M5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.36Å | 1.40Å | Aromatic |
| C02 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.42Å | |
| C04 | N06 | doub | 1.32Å | 1.36Å | Aromatic |
| N06 | C07 | sing | 1.34Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.41Å | 1.44Å | Aromatic |
| C07 | C12 | doub | 1.42Å | 1.37Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.1° | 120.9° |
| C01 | C02 | C12 | 120.8° | 120.8° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C03 | C02 | C12 | 119.1° | 118.3° |
| C02 | C03 | C04 | 119.7° | 119.9° |
| C02 | C03 | H03 | 120.2° | 120.1° |
| C02 | C12 | C07 | 118.9° | 119.1° |
| C02 | C12 | C11 | 122.0° | 121.3° |
| C03 | C04 | N05 | 120.1° | 119.2° |
| C03 | C04 | N06 | 120.4° | 121.6° |
| C04 | C03 | H03 | 120.2° | 120.1° |
| N05 | C04 | N06 | 119.3° | 119.2° |
| C04 | N05 | H051 | 109.5° | 120.0° |
| C04 | N05 | H052 | 109.5° | 120.0° |
| C04 | N06 | C07 | 119.9° | 121.2° |
| N06 | C07 | C08 | 117.9° | 121.0° |
| N06 | C07 | C12 | 121.8° | 119.9° |
| C08 | C07 | C12 | 120.3° | 119.1° |
| C07 | C08 | C09 | 120.9° | 119.7° |
| C07 | C08 | H08 | 119.5° | 120.1° |
| C07 | C12 | C11 | 119.1° | 119.6° |
| C08 | C09 | C10 | 118.0° | 121.0° |
| C09 | C08 | H08 | 119.6° | 120.2° |
| C08 | C09 | H09 | 121.0° | 119.5° |
| C09 | C10 | C11 | 121.7° | 120.8° |
| C10 | C09 | H09 | 121.0° | 119.5° |
| C09 | C10 | H10 | 119.2° | 119.6° |
| C10 | C11 | C12 | 120.0° | 119.7° |
| C11 | C10 | H10 | 119.1° | 119.6° |
| C10 | C11 | H11 | 120.0° | 120.2° |
| C12 | C11 | H11 | 120.0° | 120.2° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H051 | N05 | H052 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C12 | 179.7° | 179.7° |
| C01 | C02 | C03 | C04 | 178.8° | 180.0° |
| C01 | C02 | C12 | C07 | 179.7° | 180.0° |
| C01 | C02 | C12 | C11 | 0.3° | 0.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 1.2° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 178.9° | 180.0° |
| C02 | C03 | C04 | N06 | 3.5° | 0.0° |
| C03 | C02 | C12 | C07 | 0.6° | 0.3° |
| C03 | C02 | C12 | C11 | 179.4° | 179.8° |
| C03 | C02 | C01 | H011 | 90.2° | 90.0° |
| C03 | C02 | C01 | H012 | 149.9° | 150.0° |
| C03 | C02 | C01 | H013 | 29.8° | 30.0° |
| C12 | C02 | C03 | C04 | 0.9° | 0.3° |
| C02 | C12 | C07 | N06 | 0.4° | 0.0° |
| C02 | C12 | C07 | C08 | 177.1° | 179.7° |
| C02 | C12 | C07 | C11 | 180.0° | 180.0° |
| C02 | C12 | C11 | C10 | 178.8° | 180.0° |
| C12 | C02 | C01 | H011 | 90.1° | 90.3° |
| C12 | C02 | C01 | H012 | 29.9° | 29.7° |
| C12 | C02 | C01 | H013 | 149.9° | 149.7° |
| C12 | C02 | C03 | H03 | 179.1° | 179.7° |
| C02 | C12 | C11 | H11 | 1.2° | 0.1° |
| C03 | C04 | N05 | N06 | 175.5° | 180.0° |
| C03 | C04 | N06 | C07 | 4.5° | 0.2° |
| C03 | C04 | N05 | H051 | 175.5° | 0.0° |
| C03 | C04 | N05 | H052 | 55.5° | 180.0° |
| N05 | C04 | N06 | C07 | 180.0° | 179.8° |
| N05 | C04 | C03 | H03 | 1.1° | 0.0° |
| C04 | N05 | H051 | H052 | 120.0° | 180.0° |
| C04 | N06 | C07 | C08 | 179.7° | 180.0° |
| C04 | N06 | C07 | C12 | 3.0° | 0.2° |
| N06 | C04 | C03 | H03 | 176.5° | 180.0° |
| N06 | C04 | N05 | H051 | 0.0° | 180.0° |
| N06 | C04 | N05 | H052 | 120.0° | 0.0° |
| N06 | C07 | C08 | C12 | 176.8° | 179.8° |
| N06 | C07 | C08 | C09 | 179.9° | 180.0° |
| N06 | C07 | C12 | C11 | 179.6° | 180.0° |
| N06 | C07 | C08 | H08 | 0.1° | 0.1° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 1.5° | 0.0° |
| C08 | C07 | C12 | C11 | 2.9° | 0.2° |
| C07 | C08 | C09 | H09 | 178.5° | 179.9° |
| C12 | C07 | C08 | C09 | 3.1° | 0.2° |
| C07 | C12 | C11 | C10 | 1.2° | 0.1° |
| C12 | C07 | C08 | H08 | 176.9° | 179.7° |
| C07 | C12 | C11 | H11 | 178.8° | 179.9° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.3° | 0.3° |
| C08 | C09 | C10 | H10 | 179.7° | 179.9° |
| C09 | C10 | C11 | H10 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C09 | C08 | H08 | 178.5° | 180.0° |
| C09 | C10 | C11 | H11 | 179.5° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C09 | H09 | 179.7° | 179.6° |
| C12 | C11 | C10 | H10 | 179.5° | 179.9° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H08 | C08 | C09 | H09 | 1.5° | 0.0° |
| H09 | C09 | C10 | H10 | 0.3° | 0.1° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
