HPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB3 | CB2 | sing | 1.38Å | 1.39Å | Aromatic |
| CB3 | CB4 | doub | 1.38Å | 1.40Å | Aromatic |
| CB3 | HB3 | sing | 1.08Å | 1.08Å | |
| CB4 | CB5 | sing | 1.38Å | 1.38Å | Aromatic |
| CB4 | HB4 | sing | 1.08Å | 1.08Å | |
| CB5 | CB6 | doub | 1.38Å | 1.39Å | Aromatic |
| CB5 | HB5 | sing | 1.08Å | 1.08Å | |
| CB6 | CB1 | sing | 1.40Å | 1.40Å | Aromatic |
| CB6 | HB6 | sing | 1.08Å | 1.08Å | |
| CB1 | CA6 | sing | 1.47Å | 1.51Å | |
| CB1 | CB2 | doub | 1.40Å | 1.40Å | Aromatic |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CA6 | OA4 | doub | 1.21Å | 1.23Å | |
| CA6 | CA5 | sing | 1.51Å | 1.52Å | |
| CA5 | CA4 | sing | 1.51Å | 1.51Å | |
| CA5 | HA51 | sing | 1.09Å | 1.10Å | |
| CA5 | HA52 | sing | 1.09Å | 1.10Å | |
| CA4 | CA3 | doub | 1.34Å | 1.33Å | |
| CA4 | HA4 | sing | 1.08Å | 1.08Å | |
| CA3 | CA2 | sing | 1.46Å | 1.47Å | |
| CA3 | HA3 | sing | 1.08Å | 1.08Å | |
| CA2 | CA1 | sing | 1.50Å | 1.47Å | |
| CA2 | OA3 | doub | 1.21Å | 1.24Å | |
| CA1 | OA1 | doub | 1.22Å | 1.25Å | |
| CA1 | OA2 | sing | 1.22Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB2 | CB3 | CB4 | 120.6° | 120.2° |
| CB2 | CB3 | HB3 | 119.7° | 119.8° |
| CB3 | CB2 | CB1 | 119.4° | 119.8° |
| CB3 | CB2 | HB2 | 120.3° | 120.1° |
| CB4 | CB3 | HB3 | 119.7° | 120.0° |
| CB3 | CB4 | CB5 | 120.3° | 120.4° |
| CB3 | CB4 | HB4 | 119.9° | 119.8° |
| CB5 | CB4 | HB4 | 119.9° | 119.8° |
| CB4 | CB5 | CB6 | 119.7° | 120.2° |
| CB4 | CB5 | HB5 | 120.2° | 119.9° |
| CB6 | CB5 | HB5 | 120.2° | 119.9° |
| CB5 | CB6 | CB1 | 120.4° | 119.8° |
| CB5 | CB6 | HB6 | 119.8° | 120.1° |
| CB1 | CB6 | HB6 | 119.8° | 120.1° |
| CB6 | CB1 | CA6 | 120.0° | 120.2° |
| CB6 | CB1 | CB2 | 119.7° | 119.7° |
| CA6 | CB1 | CB2 | 120.3° | 120.2° |
| CB1 | CA6 | OA4 | 118.8° | 120.0° |
| CB1 | CA6 | CA5 | 116.6° | 120.0° |
| CB1 | CB2 | HB2 | 120.3° | 120.1° |
| OA4 | CA6 | CA5 | 124.6° | 120.0° |
| CA6 | CA5 | CA4 | 116.4° | 109.5° |
| CA6 | CA5 | HA51 | 107.2° | 109.5° |
| CA6 | CA5 | HA52 | 105.6° | 109.4° |
| CA4 | CA5 | HA51 | 107.2° | 109.5° |
| CA4 | CA5 | HA52 | 105.6° | 109.5° |
| CA5 | CA4 | CA3 | 119.8° | 120.0° |
| CA5 | CA4 | HA4 | 120.1° | 120.0° |
| HA51 | CA5 | HA52 | 115.1° | 109.5° |
| CA3 | CA4 | HA4 | 120.1° | 120.0° |
| CA4 | CA3 | CA2 | 120.1° | 120.0° |
| CA4 | CA3 | HA3 | 120.0° | 120.0° |
| CA2 | CA3 | HA3 | 120.0° | 120.0° |
| CA3 | CA2 | CA1 | 116.1° | 120.0° |
| CA3 | CA2 | OA3 | 122.0° | 120.1° |
| CA1 | CA2 | OA3 | 121.9° | 119.9° |
| CA2 | CA1 | OA1 | 118.4° | 120.0° |
| CA2 | CA1 | OA2 | 119.8° | 120.0° |
| OA1 | CA1 | OA2 | 121.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 179.7° |
| CB2 | CB3 | CB4 | CB5 | 0.4° | 0.0° |
| CB2 | CB3 | CB4 | HB4 | 179.6° | 180.0° |
| CB3 | CB2 | CB1 | CB6 | 0.4° | 0.1° |
| CB3 | CB2 | CB1 | CA6 | 179.9° | 180.0° |
| CB3 | CB2 | CB1 | HB2 | 180.0° | 179.9° |
| CB3 | CB4 | CB5 | HB4 | 180.0° | 180.0° |
| CB3 | CB4 | CB5 | CB6 | 1.6° | 0.0° |
| CB3 | CB4 | CB5 | HB5 | 178.4° | 180.0° |
| CB4 | CB3 | CB2 | CB1 | 0.2° | 0.1° |
| CB4 | CB3 | CB2 | HB2 | 179.8° | 180.0° |
| HB3 | CB3 | CB4 | CB5 | 179.5° | 179.8° |
| HB3 | CB3 | CB4 | HB4 | 0.5° | 0.3° |
| HB3 | CB3 | CB2 | CB1 | 179.8° | 179.8° |
| HB3 | CB3 | CB2 | HB2 | 0.2° | 0.2° |
| CB4 | CB5 | CB6 | HB5 | 180.0° | 180.0° |
| CB4 | CB5 | CB6 | CB1 | 2.2° | 0.0° |
| CB4 | CB5 | CB6 | HB6 | 177.8° | 180.0° |
| HB4 | CB4 | CB5 | CB6 | 178.4° | 180.0° |
| HB4 | CB4 | CB5 | HB5 | 1.6° | 0.0° |
| CB5 | CB6 | CB1 | HB6 | 180.0° | 180.0° |
| CB5 | CB6 | CB1 | CA6 | 178.9° | 180.0° |
| CB5 | CB6 | CB1 | CB2 | 1.6° | 0.0° |
| HB5 | CB5 | CB6 | CB1 | 177.8° | 180.0° |
| HB5 | CB5 | CB6 | HB6 | 2.2° | 0.0° |
| CB6 | CB1 | CA6 | CB2 | 179.5° | 180.0° |
| CB6 | CB1 | CB2 | HB2 | 179.6° | 180.0° |
| CB6 | CB1 | CA6 | OA4 | 148.1° | 0.0° |
| CB6 | CB1 | CA6 | CA5 | 29.9° | 180.0° |
| HB6 | CB6 | CB1 | CA6 | 1.1° | 0.0° |
| HB6 | CB6 | CB1 | CB2 | 178.4° | 180.0° |
| CA6 | CB1 | CB2 | HB2 | 0.1° | 0.0° |
| CB1 | CA6 | OA4 | CA5 | 177.8° | 180.0° |
| CB1 | CA6 | CA5 | CA4 | 152.6° | 180.0° |
| CB1 | CA6 | CA5 | HA51 | 87.4° | 60.0° |
| CB1 | CA6 | CA5 | HA52 | 35.8° | 60.0° |
| CB2 | CB1 | CA6 | OA4 | 32.4° | 180.0° |
| CB2 | CB1 | CA6 | CA5 | 149.6° | 0.0° |
| OA4 | CA6 | CA5 | CA4 | 25.3° | 0.0° |
| OA4 | CA6 | CA5 | HA51 | 94.7° | 120.1° |
| OA4 | CA6 | CA5 | HA52 | 142.1° | 120.0° |
| CA6 | CA5 | CA4 | HA51 | 120.0° | 120.0° |
| CA6 | CA5 | CA4 | HA52 | 116.8° | 120.0° |
| CA6 | CA5 | HA51 | HA52 | 117.2° | 119.9° |
| CA6 | CA5 | CA4 | CA3 | 63.6° | 125.0° |
| CA6 | CA5 | CA4 | HA4 | 116.4° | 54.9° |
| CA4 | CA5 | HA51 | HA52 | 117.1° | 120.0° |
| CA5 | CA4 | CA3 | HA4 | 180.0° | 179.9° |
| CA5 | CA4 | CA3 | CA2 | 179.9° | 180.0° |
| CA5 | CA4 | CA3 | HA3 | 0.1° | 0.1° |
| HA51 | CA5 | CA4 | CA3 | 56.4° | 5.0° |
| HA51 | CA5 | CA4 | HA4 | 123.6° | 175.0° |
| HA52 | CA5 | CA4 | CA3 | 179.6° | 115.1° |
| HA52 | CA5 | CA4 | HA4 | 0.4° | 65.0° |
| CA4 | CA3 | CA2 | HA3 | 180.0° | 179.9° |
| CA4 | CA3 | CA2 | CA1 | 172.5° | 180.0° |
| CA4 | CA3 | CA2 | OA3 | 6.1° | 0.1° |
| HA4 | CA4 | CA3 | CA2 | 0.1° | 0.1° |
| HA4 | CA4 | CA3 | HA3 | 179.9° | NaN° |
| CA3 | CA2 | CA1 | OA3 | 178.6° | 180.0° |
| CA3 | CA2 | CA1 | OA1 | 2.7° | 180.0° |
| CA3 | CA2 | CA1 | OA2 | 178.8° | 0.0° |
| HA3 | CA3 | CA2 | CA1 | 7.5° | 0.0° |
| HA3 | CA3 | CA2 | OA3 | 173.8° | 180.0° |
| CA2 | CA1 | OA1 | OA2 | 178.4° | 180.0° |
| OA3 | CA2 | CA1 | OA1 | 175.9° | 0.0° |
| OA3 | CA2 | CA1 | OA2 | 2.5° | 179.9° |
