537
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C3 | C21 | sing | 1.47Å | 1.51Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C20 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
| C11 | C21 | sing | 1.45Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N24 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C20 | sing | 1.47Å | 1.49Å | |
| C20 | O22 | doub | 1.22Å | 1.24Å | |
| C21 | N23 | doub | 1.31Å | 1.38Å | Aromatic |
| N23 | N24 | sing | 1.30Å | 1.42Å | Aromatic |
| N24 | H24 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.4° |
| C2 | C1 | HC1 | 119.9° | 119.8° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C1 | C2 | HC2 | 120.4° | 120.0° |
| C6 | C1 | HC1 | 119.6° | 119.8° |
| C1 | C6 | C5 | 119.5° | 120.6° |
| C1 | C6 | HC6 | 120.1° | 119.7° |
| C3 | C2 | HC2 | 119.1° | 120.0° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C2 | C3 | C21 | 121.0° | 120.6° |
| C4 | C3 | C21 | 119.2° | 119.6° |
| C3 | C4 | C5 | 118.8° | 119.1° |
| C3 | C4 | C20 | 122.3° | 121.8° |
| C3 | C21 | C11 | 116.4° | 116.4° |
| C3 | C21 | N23 | 136.4° | 139.2° |
| C5 | C4 | C20 | 119.0° | 119.1° |
| C4 | C5 | C6 | 120.8° | 120.2° |
| C4 | C5 | HC5 | 119.8° | 119.9° |
| C4 | C20 | C16 | 118.0° | 118.6° |
| C4 | C20 | O22 | 121.5° | 120.7° |
| C6 | C5 | HC5 | 119.4° | 119.9° |
| C5 | C6 | HC6 | 120.4° | 119.8° |
| C12 | C11 | C16 | 119.6° | 126.0° |
| C12 | C11 | C21 | 112.8° | 108.0° |
| C11 | C12 | C13 | 123.0° | 115.8° |
| C11 | C12 | N24 | 101.6° | 103.8° |
| C16 | C11 | C21 | 127.7° | 126.0° |
| C11 | C16 | C15 | 119.0° | 116.8° |
| C11 | C16 | C20 | 116.5° | 117.5° |
| C11 | C21 | N23 | 107.2° | 104.4° |
| C13 | C12 | N24 | 135.5° | 140.4° |
| C12 | C13 | C14 | 118.7° | 119.7° |
| C12 | C13 | H13 | 119.3° | 120.2° |
| C12 | N24 | N23 | 114.7° | 111.6° |
| C12 | N24 | H24 | 121.4° | 124.2° |
| C14 | C13 | H13 | 122.0° | 120.2° |
| C13 | C14 | C15 | 120.8° | 123.2° |
| C13 | C14 | H14 | 119.9° | 118.4° |
| C15 | C14 | H14 | 119.3° | 118.3° |
| C14 | C15 | C16 | 119.0° | 118.5° |
| C14 | C15 | H15 | 120.3° | 120.8° |
| C16 | C15 | H15 | 120.7° | 120.7° |
| C15 | C16 | C20 | 124.5° | 125.7° |
| C16 | C20 | O22 | 120.6° | 120.7° |
| C21 | N23 | N24 | 103.7° | 112.2° |
| N23 | N24 | H24 | 123.8° | 124.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C21 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | HC6 | 179.8° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | HC2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C1 | C6 | C5 | HC5 | 179.8° | 179.9° |
| HC1 | C1 | C2 | C3 | 179.9° | 179.9° |
| HC1 | C1 | C2 | HC2 | 0.1° | 0.0° |
| HC1 | C1 | C6 | C5 | 179.8° | 179.9° |
| HC1 | C1 | C6 | HC6 | 0.2° | 0.1° |
| C2 | C3 | C4 | C21 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | C20 | 179.4° | 179.9° |
| C2 | C3 | C21 | C11 | 180.0° | 179.8° |
| C2 | C3 | C21 | N23 | 0.7° | 0.1° |
| HC2 | C2 | C3 | C4 | 179.7° | 179.9° |
| HC2 | C2 | C3 | C21 | 0.3° | 0.1° |
| C3 | C4 | C5 | C20 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | HC5 | 179.9° | 179.8° |
| C4 | C3 | C21 | C11 | 0.6° | 0.2° |
| C3 | C4 | C20 | C16 | 0.6° | 0.3° |
| C3 | C4 | C20 | O22 | 180.0° | 180.0° |
| C4 | C3 | C21 | N23 | 179.9° | 179.8° |
| C21 | C3 | C4 | C5 | 179.7° | 179.8° |
| C21 | C3 | C4 | C20 | 0.0° | 0.1° |
| C3 | C21 | C11 | C12 | 180.0° | 179.9° |
| C3 | C21 | C11 | C16 | 0.7° | 0.1° |
| C3 | C21 | C11 | N23 | 179.5° | 180.0° |
| C3 | C21 | N23 | N24 | 179.7° | 180.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | HC6 | 179.8° | 180.0° |
| C5 | C4 | C20 | C16 | 179.7° | 179.8° |
| C5 | C4 | C20 | O22 | 0.2° | 0.0° |
| C20 | C4 | C5 | C6 | 179.7° | 179.9° |
| C20 | C4 | C5 | HC5 | 0.3° | 0.2° |
| C4 | C20 | C16 | C11 | 0.5° | 0.6° |
| C4 | C20 | C16 | C15 | 179.9° | 179.8° |
| C4 | C20 | C16 | O22 | 179.5° | 179.8° |
| HC5 | C5 | C6 | HC6 | 0.2° | 0.0° |
| C12 | C11 | C16 | C21 | 179.3° | 179.8° |
| C11 | C12 | C13 | N24 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C16 | C20 | 179.4° | 179.7° |
| C12 | C11 | C21 | N23 | 0.5° | 0.0° |
| C11 | C12 | N24 | N23 | 0.2° | 0.1° |
| C11 | C12 | N24 | H24 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.1° |
| C16 | C11 | C12 | N24 | 179.8° | 179.9° |
| C11 | C16 | C15 | C14 | 0.0° | 0.5° |
| C11 | C16 | C15 | C20 | 179.6° | 179.3° |
| C11 | C16 | C15 | H15 | 180.0° | 179.8° |
| C11 | C16 | C20 | O22 | 180.0° | 179.7° |
| C16 | C11 | C21 | N23 | 179.8° | 179.9° |
| C21 | C11 | C12 | C13 | 179.8° | 179.9° |
| C21 | C11 | C12 | N24 | 0.4° | 0.1° |
| C21 | C11 | C16 | C15 | 179.6° | 179.9° |
| C21 | C11 | C16 | C20 | 0.1° | 0.5° |
| C11 | C21 | N23 | N24 | 0.3° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | N24 | N23 | 180.0° | 179.9° |
| C13 | C12 | N24 | H24 | 0.0° | 0.1° |
| N24 | C12 | C13 | C14 | 180.0° | 180.0° |
| N24 | C12 | C13 | H13 | 0.0° | 0.0° |
| C12 | N24 | N23 | C21 | 0.0° | 0.1° |
| C12 | N24 | N23 | H24 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 180.0° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C20 | 179.6° | 179.7° |
| H14 | C14 | C15 | C16 | 179.8° | 179.7° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C16 | C20 | O22 | 0.4° | 0.4° |
| H15 | C15 | C16 | C20 | 0.4° | 0.6° |
| C21 | N23 | N24 | H24 | 180.0° | 180.0° |
