KLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| S01 | C02 | sing | 1.76Å | 1.77Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.75Å | Aromatic |
| N08 | C06 | doub | 1.31Å | 1.42Å | |
| C09 | C02 | sing | 1.48Å | 1.42Å | |
| C09 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.56Å | |
| C06 | N07 | sing | 1.38Å | 1.28Å | |
| C05 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| N07 | H5 | sing | 0.97Å | 1.00Å | |
| N07 | H6 | sing | 0.97Å | 1.00Å | |
| N08 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 118.5° | 120.2° |
| C11 | C10 | C09 | 121.5° | 119.8° |
| C11 | C10 | H1 | 119.2° | 120.0° |
| C10 | C11 | H8 | 120.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C12 | C11 | H8 | 120.7° | 119.9° |
| C11 | C12 | H9 | 119.8° | 119.9° |
| C10 | C09 | C02 | 119.9° | 120.1° |
| C10 | C09 | C14 | 118.9° | 119.7° |
| C09 | C10 | H1 | 119.2° | 120.1° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C12 | C13 | H2 | 119.3° | 120.0° |
| C13 | C12 | H9 | 119.8° | 119.8° |
| C02 | S01 | C05 | 96.7° | 91.2° |
| S01 | C02 | C09 | 125.1° | 125.2° |
| S01 | C02 | C03 | 105.3° | 109.7° |
| S01 | C05 | C06 | 124.9° | 125.1° |
| S01 | C05 | C04 | 106.0° | 109.6° |
| N08 | C06 | C05 | 114.5° | 120.0° |
| N08 | C06 | N07 | 117.8° | 120.0° |
| C06 | N08 | H7 | 112.0° | 120.0° |
| C02 | C09 | C14 | 121.1° | 120.1° |
| C09 | C02 | C03 | 129.5° | 125.1° |
| C09 | C14 | C13 | 119.3° | 119.8° |
| C09 | C14 | H10 | 120.4° | 120.1° |
| C14 | C13 | H2 | 119.3° | 119.9° |
| C13 | C14 | H10 | 120.3° | 120.1° |
| C02 | C03 | C04 | 116.1° | 114.7° |
| C02 | C03 | H3 | 121.9° | 122.7° |
| C05 | C06 | N07 | 127.7° | 120.0° |
| C06 | C05 | C04 | 129.1° | 125.2° |
| C06 | N07 | H5 | 120.0° | 120.0° |
| C06 | N07 | H6 | 120.0° | 120.0° |
| C05 | C04 | C03 | 115.9° | 114.8° |
| C05 | C04 | H4 | 122.1° | 122.6° |
| C04 | C03 | H3 | 121.9° | 122.6° |
| C03 | C04 | H4 | 122.1° | 122.6° |
| H5 | N07 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C09 | C02 | 178.7° | 179.7° |
| C11 | C10 | C09 | C14 | 1.3° | 0.3° |
| C10 | C11 | C12 | H9 | 179.4° | 180.0° |
| C12 | C11 | C10 | C09 | 1.1° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | C11 | C10 | H1 | 178.9° | 179.7° |
| C11 | C12 | C13 | H2 | 179.8° | 179.7° |
| C10 | C09 | C02 | S01 | 29.1° | 0.1° |
| C10 | C09 | C02 | C14 | 177.3° | 180.0° |
| C10 | C09 | C14 | C13 | 1.0° | 0.5° |
| C10 | C09 | C02 | C03 | 152.5° | 180.0° |
| C09 | C10 | C11 | H8 | 178.9° | 180.0° |
| C10 | C09 | C14 | H10 | 179.1° | 180.0° |
| C12 | C13 | C14 | C09 | 0.4° | 0.5° |
| C12 | C13 | C14 | H2 | 180.0° | 179.5° |
| C13 | C12 | C11 | H8 | 179.5° | 180.0° |
| C12 | C13 | C14 | H10 | 179.6° | 180.0° |
| S01 | C02 | C09 | C03 | 178.4° | 179.9° |
| S01 | C02 | C09 | C14 | 148.2° | 179.9° |
| C02 | S01 | C05 | C06 | 179.1° | 179.9° |
| C02 | S01 | C05 | C04 | 0.0° | 0.0° |
| S01 | C02 | C03 | C04 | 1.3° | 0.0° |
| S01 | C02 | C03 | H3 | 178.7° | 179.9° |
| S01 | C05 | C06 | N08 | 5.1° | 179.9° |
| C05 | S01 | C02 | C09 | 179.4° | 179.9° |
| C05 | S01 | C02 | C03 | 0.7° | 0.0° |
| S01 | C05 | C06 | C04 | 178.9° | 179.9° |
| S01 | C05 | C06 | N07 | 174.1° | 0.0° |
| S01 | C05 | C04 | C03 | 0.8° | 0.0° |
| S01 | C05 | C04 | H4 | 179.2° | 179.9° |
| N08 | C06 | C05 | N07 | 179.3° | 180.0° |
| N08 | C06 | C05 | C04 | 173.8° | 0.0° |
| N08 | C06 | N07 | H5 | 179.2° | 180.0° |
| N08 | C06 | N07 | H6 | 0.8° | 0.1° |
| C02 | C09 | C14 | C13 | 178.3° | 179.5° |
| C09 | C02 | C03 | C04 | 179.9° | 179.9° |
| C02 | C09 | C10 | H1 | 1.3° | 0.1° |
| C09 | C02 | C03 | H3 | 0.1° | 0.0° |
| C02 | C09 | C14 | H10 | 1.7° | 0.0° |
| C09 | C14 | C13 | H10 | 180.0° | 179.5° |
| C14 | C09 | C02 | C03 | 30.1° | 0.0° |
| C14 | C09 | C10 | H1 | 178.7° | 179.9° |
| C09 | C14 | C13 | H2 | 179.6° | 180.0° |
| C14 | C13 | C12 | H9 | 179.8° | 179.8° |
| C02 | C03 | C04 | C05 | 1.5° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | H4 | 178.5° | 179.9° |
| C06 | C05 | C04 | C03 | 178.3° | 179.9° |
| C06 | C05 | C04 | H4 | 1.8° | 0.0° |
| C05 | C06 | N07 | H5 | 0.0° | 0.0° |
| C05 | C06 | N07 | H6 | 180.0° | 180.0° |
| C05 | C06 | N08 | H7 | 179.3° | 180.0° |
| N07 | C06 | C05 | C04 | 7.0° | 180.0° |
| C06 | N07 | H5 | H6 | 180.0° | 179.9° |
| N07 | C06 | N08 | H7 | 0.0° | 0.1° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | H3 | 178.5° | 179.9° |
| H1 | C10 | C11 | H8 | 1.1° | 0.3° |
| H2 | C13 | C12 | H9 | 0.2° | 0.2° |
| H2 | C13 | C14 | H10 | 0.4° | 0.5° |
| H3 | C03 | C04 | H4 | 1.5° | 0.1° |
| H8 | C11 | C12 | H9 | 0.6° | 0.0° |
