BJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.53Å | |
| C10 | N11 | sing | 1.35Å | 1.37Å | Aromatic |
| C10 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| N11 | C9 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C17 | sing | 1.48Å | 1.53Å | |
| C7 | O8 | sing | 1.35Å | 1.31Å | Aromatic |
| C9 | C18 | sing | 1.51Å | 1.53Å | |
| C9 | O8 | sing | 1.34Å | 1.31Å | Aromatic |
| C17 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| O21 | C20 | doub | 1.21Å | 1.26Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | O22 | sing | 1.34Å | 1.26Å | |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| O22 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C3 | C1 | 119.6° | 120.1° |
| C3 | C5 | C6 | 119.9° | 120.3° |
| C3 | C5 | H2 | 120.1° | 119.9° |
| C5 | C3 | H14 | 120.2° | 119.9° |
| C3 | C1 | C2 | 120.6° | 119.9° |
| C3 | C1 | H6 | 119.7° | 120.1° |
| C1 | C3 | H14 | 120.2° | 119.9° |
| C5 | C6 | C4 | 120.5° | 120.1° |
| C6 | C5 | H2 | 120.1° | 119.9° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C1 | C2 | C4 | 119.8° | 119.7° |
| C1 | C2 | C10 | 118.5° | 120.2° |
| C2 | C1 | H6 | 119.7° | 120.0° |
| C6 | C4 | C2 | 119.7° | 119.8° |
| C6 | C4 | H1 | 120.2° | 120.1° |
| C4 | C6 | H3 | 119.7° | 119.9° |
| C4 | C2 | C10 | 121.7° | 120.1° |
| C2 | C4 | H1 | 120.2° | 120.1° |
| C2 | C10 | N11 | 123.3° | 126.6° |
| C2 | C10 | C7 | 131.3° | 126.5° |
| N11 | C10 | C7 | 105.4° | 107.0° |
| C10 | N11 | C9 | 107.6° | 108.9° |
| C10 | C7 | C17 | 129.4° | 126.8° |
| C10 | C7 | O8 | 107.0° | 106.5° |
| C14 | C16 | C17 | 119.8° | 119.8° |
| C16 | C14 | C12 | 120.4° | 120.2° |
| C16 | C14 | H8 | 119.8° | 120.0° |
| C14 | C16 | H9 | 120.1° | 120.1° |
| C16 | C17 | C7 | 121.1° | 120.1° |
| C16 | C17 | C15 | 119.5° | 119.7° |
| C17 | C16 | H9 | 120.1° | 120.1° |
| N11 | C9 | C18 | 123.8° | 125.2° |
| N11 | C9 | O8 | 110.1° | 109.6° |
| C14 | C12 | C13 | 119.8° | 120.3° |
| C14 | C12 | H7 | 120.1° | 119.8° |
| C12 | C14 | H8 | 119.8° | 119.9° |
| C17 | C7 | O8 | 123.6° | 126.7° |
| C7 | C17 | C15 | 119.3° | 120.2° |
| C7 | O8 | C9 | 109.9° | 108.0° |
| C18 | C9 | O8 | 126.2° | 125.2° |
| C9 | C18 | C19 | 113.9° | 109.4° |
| C9 | C18 | H10 | 108.4° | 109.4° |
| C9 | C18 | H11 | 108.4° | 109.5° |
| C17 | C15 | C13 | 120.6° | 119.9° |
| C17 | C15 | H5 | 119.7° | 120.1° |
| C18 | C19 | C20 | 111.2° | 109.4° |
| C19 | C18 | H10 | 108.4° | 109.5° |
| C19 | C18 | H11 | 108.4° | 109.5° |
| C18 | C19 | H12 | 109.1° | 109.5° |
| C18 | C19 | H13 | 109.1° | 109.5° |
| O21 | C20 | C19 | 119.7° | 120.0° |
| O21 | C20 | O22 | 119.9° | 120.0° |
| C12 | C13 | C15 | 119.8° | 120.1° |
| C12 | C13 | H4 | 120.1° | 119.9° |
| C13 | C12 | H7 | 120.1° | 119.8° |
| C19 | C20 | O22 | 120.4° | 120.0° |
| C20 | C19 | H12 | 109.0° | 109.4° |
| C20 | C19 | H13 | 109.0° | 109.5° |
| C20 | O22 | H15 | 109.5° | 117.1° |
| C15 | C13 | H4 | 120.1° | 120.0° |
| C13 | C15 | H5 | 119.7° | 120.0° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C3 | C1 | H14 | 180.0° | 179.8° |
| C3 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C3 | C1 | C2 | 0.5° | 0.2° |
| C3 | C5 | C6 | C4 | 0.2° | 0.1° |
| C3 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C3 | C1 | H6 | 179.5° | 179.7° |
| C1 | C3 | C5 | C6 | 0.1° | 0.2° |
| C3 | C1 | C2 | H6 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 1.0° | 0.0° |
| C3 | C1 | C2 | C10 | 179.3° | 180.0° |
| C1 | C3 | C5 | H2 | 179.9° | 179.7° |
| C5 | C6 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C4 | C2 | 0.3° | 0.3° |
| C5 | C6 | C4 | H1 | 179.7° | 180.0° |
| C6 | C5 | C3 | H14 | 179.9° | 180.0° |
| C1 | C2 | C4 | C6 | 0.9° | 0.3° |
| C1 | C2 | C4 | C10 | 178.2° | 180.0° |
| C1 | C2 | C10 | N11 | 31.1° | 137.9° |
| C1 | C2 | C10 | C7 | 149.7° | 42.1° |
| C1 | C2 | C4 | H1 | 179.1° | 179.9° |
| C2 | C1 | C3 | H14 | 179.5° | 179.9° |
| C6 | C4 | C2 | H1 | 180.0° | 179.7° |
| C6 | C4 | C2 | C10 | 179.1° | 179.7° |
| C4 | C6 | C5 | H2 | 179.8° | 180.0° |
| C4 | C2 | C10 | N11 | 147.1° | 42.1° |
| C4 | C2 | C10 | C7 | 32.1° | 138.0° |
| C2 | C4 | C6 | H3 | 179.6° | 179.8° |
| C4 | C2 | C1 | H6 | 179.0° | 180.0° |
| C2 | C10 | N11 | C7 | 179.4° | 180.0° |
| C2 | C10 | N11 | C9 | 179.6° | 179.9° |
| C2 | C10 | C7 | C17 | 0.8° | 0.0° |
| C2 | C10 | C7 | O8 | 179.6° | 179.8° |
| C10 | C2 | C4 | H1 | 0.9° | 0.1° |
| C10 | C2 | C1 | H6 | 0.7° | 0.1° |
| N11 | C10 | C7 | C17 | 180.0° | 180.0° |
| N11 | C10 | C7 | O8 | 0.3° | 0.3° |
| C10 | N11 | C9 | C18 | 179.8° | 179.8° |
| C10 | N11 | C9 | O8 | 0.2° | 0.3° |
| C10 | C7 | C17 | C16 | 48.8° | 47.9° |
| C7 | C10 | N11 | C9 | 0.3° | 0.0° |
| C10 | C7 | C17 | O8 | 179.6° | 179.7° |
| C10 | C7 | O8 | C9 | 0.2° | 0.4° |
| C10 | C7 | C17 | C15 | 132.9° | 132.1° |
| C14 | C16 | C17 | H9 | 180.0° | 179.8° |
| C16 | C14 | C12 | H8 | 180.0° | 180.0° |
| C14 | C16 | C17 | C7 | 179.2° | 179.8° |
| C14 | C16 | C17 | C15 | 0.9° | 0.2° |
| C16 | C14 | C12 | C13 | 0.0° | 0.0° |
| C16 | C14 | C12 | H7 | 180.0° | 179.9° |
| C17 | C16 | C14 | C12 | 0.4° | 0.2° |
| C16 | C17 | C7 | C15 | 178.4° | 180.0° |
| C16 | C17 | C7 | O8 | 130.9° | 131.8° |
| C16 | C17 | C15 | C13 | 0.9° | 0.0° |
| C16 | C17 | C15 | H5 | 179.1° | 180.0° |
| C17 | C16 | C14 | H8 | 179.6° | 179.8° |
| N11 | C9 | O8 | C7 | 0.0° | 0.5° |
| N11 | C9 | C18 | O8 | 180.0° | 179.4° |
| N11 | C9 | C18 | C19 | 160.5° | 90.5° |
| N11 | C9 | C18 | H10 | 78.8° | 29.5° |
| N11 | C9 | C18 | H11 | 39.9° | 149.5° |
| C14 | C12 | C13 | H7 | 180.0° | 179.9° |
| C14 | C12 | C13 | C15 | 0.0° | 0.2° |
| C14 | C12 | C13 | H4 | 180.0° | 180.0° |
| C12 | C14 | C16 | H9 | 179.6° | 179.9° |
| C17 | C7 | O8 | C9 | 179.9° | 179.8° |
| C7 | C17 | C15 | C13 | 179.3° | 180.0° |
| C7 | C17 | C15 | H5 | 0.7° | 0.0° |
| C7 | C17 | C16 | H9 | 0.8° | 0.0° |
| C7 | O8 | C9 | C18 | 180.0° | 180.0° |
| O8 | C7 | C17 | C15 | 47.5° | 48.2° |
| C9 | C18 | C19 | H10 | 120.6° | 119.9° |
| C9 | C18 | C19 | H11 | 120.7° | 120.0° |
| C9 | C18 | C19 | C20 | 161.4° | 180.0° |
| C9 | C18 | H10 | H11 | 118.0° | 120.0° |
| C9 | C18 | C19 | H12 | 41.1° | 60.1° |
| C9 | C18 | C19 | H13 | 78.4° | 60.0° |
| O8 | C9 | C18 | C19 | 19.5° | 90.1° |
| O8 | C9 | C18 | H10 | 101.2° | 150.0° |
| O8 | C9 | C18 | H11 | 140.1° | 29.9° |
| C17 | C15 | C13 | C12 | 0.5° | 0.3° |
| C17 | C15 | C13 | H5 | 180.0° | 179.9° |
| C17 | C15 | C13 | H4 | 179.5° | 180.0° |
| C15 | C17 | C16 | H9 | 179.1° | 180.0° |
| C18 | C19 | C20 | O21 | 0.7° | 0.1° |
| C18 | C19 | C20 | H12 | 120.3° | 119.9° |
| C18 | C19 | C20 | H13 | 120.3° | 120.1° |
| C18 | C19 | C20 | O22 | 179.4° | 180.0° |
| C19 | C18 | H10 | H11 | 118.0° | 120.0° |
| C18 | C19 | H12 | H13 | 119.3° | 120.1° |
| O21 | C20 | C19 | O22 | 179.9° | 180.0° |
| O21 | C20 | C19 | H12 | 119.6° | 120.0° |
| O21 | C20 | C19 | H13 | 121.0° | 120.0° |
| O21 | C20 | O22 | H15 | 0.0° | 0.0° |
| C12 | C13 | C15 | H4 | 180.0° | 179.8° |
| C12 | C13 | C15 | H5 | 179.5° | 179.8° |
| C13 | C12 | C14 | H8 | 179.9° | 180.0° |
| C20 | C19 | C18 | H10 | 78.0° | 60.1° |
| C20 | C19 | C18 | H11 | 40.7° | 60.0° |
| C20 | C19 | H12 | H13 | 119.2° | 120.0° |
| C19 | C20 | O22 | H15 | 179.9° | 180.0° |
| O22 | C20 | C19 | H12 | 60.3° | 60.0° |
| O22 | C20 | C19 | H13 | 59.1° | 60.0° |
| C15 | C13 | C12 | H7 | 180.0° | 179.7° |
| H1 | C4 | C6 | H3 | 0.3° | 0.1° |
| H2 | C5 | C6 | H3 | 0.2° | 0.1° |
| H2 | C5 | C3 | H14 | 0.1° | 0.1° |
| H4 | C13 | C15 | H5 | 0.5° | 0.0° |
| H4 | C13 | C12 | H7 | 0.0° | 0.1° |
| H6 | C1 | C3 | H14 | 0.5° | 0.1° |
| H7 | C12 | C14 | H8 | 0.0° | 0.1° |
| H8 | C14 | C16 | H9 | 0.4° | 0.1° |
| H10 | C18 | C19 | H12 | 161.7° | 180.0° |
| H10 | C18 | C19 | H13 | 42.2° | 60.0° |
| H11 | C18 | C19 | H12 | 79.6° | 59.9° |
| H11 | C18 | C19 | H13 | 160.9° | 180.0° |
