SID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.26Å | |
| O1B | C1 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| O6 | C2 | sing | 1.43Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.47Å | |
| O2 | CM2 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | C5 | sing | 1.46Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| S9 | C9 | sing | 1.81Å | 1.81Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| CA9 | S9 | sing | 1.71Å | 1.74Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| CM9 | CA9 | sing | 1.51Å | 1.53Å | |
| CA9 | OA9 | doub | 1.21Å | 1.23Å | |
| CM2 | HM2 | sing | 1.09Å | 1.10Å | |
| CM2 | HM2A | sing | 1.09Å | 1.10Å | |
| CM2 | HM2B | sing | 1.09Å | 1.10Å | |
| CM9 | HM9 | sing | 1.09Å | 1.10Å | |
| CM9 | HM9A | sing | 1.09Å | 1.10Å | |
| CM9 | HM9B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 125.3° | 120.0° |
| O1A | C1 | C2 | 117.7° | 120.0° |
| O1B | C1 | C2 | 117.1° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C1 | C2 | O6 | 110.3° | 109.5° |
| C1 | C2 | O2 | 109.5° | 109.5° |
| C3 | C2 | O6 | 109.6° | 109.4° |
| C3 | C2 | O2 | 109.9° | 109.5° |
| C2 | C3 | C4 | 113.1° | 109.1° |
| C2 | C3 | H32 | 108.3° | 109.6° |
| C2 | C3 | H31 | 108.3° | 109.5° |
| O6 | C2 | O2 | 107.3° | 109.4° |
| C2 | O6 | C6 | 113.1° | 114.1° |
| C2 | O2 | CM2 | 114.6° | 114.0° |
| O2 | CM2 | HM2 | 109.5° | 109.5° |
| O2 | CM2 | HM2A | 109.5° | 109.4° |
| O2 | CM2 | HM2B | 109.5° | 109.5° |
| C4 | C3 | H32 | 108.3° | 109.5° |
| C4 | C3 | H31 | 108.3° | 109.6° |
| C3 | C4 | C5 | 113.0° | 109.1° |
| C3 | C4 | O4 | 111.0° | 109.5° |
| C3 | C4 | H4 | 106.0° | 109.5° |
| H32 | C3 | H31 | 110.7° | 109.6° |
| C5 | C4 | O4 | 109.4° | 109.6° |
| C5 | C4 | H4 | 107.6° | 109.6° |
| C4 | C5 | N5 | 111.4° | 109.5° |
| C4 | C5 | C6 | 106.8° | 109.2° |
| C4 | C5 | H5 | 109.8° | 109.5° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| N5 | C5 | C6 | 109.1° | 109.6° |
| N5 | C5 | H5 | 107.6° | 109.5° |
| C5 | N5 | C10 | 123.8° | 120.1° |
| C5 | N5 | HN5 | 118.1° | 120.0° |
| C6 | C5 | H5 | 112.1° | 109.5° |
| C5 | C6 | C7 | 111.2° | 109.5° |
| C5 | C6 | O6 | 111.4° | 109.4° |
| C5 | C6 | H6 | 105.7° | 109.5° |
| C10 | N5 | HN5 | 118.1° | 120.0° |
| N5 | C10 | C11 | 115.2° | 120.0° |
| N5 | C10 | O10 | 124.3° | 119.9° |
| C7 | C6 | O6 | 105.3° | 109.5° |
| C7 | C6 | H6 | 111.8° | 109.5° |
| C6 | C7 | C8 | 106.7° | 109.5° |
| C6 | C7 | O7 | 111.3° | 109.5° |
| C6 | C7 | H7 | 110.0° | 109.5° |
| O6 | C6 | H6 | 111.6° | 109.5° |
| C8 | C7 | O7 | 109.3° | 109.4° |
| C8 | C7 | H7 | 112.1° | 109.5° |
| C7 | C8 | O8 | 109.0° | 109.5° |
| C7 | C8 | C9 | 107.8° | 109.5° |
| C7 | C8 | H8 | 111.8° | 109.5° |
| O7 | C7 | H7 | 107.4° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| O8 | C8 | C9 | 112.1° | 109.4° |
| O8 | C8 | H8 | 107.5° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C9 | C8 | H8 | 108.8° | 109.5° |
| C8 | C9 | S9 | 110.6° | 109.5° |
| C8 | C9 | H92 | 109.1° | 109.5° |
| C8 | C9 | H91 | 109.1° | 109.5° |
| S9 | C9 | H92 | 109.1° | 109.4° |
| S9 | C9 | H91 | 109.1° | 109.5° |
| C9 | S9 | CA9 | 101.7° | 100.0° |
| H92 | C9 | H91 | 109.8° | 109.5° |
| S9 | CA9 | CM9 | 119.4° | 120.0° |
| S9 | CA9 | OA9 | 119.0° | 120.0° |
| C11 | C10 | O10 | 120.4° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.4° | 109.4° |
| C10 | C11 | H112 | 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° |
| CM9 | CA9 | OA9 | 121.6° | 120.0° |
| CA9 | CM9 | HM9 | 109.5° | 109.4° |
| CA9 | CM9 | HM9A | 109.5° | 109.5° |
| CA9 | CM9 | HM9B | 109.5° | 109.4° |
| HM2 | CM2 | HM2A | 109.5° | 109.4° |
| HM2 | CM2 | HM2B | 109.5° | 109.5° |
| HM2A | CM2 | HM2B | 109.5° | 109.5° |
| HM9 | CM9 | HM9A | 109.4° | 109.5° |
| HM9 | CM9 | HM9B | 109.5° | 109.5° |
| HM9A | CM9 | HM9B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.1° | 179.7° |
| O1A | C1 | C2 | C3 | 143.2° | 124.0° |
| O1A | C1 | C2 | O6 | 22.1° | 116.0° |
| O1A | C1 | C2 | O2 | 95.8° | 3.9° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
| O1B | C1 | C2 | C3 | 37.6° | 55.7° |
| O1B | C1 | C2 | O6 | 158.8° | 64.3° |
| O1B | C1 | C2 | O2 | 83.4° | 175.7° |
| C1 | C2 | C3 | O6 | 121.6° | 120.0° |
| C1 | C2 | C3 | O2 | 120.8° | 120.0° |
| C1 | C2 | O6 | O2 | 119.1° | 120.0° |
| C1 | C2 | O2 | CM2 | 57.3° | 174.7° |
| C1 | C2 | C3 | C4 | 75.3° | 62.4° |
| C1 | C2 | C3 | H32 | 164.7° | 177.7° |
| C1 | C2 | C3 | H31 | 44.7° | 57.6° |
| C2 | C1 | O1B | HO1B | 179.1° | 180.0° |
| C1 | C2 | O6 | C6 | 65.0° | 58.9° |
| C3 | C2 | O6 | O2 | 119.3° | 119.9° |
| C3 | C2 | O2 | CM2 | 178.6° | 65.2° |
| C2 | C3 | C4 | H32 | 120.0° | 119.9° |
| C2 | C3 | C4 | H31 | 120.0° | 119.9° |
| C2 | C3 | H32 | H31 | 118.5° | 120.1° |
| C2 | C3 | C4 | C5 | 46.5° | 57.0° |
| C2 | C3 | C4 | O4 | 169.8° | 176.9° |
| C2 | C3 | C4 | H4 | 71.1° | 63.0° |
| C3 | C2 | O6 | C6 | 56.6° | 61.2° |
| O6 | C2 | O2 | CM2 | 62.4° | 54.7° |
| O6 | C2 | C3 | C4 | 46.3° | 57.6° |
| O6 | C2 | C3 | H32 | 73.7° | 62.2° |
| O6 | C2 | C3 | H31 | 166.3° | 177.6° |
| C2 | O6 | C6 | C5 | 67.0° | 61.2° |
| C2 | O6 | C6 | C7 | 172.4° | 178.9° |
| C2 | O6 | C6 | H6 | 50.9° | 58.9° |
| O2 | C2 | C3 | C4 | 163.9° | 177.6° |
| O2 | C2 | C3 | H32 | 43.9° | 57.7° |
| O2 | C2 | C3 | H31 | 76.1° | 62.5° |
| O2 | C2 | O6 | C6 | 175.9° | 178.9° |
| C2 | O2 | CM2 | HM2 | 180.0° | 65.6° |
| C2 | O2 | CM2 | HM2A | 60.0° | 54.4° |
| C2 | O2 | CM2 | HM2B | 60.0° | 174.4° |
| O2 | CM2 | HM2 | HM2A | 120.0° | 119.9° |
| O2 | CM2 | HM2 | HM2B | 120.0° | 120.0° |
| O2 | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| C4 | C3 | H32 | H31 | 118.6° | 120.2° |
| C3 | C4 | C5 | O4 | 124.1° | 119.9° |
| C3 | C4 | C5 | H4 | 116.6° | 119.9° |
| C3 | C4 | O4 | H4 | 116.8° | 120.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | N5 | 170.9° | 176.9° |
| C3 | C4 | C5 | C6 | 51.8° | 57.0° |
| C3 | C4 | C5 | H5 | 70.0° | 62.9° |
| H32 | C3 | C4 | C5 | 73.5° | 62.9° |
| H32 | C3 | C4 | O4 | 49.8° | 57.0° |
| H32 | C3 | C4 | H4 | 168.9° | 177.1° |
| H31 | C3 | C4 | C5 | 166.5° | 176.9° |
| H31 | C3 | C4 | O4 | 70.3° | 63.3° |
| H31 | C3 | C4 | H4 | 48.9° | 56.9° |
| C5 | C4 | O4 | H4 | 117.9° | 120.2° |
| C5 | C4 | O4 | HO4 | 54.7° | 179.6° |
| C4 | C5 | N5 | C6 | 117.7° | 119.7° |
| C4 | C5 | N5 | H5 | 120.4° | 120.1° |
| C4 | C5 | C6 | H5 | 120.4° | 119.9° |
| C4 | C5 | N5 | C10 | 117.4° | 85.0° |
| C4 | C5 | N5 | HN5 | 62.6° | 95.0° |
| C4 | C5 | C6 | C7 | 178.5° | 177.6° |
| C4 | C5 | C6 | O6 | 61.4° | 57.6° |
| C4 | C5 | C6 | H6 | 59.9° | 62.4° |
| O4 | C4 | C5 | N5 | 65.0° | 63.2° |
| O4 | C4 | C5 | C6 | 175.9° | 176.8° |
| O4 | C4 | C5 | H5 | 54.1° | 56.9° |
| H4 | C4 | O4 | HO4 | 63.2° | 60.1° |
| H4 | C4 | C5 | N5 | 54.3° | 57.0° |
| H4 | C4 | C5 | C6 | 64.8° | 63.0° |
| H4 | C4 | C5 | H5 | 173.4° | 177.1° |
| N5 | C5 | C6 | H5 | 119.1° | 120.2° |
| C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
| N5 | C5 | C6 | C7 | 60.9° | 62.5° |
| N5 | C5 | C6 | O6 | 178.0° | 177.5° |
| N5 | C5 | C6 | H6 | 60.6° | 57.5° |
| C5 | N5 | C10 | C11 | 179.5° | 180.0° |
| C5 | N5 | C10 | O10 | 0.9° | 0.1° |
| C6 | C5 | N5 | C10 | 124.8° | 155.3° |
| C6 | C5 | N5 | HN5 | 55.1° | 24.7° |
| C5 | C6 | C7 | O6 | 120.8° | 120.0° |
| C5 | C6 | C7 | H6 | 117.9° | 120.0° |
| C5 | C6 | O6 | H6 | 117.9° | 120.0° |
| C5 | C6 | C7 | C8 | 175.4° | 175.0° |
| C5 | C6 | C7 | O7 | 56.1° | 55.1° |
| C5 | C6 | C7 | H7 | 62.9° | 65.0° |
| H5 | C5 | N5 | C10 | 3.0° | 35.1° |
| H5 | C5 | N5 | HN5 | 177.0° | 144.9° |
| H5 | C5 | C6 | C7 | 58.2° | 57.7° |
| H5 | C5 | C6 | O6 | 58.9° | 62.3° |
| H5 | C5 | C6 | H6 | 179.7° | 177.7° |
| N5 | C10 | C11 | O10 | 179.6° | 179.9° |
| N5 | C10 | C11 | H111 | 179.6° | 0.0° |
| N5 | C10 | C11 | H113 | 60.4° | 120.1° |
| N5 | C10 | C11 | H112 | 59.6° | 120.0° |
| HN5 | N5 | C10 | C11 | 0.5° | 0.0° |
| HN5 | N5 | C10 | O10 | 179.1° | 180.0° |
| C7 | C6 | O6 | H6 | 121.5° | 120.0° |
| C6 | C7 | C8 | O7 | 120.5° | 120.0° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | O7 | H7 | 120.6° | 120.1° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | O8 | 74.1° | 60.0° |
| C6 | C7 | C8 | C9 | 164.1° | 180.0° |
| C6 | C7 | C8 | H8 | 44.6° | 60.0° |
| O6 | C6 | C7 | C8 | 54.6° | 55.0° |
| O6 | C6 | C7 | O7 | 64.6° | 64.9° |
| O6 | C6 | C7 | H7 | 176.4° | 175.0° |
| H6 | C6 | C7 | C8 | 66.7° | 65.0° |
| H6 | C6 | C7 | O7 | 174.1° | 175.1° |
| H6 | C6 | C7 | H7 | 55.1° | 55.0° |
| C8 | C7 | O7 | H7 | 121.8° | 120.0° |
| C8 | C7 | O7 | HO7 | 62.4° | 60.0° |
| C7 | C8 | O8 | C9 | 119.2° | 120.0° |
| C7 | C8 | O8 | H8 | 121.4° | 120.0° |
| C7 | C8 | C9 | H8 | 121.4° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | S9 | 145.6° | 175.0° |
| C7 | C8 | C9 | H92 | 94.4° | 55.1° |
| C7 | C8 | C9 | H91 | 25.6° | 64.9° |
| O7 | C7 | C8 | O8 | 165.4° | 180.0° |
| O7 | C7 | C8 | C9 | 43.6° | 60.0° |
| O7 | C7 | C8 | H8 | 75.9° | 60.0° |
| H7 | C7 | O7 | HO7 | 59.4° | 180.0° |
| H7 | C7 | C8 | O8 | 46.4° | 60.0° |
| H7 | C7 | C8 | C9 | 75.4° | 60.0° |
| H7 | C7 | C8 | H8 | 165.1° | 180.0° |
| O8 | C8 | C9 | H8 | 118.7° | 120.0° |
| O8 | C8 | C9 | S9 | 25.7° | 65.0° |
| O8 | C8 | C9 | H92 | 145.7° | 175.0° |
| O8 | C8 | C9 | H91 | 94.3° | 55.0° |
| C9 | C8 | O8 | HO8 | 60.8° | 60.0° |
| C8 | C9 | S9 | H92 | 120.0° | 120.0° |
| C8 | C9 | S9 | H91 | 120.0° | 120.0° |
| C8 | C9 | H92 | H91 | 119.5° | 120.0° |
| C8 | C9 | S9 | CA9 | 108.8° | 180.0° |
| H8 | C8 | O8 | HO8 | 58.6° | 180.0° |
| H8 | C8 | C9 | S9 | 93.0° | 55.0° |
| H8 | C8 | C9 | H92 | 27.0° | 65.0° |
| H8 | C8 | C9 | H91 | 147.0° | 175.0° |
| S9 | C9 | H92 | H91 | 119.5° | 120.0° |
| C9 | S9 | CA9 | CM9 | 92.2° | 180.0° |
| C9 | S9 | CA9 | OA9 | 90.0° | 0.0° |
| H92 | C9 | S9 | CA9 | 131.1° | 60.0° |
| H91 | C9 | S9 | CA9 | 11.1° | 60.0° |
| S9 | CA9 | CM9 | OA9 | 177.7° | 179.9° |
| S9 | CA9 | CM9 | HM9 | 177.7° | 0.0° |
| S9 | CA9 | CM9 | HM9A | 62.3° | 120.0° |
| S9 | CA9 | CM9 | HM9B | 57.7° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| O10 | C10 | C11 | H111 | 0.0° | 180.0° |
| O10 | C10 | C11 | H113 | 120.0° | 60.0° |
| O10 | C10 | C11 | H112 | 120.0° | 60.0° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| CA9 | CM9 | HM9 | HM9A | 120.0° | 120.0° |
| CA9 | CM9 | HM9 | HM9B | 120.0° | 119.9° |
| CA9 | CM9 | HM9A | HM9B | 120.0° | 120.0° |
| OA9 | CA9 | CM9 | HM9 | 0.0° | 180.0° |
| OA9 | CA9 | CM9 | HM9A | 120.0° | 59.9° |
| OA9 | CA9 | CM9 | HM9B | 120.0° | 60.1° |
| HM2 | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| HM9 | CM9 | HM9A | HM9B | 120.0° | 120.0° |
