LSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C01 | doub | 1.22Å | 1.18Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.48Å | 1.55Å | |
| C01 | N17 | sing | 1.35Å | 1.46Å | |
| O18 | N17 | sing | 1.42Å | 1.42Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| N07 | C06 | sing | 1.47Å | 1.46Å | |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.33Å | 1.44Å | Aromatic |
| C09 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.63Å | Aromatic |
| C13 | C12 | doub | 1.33Å | 1.44Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.62Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N07 | H12 | sing | 1.01Å | 1.00Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C01 | C02 | 121.7° | 120.0° |
| O16 | C01 | N17 | 117.7° | 120.0° |
| C14 | C15 | C02 | 121.7° | 119.8° |
| C15 | C14 | C05 | 119.7° | 120.1° |
| C14 | C15 | H3 | 119.1° | 120.1° |
| C15 | C14 | H11 | 120.2° | 120.0° |
| C15 | C02 | C01 | 120.6° | 120.2° |
| C15 | C02 | C03 | 118.1° | 119.7° |
| C02 | C15 | H3 | 119.1° | 120.1° |
| C14 | C05 | C06 | 120.0° | 119.8° |
| C14 | C05 | C04 | 119.1° | 120.3° |
| C05 | C14 | H11 | 120.1° | 119.9° |
| C02 | C01 | N17 | 120.4° | 120.0° |
| C01 | C02 | C03 | 121.1° | 120.1° |
| C01 | N17 | O18 | 125.2° | 120.0° |
| C01 | N17 | H14 | 117.4° | 120.0° |
| O18 | N17 | H14 | 117.4° | 120.0° |
| N17 | O18 | H15 | 109.5° | 114.0° |
| C02 | C03 | C04 | 120.6° | 119.8° |
| C02 | C03 | H4 | 119.7° | 120.1° |
| C06 | C05 | C04 | 120.8° | 119.9° |
| C05 | C06 | N07 | 114.5° | 109.5° |
| C05 | C06 | H6 | 108.2° | 109.5° |
| C05 | C06 | H7 | 108.2° | 109.5° |
| C05 | C04 | C03 | 120.8° | 120.2° |
| C05 | C04 | H5 | 119.6° | 120.0° |
| C08 | N07 | C06 | 110.5° | 111.0° |
| N07 | C08 | C09 | 114.3° | 109.5° |
| N07 | C08 | H8 | 108.3° | 109.5° |
| N07 | C08 | H9 | 108.3° | 109.4° |
| C08 | N07 | H12 | 109.2° | 111.0° |
| N07 | C06 | H6 | 108.2° | 109.5° |
| N07 | C06 | H7 | 108.2° | 109.5° |
| C06 | N07 | H12 | 109.2° | 111.0° |
| C08 | C09 | C10 | 125.8° | 122.5° |
| C08 | C09 | C13 | 126.4° | 122.5° |
| C09 | C08 | H8 | 108.3° | 109.5° |
| C09 | C08 | H9 | 108.2° | 109.5° |
| C04 | C03 | H4 | 119.7° | 120.1° |
| C03 | C04 | H5 | 119.7° | 119.9° |
| C10 | C09 | C13 | 107.8° | 114.9° |
| C09 | C10 | S11 | 111.4° | 109.6° |
| C09 | C10 | H1 | 124.3° | 125.2° |
| C09 | C13 | C12 | 111.2° | 115.0° |
| C09 | C13 | H2 | 124.4° | 122.6° |
| C10 | S11 | C12 | 100.2° | 91.0° |
| S11 | C10 | H1 | 124.3° | 125.2° |
| C13 | C12 | S11 | 109.4° | 109.6° |
| C12 | C13 | H2 | 124.4° | 122.5° |
| C13 | C12 | H10 | 125.3° | 125.2° |
| S11 | C12 | H10 | 125.3° | 125.2° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C01 | C02 | C15 | 17.0° | 0.0° |
| O16 | C01 | C02 | N17 | 174.4° | 180.0° |
| O16 | C01 | N17 | O18 | 2.7° | 0.1° |
| O16 | C01 | C02 | C03 | 167.7° | 180.0° |
| O16 | C01 | N17 | H14 | 177.3° | 180.0° |
| C14 | C15 | C02 | H3 | 180.0° | 179.7° |
| C15 | C14 | C05 | H11 | 180.0° | 179.9° |
| C14 | C15 | C02 | C01 | 177.8° | 180.0° |
| C14 | C15 | C02 | C03 | 2.3° | 0.0° |
| C15 | C14 | C05 | C06 | 179.2° | 180.0° |
| C15 | C14 | C05 | C04 | 0.9° | 0.1° |
| C02 | C15 | C14 | C05 | 1.8° | 0.0° |
| C15 | C02 | C01 | C03 | 175.4° | 180.0° |
| C15 | C02 | C01 | N17 | 157.4° | 179.9° |
| C15 | C02 | C03 | C04 | 2.0° | 0.0° |
| C15 | C02 | C03 | H4 | 178.0° | 179.9° |
| C02 | C15 | C14 | H11 | 178.3° | 179.9° |
| C14 | C05 | C06 | C04 | 178.3° | 179.9° |
| C14 | C05 | C06 | N07 | 98.6° | 90.1° |
| C14 | C05 | C04 | C03 | 0.6° | 0.1° |
| C05 | C14 | C15 | H3 | 178.2° | 179.7° |
| C14 | C05 | C04 | H5 | 179.4° | 180.0° |
| C14 | C05 | C06 | H6 | 22.2° | 29.9° |
| C14 | C05 | C06 | H7 | 140.7° | 149.9° |
| C02 | C01 | N17 | O18 | 177.3° | 180.0° |
| C01 | C02 | C03 | C04 | 177.5° | 180.0° |
| C01 | C02 | C15 | H3 | 2.2° | 0.3° |
| C01 | C02 | C03 | H4 | 2.5° | 0.1° |
| C02 | C01 | N17 | H14 | 2.7° | 0.0° |
| C01 | N17 | O18 | H14 | 180.0° | 179.9° |
| N17 | C01 | C02 | C03 | 18.0° | 0.0° |
| C01 | N17 | O18 | H15 | 1.2° | 180.0° |
| C02 | C03 | C04 | C05 | 1.2° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C03 | C02 | C15 | H3 | 177.7° | 179.7° |
| C02 | C03 | C04 | H5 | 178.8° | 180.0° |
| C05 | C06 | N07 | C08 | 163.4° | 180.0° |
| C05 | C06 | N07 | H6 | 120.8° | 120.0° |
| C05 | C06 | N07 | H7 | 120.8° | 120.0° |
| C06 | C05 | C04 | C03 | 178.9° | 180.0° |
| C06 | C05 | C04 | H5 | 1.1° | 0.0° |
| C05 | C06 | H6 | H7 | 117.7° | 120.0° |
| C06 | C05 | C14 | H11 | 0.8° | 0.1° |
| C05 | C06 | N07 | H12 | 43.2° | 56.1° |
| C04 | C05 | C06 | N07 | 83.1° | 90.0° |
| C05 | C04 | C03 | H5 | 180.0° | 179.9° |
| C05 | C04 | C03 | H4 | 178.8° | 180.0° |
| C04 | C05 | C06 | H6 | 156.1° | 150.0° |
| C04 | C05 | C06 | H7 | 37.6° | 30.0° |
| C04 | C05 | C14 | H11 | 179.1° | 180.0° |
| C08 | N07 | C06 | H12 | 120.2° | 123.9° |
| N07 | C08 | C09 | H8 | 120.7° | 120.0° |
| N07 | C08 | C09 | H9 | 120.7° | 120.0° |
| N07 | C08 | C09 | C10 | 108.9° | 90.1° |
| N07 | C08 | C09 | C13 | 71.4° | 90.0° |
| C08 | N07 | C06 | H6 | 42.6° | 60.0° |
| C08 | N07 | C06 | H7 | 75.9° | 60.0° |
| N07 | C08 | H8 | H9 | 117.8° | 119.9° |
| C06 | N07 | C08 | C09 | 76.1° | 180.0° |
| N07 | C06 | H6 | H7 | 117.7° | 120.1° |
| C06 | N07 | C08 | H8 | 163.2° | 60.0° |
| C06 | N07 | C08 | H9 | 44.6° | 60.0° |
| C08 | C09 | C10 | C13 | 179.8° | 180.0° |
| C08 | C09 | C10 | S11 | 179.6° | 180.0° |
| C08 | C09 | C13 | C12 | 179.9° | 179.6° |
| C08 | C09 | C10 | H1 | 0.4° | 0.3° |
| C08 | C09 | C13 | H2 | 0.1° | 0.2° |
| C09 | C08 | H8 | H9 | 117.8° | 120.0° |
| C09 | C08 | N07 | H12 | 163.7° | 56.0° |
| C09 | C10 | S11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C13 | C12 | 0.2° | 0.3° |
| C09 | C10 | S11 | C12 | 0.5° | 0.3° |
| C10 | C09 | C13 | H2 | 179.8° | 179.8° |
| C10 | C09 | C08 | H8 | 130.4° | 150.0° |
| C10 | C09 | C08 | H9 | 11.8° | 29.9° |
| C13 | C09 | C10 | S11 | 0.2° | 0.0° |
| C09 | C13 | C12 | H2 | 180.0° | 179.4° |
| C09 | C13 | C12 | S11 | 0.5° | 0.5° |
| C13 | C09 | C10 | H1 | 179.8° | 179.7° |
| C13 | C09 | C08 | H8 | 49.3° | 30.0° |
| C13 | C09 | C08 | H9 | 167.9° | 150.0° |
| C09 | C13 | C12 | H10 | 179.6° | 179.5° |
| C10 | S11 | C12 | C13 | 0.5° | 0.4° |
| C10 | S11 | C12 | H10 | 179.5° | 179.6° |
| C13 | C12 | S11 | H10 | 180.0° | 180.0° |
| C12 | S11 | C10 | H1 | 179.6° | 179.9° |
| S11 | C12 | C13 | H2 | 179.5° | 179.9° |
| H2 | C13 | C12 | H10 | 0.5° | 0.1° |
| H3 | C15 | C14 | H11 | 1.8° | 0.3° |
| H4 | C03 | C04 | H5 | 1.2° | 0.1° |
| H6 | C06 | N07 | H12 | 77.5° | 63.9° |
| H7 | C06 | N07 | H12 | 164.0° | 176.1° |
| H8 | C08 | N07 | H12 | 43.0° | 176.0° |
| H9 | C08 | N07 | H12 | 75.6° | 64.0° |
| H14 | N17 | O18 | H15 | 178.8° | 0.0° |
