2BJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.48Å | 1.54Å | |
| N1 | C5 | sing | 1.48Å | 1.34Å | |
| N1 | O2 | sing | 1.22Å | 1.36Å | |
| O1 | N1 | doub | 1.22Å | 1.47Å | |
| C2 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.51Å | |
| N2 | C9 | sing | 1.40Å | 1.40Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | C7 | doub | 1.21Å | 1.26Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O6 | C13 | sing | 1.36Å | 1.38Å | |
| C7 | O4 | sing | 1.35Å | 1.23Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| C8 | O5 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | O6 | sing | 1.36Å | 1.40Å | |
| C14 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.55Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.47Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C2 | 126.3° | 120.2° |
| C8 | C1 | C6 | 114.0° | 120.2° |
| C1 | C8 | N2 | 119.5° | 120.0° |
| C1 | C8 | O5 | 116.3° | 120.0° |
| C5 | N1 | O2 | 120.1° | 120.0° |
| C5 | N1 | O1 | 118.4° | 120.0° |
| N1 | C5 | C4 | 118.0° | 119.8° |
| N1 | C5 | C6 | 122.1° | 119.8° |
| O2 | N1 | O1 | 121.5° | 120.1° |
| C1 | C2 | C7 | 123.1° | 120.2° |
| C1 | C2 | C3 | 120.7° | 119.6° |
| C2 | C1 | C6 | 119.7° | 119.6° |
| C7 | C2 | C3 | 116.2° | 120.2° |
| C2 | C7 | O3 | 119.1° | 120.0° |
| C2 | C7 | O4 | 116.7° | 120.0° |
| C9 | N2 | HN2 | 119.6° | 120.0° |
| C9 | N2 | C8 | 120.8° | 120.0° |
| N2 | C9 | C10 | 123.1° | 120.0° |
| N2 | C9 | C15 | 120.0° | 120.0° |
| HN2 | N2 | C8 | 119.6° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| H3 | C3 | C4 | 120.2° | 119.9° |
| O3 | C7 | O4 | 123.6° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.4° |
| C3 | C4 | H4 | 119.4° | 119.8° |
| C5 | C4 | H4 | 119.4° | 119.8° |
| C4 | C5 | C6 | 119.9° | 120.4° |
| HO4 | O4 | C7 | 109.5° | 117.0° |
| C5 | C6 | C1 | 118.9° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.0° |
| C1 | C6 | H6 | 120.6° | 119.9° |
| O6 | C13 | C16 | 118.7° | 120.1° |
| C13 | O6 | C14 | 125.1° | 118.0° |
| O6 | C13 | C22 | 122.1° | 120.0° |
| N2 | C8 | O5 | 124.1° | 120.0° |
| C10 | C9 | C15 | 116.9° | 119.9° |
| C9 | C10 | C11 | 123.0° | 120.0° |
| C9 | C10 | H10 | 118.5° | 120.0° |
| C9 | C15 | C14 | 121.7° | 119.9° |
| C9 | C15 | H15 | 119.1° | 120.1° |
| C11 | C10 | H10 | 118.5° | 120.0° |
| C10 | C11 | C12 | 117.4° | 120.1° |
| C10 | C11 | H11 | 121.3° | 119.9° |
| C12 | C11 | H11 | 121.3° | 120.0° |
| C11 | C12 | H12 | 119.2° | 119.9° |
| C11 | C12 | C14 | 121.7° | 120.1° |
| H12 | C12 | C14 | 119.2° | 120.0° |
| C13 | C16 | C17 | 120.7° | 119.9° |
| C13 | C16 | H16 | 119.6° | 120.0° |
| C16 | C13 | C22 | 119.2° | 119.9° |
| O6 | C14 | C12 | 118.5° | 120.0° |
| O6 | C14 | C15 | 122.1° | 120.0° |
| C12 | C14 | C15 | 119.4° | 119.9° |
| C14 | C15 | H15 | 119.1° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | H17 | 119.7° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| H17 | C17 | C18 | 119.8° | 120.0° |
| C17 | C18 | C19 | 117.0° | 120.0° |
| C17 | C18 | C20 | 118.4° | 120.1° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| C19 | C18 | C20 | 124.6° | 120.0° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| C18 | C20 | C21 | 123.9° | 119.9° |
| C18 | C20 | C22 | 122.2° | 120.1° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.5° | 109.5° |
| C20 | C21 | H21B | 109.5° | 109.5° |
| C21 | C20 | C22 | 113.8° | 119.9° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.4° | 109.4° |
| C13 | C22 | C20 | 119.1° | 119.9° |
| C13 | C22 | H22 | 120.5° | 120.0° |
| C20 | C22 | H22 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C2 | C6 | 178.6° | 179.7° |
| C8 | C1 | C2 | C7 | 0.3° | 0.0° |
| C1 | C8 | N2 | C9 | 176.2° | 174.1° |
| C1 | C8 | N2 | HN2 | 3.8° | 5.9° |
| C8 | C1 | C2 | C3 | 179.4° | 180.0° |
| C8 | C1 | C6 | C5 | 180.0° | 179.7° |
| C8 | C1 | C6 | H6 | 0.0° | 0.0° |
| C1 | C8 | N2 | O5 | 174.6° | 180.0° |
| C5 | N1 | O2 | O1 | 179.5° | 180.0° |
| N1 | C5 | C4 | C3 | 179.5° | 180.0° |
| N1 | C5 | C4 | C6 | 179.2° | 179.8° |
| N1 | C5 | C4 | H4 | 0.5° | 0.0° |
| N1 | C5 | C6 | C1 | 179.9° | 179.7° |
| N1 | C5 | C6 | H6 | 0.1° | 0.1° |
| O2 | N1 | C5 | C4 | 149.7° | 0.0° |
| O2 | N1 | C5 | C6 | 31.2° | 179.8° |
| O1 | N1 | C5 | C4 | 29.8° | 180.0° |
| O1 | N1 | C5 | C6 | 149.3° | 0.2° |
| C1 | C2 | C7 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C1 | C2 | C7 | O3 | 159.5° | 55.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.5° |
| C2 | C1 | C6 | H6 | 178.8° | 179.7° |
| C1 | C2 | C7 | O4 | 12.0° | 125.0° |
| C2 | C1 | C8 | N2 | 60.2° | 174.3° |
| C2 | C1 | C8 | O5 | 124.8° | 5.7° |
| C7 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | C7 | O3 | O4 | 170.9° | 180.0° |
| C7 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | C7 | O4 | HO4 | 171.1° | 180.0° |
| C7 | C2 | C1 | C6 | 178.9° | 179.7° |
| C9 | N2 | HN2 | C8 | 180.0° | 180.0° |
| C9 | N2 | C8 | O5 | 1.7° | 5.9° |
| N2 | C9 | C10 | C15 | 179.2° | 179.8° |
| N2 | C9 | C10 | C11 | 179.7° | 179.9° |
| N2 | C9 | C10 | H10 | 0.3° | 0.0° |
| N2 | C9 | C15 | C14 | 179.9° | 179.7° |
| N2 | C9 | C15 | H15 | 0.1° | 0.0° |
| HN2 | N2 | C8 | O5 | 178.4° | 174.1° |
| HN2 | N2 | C9 | C10 | 176.8° | 26.0° |
| HN2 | N2 | C9 | C15 | 2.4° | 153.8° |
| C2 | C3 | H3 | C4 | 180.0° | 180.0° |
| C3 | C2 | C7 | O3 | 20.2° | 125.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.2° |
| C3 | C2 | C7 | O4 | 168.3° | 55.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| O3 | C7 | O4 | HO4 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C5 | C6 | C1 | 1.0° | 0.6° |
| C4 | C5 | C6 | H6 | 179.0° | 179.7° |
| H4 | C4 | C5 | C6 | 179.6° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| C6 | C1 | C8 | N2 | 121.1° | 6.0° |
| C6 | C1 | C8 | O5 | 53.9° | 174.0° |
| O6 | C13 | C16 | C22 | 179.8° | 179.7° |
| C13 | O6 | C14 | C12 | 95.8° | 5.2° |
| C13 | O6 | C14 | C15 | 85.9° | 174.6° |
| O6 | C13 | C16 | C17 | 178.5° | 180.0° |
| O6 | C13 | C16 | H16 | 1.5° | 0.0° |
| O6 | C13 | C22 | C20 | 179.0° | 179.7° |
| O6 | C13 | C22 | H22 | 0.9° | 0.1° |
| C8 | N2 | C9 | C10 | 3.2° | 154.0° |
| C8 | N2 | C9 | C15 | 177.6° | 26.2° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C9 | C15 | C14 | 0.8° | 0.6° |
| C10 | C9 | C15 | H15 | 179.2° | 179.8° |
| C15 | C9 | C10 | C11 | 0.4° | 0.3° |
| C15 | C9 | C10 | H10 | 179.6° | 179.7° |
| C9 | C15 | C14 | O6 | 177.8° | 179.7° |
| C9 | C15 | C14 | C12 | 0.5° | 0.6° |
| C9 | C15 | C14 | H15 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| C10 | C11 | C12 | C14 | 0.6° | 0.0° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
| C11 | C12 | H12 | C14 | 180.0° | 179.9° |
| C11 | C12 | C14 | O6 | 178.6° | 180.0° |
| C11 | C12 | C14 | C15 | 0.3° | 0.3° |
| H11 | C11 | C12 | H12 | 0.6° | 0.2° |
| H11 | C11 | C12 | C14 | 179.3° | 179.9° |
| H12 | C12 | C14 | O6 | 1.4° | 0.1° |
| H12 | C12 | C14 | C15 | 179.8° | 179.8° |
| C16 | C13 | O6 | C14 | 177.6° | 75.1° |
| C13 | C16 | C17 | H16 | 180.0° | 180.0° |
| C13 | C16 | C17 | H17 | 178.8° | 180.0° |
| C13 | C16 | C17 | C18 | 1.2° | 0.1° |
| C16 | C13 | C22 | C20 | 0.8° | 0.5° |
| C16 | C13 | C22 | H22 | 179.3° | 179.8° |
| O6 | C14 | C12 | C15 | 178.4° | 179.8° |
| O6 | C14 | C15 | H15 | 2.2° | 0.0° |
| C14 | O6 | C13 | C22 | 2.6° | 105.1° |
| C12 | C14 | C15 | H15 | 179.5° | 179.8° |
| C16 | C17 | H17 | C18 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 179.2° | 180.0° |
| C16 | C17 | C18 | C20 | 0.5° | 0.1° |
| C17 | C16 | C13 | C22 | 1.3° | 0.2° |
| H16 | C16 | C17 | H17 | 1.2° | 0.0° |
| H16 | C16 | C17 | C18 | 178.8° | 180.0° |
| H16 | C16 | C13 | C22 | 178.7° | 179.7° |
| H17 | C17 | C18 | C19 | 0.8° | 0.1° |
| H17 | C17 | C18 | C20 | 179.5° | 180.0° |
| C17 | C18 | C19 | C20 | 178.5° | 179.9° |
| C17 | C18 | C19 | H19 | 89.4° | 90.0° |
| C17 | C18 | C19 | H19A | 150.6° | 150.0° |
| C17 | C18 | C19 | H19B | 30.6° | 30.0° |
| C17 | C18 | C20 | C21 | 175.2° | 180.0° |
| C17 | C18 | C20 | C22 | 0.0° | 0.2° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C18 | C20 | C21 | 3.3° | 0.0° |
| C19 | C18 | C20 | C22 | 178.6° | 179.7° |
| H19 | C19 | H19A | H19B | 119.9° | 120.0° |
| H19 | C19 | C18 | C20 | 89.2° | 90.0° |
| H19A | C19 | C18 | C20 | 30.8° | 30.0° |
| H19B | C19 | C18 | C20 | 150.9° | 150.1° |
| C18 | C20 | C21 | C22 | 175.6° | 179.7° |
| C18 | C20 | C21 | H21 | 87.3° | 90.0° |
| C18 | C20 | C21 | H21A | 152.6° | 150.0° |
| C18 | C20 | C21 | H21B | 32.7° | 30.0° |
| C18 | C20 | C22 | C13 | 0.1° | 0.5° |
| C18 | C20 | C22 | H22 | 179.9° | 179.8° |
| C20 | C21 | H21 | H21A | 120.0° | 120.1° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.1° |
| C21 | C20 | C22 | C13 | 175.5° | 179.7° |
| C21 | C20 | C22 | H22 | 4.4° | 0.1° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
| H21 | C21 | C20 | C22 | 88.3° | 89.7° |
| H21A | C21 | C20 | C22 | 31.8° | 30.3° |
| H21B | C21 | C20 | C22 | 151.7° | 150.3° |
| C13 | C22 | C20 | H22 | 180.0° | 179.7° |
