KLB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| N16 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.34Å | 1.32Å | Aromatic |
| N08 | C06 | doub | 1.31Å | 1.49Å | |
| S01 | C02 | sing | 1.76Å | 1.72Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.68Å | Aromatic |
| C15 | C19 | doub | 1.37Å | 1.44Å | Aromatic |
| C15 | C02 | sing | 1.47Å | 1.41Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.55Å | |
| C06 | N07 | sing | 1.38Å | 1.29Å | |
| C05 | C04 | doub | 1.36Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C09 | sing | 1.48Å | 1.46Å | |
| C09 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| N07 | H9 | sing | 0.97Å | 1.00Å | |
| N07 | H10 | sing | 0.97Å | 1.00Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C17 | N18 | 108.7° | 109.1° |
| C17 | N16 | C15 | 109.4° | 107.0° |
| N16 | C17 | H6 | 125.7° | 125.5° |
| C17 | N16 | H12 | 125.3° | 126.5° |
| C17 | N18 | C19 | 109.2° | 109.6° |
| N18 | C17 | H6 | 125.7° | 125.4° |
| N16 | C15 | C19 | 105.1° | 106.4° |
| N16 | C15 | C02 | 122.8° | 126.8° |
| C15 | N16 | H12 | 125.3° | 126.5° |
| N18 | C19 | C15 | 107.5° | 107.8° |
| N18 | C19 | H7 | 126.3° | 126.1° |
| N08 | C06 | C05 | 115.1° | 120.0° |
| N08 | C06 | N07 | 119.4° | 120.0° |
| C06 | N08 | H11 | 112.0° | 120.0° |
| C02 | S01 | C05 | 99.2° | 91.4° |
| S01 | C02 | C15 | 119.0° | 125.1° |
| S01 | C02 | C03 | 103.4° | 109.6° |
| S01 | C05 | C06 | 117.0° | 125.0° |
| S01 | C05 | C04 | 107.4° | 110.0° |
| C19 | C15 | C02 | 132.0° | 126.8° |
| C15 | C19 | H7 | 126.2° | 126.1° |
| C15 | C02 | C03 | 137.5° | 125.2° |
| C02 | C03 | C04 | 116.6° | 114.2° |
| C02 | C03 | C09 | 121.2° | 122.9° |
| C05 | C06 | N07 | 125.3° | 119.9° |
| C06 | C05 | C04 | 135.6° | 125.0° |
| C06 | N07 | H9 | 120.0° | 120.1° |
| C06 | N07 | H10 | 120.0° | 119.9° |
| C05 | C04 | C03 | 113.2° | 114.8° |
| C05 | C04 | H8 | 123.4° | 122.6° |
| C04 | C03 | C09 | 122.1° | 122.9° |
| C03 | C04 | H8 | 123.4° | 122.6° |
| C03 | C09 | C14 | 115.4° | 120.1° |
| C03 | C09 | C10 | 124.5° | 120.1° |
| C14 | C09 | C10 | 119.5° | 119.7° |
| C09 | C14 | C13 | 120.8° | 119.9° |
| C09 | C14 | H3 | 119.6° | 120.0° |
| C09 | C10 | C11 | 119.9° | 119.9° |
| C09 | C10 | H5 | 120.0° | 120.0° |
| C14 | C13 | C12 | 118.7° | 120.1° |
| C14 | C13 | H2 | 120.7° | 119.9° |
| C13 | C14 | H3 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| C11 | C10 | H5 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.7° | 120.3° |
| C13 | C12 | H1 | 119.7° | 119.8° |
| C12 | C13 | H2 | 120.7° | 120.0° |
| C11 | C12 | H1 | 119.6° | 119.9° |
| C12 | C11 | H4 | 119.9° | 119.9° |
| H9 | N07 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | N18 | H6 | 180.0° | 179.8° |
| C17 | N16 | C15 | H12 | 180.0° | 179.7° |
| N16 | C17 | N18 | C19 | 1.5° | 0.4° |
| C17 | N16 | C15 | C19 | 1.1° | 0.1° |
| C17 | N16 | C15 | C02 | 178.7° | 179.8° |
| N18 | C17 | N16 | C15 | 1.6° | 0.3° |
| C17 | N18 | C19 | C15 | 0.8° | 0.3° |
| C17 | N18 | C19 | H7 | 179.2° | 179.6° |
| N18 | C17 | N16 | H12 | 178.4° | 180.0° |
| N16 | C15 | C19 | N18 | 0.2° | 0.1° |
| N16 | C15 | C02 | S01 | 43.5° | 34.8° |
| N16 | C15 | C19 | C02 | 177.2° | 179.9° |
| N16 | C15 | C02 | C03 | 136.3° | 145.3° |
| C15 | N16 | C17 | H6 | 178.4° | 179.9° |
| N16 | C15 | C19 | H7 | 179.8° | 179.7° |
| N18 | C19 | C15 | H7 | 180.0° | 179.9° |
| N18 | C19 | C15 | C02 | 177.4° | 180.0° |
| C19 | N18 | C17 | H6 | 178.5° | 179.8° |
| N08 | C06 | C05 | S01 | 4.9° | 180.0° |
| N08 | C06 | C05 | N07 | 174.6° | 180.0° |
| N08 | C06 | C05 | C04 | 176.0° | 0.0° |
| N08 | C06 | N07 | H9 | 174.3° | 180.0° |
| N08 | C06 | N07 | H10 | 5.6° | 0.0° |
| S01 | C02 | C15 | C19 | 133.4° | 145.0° |
| S01 | C02 | C15 | C03 | 179.8° | 179.9° |
| C02 | S01 | C05 | C06 | 179.0° | 180.0° |
| C02 | S01 | C05 | C04 | 1.7° | 0.0° |
| S01 | C02 | C03 | C04 | 0.2° | 0.0° |
| S01 | C02 | C03 | C09 | 175.5° | 180.0° |
| C05 | S01 | C02 | C15 | 179.0° | 180.0° |
| C05 | S01 | C02 | C03 | 0.8° | 0.0° |
| S01 | C05 | C06 | C04 | 179.1° | 180.0° |
| S01 | C05 | C06 | N07 | 179.5° | 0.0° |
| S01 | C05 | C04 | C03 | 2.0° | 0.0° |
| S01 | C05 | C04 | H8 | 178.0° | 180.0° |
| C19 | C15 | C02 | C03 | 46.9° | 34.9° |
| C19 | C15 | N16 | H12 | 178.9° | 179.8° |
| C15 | C02 | C03 | C04 | 180.0° | 180.0° |
| C15 | C02 | C03 | C09 | 4.3° | 0.1° |
| C02 | C15 | C19 | H7 | 2.6° | 0.1° |
| C02 | C15 | N16 | H12 | 1.4° | 0.1° |
| C02 | C03 | C04 | C05 | 1.5° | 0.0° |
| C02 | C03 | C04 | C09 | 175.7° | 179.9° |
| C02 | C03 | C09 | C14 | 128.5° | 130.0° |
| C02 | C03 | C09 | C10 | 43.2° | 49.7° |
| C02 | C03 | C04 | H8 | 178.5° | 180.0° |
| C06 | C05 | C04 | C03 | 178.9° | 180.0° |
| C06 | C05 | C04 | H8 | 1.1° | 0.0° |
| C05 | C06 | N07 | H9 | 0.0° | 0.0° |
| C05 | C06 | N07 | H10 | 180.0° | 179.9° |
| C05 | C06 | N08 | H11 | 174.9° | 180.0° |
| N07 | C06 | C05 | C04 | 1.4° | 180.0° |
| C06 | N07 | H9 | H10 | 179.9° | 180.0° |
| N07 | C06 | N08 | H11 | 0.0° | 0.0° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C09 | 174.1° | 180.0° |
| C04 | C03 | C09 | C14 | 47.0° | 50.0° |
| C04 | C03 | C09 | C10 | 141.3° | 130.2° |
| C03 | C09 | C14 | C10 | 172.1° | 179.7° |
| C03 | C09 | C14 | C13 | 176.4° | 180.0° |
| C03 | C09 | C10 | C11 | 176.3° | 180.0° |
| C03 | C09 | C14 | H3 | 3.7° | 0.0° |
| C03 | C09 | C10 | H5 | 3.7° | 0.0° |
| C09 | C03 | C04 | H8 | 5.9° | 0.1° |
| C09 | C14 | C13 | H3 | 180.0° | 180.0° |
| C14 | C09 | C10 | C11 | 5.0° | 0.3° |
| C09 | C14 | C13 | C12 | 1.5° | 0.0° |
| C09 | C14 | C13 | H2 | 178.5° | 180.0° |
| C14 | C09 | C10 | H5 | 175.0° | 179.7° |
| C10 | C09 | C14 | C13 | 4.3° | 0.3° |
| C09 | C10 | C11 | H5 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 3.0° | 0.0° |
| C10 | C09 | C14 | H3 | 175.8° | 179.8° |
| C09 | C10 | C11 | H4 | 177.0° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.6° | 0.3° |
| C14 | C13 | C12 | H1 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | H1 | 179.8° | 180.0° |
| C13 | C12 | C11 | H1 | 180.0° | 179.6° |
| C12 | C13 | C14 | H3 | 178.6° | 179.9° |
| C13 | C12 | C11 | H4 | 179.8° | 179.7° |
| C11 | C12 | C13 | H2 | 179.4° | 179.7° |
| C12 | C11 | C10 | H5 | 177.0° | 179.9° |
| H1 | C12 | C13 | H2 | 0.6° | 0.1° |
| H1 | C12 | C11 | H4 | 0.2° | 0.1° |
| H2 | C13 | C14 | H3 | 1.4° | 0.0° |
| H4 | C11 | C10 | H5 | 3.0° | 0.0° |
| H6 | C17 | N16 | H12 | 1.6° | 0.2° |
