BPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CK1 | CK2 | doub | 1.39Å | 1.48Å | Aromatic |
| CK1 | CK6 | sing | 1.38Å | 1.47Å | Aromatic |
| CK1 | HCK1 | sing | 1.08Å | 1.10Å | |
| CK2 | CK3 | sing | 1.40Å | 1.47Å | Aromatic |
| CK2 | CK7 | sing | 1.48Å | 1.44Å | Aromatic |
| CK3 | CK4 | doub | 1.39Å | 1.46Å | Aromatic |
| CK3 | OK2 | sing | 1.36Å | 1.34Å | |
| CK4 | CK5 | sing | 1.38Å | 1.46Å | Aromatic |
| CK4 | OK1 | sing | 1.36Å | 1.37Å | |
| CK5 | CK6 | doub | 1.38Å | 1.44Å | Aromatic |
| CK5 | HCK5 | sing | 1.08Å | 1.10Å | |
| CK6 | HCK6 | sing | 1.08Å | 1.10Å | |
| CK7 | CK8 | doub | 1.39Å | 1.49Å | Aromatic |
| CK7 | CKC | sing | 1.39Å | 1.49Å | Aromatic |
| CK8 | CK9 | sing | 1.38Å | 1.48Å | Aromatic |
| CK8 | HCK8 | sing | 1.08Å | 1.10Å | |
| CK9 | CKA | doub | 1.38Å | 1.48Å | Aromatic |
| CK9 | HCK9 | sing | 1.08Å | 1.10Å | |
| CKA | CKB | sing | 1.38Å | 1.48Å | Aromatic |
| CKA | HC10 | sing | 1.08Å | 1.10Å | |
| CKB | CKC | doub | 1.38Å | 1.47Å | Aromatic |
| CKB | HC11 | sing | 1.08Å | 1.10Å | |
| CKC | HC12 | sing | 1.08Å | 1.10Å | |
| OK1 | H0K1 | sing | 0.97Å | 0.95Å | |
| OK2 | HOK2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CK2 | CK1 | CK6 | 120.4° | 120.1° |
| CK2 | CK1 | HCK1 | 120.3° | 120.0° |
| CK1 | CK2 | CK3 | 119.0° | 119.7° |
| CK1 | CK2 | CK7 | 125.2° | 120.1° |
| CK6 | CK1 | HCK1 | 119.2° | 120.0° |
| CK1 | CK6 | CK5 | 118.2° | 120.2° |
| CK1 | CK6 | HCK6 | 121.7° | 119.9° |
| CK3 | CK2 | CK7 | 115.9° | 120.2° |
| CK2 | CK3 | CK4 | 120.9° | 119.8° |
| CK2 | CK3 | OK2 | 121.8° | 120.1° |
| CK2 | CK7 | CK8 | 118.1° | 120.1° |
| CK2 | CK7 | CKC | 121.8° | 120.1° |
| CK4 | CK3 | OK2 | 117.3° | 120.1° |
| CK3 | CK4 | CK5 | 118.1° | 119.9° |
| CK3 | CK4 | OK1 | 121.1° | 120.0° |
| CK3 | OK2 | HOK2 | 121.8° | 106.8° |
| CK5 | CK4 | OK1 | 120.8° | 120.0° |
| CK4 | CK5 | CK6 | 123.4° | 120.3° |
| CK4 | CK5 | HCK5 | 118.8° | 119.9° |
| CK4 | OK1 | H0K1 | 121.0° | 106.8° |
| CK6 | CK5 | HCK5 | 117.8° | 119.8° |
| CK5 | CK6 | HCK6 | 120.2° | 119.9° |
| CK8 | CK7 | CKC | 120.1° | 119.7° |
| CK7 | CK8 | CK9 | 118.7° | 119.9° |
| CK7 | CK8 | HCK8 | 120.8° | 120.1° |
| CK7 | CKC | CKB | 121.5° | 119.9° |
| CK7 | CKC | HC12 | 119.7° | 120.1° |
| CK9 | CK8 | HCK8 | 120.5° | 120.0° |
| CK8 | CK9 | CKA | 120.3° | 120.1° |
| CK8 | CK9 | HCK9 | 119.9° | 120.0° |
| CKA | CK9 | HCK9 | 119.8° | 119.9° |
| CK9 | CKA | CKB | 121.6° | 120.3° |
| CK9 | CKA | HC10 | 119.2° | 119.9° |
| CKB | CKA | HC10 | 119.2° | 119.9° |
| CKA | CKB | CKC | 117.8° | 120.1° |
| CKA | CKB | HC11 | 121.3° | 120.0° |
| CKC | CKB | HC11 | 120.8° | 119.9° |
| CKB | CKC | HC12 | 118.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CK2 | CK1 | CK6 | HCK1 | 180.0° | 180.0° |
| CK1 | CK2 | CK3 | CK7 | 179.9° | 179.9° |
| CK1 | CK2 | CK3 | CK4 | 0.2° | 0.4° |
| CK1 | CK2 | CK3 | OK2 | 179.8° | 180.0° |
| CK2 | CK1 | CK6 | CK5 | 0.1° | 0.1° |
| CK2 | CK1 | CK6 | HCK6 | 179.9° | 180.0° |
| CK1 | CK2 | CK7 | CK8 | 115.0° | 60.1° |
| CK1 | CK2 | CK7 | CKC | 64.5° | 120.2° |
| CK6 | CK1 | CK2 | CK3 | 0.1° | 0.1° |
| CK6 | CK1 | CK2 | CK7 | 179.9° | 180.0° |
| CK1 | CK6 | CK5 | CK4 | 0.1° | 0.1° |
| CK1 | CK6 | CK5 | HCK6 | 180.0° | 180.0° |
| CK1 | CK6 | CK5 | HCK5 | 179.9° | 180.0° |
| HCK1 | CK1 | CK2 | CK3 | 179.9° | 179.8° |
| HCK1 | CK1 | CK2 | CK7 | 0.2° | 0.0° |
| HCK1 | CK1 | CK6 | CK5 | 179.9° | 180.0° |
| HCK1 | CK1 | CK6 | HCK6 | 0.1° | 0.0° |
| CK2 | CK3 | CK4 | OK2 | 180.0° | 179.5° |
| CK2 | CK3 | CK4 | CK5 | 0.2° | 0.6° |
| CK2 | CK3 | CK4 | OK1 | 180.0° | 179.8° |
| CK3 | CK2 | CK7 | CK8 | 64.9° | 119.8° |
| CK3 | CK2 | CK7 | CKC | 115.6° | 59.9° |
| CK2 | CK3 | OK2 | HOK2 | 180.0° | 89.9° |
| CK7 | CK2 | CK3 | CK4 | 179.7° | 179.7° |
| CK7 | CK2 | CK3 | OK2 | 0.3° | 0.2° |
| CK2 | CK7 | CK8 | CKC | 179.5° | 179.7° |
| CK2 | CK7 | CK8 | CK9 | 179.6° | 180.0° |
| CK2 | CK7 | CK8 | HCK8 | 0.3° | 0.1° |
| CK2 | CK7 | CKC | CKB | 179.6° | 179.7° |
| CK2 | CK7 | CKC | HC12 | 0.4° | 0.3° |
| CK3 | CK4 | CK5 | OK1 | 179.8° | 179.6° |
| CK3 | CK4 | CK5 | CK6 | 0.1° | 0.4° |
| CK3 | CK4 | CK5 | HCK5 | 179.9° | 179.7° |
| CK3 | CK4 | OK1 | H0K1 | 179.9° | 90.3° |
| CK4 | CK3 | OK2 | HOK2 | 0.1° | 90.5° |
| OK2 | CK3 | CK4 | CK5 | 179.8° | 179.9° |
| OK2 | CK3 | CK4 | OK1 | 0.0° | 0.3° |
| CK4 | CK5 | CK6 | HCK5 | 180.0° | 179.9° |
| CK4 | CK5 | CK6 | HCK6 | 179.9° | 179.9° |
| CK5 | CK4 | OK1 | H0K1 | 0.2° | 90.1° |
| OK1 | CK4 | CK5 | CK6 | 179.9° | 180.0° |
| OK1 | CK4 | CK5 | HCK5 | 0.1° | 0.1° |
| HCK5 | CK5 | CK6 | HCK6 | 0.1° | 0.0° |
| CK7 | CK8 | CK9 | HCK8 | 180.0° | 179.9° |
| CK7 | CK8 | CK9 | CKA | 0.1° | 0.0° |
| CK7 | CK8 | CK9 | HCK9 | 179.9° | 179.9° |
| CK8 | CK7 | CKC | CKB | 0.1° | 0.6° |
| CK8 | CK7 | CKC | HC12 | 179.9° | 179.9° |
| CKC | CK7 | CK8 | CK9 | 0.1° | 0.3° |
| CKC | CK7 | CK8 | HCK8 | 179.9° | 179.8° |
| CK7 | CKC | CKB | CKA | 0.0° | 0.5° |
| CK7 | CKC | CKB | HC12 | 180.0° | 179.4° |
| CK7 | CKC | CKB | HC11 | 180.0° | 179.7° |
| CK8 | CK9 | CKA | HCK9 | 180.0° | 179.9° |
| CK8 | CK9 | CKA | CKB | 0.0° | 0.0° |
| CK8 | CK9 | CKA | HC10 | 179.9° | 180.0° |
| HCK8 | CK8 | CK9 | CKA | 179.9° | 179.9° |
| HCK8 | CK8 | CK9 | HCK9 | 0.1° | 0.0° |
| CK9 | CKA | CKB | HC10 | 180.0° | 180.0° |
| CK9 | CKA | CKB | CKC | 0.0° | 0.2° |
| CK9 | CKA | CKB | HC11 | 180.0° | 180.0° |
| HCK9 | CK9 | CKA | CKB | 180.0° | 179.9° |
| HCK9 | CK9 | CKA | HC10 | 0.1° | 0.1° |
| CKA | CKB | CKC | HC11 | 180.0° | 179.8° |
| CKA | CKB | CKC | HC12 | 180.0° | 179.9° |
| HC10 | CKA | CKB | CKC | 180.0° | 179.7° |
| HC10 | CKA | CKB | HC11 | 0.0° | 0.1° |
| HC11 | CKB | CKC | HC12 | 0.0° | 0.3° |
