MJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| O2 | CM2 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| O10 | C10 | doub | 1.21Å | 1.24Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.51Å | 1.57Å | |
| C5 | N5 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.58Å | |
| C10 | N5 | sing | 1.35Å | 1.40Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| O1A | C1 | doub | 1.21Å | 1.33Å | |
| O6 | C6 | sing | 1.43Å | 1.47Å | |
| C1 | O1B | sing | 1.34Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| O7 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.59Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | O9 | sing | 1.45Å | 1.45Å | |
| O9 | CA9 | sing | 1.34Å | 1.37Å | |
| CA9 | OA9 | doub | 1.21Å | 1.24Å | |
| CA9 | CM9 | sing | 1.51Å | 1.46Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| 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 | |
| CM2 | H10 | sing | 1.09Å | 1.10Å | |
| CM2 | H11 | sing | 1.09Å | 1.10Å | |
| CM2 | H12 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| CM9 | H21 | sing | 1.09Å | 1.10Å | |
| CM9 | H22 | sing | 1.09Å | 1.10Å | |
| CM9 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 109.3° | 109.6° |
| O4 | C4 | C5 | 112.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C4 | H4 | 109.4° | 109.5° |
| C4 | C3 | C2 | 109.5° | 109.2° |
| C3 | C4 | C5 | 111.1° | 109.1° |
| C3 | C4 | H4 | 107.6° | 109.6° |
| C4 | C3 | H32 | 109.5° | 109.6° |
| C4 | C3 | H31 | 109.5° | 109.5° |
| C3 | C2 | O2 | 106.3° | 109.5° |
| C3 | C2 | O6 | 108.2° | 109.4° |
| C3 | C2 | C1 | 113.6° | 109.4° |
| C2 | C3 | H32 | 109.4° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | O2 | CM2 | 121.8° | 114.0° |
| O2 | C2 | O6 | 104.4° | 109.5° |
| O2 | C2 | C1 | 110.9° | 109.5° |
| O2 | CM2 | H10 | 109.5° | 109.5° |
| O2 | CM2 | H11 | 109.5° | 109.5° |
| O2 | CM2 | H12 | 109.5° | 109.5° |
| C4 | C5 | N5 | 109.6° | 109.5° |
| C4 | C5 | C6 | 107.5° | 109.1° |
| C5 | C4 | H4 | 107.1° | 109.5° |
| C4 | C5 | H5 | 108.1° | 109.5° |
| O10 | C10 | N5 | 121.8° | 120.0° |
| O10 | C10 | C11 | 120.7° | 120.0° |
| O6 | C2 | C1 | 112.9° | 109.5° |
| C2 | O6 | C6 | 117.5° | 114.1° |
| C2 | C1 | O1A | 122.8° | 120.1° |
| C2 | C1 | O1B | 129.3° | 120.0° |
| N5 | C5 | C6 | 113.4° | 109.5° |
| C5 | N5 | C10 | 125.1° | 120.0° |
| N5 | C5 | H5 | 109.9° | 109.6° |
| C5 | N5 | HN5 | 117.4° | 120.0° |
| C5 | C6 | O6 | 108.6° | 109.4° |
| C5 | C6 | C7 | 116.6° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| N5 | C10 | C11 | 117.5° | 120.0° |
| C10 | N5 | HN5 | 117.4° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| O1A | C1 | O1B | 107.9° | 119.9° |
| O6 | C6 | C7 | 104.2° | 109.5° |
| O6 | C6 | H6 | 110.0° | 109.5° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C6 | C7 | O7 | 110.9° | 109.5° |
| C6 | C7 | C8 | 109.7° | 109.5° |
| C7 | C6 | H6 | 108.8° | 109.5° |
| C6 | C7 | H7 | 107.7° | 109.5° |
| O7 | C7 | C8 | 111.6° | 109.5° |
| O7 | C7 | H7 | 109.4° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C7 | C8 | O8 | 112.0° | 109.5° |
| C7 | C8 | C9 | 113.4° | 109.5° |
| C8 | C7 | H7 | 107.4° | 109.5° |
| C7 | C8 | H8 | 106.6° | 109.5° |
| O8 | C8 | C9 | 109.0° | 109.5° |
| O8 | C8 | H8 | 108.5° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C8 | C9 | O9 | 105.1° | 109.5° |
| C9 | C8 | H8 | 107.2° | 109.5° |
| C8 | C9 | H92 | 110.6° | 109.5° |
| C8 | C9 | H91 | 110.6° | 109.5° |
| C9 | O9 | CA9 | 122.4° | 117.0° |
| O9 | C9 | H92 | 110.6° | 109.5° |
| O9 | C9 | H91 | 110.6° | 109.4° |
| O9 | CA9 | OA9 | 121.4° | 120.0° |
| O9 | CA9 | CM9 | 110.0° | 120.0° |
| OA9 | CA9 | CM9 | 128.7° | 120.0° |
| CA9 | CM9 | H21 | 109.5° | 109.5° |
| CA9 | CM9 | H22 | 109.4° | 109.5° |
| CA9 | CM9 | H23 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.6° |
| H10 | CM2 | H11 | 109.4° | 109.5° |
| H10 | CM2 | H12 | 109.5° | 109.4° |
| H11 | CM2 | H12 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H21 | CM9 | H22 | 109.5° | 109.5° |
| H21 | CM9 | H23 | 109.5° | 109.5° |
| H22 | CM9 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 124.3° | 119.9° |
| O4 | C4 | C3 | H4 | 118.7° | 120.2° |
| O4 | C4 | C3 | C2 | 178.6° | 176.8° |
| O4 | C4 | C5 | H4 | 120.1° | 120.1° |
| O4 | C4 | C5 | N5 | 57.5° | 63.2° |
| O4 | C4 | C5 | C6 | 178.8° | 176.9° |
| O4 | C4 | C5 | H5 | 62.2° | 56.9° |
| O4 | C4 | C3 | H32 | 58.6° | 63.2° |
| O4 | C4 | C3 | H31 | 61.5° | 57.0° |
| C4 | C3 | C2 | H32 | 120.0° | 120.0° |
| C4 | C3 | C2 | H31 | 120.0° | 119.8° |
| C4 | C3 | C2 | O2 | 167.7° | 177.6° |
| C3 | C4 | C5 | H4 | 117.2° | 120.0° |
| C4 | C3 | C2 | O6 | 56.1° | 57.6° |
| C4 | C3 | C2 | C1 | 70.1° | 62.4° |
| C3 | C4 | C5 | N5 | 179.8° | 176.8° |
| C3 | C4 | C5 | C6 | 56.1° | 57.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.3° |
| C3 | C4 | C5 | H5 | 60.5° | 63.0° |
| C4 | C3 | H32 | H31 | 120.0° | 120.2° |
| C3 | C2 | O2 | O6 | 114.3° | 120.0° |
| C3 | C2 | O2 | C1 | 123.9° | 120.0° |
| C3 | C2 | O2 | CM2 | 175.8° | 65.0° |
| C2 | C3 | C4 | C5 | 57.2° | 56.9° |
| C3 | C2 | O6 | C1 | 126.6° | 120.0° |
| C3 | C2 | C1 | O1A | 18.1° | 124.1° |
| C3 | C2 | O6 | C6 | 61.2° | 61.1° |
| C3 | C2 | C1 | O1B | 162.1° | 55.8° |
| C2 | C3 | C4 | H4 | 59.8° | 63.0° |
| C2 | C3 | H32 | H31 | 120.0° | 120.1° |
| O2 | C2 | O6 | C1 | 120.5° | 120.0° |
| O2 | C2 | C1 | O1A | 101.5° | 4.1° |
| O2 | C2 | O6 | C6 | 174.2° | 178.9° |
| O2 | C2 | C1 | O1B | 78.3° | 175.8° |
| O2 | C2 | C3 | H32 | 72.3° | 62.4° |
| O2 | C2 | C3 | H31 | 47.7° | 57.7° |
| C2 | O2 | CM2 | H10 | 180.0° | 65.7° |
| C2 | O2 | CM2 | H11 | 60.0° | 54.3° |
| C2 | O2 | CM2 | H12 | 60.0° | 174.3° |
| CM2 | O2 | C2 | O6 | 61.5° | 55.0° |
| CM2 | O2 | C2 | C1 | 60.3° | 175.1° |
| O2 | CM2 | H10 | H11 | 120.0° | 120.1° |
| O2 | CM2 | H10 | H12 | 120.0° | 120.0° |
| O2 | CM2 | H11 | H12 | 120.0° | 120.0° |
| C4 | C5 | N5 | C6 | 120.1° | 119.7° |
| C4 | C5 | N5 | H5 | 118.6° | 120.2° |
| C4 | C5 | C6 | H5 | 116.5° | 119.9° |
| C4 | C5 | N5 | C10 | 104.1° | 85.0° |
| C4 | C5 | C6 | O6 | 54.5° | 57.6° |
| C4 | C5 | C6 | C7 | 171.7° | 177.6° |
| C5 | C4 | O4 | HO4 | 56.4° | 180.0° |
| C4 | C5 | N5 | HN5 | 75.9° | 95.0° |
| C5 | C4 | C3 | H32 | 177.1° | 176.9° |
| C5 | C4 | C3 | H31 | 62.8° | 62.9° |
| C4 | C5 | C6 | H6 | 65.1° | 62.4° |
| O10 | C10 | N5 | C5 | 1.8° | 0.0° |
| O10 | C10 | N5 | C11 | 179.2° | 180.0° |
| O10 | C10 | N5 | HN5 | 178.2° | 180.0° |
| O10 | C10 | C11 | H111 | 0.0° | 120.0° |
| O10 | C10 | C11 | H113 | 120.0° | 0.0° |
| O10 | C10 | C11 | H112 | 120.0° | 120.1° |
| C2 | O6 | C6 | C5 | 61.5° | 61.2° |
| O6 | C2 | C1 | O1A | 141.8° | 115.9° |
| O6 | C2 | C1 | O1B | 38.4° | 64.1° |
| C2 | O6 | C6 | C7 | 173.7° | 178.9° |
| O6 | C2 | C3 | H32 | 176.1° | 177.6° |
| O6 | C2 | C3 | H31 | 63.9° | 62.3° |
| C2 | O6 | C6 | H6 | 57.3° | 58.9° |
| C2 | C1 | O1A | O1B | 179.8° | 180.0° |
| C1 | C2 | O6 | C6 | 65.4° | 58.8° |
| C1 | C2 | C3 | H32 | 49.9° | 57.6° |
| C1 | C2 | C3 | H31 | 169.9° | 177.7° |
| C2 | C1 | O1B | HO1B | 179.8° | 180.0° |
| N5 | C5 | C6 | H5 | 122.2° | 120.2° |
| C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
| C5 | N5 | C10 | C11 | 179.1° | 180.0° |
| N5 | C5 | C6 | O6 | 175.8° | 177.5° |
| N5 | C5 | C6 | C7 | 67.0° | 62.5° |
| N5 | C5 | C4 | H4 | 62.6° | 56.9° |
| N5 | C5 | C6 | H6 | 56.2° | 57.5° |
| C6 | C5 | N5 | C10 | 135.8° | 155.3° |
| C5 | C6 | O6 | C7 | 124.8° | 120.0° |
| C5 | C6 | O6 | H6 | 118.7° | 120.0° |
| C5 | C6 | C7 | H6 | 123.1° | 120.1° |
| C5 | C6 | C7 | O7 | 59.9° | 55.0° |
| C5 | C6 | C7 | C8 | 176.4° | 175.0° |
| C6 | C5 | C4 | H4 | 61.1° | 63.0° |
| C6 | C5 | N5 | HN5 | 44.2° | 24.7° |
| C5 | C6 | C7 | H7 | 59.9° | 65.0° |
| C10 | N5 | C5 | H5 | 14.5° | 35.2° |
| N5 | C10 | C11 | H111 | 179.2° | 60.0° |
| N5 | C10 | C11 | H113 | 60.8° | 180.0° |
| N5 | C10 | C11 | H112 | 59.2° | 60.0° |
| C11 | C10 | N5 | HN5 | 0.9° | 0.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O6 | C6 | C7 | H6 | 117.3° | 120.0° |
| O6 | C6 | C7 | O7 | 59.7° | 65.0° |
| O6 | C6 | C7 | C8 | 64.0° | 55.1° |
| O6 | C6 | C5 | H5 | 62.0° | 62.3° |
| O6 | C6 | C7 | H7 | 179.4° | 175.0° |
| C6 | C7 | O7 | C8 | 122.7° | 120.0° |
| C6 | C7 | O7 | H7 | 118.7° | 120.0° |
| C6 | C7 | C8 | H7 | 116.7° | 120.0° |
| C6 | C7 | C8 | O8 | 54.4° | 60.0° |
| C6 | C7 | C8 | C9 | 178.2° | 180.0° |
| C7 | C6 | C5 | H5 | 55.2° | 57.6° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | H8 | 64.1° | 60.0° |
| O7 | C7 | C8 | H7 | 119.9° | 120.0° |
| O7 | C7 | C8 | O8 | 177.7° | 179.9° |
| O7 | C7 | C8 | C9 | 58.5° | 60.0° |
| O7 | C7 | C6 | H6 | 177.0° | 175.0° |
| O7 | C7 | C8 | H8 | 59.2° | 60.0° |
| C7 | C8 | O8 | C9 | 126.2° | 120.0° |
| C7 | C8 | O8 | H8 | 117.4° | 120.1° |
| C7 | C8 | C9 | H8 | 117.3° | 120.0° |
| C7 | C8 | C9 | O9 | 65.1° | 175.0° |
| C8 | C7 | C6 | H6 | 53.3° | 65.0° |
| C8 | C7 | O7 | HO7 | 57.3° | 60.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | H92 | 175.6° | 55.0° |
| C7 | C8 | C9 | H91 | 54.2° | 65.0° |
| O8 | C8 | C9 | H8 | 117.2° | 120.0° |
| O8 | C8 | C9 | O9 | 60.4° | 65.0° |
| O8 | C8 | C7 | H7 | 62.4° | 60.0° |
| O8 | C8 | C9 | H92 | 59.0° | 175.0° |
| O8 | C8 | C9 | H91 | 179.7° | 54.9° |
| C8 | C9 | O9 | H92 | 119.3° | 120.0° |
| C8 | C9 | O9 | H91 | 119.3° | 120.0° |
| C8 | C9 | O9 | CA9 | 173.5° | 180.0° |
| C9 | C8 | C7 | H7 | 61.5° | 60.0° |
| C9 | C8 | O8 | HO8 | 53.8° | 60.0° |
| C8 | C9 | H92 | H91 | 122.0° | 120.1° |
| C9 | O9 | CA9 | OA9 | 0.2° | 0.0° |
| C9 | O9 | CA9 | CM9 | 179.2° | 180.0° |
| O9 | C9 | C8 | H8 | 177.6° | 55.0° |
| O9 | C9 | H92 | H91 | 122.0° | 120.0° |
| O9 | CA9 | OA9 | CM9 | 178.9° | 180.0° |
| CA9 | O9 | C9 | H92 | 54.2° | 60.0° |
| CA9 | O9 | C9 | H91 | 67.2° | 60.0° |
| O9 | CA9 | CM9 | H21 | 179.0° | 0.0° |
| O9 | CA9 | CM9 | H22 | 59.0° | 120.0° |
| O9 | CA9 | CM9 | H23 | 61.1° | 120.1° |
| OA9 | CA9 | CM9 | H21 | 0.0° | 180.0° |
| OA9 | CA9 | CM9 | H22 | 120.0° | 60.0° |
| OA9 | CA9 | CM9 | H23 | 120.0° | 59.9° |
| CA9 | CM9 | H21 | H22 | 120.0° | 120.0° |
| CA9 | CM9 | H21 | H23 | 120.0° | 120.1° |
| CA9 | CM9 | H22 | H23 | 120.0° | 120.0° |
| HO4 | O4 | C4 | H4 | 62.4° | 59.9° |
| H4 | C4 | C5 | H5 | 177.7° | 177.1° |
| H4 | C4 | C3 | H32 | 60.1° | 57.0° |
| H4 | C4 | C3 | H31 | 179.8° | 177.2° |
| H5 | C5 | N5 | HN5 | 165.5° | 144.9° |
| H5 | C5 | C6 | H6 | 178.4° | 177.7° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| H10 | CM2 | H11 | H12 | 120.0° | 119.9° |
| H6 | C6 | C7 | H7 | 63.2° | 55.0° |
| H7 | C7 | O7 | HO7 | 61.3° | 180.0° |
| H7 | C7 | C8 | H8 | 179.1° | 180.0° |
| H8 | C8 | O8 | HO8 | 62.6° | 180.0° |
| H8 | C8 | C9 | H92 | 58.3° | 65.0° |
| H8 | C8 | C9 | H91 | 63.1° | 174.9° |
| H21 | CM9 | H22 | H23 | 120.0° | 120.0° |
