ZMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C02 | sing | 1.51Å | 1.52Å | |
| C11 | C06 | doub | 1.39Å | 1.32Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | O03 | sing | 1.43Å | 1.44Å | |
| C06 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
| C06 | B04 | sing | 1.57Å | 1.58Å | |
| O03 | B04 | sing | 1.42Å | 1.39Å | |
| B04 | O05 | sing | 1.42Å | 1.37Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| O05 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C11 | 111.2° | 109.5° |
| O01 | C02 | O03 | 110.9° | 109.5° |
| O01 | C02 | H2 | 110.1° | 109.5° |
| C02 | O01 | H6 | 109.5° | 114.0° |
| C09 | C10 | C11 | 119.8° | 120.1° |
| C10 | C09 | C08 | 119.7° | 120.4° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H5 | 120.1° | 119.8° |
| C10 | C11 | C02 | 130.8° | 132.4° |
| C10 | C11 | C06 | 120.7° | 119.7° |
| C11 | C10 | H1 | 120.1° | 119.9° |
| C09 | C08 | C07 | 120.9° | 120.1° |
| C09 | C08 | H4 | 119.6° | 120.0° |
| C08 | C09 | H5 | 120.1° | 119.9° |
| C02 | C11 | C06 | 108.5° | 107.9° |
| C11 | C02 | O03 | 106.6° | 109.4° |
| C11 | C02 | H2 | 108.4° | 109.5° |
| C11 | C06 | C07 | 119.2° | 120.1° |
| C11 | C06 | B04 | 109.3° | 106.9° |
| C08 | C07 | C06 | 119.6° | 119.7° |
| C08 | C07 | H3 | 120.2° | 120.2° |
| C07 | C08 | H4 | 119.5° | 119.9° |
| C02 | O03 | B04 | 110.6° | 108.8° |
| O03 | C02 | H2 | 109.6° | 109.5° |
| C07 | C06 | B04 | 131.5° | 133.0° |
| C06 | C07 | H3 | 120.2° | 120.2° |
| C06 | B04 | O03 | 105.0° | 107.1° |
| C06 | B04 | O05 | 112.9° | 126.4° |
| O03 | B04 | O05 | 111.3° | 126.5° |
| B04 | O05 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C11 | C10 | 58.4° | 60.0° |
| O01 | C02 | C11 | O03 | 120.9° | 120.0° |
| O01 | C02 | C11 | H2 | 121.2° | 120.0° |
| O01 | C02 | C11 | C06 | 122.4° | 120.0° |
| O01 | C02 | O03 | H2 | 121.7° | 120.0° |
| O01 | C02 | O03 | B04 | 123.6° | 119.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.6° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C09 | C10 | C11 | C02 | 179.7° | 180.0° |
| C09 | C10 | C11 | C06 | 0.6° | 0.1° |
| C10 | C09 | C08 | C07 | 0.8° | 0.0° |
| C10 | C09 | C08 | H4 | 179.2° | 180.0° |
| C11 | C10 | C09 | C08 | 0.8° | 0.1° |
| C10 | C11 | C02 | C06 | 179.2° | 179.9° |
| C10 | C11 | C02 | O03 | 179.3° | 180.0° |
| C10 | C11 | C06 | C07 | 0.4° | 0.0° |
| C10 | C11 | C06 | B04 | 179.4° | 179.9° |
| C10 | C11 | C02 | H2 | 62.9° | 60.1° |
| C11 | C10 | C09 | H5 | 179.2° | 180.0° |
| C09 | C08 | C07 | H4 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.6° | 0.1° |
| C08 | C09 | C10 | H1 | 179.2° | 179.7° |
| C09 | C08 | C07 | H3 | 179.4° | 179.9° |
| C11 | C02 | O03 | H2 | 117.1° | 120.0° |
| C02 | C11 | C06 | C07 | 179.7° | 180.0° |
| C02 | C11 | C06 | B04 | 0.1° | 0.0° |
| C11 | C02 | O03 | B04 | 2.5° | 0.1° |
| C02 | C11 | C10 | H1 | 0.3° | 0.4° |
| C11 | C02 | O01 | H6 | 180.0° | 178.7° |
| C11 | C06 | C07 | C08 | 0.4° | 0.1° |
| C06 | C11 | C02 | O03 | 1.5° | 0.0° |
| C11 | C06 | C07 | B04 | 179.7° | 179.9° |
| C11 | C06 | B04 | O03 | 1.4° | 0.1° |
| C11 | C06 | B04 | O05 | 122.8° | 179.9° |
| C06 | C11 | C10 | H1 | 179.4° | 179.7° |
| C06 | C11 | C02 | H2 | 116.4° | 120.0° |
| C11 | C06 | C07 | H3 | 179.6° | 180.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | B04 | 179.3° | 180.0° |
| C07 | C08 | C09 | H5 | 179.2° | 179.9° |
| C02 | O03 | B04 | C06 | 2.4° | 0.1° |
| C02 | O03 | B04 | O05 | 124.8° | 179.9° |
| O03 | C02 | O01 | H6 | 61.6° | 61.4° |
| C07 | C06 | B04 | O03 | 178.9° | 180.0° |
| C07 | C06 | B04 | O05 | 57.5° | 0.0° |
| C06 | C07 | C08 | H4 | 179.4° | 180.0° |
| C06 | B04 | O03 | O05 | 122.4° | 180.0° |
| B04 | C06 | C07 | H3 | 0.7° | 0.0° |
| C06 | B04 | O05 | H7 | 117.8° | 180.0° |
| B04 | O03 | C02 | H2 | 114.6° | 120.1° |
| O03 | B04 | O05 | H7 | 0.0° | 0.0° |
| H1 | C10 | C09 | H5 | 0.8° | 0.4° |
| H2 | C02 | O01 | H6 | 59.8° | 58.6° |
| H3 | C07 | C08 | H4 | 0.6° | 0.0° |
| H4 | C08 | C09 | H5 | 0.8° | 0.0° |
