O1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C11 | sing | 1.74Å | 1.73Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.36Å | Aromatic |
| N01 | C02 | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N05 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | N09 | sing | 1.39Å | 1.40Å | |
| C10 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C03 | N09 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| N09 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
| N05 | C04 | sing | 1.33Å | 1.34Å | Aromatic |
| C04 | C07 | sing | 1.46Å | 1.43Å | Aromatic |
| C08 | C07 | doub | 1.34Å | 1.38Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | CL1 | sing | 1.74Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C11 | C12 | 119.4° | 120.8° |
| CL17 | C11 | C10 | 124.6° | 120.8° |
| C11 | C12 | N13 | 122.6° | 119.2° |
| C12 | C11 | C10 | 116.0° | 118.4° |
| C11 | C12 | H5 | 118.7° | 120.4° |
| C12 | N13 | C14 | 116.2° | 121.0° |
| N13 | C12 | H5 | 118.7° | 120.4° |
| C02 | N01 | C06 | 116.9° | 121.5° |
| N01 | C02 | C03 | 119.0° | 118.7° |
| N01 | C02 | H1 | 120.5° | 120.6° |
| N01 | C06 | N05 | 128.2° | 122.3° |
| N01 | C06 | H2 | 115.9° | 118.9° |
| C11 | C10 | N09 | 127.4° | 120.5° |
| C11 | C10 | N15 | 122.2° | 118.9° |
| C02 | C03 | N09 | 132.4° | 134.6° |
| C02 | C03 | C04 | 120.1° | 118.2° |
| C03 | C02 | H1 | 120.5° | 120.6° |
| N13 | C14 | N15 | 125.4° | 121.8° |
| N13 | C14 | CL1 | 120.0° | 119.1° |
| C06 | N05 | C04 | 114.9° | 120.3° |
| N05 | C06 | H2 | 115.9° | 118.9° |
| N09 | C10 | N15 | 110.3° | 120.5° |
| C10 | N09 | C03 | 124.0° | 125.2° |
| C10 | N09 | C08 | 127.5° | 125.1° |
| C10 | N15 | C14 | 117.5° | 120.7° |
| N09 | C03 | C04 | 107.5° | 107.2° |
| C03 | N09 | C08 | 108.4° | 109.7° |
| C03 | C04 | N05 | 120.9° | 119.1° |
| C03 | C04 | C07 | 107.8° | 106.0° |
| N15 | C14 | CL1 | 114.5° | 119.1° |
| N09 | C08 | C07 | 110.6° | 110.0° |
| N09 | C08 | H4 | 124.7° | 125.0° |
| N05 | C04 | C07 | 131.3° | 135.0° |
| C04 | C07 | C08 | 105.7° | 107.2° |
| C04 | C07 | H3 | 127.2° | 126.4° |
| C08 | C07 | H3 | 127.2° | 126.4° |
| C07 | C08 | H4 | 124.7° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C11 | C12 | C10 | 179.3° | 180.0° |
| CL17 | C11 | C12 | N13 | 179.7° | 180.0° |
| CL17 | C11 | C10 | N09 | 1.9° | 0.1° |
| CL17 | C11 | C10 | N15 | 179.8° | 179.7° |
| CL17 | C11 | C12 | H5 | 0.3° | 0.0° |
| C11 | C12 | N13 | H5 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 1.3° | 0.1° |
| C12 | C11 | C10 | N09 | 178.9° | 179.9° |
| C12 | C11 | C10 | N15 | 0.9° | 0.3° |
| N13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | N13 | C14 | N15 | 2.7° | 0.2° |
| C12 | N13 | C14 | CL1 | 174.1° | 179.7° |
| N01 | C02 | C03 | H1 | 180.0° | 179.7° |
| C02 | N01 | C06 | N05 | 0.2° | 0.6° |
| N01 | C02 | C03 | N09 | 179.0° | 179.6° |
| N01 | C02 | C03 | C04 | 0.1° | 0.2° |
| C02 | N01 | C06 | H2 | 179.8° | 179.7° |
| C06 | N01 | C02 | C03 | 0.1° | 0.0° |
| N01 | C06 | N05 | H2 | 180.0° | 179.1° |
| N01 | C06 | N05 | C04 | 0.2° | 0.9° |
| C06 | N01 | C02 | H1 | 179.9° | 179.7° |
| C11 | C10 | N09 | N15 | 178.2° | 179.7° |
| C11 | C10 | N09 | C03 | 58.9° | 131.2° |
| C11 | C10 | N15 | C14 | 0.3° | 0.5° |
| C11 | C10 | N09 | C08 | 124.9° | 48.9° |
| C10 | C11 | C12 | H5 | 179.6° | 180.0° |
| C02 | C03 | N09 | C10 | 2.9° | 0.2° |
| C02 | C03 | N09 | C04 | 179.0° | 179.9° |
| C02 | C03 | N09 | C08 | 179.7° | 179.9° |
| C02 | C03 | C04 | N05 | 0.1° | 0.0° |
| C02 | C03 | C04 | C07 | 180.0° | 180.0° |
| N13 | C14 | N15 | C10 | 2.3° | 0.5° |
| N13 | C14 | N15 | CL1 | 177.0° | 179.5° |
| C14 | N13 | C12 | H5 | 178.7° | 180.0° |
| C06 | N05 | C04 | C03 | 0.1° | 0.6° |
| C06 | N05 | C04 | C07 | 179.9° | 179.4° |
| C10 | N09 | C03 | C08 | 176.8° | 179.9° |
| C10 | N09 | C03 | C04 | 178.0° | 180.0° |
| N09 | C10 | N15 | C14 | 178.0° | 179.8° |
| C10 | N09 | C08 | C07 | 177.9° | 179.9° |
| C10 | N09 | C08 | H4 | 2.1° | 0.1° |
| N15 | C10 | N09 | C03 | 119.3° | 48.5° |
| N15 | C10 | N09 | C08 | 56.9° | 131.4° |
| C10 | N15 | C14 | CL1 | 174.7° | 180.0° |
| N09 | C03 | C04 | N05 | 179.2° | 179.9° |
| N09 | C03 | C04 | C07 | 0.8° | 0.1° |
| C03 | N09 | C08 | C07 | 1.3° | 0.0° |
| N09 | C03 | C02 | H1 | 1.0° | 0.1° |
| C03 | N09 | C08 | H4 | 178.7° | 180.0° |
| C04 | C03 | N09 | C08 | 1.3° | 0.1° |
| C03 | C04 | N05 | C07 | 180.0° | 180.0° |
| C03 | C04 | C07 | C08 | 0.0° | 0.0° |
| C04 | C03 | C02 | H1 | 179.9° | 180.0° |
| C03 | C04 | C07 | H3 | 180.0° | 180.0° |
| N09 | C08 | C07 | C04 | 0.8° | 0.0° |
| N09 | C08 | C07 | H4 | 180.0° | 180.0° |
| N09 | C08 | C07 | H3 | 179.2° | 180.0° |
| N05 | C04 | C07 | C08 | 180.0° | 180.0° |
| C04 | N05 | C06 | H2 | 179.8° | 180.0° |
| N05 | C04 | C07 | H3 | 0.0° | 0.0° |
| C04 | C07 | C08 | H3 | 180.0° | 180.0° |
| C04 | C07 | C08 | H4 | 179.2° | 180.0° |
| H3 | C07 | C08 | H4 | 0.8° | 0.0° |
