BKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| O03 | C02 | doub | 1.21Å | 1.20Å | |
| C02 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | sing | 1.53Å | 1.33Å | |
| C05 | C06 | sing | 1.51Å | 1.48Å | |
| C07 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.30Å | Aromatic |
| C06 | C12 | sing | 1.38Å | 1.33Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.32Å | Aromatic |
| C09 | C11 | sing | 1.39Å | 1.33Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 120.8° | 120.0° |
| C01 | C02 | C04 | 116.0° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| O03 | C02 | C04 | 123.1° | 120.0° |
| C02 | C04 | C05 | 127.4° | 109.5° |
| C02 | C04 | H3 | 104.8° | 109.5° |
| C02 | C04 | H4 | 104.8° | 109.5° |
| C04 | C05 | C06 | 111.3° | 109.5° |
| C05 | C04 | H3 | 104.8° | 109.5° |
| C05 | C04 | H4 | 104.9° | 109.4° |
| C04 | C05 | H5 | 109.0° | 109.5° |
| C04 | C05 | H6 | 109.0° | 109.5° |
| C05 | C06 | C07 | 119.8° | 120.0° |
| C05 | C06 | C12 | 117.1° | 119.9° |
| C06 | C05 | H5 | 109.0° | 109.5° |
| C06 | C05 | H6 | 109.0° | 109.4° |
| C06 | C07 | C08 | 118.1° | 120.1° |
| C07 | C06 | C12 | 123.1° | 120.1° |
| C06 | C07 | H7 | 121.0° | 119.9° |
| C07 | C08 | C09 | 117.9° | 119.9° |
| C08 | C07 | H7 | 121.0° | 120.0° |
| C07 | C08 | H8 | 121.1° | 120.0° |
| C06 | C12 | C11 | 119.7° | 120.0° |
| C06 | C12 | H10 | 120.1° | 120.0° |
| C08 | C09 | C11 | 124.1° | 119.9° |
| C08 | C09 | O10 | 122.5° | 120.0° |
| C09 | C08 | H8 | 121.0° | 120.0° |
| C12 | C11 | C09 | 117.1° | 120.0° |
| C12 | C11 | H9 | 121.4° | 120.0° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C11 | C09 | O10 | 113.4° | 120.1° |
| C09 | C11 | H9 | 121.5° | 120.0° |
| C09 | O10 | H11 | 109.5° | 114.1° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H12 | 109.4° | 109.4° |
| H2 | C01 | H12 | 109.5° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 176.1° | 180.0° |
| C01 | C02 | C04 | C05 | 26.4° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H12 | 120.0° | 120.0° |
| C02 | C01 | H2 | H12 | 120.0° | 120.0° |
| C01 | C02 | C04 | H3 | 148.8° | 60.0° |
| C01 | C02 | C04 | H4 | 95.9° | 60.0° |
| O03 | C02 | C04 | C05 | 157.3° | 0.0° |
| O03 | C02 | C01 | H1 | 0.0° | 180.0° |
| O03 | C02 | C01 | H2 | 120.0° | 60.0° |
| O03 | C02 | C04 | H3 | 35.0° | 120.0° |
| O03 | C02 | C04 | H4 | 80.3° | 120.0° |
| O03 | C02 | C01 | H12 | 120.0° | 60.0° |
| C02 | C04 | C05 | H3 | 122.4° | 120.0° |
| C02 | C04 | C05 | H4 | 122.4° | 120.0° |
| C02 | C04 | C05 | C06 | 177.6° | 180.0° |
| C04 | C02 | C01 | H1 | 176.3° | 0.0° |
| C04 | C02 | C01 | H2 | 63.7° | 120.0° |
| C02 | C04 | H3 | H4 | 112.0° | 120.0° |
| C02 | C04 | C05 | H5 | 57.3° | 60.0° |
| C02 | C04 | C05 | H6 | 62.1° | 60.0° |
| C04 | C02 | C01 | H12 | 56.3° | 120.0° |
| C04 | C05 | C06 | H5 | 120.3° | 120.0° |
| C04 | C05 | C06 | H6 | 120.3° | 120.0° |
| C04 | C05 | C06 | C07 | 97.4° | 89.7° |
| C04 | C05 | C06 | C12 | 80.6° | 90.0° |
| C05 | C04 | H3 | H4 | 112.0° | 119.9° |
| C04 | C05 | H5 | H6 | 119.1° | 120.0° |
| C05 | C06 | C07 | C12 | 177.9° | 179.7° |
| C05 | C06 | C07 | C08 | 178.0° | 180.0° |
| C05 | C06 | C12 | C11 | 179.2° | 179.7° |
| C06 | C05 | C04 | H3 | 60.0° | 60.0° |
| C06 | C05 | C04 | H4 | 55.3° | 60.0° |
| C06 | C05 | H5 | H6 | 119.2° | 119.9° |
| C05 | C06 | C07 | H7 | 2.0° | 0.1° |
| C05 | C06 | C12 | H10 | 0.8° | 0.1° |
| C06 | C07 | C08 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.0° | 0.0° |
| C07 | C06 | C12 | C11 | 1.2° | 0.6° |
| C07 | C06 | C05 | H5 | 22.9° | 150.3° |
| C07 | C06 | C05 | H6 | 142.3° | 30.3° |
| C06 | C07 | C08 | H8 | 179.0° | 180.0° |
| C07 | C06 | C12 | H10 | 178.8° | 179.8° |
| C08 | C07 | C06 | C12 | 0.1° | 0.3° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 1.0° | 0.0° |
| C07 | C08 | C09 | O10 | 179.0° | 180.0° |
| C06 | C12 | C11 | H10 | 180.0° | 179.6° |
| C06 | C12 | C11 | C09 | 1.2° | 0.6° |
| C12 | C06 | C05 | H5 | 159.1° | 30.1° |
| C12 | C06 | C05 | H6 | 39.6° | 150.0° |
| C12 | C06 | C07 | H7 | 179.9° | 179.7° |
| C06 | C12 | C11 | H9 | 178.8° | 179.7° |
| C08 | C09 | C11 | C12 | 0.1° | 0.3° |
| C08 | C09 | C11 | O10 | 178.2° | 179.9° |
| C09 | C08 | C07 | H7 | 179.0° | 180.0° |
| C08 | C09 | C11 | H9 | 179.9° | 180.0° |
| C08 | C09 | O10 | H11 | 180.0° | 90.0° |
| C12 | C11 | C09 | H9 | 180.0° | 179.7° |
| C12 | C11 | C09 | O10 | 178.1° | 179.7° |
| C11 | C09 | C08 | H8 | 179.0° | 180.0° |
| C09 | C11 | C12 | H10 | 178.8° | 179.8° |
| C11 | C09 | O10 | H11 | 1.8° | 90.0° |
| O10 | C09 | C08 | H8 | 1.0° | 0.0° |
| O10 | C09 | C11 | H9 | 2.0° | 0.0° |
| H1 | C01 | H2 | H12 | 120.0° | 119.9° |
| H3 | C04 | C05 | H5 | 179.7° | 180.0° |
| H3 | C04 | C05 | H6 | 60.2° | 60.0° |
| H4 | C04 | C05 | H5 | 65.0° | 60.0° |
| H4 | C04 | C05 | H6 | 175.5° | 180.0° |
| H7 | C07 | C08 | H8 | 1.0° | 0.1° |
| H9 | C11 | C12 | H10 | 1.2° | 0.1° |
