5 | C6 | O6 | 66.0° | 57.6° |
| C4 | C5 | C6 | C7 | 171.0° | 177.6° |
| C4 | C5 | C6 | N5 | 118.7° | 120.0° |
| C4 | C5 | C6 | H5 | 120.7° | 119.9° |
| C4 | C5 | N5 | H5 | 120.9° | 120.2° |
| C4 | C5 | N5 | C10 | 115.5° | 85.0° |
| C5 | C4 | C3 | H32 | 70.7° | 62.9° |
| C5 | C4 | C3 | H31 | 167.2° | 176.9° |
| C5 | C4 | O4 | HO4 | 1.4° | 179.5° |
| C4 | C5 | C6 | H6 | 54.8° | 62.4° |
| C4 | C5 | N5 | HN5 | 64.4° | 94.9° |
| O6 | C6 | C7 | C5 | 121.5° | 119.9° |
| O6 | C6 | C7 | H6 | 120.6° | 120.0° |
| O6 | C6 | C5 | H6 | 120.8° | 119.9° |
| O6 | C6 | C7 | C8 | 53.2° | 55.1° |
| O6 | C6 | C7 | O7 | 67.6° | 64.9° |
| O6 | C6 | C5 | N5 | 175.3° | 177.5° |
| O6 | C6 | C5 | H5 | 54.7° | 62.4° |
| O6 | C6 | C7 | H7 | 171.8° | 175.1° |
| C7 | C6 | C5 | H6 | 116.3° | 120.1° |
| C6 | C7 | C8 | O7 | 120.7° | 120.0° |
| C6 | C7 | C8 | H7 | 118.6° | 120.1° |
| C6 | C7 | O7 | H7 | 118.6° | 120.0° |
| C6 | C7 | C8 | C9 | 171.0° | 180.0° |
| C6 | C7 | C8 | O8 | 48.9° | 60.0° |
| C7 | C6 | C5 | N5 | 52.3° | 62.5° |
| C7 | C6 | C5 | H5 | 68.2° | 57.6° |
| C6 | C7 | C8 | H8 | 70.2° | 60.0° |
| C6 | C7 | O7 | HO7 | 162.9° | 60.0° |
| C5 | C6 | C7 | C8 | 174.7° | 175.0° |
| C5 | C6 | C7 | O7 | 53.9° | 55.0° |
| C6 | C5 | N5 | H5 | 122.1° | 120.1° |
| C6 | C5 | N5 | C10 | 127.4° | 155.3° |
| C6 | C5 | C4 | H4 | 61.8° | 62.9° |
| C5 | C6 | C7 | H7 | 66.8° | 65.0° |
| C6 | C5 | N5 | HN5 | 52.6° | 24.8° |
| C8 | C7 | O7 | H7 | 118.6° | 119.9° |
| C7 | C8 | C9 | O8 | 123.0° | 120.0° |
| C7 | C8 | C9 | H8 | 117.9° | 120.0° |
| C7 | C8 | O8 | H8 | 117.9° | 120.0° |
| C7 | C8 | C9 | O9 | 60.4° | 175.0° |
| C8 | C7 | C6 | H6 | 67.4° | 64.9° |
| C8 | C7 | O7 | HO7 | 40.2° | 60.0° |
| C7 | C8 | C9 | H92 | 179.6° | 55.0° |
| C7 | C8 | C9 | H91 | 59.3° | 65.1° |
| C7 | C8 | O8 | HO8 | 34.2° | 60.0° |
| O7 | C7 | C8 | C9 | 68.2° | 60.0° |
| O7 | C7 | C8 | O8 | 169.6° | 180.0° |
| O7 | C7 | C6 | H6 | 171.8° | 175.1° |
| O7 | C7 | C8 | H8 | 50.6° | 60.0° |
| C9 | C8 | O8 | H8 | 118.9° | 120.0° |
| C8 | C9 | O9 | H92 | 120.0° | 120.0° |
| C8 | C9 | O9 | H91 | 119.8° | 119.9° |
| C9 | C8 | C7 | H7 | 52.5° | 60.0° |
| C8 | C9 | H92 | H91 | 119.8° | 120.0° |
| C9 | C8 | O8 | HO8 | 157.5° | 60.0° |
| C8 | C9 | O9 | HO9 | 34.6° | 180.0° |
| O8 | C8 | C9 | O9 | 62.6° | 64.9° |
| O8 | C8 | C7 | H7 | 69.7° | 60.1° |
| O8 | C8 | C9 | H92 | 57.4° | 175.0° |
| O8 | C8 | C9 | H91 | 177.7° | 55.0° |
| O9 | C9 | C8 | H8 | 178.3° | 55.0° |
| O9 | C9 | H92 | H91 | 119.7° | 120.0° |
| C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
| C5 | N5 | C10 | O10 | 1.6° | 0.0° |
| C5 | N5 | C10 | C11 | 178.9° | 180.0° |
| N5 | C5 | C4 | H4 | 55.5° | 57.0° |
| N5 | C5 | C6 | H6 | 63.9° | 57.6° |
| N5 | C10 | O10 | C11 | 179.4° | 180.0° |
| N5 | C10 | C11 | C22 | 149.3° | 180.0° |
| C10 | N5 | C5 | H5 | 5.3° | 35.2° |
| N5 | C10 | C11 | H111 | 29.3° | 60.0° |
| N5 | C10 | C11 | H113 | 91.8° | 59.9° |
| O10 | C10 | C11 | C22 | 30.2° | 0.0° |
| O10 | C10 | N5 | HN5 | 178.4° | 179.9° |
| O10 | C10 | C11 | H111 | 150.2° | 120.0° |
| O10 | C10 | C11 | H113 | 88.7° | 120.1° |
| C10 | C11 | C22 | H111 | 120.0° | 120.0° |
| C10 | C11 | C22 | H113 | 118.9° | 120.0° |
| C11 | C10 | N5 | HN5 | 1.1° | 0.0° |
| C10 | C11 | H111 | H113 | 119.0° | 120.0° |
| C10 | C11 | C22 | H221 | 112.9° | 60.0° |
| C10 | C11 | C22 | H222 | 7.2° | 60.0° |
| C10 | C11 | C22 | H223 | 127.2° | 180.0° |
| C22 | C11 | H111 | H113 | 119.0° | 120.0° |
| C11 | C22 | H221 | H222 | 120.0° | 119.9° |
| C11 | C22 | H221 | H223 | 120.0° | 120.0° |
| C11 | C22 | H222 | H223 | 120.0° | 120.0° |
| H32 | C3 | C4 | H4 | 170.1° | 177.2° |
| H31 | C3 | C4 | H4 | 48.0° | 56.9° |
| H4 | C4 | O4 | HO4 | 120.5° | 60.2° |
| H4 | C4 | C5 | H5 | 176.1° | 177.1° |
| H5 | C5 | C6 | H6 | 175.5° | 177.7° |
| H5 | C5 | N5 | HN5 | 174.7° | 144.9° |
| H6 | C6 | C7 | H7 | 51.2° | 55.1° |
| H7 | C7 | C8 | H8 | 171.3° | 179.9° |
| H7 | C7 | O7 | HO7 | 78.4° | 180.0° |
| H8 | C8 | C9 | H92 | 61.8° | 65.0° |
| H8 | C8 | C9 | H91 | 58.5° | 175.0° |
| H8 | C8 | O8 | HO8 | 83.6° | 180.0° |
| H92 | C9 | O9 | HO9 | 154.6° | 60.0° |
| H91 | C9 | O9 | HO9 | 85.1° | 60.1° |
| H111 | C11 | C22 | H221 | 127.1° | 180.0° |
| H111 | C11 | C22 | H222 | 112.8° | 60.0° |
| H111 | C11 | C22 | H223 | 7.2° | 60.0° |
| H113 | C11 | C22 | H221 | 6.1° | 60.1° |
| H113 | C11 | C22 | H222 | 126.1° | 180.0° |
| H113 | C11 | C22 | H223 | 113.9° | 60.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.1° |
