LL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C13 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.37Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N11 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.26Å | Aromatic |
| N12 | C13 | doub | 1.31Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.45Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C13 | 104.8° | 106.3° |
| C3 | C4 | C5 | 118.8° | 119.7° |
| C4 | C3 | C2 | 120.0° | 119.5° |
| C4 | C3 | N11 | 107.1° | 106.9° |
| C13 | C4 | C5 | 136.3° | 134.0° |
| C4 | C13 | N12 | 104.7° | 107.5° |
| C4 | C13 | C14 | 129.3° | 126.3° |
| C4 | C5 | C6 | 121.5° | 119.7° |
| C4 | C5 | H5 | 119.3° | 120.2° |
| C6 | C5 | H5 | 119.2° | 120.1° |
| C5 | C6 | C1 | 119.5° | 120.6° |
| C5 | C6 | H6 | 120.2° | 119.7° |
| C1 | C6 | H6 | 120.3° | 119.7° |
| C6 | C1 | C2 | 119.4° | 120.8° |
| C6 | C1 | H1 | 120.3° | 119.6° |
| C2 | C1 | H1 | 120.3° | 119.6° |
| C1 | C2 | C3 | 120.7° | 119.8° |
| C1 | C2 | H2 | 119.7° | 120.1° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | N11 | 132.9° | 133.7° |
| C3 | N11 | N12 | 108.8° | 109.2° |
| C3 | N11 | HN11 | 125.6° | 125.3° |
| N11 | N12 | C13 | 114.7° | 110.0° |
| N12 | N11 | HN11 | 125.6° | 125.4° |
| N12 | C13 | C14 | 126.0° | 126.2° |
| C13 | C14 | C15 | 119.2° | 120.9° |
| C13 | C14 | C19 | 123.7° | 120.9° |
| C15 | C14 | C19 | 117.1° | 118.1° |
| C14 | C15 | C16 | 122.2° | 119.0° |
| C14 | C15 | H15 | 118.9° | 120.5° |
| C14 | C19 | C18 | 119.4° | 119.0° |
| C14 | C19 | H19 | 120.3° | 120.5° |
| C16 | C15 | H15 | 118.9° | 120.5° |
| C15 | C16 | N17 | 117.4° | 120.8° |
| C15 | C16 | H16 | 121.3° | 119.5° |
| N17 | C16 | H16 | 121.3° | 119.6° |
| C16 | N17 | C18 | 125.5° | 122.1° |
| N17 | C18 | C19 | 118.4° | 120.9° |
| N17 | C18 | H18 | 120.8° | 119.6° |
| C19 | C18 | H18 | 120.8° | 119.5° |
| C18 | C19 | H19 | 120.3° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C13 | C5 | 176.2° | 179.8° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | H5 | 178.1° | 179.9° |
| C4 | C3 | C2 | C1 | 2.9° | 0.0° |
| C4 | C3 | C2 | N11 | 178.3° | 180.0° |
| C4 | C3 | C2 | H2 | 177.1° | 180.0° |
| C4 | C3 | N11 | N12 | 1.0° | 0.0° |
| C3 | C4 | C13 | N12 | 0.1° | 0.4° |
| C3 | C4 | C13 | C14 | 179.1° | 180.0° |
| C4 | C3 | N11 | HN11 | 179.0° | 180.0° |
| C13 | C4 | C5 | C6 | 177.8° | 179.7° |
| C13 | C4 | C5 | H5 | 2.2° | 0.3° |
| C13 | C4 | C3 | C2 | 179.4° | 179.8° |
| C13 | C4 | C3 | N11 | 0.7° | 0.2° |
| C4 | C13 | N12 | N11 | 0.5° | 0.4° |
| C4 | C13 | N12 | C14 | 179.0° | 179.6° |
| C4 | C13 | C14 | C15 | 160.1° | 35.2° |
| C4 | C13 | C14 | C19 | 21.5° | 144.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | C3 | N11 | 176.3° | 180.0° |
| C5 | C4 | C13 | N12 | 176.1° | 179.9° |
| C5 | C4 | C13 | C14 | 2.9° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.4° | 0.0° |
| C5 | C6 | C1 | H1 | 177.6° | 180.0° |
| H5 | C5 | C6 | C1 | 178.0° | 179.9° |
| H5 | C5 | C6 | H6 | 2.0° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 2.9° | 0.0° |
| C6 | C1 | C2 | H2 | 177.1° | 180.0° |
| H6 | C6 | C1 | C2 | 177.6° | 180.0° |
| H6 | C6 | C1 | H1 | 2.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N11 | 175.4° | 180.0° |
| H1 | C1 | C2 | C3 | 177.1° | 180.0° |
| H1 | C1 | C2 | H2 | 2.9° | 0.1° |
| C2 | C3 | N11 | N12 | 179.5° | 180.0° |
| C2 | C3 | N11 | HN11 | 0.5° | 0.0° |
| H2 | C2 | C3 | N11 | 4.6° | 0.0° |
| C3 | N11 | N12 | HN11 | 180.0° | 180.0° |
| C3 | N11 | N12 | C13 | 1.0° | 0.3° |
| N11 | N12 | C13 | C14 | 178.4° | 180.0° |
| N12 | C13 | C14 | C15 | 18.6° | 145.3° |
| N12 | C13 | C14 | C19 | 159.8° | 35.1° |
| C13 | N12 | N11 | HN11 | 179.0° | 179.8° |
| C13 | C14 | C15 | C19 | 178.5° | 179.7° |
| C13 | C14 | C15 | C16 | 177.9° | 180.0° |
| C13 | C14 | C15 | H15 | 2.1° | 0.1° |
| C13 | C14 | C19 | C18 | 178.9° | 179.7° |
| C13 | C14 | C19 | H19 | 1.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 2.2° | 0.0° |
| C14 | C15 | C16 | H16 | 177.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.5° | 0.6° |
| C15 | C14 | C19 | H19 | 179.5° | 179.7° |
| C19 | C14 | C15 | C16 | 0.6° | 0.3° |
| C19 | C14 | C15 | H15 | 179.5° | 179.7° |
| C14 | C19 | C18 | N17 | 0.2° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | H18 | 179.8° | 179.7° |
| C15 | C16 | N17 | H16 | 180.0° | 179.9° |
| C15 | C16 | N17 | C18 | 3.0° | 0.0° |
| H15 | C15 | C16 | N17 | 177.8° | 180.0° |
| H15 | C15 | C16 | H16 | 2.2° | 0.0° |
| C16 | N17 | C18 | C19 | 2.1° | 0.3° |
| C16 | N17 | C18 | H18 | 177.9° | 180.0° |
| H16 | C16 | N17 | C18 | 177.0° | 179.9° |
| N17 | C18 | C19 | H18 | 180.0° | 179.7° |
| N17 | C18 | C19 | H19 | 179.8° | 179.7° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
