JK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.41Å | |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.42Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C06 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N10 | 121.3° | 120.9° |
| C11 | C12 | C07 | 119.2° | 119.0° |
| C12 | C11 | H1 | 119.4° | 119.6° |
| C11 | C12 | H9 | 120.4° | 120.5° |
| C11 | N10 | C09 | 120.8° | 122.1° |
| N10 | C11 | H1 | 119.4° | 119.5° |
| C04 | C05 | C06 | 120.9° | 119.9° |
| C05 | C04 | C03 | 121.0° | 120.1° |
| C05 | C04 | H5 | 119.5° | 119.9° |
| C04 | C05 | H6 | 119.6° | 120.1° |
| C05 | C06 | C07 | 119.3° | 120.1° |
| C05 | C06 | C13 | 118.3° | 119.9° |
| C06 | C05 | H6 | 119.5° | 120.0° |
| C04 | C03 | O02 | 119.2° | 120.0° |
| C04 | C03 | C14 | 118.6° | 120.1° |
| C03 | C04 | H5 | 119.5° | 119.9° |
| C12 | C07 | C06 | 120.6° | 120.9° |
| C12 | C07 | C08 | 118.6° | 118.2° |
| C07 | C12 | H9 | 120.4° | 120.5° |
| N10 | C09 | C08 | 121.2° | 120.9° |
| N10 | C09 | H8 | 119.4° | 119.6° |
| C06 | C07 | C08 | 120.6° | 120.9° |
| C07 | C06 | C13 | 122.3° | 120.0° |
| C07 | C08 | C09 | 118.7° | 119.0° |
| C07 | C08 | H7 | 120.6° | 120.5° |
| C03 | O02 | C01 | 116.3° | 117.0° |
| O02 | C03 | C14 | 122.2° | 119.9° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C01 | H4 | 109.4° | 109.5° |
| C06 | C13 | C14 | 121.4° | 119.9° |
| C06 | C13 | H10 | 119.3° | 120.1° |
| C03 | C14 | C13 | 119.9° | 120.1° |
| C03 | C14 | H11 | 120.1° | 120.0° |
| C09 | C08 | H7 | 120.7° | 120.5° |
| C08 | C09 | H8 | 119.4° | 119.5° |
| C14 | C13 | H10 | 119.3° | 120.0° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N10 | H1 | 180.0° | 179.6° |
| C11 | C12 | C07 | H9 | 180.0° | 180.0° |
| C12 | C11 | N10 | C09 | 3.8° | 0.0° |
| C11 | C12 | C07 | C06 | 177.8° | 180.0° |
| C11 | C12 | C07 | C08 | 2.4° | 0.0° |
| N10 | C11 | C12 | C07 | 2.8° | 0.0° |
| C11 | N10 | C09 | C08 | 4.6° | 0.0° |
| C11 | N10 | C09 | H8 | 175.4° | 179.9° |
| N10 | C11 | C12 | H9 | 177.3° | 180.0° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 176.8° | 180.0° |
| C05 | C04 | C03 | O02 | 179.6° | 179.8° |
| C04 | C05 | C06 | C13 | 0.9° | 0.0° |
| C05 | C04 | C03 | C14 | 0.2° | 0.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C07 | C12 | 12.1° | 0.0° |
| C05 | C06 | C07 | C13 | 175.7° | 180.0° |
| C05 | C06 | C07 | C08 | 163.1° | 180.0° |
| C05 | C06 | C13 | C14 | 1.0° | 0.0° |
| C06 | C05 | C04 | H5 | 179.7° | 180.0° |
| C05 | C06 | C13 | H10 | 179.0° | 180.0° |
| C04 | C03 | O02 | C14 | 179.4° | 179.8° |
| C04 | C03 | O02 | C01 | 172.3° | 0.3° |
| C04 | C03 | C14 | C13 | 0.1° | 0.0° |
| C03 | C04 | C05 | H6 | 179.7° | 180.0° |
| C04 | C03 | C14 | H11 | 179.9° | 179.9° |
| C12 | C07 | C06 | C08 | 175.2° | 180.0° |
| C12 | C07 | C06 | C13 | 172.1° | 180.0° |
| C12 | C07 | C08 | C09 | 3.1° | 0.0° |
| C07 | C12 | C11 | H1 | 177.3° | 179.7° |
| C12 | C07 | C08 | H7 | 176.9° | 180.0° |
| N10 | C09 | C08 | C07 | 4.2° | 0.0° |
| N10 | C09 | C08 | H8 | 180.0° | 179.9° |
| C09 | N10 | C11 | H1 | 176.2° | 179.7° |
| N10 | C09 | C08 | H7 | 175.8° | 180.0° |
| C06 | C07 | C08 | C09 | 178.5° | 180.0° |
| C07 | C06 | C13 | C14 | 176.7° | 180.0° |
| C07 | C06 | C05 | H6 | 3.2° | 0.0° |
| C06 | C07 | C08 | H7 | 1.5° | 0.0° |
| C06 | C07 | C12 | H9 | 2.2° | 0.0° |
| C07 | C06 | C13 | H10 | 3.3° | 0.0° |
| C08 | C07 | C06 | C13 | 12.6° | 0.0° |
| C07 | C08 | C09 | H7 | 180.0° | 180.0° |
| C07 | C08 | C09 | H8 | 175.8° | 180.0° |
| C08 | C07 | C12 | H9 | 177.6° | 180.0° |
| O02 | C03 | C14 | C13 | 179.5° | 179.7° |
| C03 | O02 | C01 | H2 | 180.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| O02 | C03 | C04 | H5 | 0.4° | 0.2° |
| O02 | C03 | C14 | H11 | 0.5° | 0.2° |
| C01 | O02 | C03 | C14 | 7.0° | 180.0° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C06 | C13 | C14 | C03 | 0.5° | 0.0° |
| C06 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C06 | C05 | H6 | 179.1° | 180.0° |
| C06 | C13 | C14 | H11 | 179.5° | 179.9° |
| C03 | C14 | C13 | H11 | 180.0° | 179.9° |
| C14 | C03 | C04 | H5 | 179.8° | 180.0° |
| C03 | C14 | C13 | H10 | 179.5° | 180.0° |
| H1 | C11 | C12 | H9 | 2.7° | 0.4° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | C05 | H6 | 0.3° | 0.0° |
| H7 | C08 | C09 | H8 | 4.3° | 0.1° |
| H10 | C13 | C14 | H11 | 0.5° | 0.1° |
