MGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | C7 | sing | 1.43Å | 1.45Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C7 | HC73 | sing | 1.09Å | 1.11Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O2 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C8 | HC83 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | N4 | sing | 1.46Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| N4 | C9 | sing | 1.35Å | 1.32Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C9 | O9 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | HC63 | sing | 1.09Å | 1.12Å | |
| C12 | O12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C10 | O10 | sing | 1.43Å | 1.40Å | |
| C10 | HC10 | sing | 1.09Å | 1.12Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.6° | 109.4° |
| O1 | C1 | O5 | 112.6° | 109.4° |
| O1 | C1 | H1 | 107.7° | 109.4° |
| C1 | O1 | C7 | 111.7° | 106.8° |
| C2 | C1 | O5 | 112.7° | 109.8° |
| C2 | C1 | H1 | 107.5° | 109.4° |
| C1 | C2 | O2 | 111.6° | 109.6° |
| C1 | C2 | C3 | 111.3° | 109.1° |
| C1 | C2 | H2 | 106.2° | 109.5° |
| O5 | C1 | H1 | 105.3° | 109.4° |
| C1 | O5 | C5 | 109.6° | 107.6° |
| O1 | C7 | HC71 | 111.7° | 109.5° |
| O1 | C7 | HC72 | 111.4° | 109.5° |
| O1 | C7 | HC73 | 111.3° | 109.5° |
| HC71 | C7 | HC72 | 111.4° | 109.5° |
| HC71 | C7 | HC73 | 111.4° | 109.4° |
| HC72 | C7 | HC73 | 99.0° | 109.5° |
| O2 | C2 | C3 | 107.6° | 109.5° |
| O2 | C2 | H2 | 109.9° | 109.6° |
| C2 | O2 | C8 | 107.3° | 106.8° |
| C3 | C2 | H2 | 110.3° | 109.5° |
| C2 | C3 | O3 | 109.4° | 109.8° |
| C2 | C3 | C4 | 107.8° | 108.6° |
| C2 | C3 | H3 | 110.4° | 109.6° |
| O2 | C8 | HC81 | 107.3° | 109.4° |
| O2 | C8 | HC82 | 113.0° | 109.5° |
| O2 | C8 | HC83 | 113.1° | 109.5° |
| HC81 | C8 | HC82 | 113.0° | 109.5° |
| HC81 | C8 | HC83 | 113.0° | 109.4° |
| HC82 | C8 | HC83 | 97.4° | 109.5° |
| O3 | C3 | C4 | 108.9° | 109.6° |
| O3 | C3 | H3 | 109.3° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C4 | C3 | H3 | 111.0° | 109.6° |
| C3 | C4 | N4 | 114.0° | 109.7° |
| C3 | C4 | C5 | 113.6° | 109.0° |
| C3 | C4 | H4 | 103.0° | 109.6° |
| N4 | C4 | C5 | 109.1° | 109.6° |
| N4 | C4 | H4 | 108.2° | 109.5° |
| C4 | N4 | C9 | 110.2° | 120.1° |
| C4 | N4 | HN4 | 130.2° | 120.0° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C4 | C5 | O5 | 112.9° | 109.8° |
| C4 | C5 | C6 | 111.0° | 109.4° |
| C4 | C5 | H5 | 106.1° | 109.4° |
| C9 | N4 | HN4 | 119.5° | 119.9° |
| N4 | C9 | O9 | 115.2° | 120.0° |
| N4 | C9 | C10 | 138.2° | 120.0° |
| O9 | C9 | C10 | 106.5° | 120.0° |
| C9 | C10 | C11 | 108.3° | 109.5° |
| C9 | C10 | O10 | 114.7° | 109.5° |
| C9 | C10 | HC10 | 111.9° | 109.5° |
| O5 | C5 | C6 | 109.6° | 109.4° |
| O5 | C5 | H5 | 107.6° | 109.4° |
| C6 | C5 | H5 | 109.6° | 109.4° |
| C5 | C6 | H61 | 111.0° | 109.5° |
| C5 | C6 | H62 | 111.6° | 109.5° |
| C5 | C6 | HC63 | 111.6° | 109.5° |
| H61 | C6 | H62 | 111.7° | 109.5° |
| H61 | C6 | HC63 | 111.6° | 109.4° |
| H62 | C6 | HC63 | 98.7° | 109.4° |
| O12 | C12 | C11 | 99.0° | 109.5° |
| O12 | C12 | H121 | 116.3° | 109.4° |
| O12 | C12 | H122 | 116.3° | 109.4° |
| C12 | O12 | HO12 | 98.9° | 106.8° |
| C11 | C12 | H121 | 116.3° | 109.5° |
| C11 | C12 | H122 | 116.3° | 109.5° |
| C12 | C11 | C10 | 108.9° | 109.5° |
| C12 | C11 | H111 | 112.4° | 109.5° |
| C12 | C11 | H112 | 112.4° | 109.5° |
| H121 | C12 | H122 | 94.1° | 109.6° |
| C10 | C11 | H111 | 112.4° | 109.5° |
| C10 | C11 | H112 | 112.4° | 109.5° |
| C11 | C10 | O10 | 120.7° | 109.5° |
| C11 | C10 | HC10 | 104.2° | 109.5° |
| H111 | C11 | H112 | 98.0° | 109.5° |
| O10 | C10 | HC10 | 95.7° | 109.4° |
| C10 | O10 | HO10 | 114.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 127.1° | 120.1° |
| O1 | C1 | C2 | H1 | 117.3° | 119.9° |
| O1 | C1 | O5 | H1 | 117.1° | 119.9° |
| C1 | O1 | C7 | HC71 | 180.0° | 180.0° |
| C1 | O1 | C7 | HC72 | 54.7° | 60.0° |
| C1 | O1 | C7 | HC73 | 54.7° | 60.0° |
| O1 | C1 | C2 | O2 | 173.2° | 178.7° |
| O1 | C1 | C2 | C3 | 66.6° | 58.8° |
| O1 | C1 | C2 | H2 | 53.4° | 61.1° |
| O1 | C1 | O5 | C5 | 65.6° | 52.5° |
| C2 | C1 | O5 | H1 | 116.9° | 120.0° |
| C2 | C1 | O1 | C7 | 165.1° | 179.9° |
| C1 | C2 | O2 | C3 | 122.4° | 119.7° |
| C1 | C2 | O2 | H2 | 117.5° | 120.2° |
| C1 | C2 | C3 | H2 | 117.5° | 119.8° |
| C1 | C2 | O2 | C8 | 69.8° | 90.3° |
| C1 | C2 | C3 | O3 | 170.4° | 173.6° |
| C1 | C2 | C3 | C4 | 52.1° | 53.7° |
| C1 | C2 | C3 | H3 | 69.2° | 66.0° |
| C2 | C1 | O5 | C5 | 60.4° | 67.5° |
| O5 | C1 | O1 | C7 | 38.0° | 59.9° |
| O5 | C1 | C2 | O2 | 59.7° | 58.7° |
| O5 | C1 | C2 | C3 | 60.5° | 61.3° |
| O5 | C1 | C2 | H2 | 179.5° | 178.9° |
| C1 | O5 | C5 | C4 | 55.8° | 67.6° |
| C1 | O5 | C5 | C6 | 180.0° | 172.4° |
| C1 | O5 | C5 | H5 | 60.8° | 52.6° |
| H1 | C1 | O1 | C7 | 77.6° | 60.0° |
| H1 | C1 | C2 | O2 | 55.9° | 61.4° |
| H1 | C1 | C2 | C3 | 176.1° | 178.7° |
| H1 | C1 | C2 | H2 | 63.9° | 58.8° |
| H1 | C1 | O5 | C5 | 177.3° | 172.4° |
| O1 | C7 | HC71 | HC72 | 125.3° | 120.0° |
| O1 | C7 | HC71 | HC73 | 125.2° | 120.0° |
| O1 | C7 | HC72 | HC73 | 117.2° | 120.0° |
| HC71 | C7 | HC72 | HC73 | 117.3° | 119.9° |
| O2 | C2 | C3 | H2 | 119.9° | 120.2° |
| C2 | O2 | C8 | HC81 | 180.0° | 180.0° |
| C2 | O2 | C8 | HC82 | 54.8° | 60.0° |
| C2 | O2 | C8 | HC83 | 54.7° | 60.0° |
| O2 | C2 | C3 | O3 | 47.9° | 53.6° |
| O2 | C2 | C3 | C4 | 70.4° | 66.3° |
| O2 | C2 | C3 | H3 | 168.2° | 174.0° |
| C3 | C2 | O2 | C8 | 167.9° | 150.0° |
| C2 | C3 | O3 | C4 | 117.6° | 119.3° |
| C2 | C3 | O3 | H3 | 121.0° | 120.4° |
| C2 | C3 | C4 | H3 | 121.0° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.8° |
| C2 | C3 | C4 | N4 | 174.8° | 173.6° |
| C2 | C3 | C4 | C5 | 49.1° | 53.7° |
| C2 | C3 | C4 | H4 | 68.2° | 66.1° |
| H2 | C2 | O2 | C8 | 47.7° | 29.8° |
| H2 | C2 | C3 | O3 | 72.0° | 66.6° |
| H2 | C2 | C3 | C4 | 169.7° | 173.5° |
| H2 | C2 | C3 | H3 | 48.3° | 53.8° |
| O2 | C8 | HC81 | HC82 | 125.3° | 120.0° |
| O2 | C8 | HC81 | HC83 | 125.3° | 120.0° |
| O2 | C8 | HC82 | HC83 | 119.0° | 120.0° |
| HC81 | C8 | HC82 | HC83 | 118.9° | 120.0° |
| O3 | C3 | C4 | H3 | 120.4° | 120.3° |
| O3 | C3 | C4 | N4 | 66.5° | 66.4° |
| O3 | C3 | C4 | C5 | 167.7° | 173.6° |
| O3 | C3 | C4 | H4 | 50.4° | 53.8° |
| C4 | C3 | O3 | HO3 | 62.4° | 180.0° |
| C3 | C4 | N4 | C5 | 128.1° | 119.6° |
| C3 | C4 | N4 | H4 | 113.9° | 120.3° |
| C3 | C4 | C5 | H4 | 114.0° | 119.8° |
| C3 | C4 | N4 | C9 | 105.1° | 150.4° |
| C3 | C4 | N4 | HN4 | 74.9° | 29.6° |
| C3 | C4 | C5 | O5 | 52.4° | 61.2° |
| C3 | C4 | C5 | C6 | 175.8° | 178.7° |
| C3 | C4 | C5 | H5 | 65.1° | 58.9° |
| H3 | C3 | O3 | HO3 | 59.0° | 59.7° |
| H3 | C3 | C4 | N4 | 53.8° | 53.9° |
| H3 | C3 | C4 | C5 | 71.9° | 66.1° |
| H3 | C3 | C4 | H4 | 170.8° | 174.1° |
| N4 | C4 | C5 | H4 | 117.7° | 120.1° |
| C4 | N4 | C9 | HN4 | 180.0° | 180.0° |
| C4 | N4 | C9 | O9 | 1.6° | 0.1° |
| C4 | N4 | C9 | C10 | 178.5° | 180.0° |
| N4 | C4 | C5 | O5 | 179.3° | 178.7° |
| N4 | C4 | C5 | C6 | 55.9° | 58.7° |
| N4 | C4 | C5 | H5 | 63.2° | 61.1° |
| C5 | C4 | N4 | C9 | 126.8° | 90.0° |
| C5 | C4 | N4 | HN4 | 53.2° | 90.0° |
| C4 | C5 | O5 | C6 | 124.2° | 120.1° |
| C4 | C5 | O5 | H5 | 116.7° | 120.1° |
| C4 | C5 | C6 | H5 | 116.9° | 119.8° |
| C4 | C5 | C6 | H61 | 180.0° | 179.7° |
| C4 | C5 | C6 | H62 | 54.7° | 59.6° |
| C4 | C5 | C6 | HC63 | 54.7° | 60.3° |
| H4 | C4 | N4 | C9 | 8.8° | 30.1° |
| H4 | C4 | N4 | HN4 | 171.2° | 149.9° |
| H4 | C4 | C5 | O5 | 61.6° | 58.6° |
| H4 | C4 | C5 | C6 | 61.8° | 61.5° |
| H4 | C4 | C5 | H5 | 179.1° | 178.8° |
| N4 | C9 | O9 | C10 | 177.8° | 179.9° |
| N4 | C9 | C10 | C11 | 50.0° | 60.1° |
| N4 | C9 | C10 | O10 | 88.1° | 179.9° |
| N4 | C9 | C10 | HC10 | 164.3° | 60.1° |
| HN4 | N4 | C9 | O9 | 178.4° | 179.9° |
| HN4 | N4 | C9 | C10 | 1.5° | 0.0° |
| O9 | C9 | C10 | C11 | 127.1° | 120.0° |
| O9 | C9 | C10 | O10 | 94.9° | 0.0° |
| O9 | C9 | C10 | HC10 | 12.8° | 119.9° |
| C9 | C10 | C11 | C12 | 173.5° | 180.0° |
| C9 | C10 | C11 | O10 | 135.1° | 120.0° |
| C9 | C10 | C11 | HC10 | 119.3° | 120.1° |
| C9 | C10 | C11 | H111 | 48.2° | 60.1° |
| C9 | C10 | C11 | H112 | 61.3° | 60.0° |
| C9 | C10 | O10 | HC10 | 117.3° | 120.0° |
| C9 | C10 | O10 | HO10 | 180.0° | 60.0° |
| O5 | C5 | C6 | H5 | 117.8° | 119.8° |
| O5 | C5 | C6 | H61 | 54.6° | 59.9° |
| O5 | C5 | C6 | H62 | 180.0° | 180.0° |
| O5 | C5 | C6 | HC63 | 70.6° | 60.1° |
| C5 | C6 | H61 | H62 | 125.3° | 120.1° |
| C5 | C6 | H61 | HC63 | 125.2° | 120.0° |
| C5 | C6 | H62 | HC63 | 117.5° | 120.0° |
| H5 | C5 | C6 | H61 | 63.2° | 59.9° |
| H5 | C5 | C6 | H62 | 62.1° | 60.2° |
| H5 | C5 | C6 | HC63 | 171.6° | 179.9° |
| H61 | C6 | H62 | HC63 | 117.6° | 119.9° |
| O12 | C12 | C11 | H121 | 125.3° | 119.9° |
| O12 | C12 | C11 | H122 | 125.3° | 120.0° |
| O12 | C12 | H121 | H122 | 122.0° | 120.0° |
| O12 | C12 | C11 | C10 | 107.1° | 180.0° |
| O12 | C12 | C11 | H111 | 18.2° | 60.0° |
| O12 | C12 | C11 | H112 | 127.7° | 60.0° |
| C11 | C12 | H121 | H122 | 122.0° | 120.1° |
| C11 | C12 | O12 | HO12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 125.3° | 120.0° |
| C12 | C11 | C10 | H112 | 125.2° | 120.0° |
| C12 | C11 | H111 | H112 | 118.3° | 120.0° |
| C12 | C11 | C10 | O10 | 38.4° | 60.0° |
| C12 | C11 | C10 | HC10 | 67.2° | 59.9° |
| H121 | C12 | O12 | HO12 | 54.8° | 60.1° |
| H121 | C12 | C11 | C10 | 127.6° | 60.1° |
| H121 | C12 | C11 | H111 | 107.1° | 179.9° |
| H121 | C12 | C11 | H112 | 2.4° | 59.9° |
| H122 | C12 | O12 | HO12 | 54.7° | 60.0° |
| H122 | C12 | C11 | C10 | 18.2° | 60.0° |
| H122 | C12 | C11 | H111 | 143.4° | 59.9° |
| H122 | C12 | C11 | H112 | 107.1° | 180.0° |
| C10 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | C10 | O10 | HC10 | 110.3° | 120.0° |
| C11 | C10 | O10 | HO10 | 47.6° | 60.0° |
| H111 | C11 | C10 | O10 | 86.8° | 179.9° |
| H111 | C11 | C10 | HC10 | 167.5° | 60.0° |
| H112 | C11 | C10 | O10 | 163.6° | 60.0° |
| H112 | C11 | C10 | HC10 | 58.0° | 179.9° |
| HC10 | C10 | O10 | HO10 | 62.7° | 180.0° |
