MQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| O1 | CAS | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.45Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O2 | CAN | sing | 1.34Å | 1.46Å | |
| C3 | O3 | sing | 1.45Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O3 | CAB | sing | 1.35Å | 1.46Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| OAA | CAB | doub | 1.21Å | 1.22Å | |
| CAB | CAC | sing | 1.48Å | 1.50Å | |
| CAC | CAD | doub | 1.40Å | 1.39Å | Aromatic |
| CAC | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.51Å | 1.51Å | |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | OAO | doub | 1.21Å | 1.33Å | |
| CAN | CAP | sing | 1.51Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | 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 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAG | HAGB | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAP | HAPB | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAS | HASB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.4° | 109.5° |
| O1 | C1 | O5 | 109.5° | 109.4° |
| C1 | O1 | CAS | 111.3° | 114.0° |
| O1 | C1 | H1 | 108.5° | 109.4° |
| C2 | C1 | O5 | 108.6° | 109.4° |
| C1 | C2 | O2 | 109.3° | 109.5° |
| C1 | C2 | C3 | 110.5° | 109.1° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C1 | O5 | C5 | 112.7° | 114.0° |
| O5 | C1 | H1 | 110.4° | 109.5° |
| O1 | CAS | HAS | 109.5° | 109.4° |
| O1 | CAS | HASA | 109.5° | 109.5° |
| O1 | CAS | HASB | 109.5° | 109.4° |
| O2 | C2 | C3 | 109.5° | 109.6° |
| C2 | O2 | CAN | 116.4° | 117.0° |
| O2 | C2 | H2 | 109.9° | 109.5° |
| C2 | C3 | O3 | 108.1° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.0° |
| C3 | C2 | H2 | 108.8° | 109.6° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| O2 | CAN | OAO | 121.5° | 120.0° |
| O2 | CAN | CAP | 119.1° | 120.0° |
| O3 | C3 | C4 | 110.1° | 109.6° |
| C3 | O3 | CAB | 117.2° | 117.0° |
| O3 | C3 | H3 | 110.7° | 109.5° |
| C3 | C4 | O4 | 109.0° | 109.5° |
| C3 | C4 | C5 | 111.2° | 109.2° |
| C4 | C3 | H3 | 107.3° | 109.7° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| O3 | CAB | OAA | 120.6° | 120.0° |
| O3 | CAB | CAC | 118.7° | 120.0° |
| O4 | C4 | C5 | 111.2° | 109.6° |
| O4 | C4 | H4 | 109.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 110.2° | 109.4° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C5 | C4 | H4 | 106.9° | 109.6° |
| C4 | C5 | H5 | 105.6° | 109.5° |
| O5 | C5 | C6 | 108.0° | 109.4° |
| O5 | C5 | H5 | 111.5° | 109.5° |
| C5 | C6 | O6 | 109.1° | 109.5° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| C5 | C6 | H61 | 109.6° | 109.5° |
| C5 | C6 | H62 | 109.6° | 109.5° |
| O6 | C6 | H61 | 109.6° | 109.4° |
| O6 | C6 | H62 | 109.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| OAA | CAB | CAC | 120.7° | 120.0° |
| CAB | CAC | CAD | 120.1° | 120.1° |
| CAB | CAC | CAI | 120.3° | 120.2° |
| CAD | CAC | CAI | 119.6° | 119.7° |
| CAC | CAD | CAE | 120.1° | 119.9° |
| CAC | CAD | HAD | 120.0° | 120.1° |
| CAC | CAI | CAH | 120.2° | 119.9° |
| CAC | CAI | HAI | 119.9° | 120.1° |
| CAD | CAE | CAF | 120.1° | 120.1° |
| CAE | CAD | HAD | 119.9° | 120.1° |
| CAD | CAE | HAE | 120.0° | 119.9° |
| CAE | CAF | CAG | 120.0° | 119.9° |
| CAE | CAF | CAH | 119.9° | 120.3° |
| CAF | CAE | HAE | 120.0° | 119.9° |
| CAG | CAF | CAH | 120.1° | 119.8° |
| CAF | CAG | HAG | 109.5° | 109.5° |
| CAF | CAG | HAGA | 109.5° | 109.5° |
| CAF | CAG | HAGB | 109.4° | 109.5° |
| CAF | CAH | CAI | 120.1° | 120.2° |
| CAF | CAH | HAH | 119.9° | 119.9° |
| CAI | CAH | HAH | 119.9° | 119.9° |
| CAH | CAI | HAI | 119.9° | 120.1° |
| OAO | CAN | CAP | 119.4° | 120.0° |
| CAN | CAP | HAP | 109.5° | 109.5° |
| CAN | CAP | HAPA | 109.5° | 109.5° |
| CAN | CAP | HAPB | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.4° |
| HAG | CAG | HAGA | 109.5° | 109.5° |
| HAG | CAG | HAGB | 109.5° | 109.4° |
| HAGA | CAG | HAGB | 109.5° | 109.5° |
| HAP | CAP | HAPA | 109.5° | 109.5° |
| HAP | CAP | HAPB | 109.5° | 109.5° |
| HAPA | CAP | HAPB | 109.5° | 109.5° |
| HAS | CAS | HASA | 109.4° | 109.5° |
| HAS | CAS | HASB | 109.5° | 109.4° |
| HASA | CAS | HASB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 120.1° | 119.9° |
| O1 | C1 | C2 | H1 | 119.4° | 120.0° |
| O1 | C1 | O5 | H1 | 119.4° | 120.0° |
| O1 | C1 | C2 | O2 | 58.0° | 57.7° |
| O1 | C1 | C2 | C3 | 178.5° | 177.6° |
| O1 | C1 | O5 | C5 | 173.7° | 178.9° |
| O1 | C1 | C2 | H2 | 62.1° | 62.5° |
| C1 | O1 | CAS | HAS | 180.0° | 60.0° |
| C1 | O1 | CAS | HASA | 60.0° | 180.0° |
| C1 | O1 | CAS | HASB | 60.0° | 59.9° |
| C2 | C1 | O5 | H1 | 120.0° | 120.1° |
| C2 | C1 | O1 | CAS | 169.9° | 175.0° |
| C1 | C2 | O2 | C3 | 121.1° | 119.7° |
| C1 | C2 | O2 | H2 | 119.5° | 120.1° |
| C1 | C2 | C3 | H2 | 119.5° | 119.9° |
| C1 | C2 | O2 | CAN | 129.5° | 90.0° |
| C1 | C2 | C3 | O3 | 171.9° | 176.9° |
| C1 | C2 | C3 | C4 | 50.9° | 57.0° |
| C2 | C1 | O5 | C5 | 65.7° | 61.2° |
| C1 | C2 | C3 | H3 | 67.5° | 63.0° |
| O5 | C1 | O1 | CAS | 70.6° | 65.1° |
| O5 | C1 | C2 | O2 | 62.1° | 62.3° |
| O5 | C1 | C2 | C3 | 58.5° | 57.7° |
| C1 | O5 | C5 | C4 | 62.6° | 61.2° |
| C1 | O5 | C5 | C6 | 172.8° | 178.9° |
| O5 | C1 | C2 | H2 | 177.9° | 177.6° |
| C1 | O5 | C5 | H5 | 54.4° | 58.9° |
| CAS | O1 | C1 | H1 | 49.9° | 55.0° |
| O1 | CAS | HAS | HASA | 120.0° | 120.0° |
| O1 | CAS | HAS | HASB | 120.0° | 119.9° |
| O1 | CAS | HASA | HASB | 120.0° | 120.0° |
| O2 | C2 | C3 | H2 | 120.1° | 120.2° |
| O2 | C2 | C3 | O3 | 51.5° | 57.0° |
| O2 | C2 | C3 | C4 | 69.5° | 62.9° |
| C2 | O2 | CAN | OAO | 5.6° | 0.0° |
| C2 | O2 | CAN | CAP | 174.6° | 180.0° |
| O2 | C2 | C1 | H1 | 177.4° | 177.6° |
| O2 | C2 | C3 | H3 | 172.1° | 177.1° |
| C3 | C2 | O2 | CAN | 109.3° | 150.3° |
| C2 | C3 | O3 | C4 | 121.9° | 119.5° |
| C2 | C3 | O3 | H3 | 119.7° | 120.2° |
| C2 | C3 | C4 | H3 | 119.6° | 119.9° |
| C2 | C3 | O3 | CAB | 136.9° | 150.0° |
| C2 | C3 | C4 | O4 | 75.4° | 62.9° |
| C2 | C3 | C4 | C5 | 47.5° | 57.0° |
| C3 | C2 | C1 | H1 | 62.1° | 62.4° |
| C2 | C3 | C4 | H4 | 165.3° | 177.0° |
| O2 | CAN | OAO | CAP | 179.9° | 179.9° |
| CAN | O2 | C2 | H2 | 10.1° | 30.1° |
| O2 | CAN | CAP | HAP | 179.9° | 0.0° |
| O2 | CAN | CAP | HAPA | 59.9° | 120.0° |
| O2 | CAN | CAP | HAPB | 60.1° | 120.0° |
| O3 | C3 | C4 | H3 | 120.5° | 120.2° |
| O3 | C3 | C4 | O4 | 44.4° | 56.9° |
| O3 | C3 | C4 | C5 | 167.4° | 176.9° |
| C3 | O3 | CAB | OAA | 11.0° | 0.1° |
| C3 | O3 | CAB | CAC | 169.2° | 180.0° |
| O3 | C3 | C2 | H2 | 68.6° | 63.2° |
| O3 | C3 | C4 | H4 | 74.8° | 63.2° |
| C4 | C3 | O3 | CAB | 101.2° | 90.4° |
| C3 | C4 | O4 | C5 | 123.0° | 119.7° |
| C3 | C4 | O4 | H4 | 119.2° | 120.1° |
| C3 | C4 | C5 | H4 | 119.1° | 119.9° |
| C3 | C4 | C5 | O5 | 52.0° | 57.7° |
| C3 | C4 | C5 | C6 | 173.3° | 177.6° |
| C4 | C3 | C2 | H2 | 170.4° | 176.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 68.5° | 62.4° |
| O3 | CAB | OAA | CAC | 179.7° | 179.9° |
| O3 | CAB | CAC | CAD | 23.3° | 180.0° |
| O3 | CAB | CAC | CAI | 156.4° | 0.2° |
| CAB | O3 | C3 | H3 | 17.2° | 29.9° |
| O4 | C4 | C5 | H4 | 119.2° | 120.2° |
| O4 | C4 | C5 | O5 | 69.7° | 62.2° |
| O4 | C4 | C5 | C6 | 51.6° | 57.7° |
| O4 | C4 | C3 | H3 | 164.9° | 177.1° |
| O4 | C4 | C5 | H5 | 169.8° | 177.7° |
| C4 | C5 | O5 | C6 | 124.6° | 119.9° |
| C4 | C5 | O5 | H5 | 116.9° | 120.1° |
| C4 | C5 | C6 | H5 | 116.8° | 120.1° |
| C4 | C5 | C6 | O6 | 175.9° | 175.0° |
| C5 | C4 | C3 | H3 | 72.1° | 62.9° |
| C5 | C4 | O4 | HO4 | 57.0° | 60.3° |
| C4 | C5 | C6 | H61 | 64.1° | 55.0° |
| C4 | C5 | C6 | H62 | 55.9° | 64.9° |
| O5 | C5 | C6 | H5 | 120.6° | 120.0° |
| O5 | C5 | C6 | O6 | 53.3° | 65.1° |
| C5 | O5 | C1 | H1 | 54.3° | 58.9° |
| O5 | C5 | C4 | H4 | 171.1° | 177.5° |
| O5 | C5 | C6 | H61 | 173.3° | 174.9° |
| O5 | C5 | C6 | H62 | 66.7° | 55.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.1° |
| C6 | C5 | C4 | H4 | 67.5° | 62.6° |
| C5 | C6 | H61 | H62 | 120.2° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 67.3° | 54.9° |
| O6 | C6 | H61 | H62 | 120.1° | 120.0° |
| OAA | CAB | CAC | CAD | 157.0° | 0.1° |
| OAA | CAB | CAC | CAI | 23.3° | 179.7° |
| CAB | CAC | CAD | CAI | 179.7° | 179.8° |
| CAB | CAC | CAD | CAE | 179.8° | 180.0° |
| CAB | CAC | CAI | CAH | 179.8° | 179.7° |
| CAB | CAC | CAD | HAD | 0.3° | 0.0° |
| CAB | CAC | CAI | HAI | 0.2° | 0.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.0° | 0.0° |
| CAD | CAC | CAI | CAH | 0.1° | 0.6° |
| CAC | CAD | CAE | HAE | 180.0° | 180.0° |
| CAD | CAC | CAI | HAI | 179.9° | 179.7° |
| CAI | CAC | CAD | CAE | 0.1° | 0.3° |
| CAC | CAI | CAH | CAF | 0.0° | 0.6° |
| CAC | CAI | CAH | HAI | 180.0° | 179.7° |
| CAI | CAC | CAD | HAD | 179.9° | 179.7° |
| CAC | CAI | CAH | HAH | 180.0° | 179.7° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | CAG | 179.9° | 180.0° |
| CAD | CAE | CAF | CAH | 0.1° | 0.0° |
| CAE | CAF | CAG | CAH | 180.0° | 180.0° |
| CAE | CAF | CAH | CAI | 0.1° | 0.3° |
| CAF | CAE | CAD | HAD | 179.9° | 180.0° |
| CAE | CAF | CAG | HAG | 90.0° | 90.0° |
| CAE | CAF | CAG | HAGA | 150.0° | 150.0° |
| CAE | CAF | CAG | HAGB | 30.0° | 29.9° |
| CAE | CAF | CAH | HAH | 179.9° | 180.0° |
| CAG | CAF | CAH | CAI | 179.9° | 179.7° |
| CAG | CAF | CAE | HAE | 0.1° | 0.0° |
| CAF | CAG | HAG | HAGA | 120.0° | 120.0° |
| CAF | CAG | HAG | HAGB | 120.0° | 119.9° |
| CAF | CAG | HAGA | HAGB | 120.0° | 120.1° |
| CAG | CAF | CAH | HAH | 0.1° | 0.0° |
| CAF | CAH | CAI | HAH | 180.0° | 179.7° |
| CAH | CAF | CAE | HAE | 179.9° | 180.0° |
| CAH | CAF | CAG | HAG | 90.0° | 90.0° |
| CAH | CAF | CAG | HAGA | 30.0° | 30.0° |
| CAH | CAF | CAG | HAGB | 150.0° | 150.1° |
| CAF | CAH | CAI | HAI | 180.0° | 179.7° |
| OAO | CAN | CAP | HAP | 0.0° | 180.0° |
| OAO | CAN | CAP | HAPA | 120.0° | 59.9° |
| OAO | CAN | CAP | HAPB | 120.0° | 60.1° |
| CAN | CAP | HAP | HAPA | 120.0° | 120.0° |
| CAN | CAP | HAP | HAPB | 120.0° | 120.0° |
| CAN | CAP | HAPA | HAPB | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 57.3° | 57.5° |
| H2 | C2 | C3 | H3 | 52.0° | 56.9° |
| H3 | C3 | C4 | H4 | 45.7° | 57.0° |
| H4 | C4 | O4 | HO4 | 60.8° | 59.9° |
| H4 | C4 | C5 | H5 | 50.6° | 57.5° |
| H5 | C5 | C6 | H61 | 52.7° | 65.1° |
| H5 | C5 | C6 | H62 | 172.7° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 59.9° |
| HAD | CAD | CAE | HAE | 0.1° | 0.1° |
| HAG | CAG | HAGA | HAGB | 120.0° | 119.9° |
| HAH | CAH | CAI | HAI | 0.0° | 0.1° |
| HAP | CAP | HAPA | HAPB | 120.0° | 120.0° |
| HAS | CAS | HASA | HASB | 120.0° | 120.0° |
