BPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.44Å | |
| C17 | C21 | sing | 1.51Å | 1.49Å | |
| C15 | O14 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.47Å | |
| C9 | N8 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.47Å | |
| C10 | O11 | sing | 1.35Å | 1.36Å | Aromatic |
| C1 | N8 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | O11 | sing | 1.34Å | 1.36Å | Aromatic |
| C21 | O22 | sing | 1.43Å | 1.42Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.9° | 120.3° |
| C5 | C4 | C3 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C5 | C6 | C7 | 120.4° | 120.2° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C6 | C7 | C2 | 119.7° | 119.9° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.1° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C19 | C20 | C15 | 119.6° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C3 | C2 | C7 | 119.8° | 119.7° |
| C3 | C2 | C1 | 119.8° | 120.2° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C7 | C2 | C1 | 120.3° | 120.1° |
| C2 | C7 | H7 | 120.1° | 120.1° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | C21 | 120.7° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C20 | C15 | C16 | 120.7° | 119.9° |
| C20 | C15 | O14 | 117.9° | 120.0° |
| C15 | C20 | H20 | 120.2° | 120.1° |
| C17 | C16 | C15 | 119.6° | 119.9° |
| C16 | C17 | C21 | 119.7° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | O14 | 121.3° | 120.1° |
| C15 | C16 | H16 | 120.2° | 120.1° |
| C2 | C1 | N8 | 129.3° | 125.7° |
| C2 | C1 | O11 | 115.1° | 125.7° |
| C17 | C21 | O22 | 108.4° | 109.5° |
| C17 | C21 | H21 | 109.8° | 109.5° |
| C17 | C21 | H21A | 109.8° | 109.5° |
| C15 | O14 | C13 | 107.3° | 117.0° |
| C10 | C9 | C13 | 129.5° | 126.1° |
| C10 | C9 | N8 | 109.3° | 107.8° |
| C9 | C10 | C12 | 135.0° | 126.3° |
| C9 | C10 | O11 | 108.7° | 107.3° |
| C13 | C9 | N8 | 121.2° | 126.1° |
| C9 | C13 | O14 | 111.4° | 109.5° |
| C9 | C13 | H13 | 108.8° | 109.5° |
| C9 | C13 | H13A | 108.8° | 109.5° |
| C9 | N8 | C1 | 103.3° | 108.6° |
| C12 | C10 | O11 | 116.4° | 126.3° |
| C10 | C12 | H12 | 109.5° | 109.4° |
| C10 | C12 | H12A | 109.5° | 109.5° |
| C10 | C12 | H12B | 109.5° | 109.5° |
| C10 | O11 | C1 | 103.1° | 107.6° |
| N8 | C1 | O11 | 115.7° | 108.6° |
| O22 | C21 | H21 | 109.8° | 109.5° |
| O22 | C21 | H21A | 109.8° | 109.4° |
| C21 | O22 | HO22 | 109.5° | 114.0° |
| O14 | C13 | H13 | 108.8° | 109.5° |
| O14 | C13 | H13A | 108.9° | 109.4° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H21 | C21 | H21A | 109.1° | 109.5° |
| H13 | C13 | H13A | 110.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.2° | 0.1° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C6 | C7 | C2 | C3 | 0.0° | 0.1° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | C1 | 179.4° | 179.9° |
| C7 | C6 | C5 | H5 | 179.7° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.1° | 0.1° |
| C19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C19 | C18 | C17 | C21 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C20 | C15 | H20 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 0.2° | 0.1° |
| C19 | C20 | C15 | O14 | 179.9° | 179.9° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C3 | C2 | C7 | C1 | 179.5° | 180.0° |
| C3 | C2 | C1 | N8 | 129.7° | 180.0° |
| C3 | C2 | C1 | O11 | 49.5° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C7 | H7 | 180.0° | 179.9° |
| C7 | C2 | C1 | N8 | 49.8° | 0.0° |
| C7 | C2 | C1 | O11 | 131.0° | 179.7° |
| C2 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C2 | C3 | H3 | 179.8° | 180.0° |
| C18 | C17 | C16 | C21 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C21 | O22 | 56.2° | 90.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.8° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C18 | C17 | C21 | H21 | 63.8° | 150.0° |
| C18 | C17 | C21 | H21A | 176.2° | 29.9° |
| C20 | C15 | C16 | C17 | 0.2° | 0.0° |
| C20 | C15 | C16 | O14 | 179.7° | 180.0° |
| C20 | C15 | O14 | C13 | 151.3° | 0.1° |
| C15 | C20 | C19 | H19 | 179.9° | 179.8° |
| C20 | C15 | C16 | H16 | 179.7° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | O14 | 179.9° | 179.9° |
| C16 | C17 | C21 | O22 | 123.9° | 90.1° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C21 | H21 | 116.1° | 29.9° |
| C16 | C17 | C21 | H21A | 3.9° | 150.0° |
| C15 | C16 | C17 | C21 | 179.7° | 180.0° |
| C16 | C15 | O14 | C13 | 29.0° | 180.0° |
| C16 | C15 | C20 | H20 | 179.8° | 180.0° |
| C2 | C1 | N8 | C9 | 179.3° | 180.0° |
| C2 | C1 | O11 | C10 | 179.3° | 179.8° |
| C2 | C1 | N8 | O11 | 179.2° | 179.8° |
| C1 | C2 | C3 | H3 | 0.7° | 0.0° |
| C1 | C2 | C7 | H7 | 0.5° | 0.1° |
| C17 | C21 | O22 | H21 | 120.0° | 120.1° |
| C17 | C21 | O22 | H21A | 120.0° | 119.9° |
| C21 | C17 | C18 | H18 | 0.1° | 0.1° |
| C21 | C17 | C16 | H16 | 0.3° | 0.1° |
| C17 | C21 | H21 | H21A | 120.4° | 120.0° |
| C17 | C21 | O22 | HO22 | 180.0° | 180.0° |
| C15 | O14 | C13 | C9 | 171.0° | 180.0° |
| O14 | C15 | C20 | H20 | 0.1° | 0.0° |
| O14 | C15 | C16 | H16 | 0.1° | 0.0° |
| C15 | O14 | C13 | H13 | 69.0° | 59.9° |
| C15 | O14 | C13 | H13A | 51.0° | 60.0° |
| C10 | C9 | C13 | N8 | 179.8° | 179.8° |
| C9 | C10 | C12 | O11 | 180.0° | 179.9° |
| C10 | C9 | N8 | C1 | 0.0° | 0.0° |
| C9 | C10 | O11 | C1 | 0.0° | 0.3° |
| C10 | C9 | C13 | O14 | 159.1° | 90.0° |
| C9 | C10 | C12 | H12 | 180.0° | 90.1° |
| C9 | C10 | C12 | H12A | 60.0° | 149.9° |
| C9 | C10 | C12 | H12B | 60.0° | 30.0° |
| C10 | C9 | C13 | H13 | 39.1° | 149.9° |
| C10 | C9 | C13 | H13A | 80.9° | 29.9° |
| C13 | C9 | C10 | C12 | 0.2° | 0.1° |
| C13 | C9 | C10 | O11 | 179.8° | 180.0° |
| C13 | C9 | N8 | C1 | 179.8° | 179.8° |
| C9 | C13 | O14 | H13 | 120.0° | 120.0° |
| C9 | C13 | O14 | H13A | 120.0° | 120.0° |
| C9 | C13 | H13 | H13A | 119.2° | 120.0° |
| N8 | C9 | C10 | C12 | 180.0° | 179.8° |
| N8 | C9 | C10 | O11 | 0.1° | 0.2° |
| C9 | N8 | C1 | O11 | 0.0° | 0.3° |
| N8 | C9 | C13 | O14 | 20.7° | 89.8° |
| N8 | C9 | C13 | H13 | 140.7° | 30.3° |
| N8 | C9 | C13 | H13A | 99.3° | 150.3° |
| C12 | C10 | O11 | C1 | 180.0° | 179.6° |
| C10 | C12 | H12 | H12A | 120.0° | 120.0° |
| C10 | C12 | H12 | H12B | 120.0° | 120.0° |
| C10 | C12 | H12A | H12B | 120.0° | 120.0° |
| C10 | O11 | C1 | N8 | 0.0° | 0.4° |
| O11 | C10 | C12 | H12 | 0.0° | 90.0° |
| O11 | C10 | C12 | H12A | 120.0° | 30.0° |
| O11 | C10 | C12 | H12B | 120.0° | 149.9° |
| O22 | C21 | H21 | H21A | 120.4° | 120.0° |
| O14 | C13 | H13 | H13A | 119.2° | 119.9° |
| H5 | C5 | C4 | H4 | 0.1° | 0.3° |
| H5 | C5 | C6 | H6 | 0.3° | 0.2° |
| H4 | C4 | C3 | H3 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H19 | C19 | C18 | H18 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H12 | C12 | H12A | H12B | 119.9° | 120.1° |
| H21 | C21 | O22 | HO22 | 60.0° | 59.9° |
| H21A | C21 | O22 | HO22 | 60.0° | 60.1° |
