HPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB3 | CB4 | sing | 1.38Å | 1.39Å | Aromatic |
| CB3 | CB2 | doub | 1.38Å | 1.39Å | Aromatic |
| CB3 | HB3 | sing | 1.08Å | 1.08Å | |
| CB4 | CB5 | doub | 1.38Å | 1.40Å | Aromatic |
| CB4 | HB4 | sing | 1.08Å | 1.08Å | |
| CB5 | CB6 | sing | 1.38Å | 1.39Å | Aromatic |
| CB5 | HB5 | sing | 1.08Å | 1.08Å | |
| CB6 | CB1 | doub | 1.40Å | 1.39Å | Aromatic |
| CB6 | HB6 | sing | 1.08Å | 1.08Å | |
| CB1 | CB2 | sing | 1.40Å | 1.39Å | Aromatic |
| CB1 | CA6 | sing | 1.48Å | 1.50Å | |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CA6 | OA4 | doub | 1.22Å | 1.22Å | |
| CA6 | CA5 | sing | 1.46Å | 1.47Å | |
| CA5 | CA4 | doub | 1.36Å | 1.33Å | |
| CA5 | HA5 | sing | 1.08Å | 1.08Å | |
| CA4 | CA3 | sing | 1.41Å | 1.47Å | |
| CA4 | HA4 | sing | 1.08Å | 1.08Å | |
| CA3 | CA2 | doub | 1.36Å | 1.34Å | |
| CA3 | H1 | sing | 1.08Å | 1.08Å | |
| CA2 | OA3 | sing | 1.36Å | 1.33Å | |
| CA2 | CA1 | sing | 1.47Å | 1.44Å | |
| OA3 | HA3 | sing | 0.97Å | 0.95Å | |
| CA1 | OA2 | sing | 1.35Å | 1.25Å | |
| CA1 | OA1 | doub | 1.21Å | 1.25Å | |
| OA2 | HA2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB4 | CB3 | CB2 | 120.0° | 120.1° |
| CB4 | CB3 | HB3 | 120.0° | 119.9° |
| CB3 | CB4 | CB5 | 120.0° | 120.3° |
| CB3 | CB4 | HB4 | 120.0° | 119.9° |
| CB2 | CB3 | HB3 | 120.0° | 119.9° |
| CB3 | CB2 | CB1 | 120.1° | 119.9° |
| CB3 | CB2 | HB2 | 119.9° | 120.1° |
| CB5 | CB4 | HB4 | 120.0° | 119.8° |
| CB4 | CB5 | CB6 | 119.7° | 120.2° |
| CB4 | CB5 | HB5 | 120.2° | 120.0° |
| CB6 | CB5 | HB5 | 120.1° | 119.9° |
| CB5 | CB6 | CB1 | 120.3° | 119.8° |
| CB5 | CB6 | HB6 | 119.8° | 120.1° |
| CB1 | CB6 | HB6 | 119.8° | 120.1° |
| CB6 | CB1 | CB2 | 119.9° | 119.7° |
| CB6 | CB1 | CA6 | 120.5° | 120.2° |
| CB2 | CB1 | CA6 | 119.6° | 120.2° |
| CB1 | CB2 | HB2 | 119.9° | 120.1° |
| CB1 | CA6 | OA4 | 119.1° | 120.0° |
| CB1 | CA6 | CA5 | 121.6° | 120.0° |
| OA4 | CA6 | CA5 | 119.3° | 120.0° |
| CA6 | CA5 | CA4 | 117.3° | 120.0° |
| CA6 | CA5 | HA5 | 121.3° | 120.0° |
| CA4 | CA5 | HA5 | 121.4° | 120.0° |
| CA5 | CA4 | CA3 | 121.7° | 120.0° |
| CA5 | CA4 | HA4 | 119.2° | 120.0° |
| CA3 | CA4 | HA4 | 119.1° | 120.0° |
| CA4 | CA3 | CA2 | 121.3° | 120.0° |
| CA4 | CA3 | H1 | 119.3° | 120.0° |
| CA2 | CA3 | H1 | 119.3° | 120.0° |
| CA3 | CA2 | OA3 | 123.5° | 120.0° |
| CA3 | CA2 | CA1 | 118.7° | 120.0° |
| OA3 | CA2 | CA1 | 117.8° | 120.0° |
| CA2 | OA3 | HA3 | 109.5° | 114.0° |
| CA2 | CA1 | OA2 | 117.9° | 120.0° |
| CA2 | CA1 | OA1 | 118.7° | 120.0° |
| OA2 | CA1 | OA1 | 123.4° | 120.0° |
| CA1 | OA2 | HA2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB4 | CB3 | CB2 | HB3 | 180.0° | 179.7° |
| CB3 | CB4 | CB5 | HB4 | 180.0° | 180.0° |
| CB3 | CB4 | CB5 | CB6 | 0.4° | 0.0° |
| CB3 | CB4 | CB5 | HB5 | 179.6° | 180.0° |
| CB4 | CB3 | CB2 | CB1 | 0.1° | 0.1° |
| CB4 | CB3 | CB2 | HB2 | 180.0° | 180.0° |
| CB2 | CB3 | CB4 | CB5 | 0.2° | 0.1° |
| CB2 | CB3 | CB4 | HB4 | 179.8° | 180.0° |
| CB3 | CB2 | CB1 | CB6 | 0.1° | 0.0° |
| CB3 | CB2 | CB1 | HB2 | 180.0° | 180.0° |
| CB3 | CB2 | CB1 | CA6 | 179.6° | 180.0° |
| HB3 | CB3 | CB4 | CB5 | 179.8° | 179.8° |
| HB3 | CB3 | CB4 | HB4 | 0.2° | 0.3° |
| HB3 | CB3 | CB2 | CB1 | 179.9° | 179.8° |
| HB3 | CB3 | CB2 | HB2 | 0.0° | 0.3° |
| CB4 | CB5 | CB6 | HB5 | 180.0° | 180.0° |
| CB4 | CB5 | CB6 | CB1 | 0.3° | 0.0° |
| CB4 | CB5 | CB6 | HB6 | 179.7° | 180.0° |
| HB4 | CB4 | CB5 | CB6 | 179.7° | 180.0° |
| HB4 | CB4 | CB5 | HB5 | 0.3° | 0.0° |
| CB5 | CB6 | CB1 | HB6 | 180.0° | 180.0° |
| CB5 | CB6 | CB1 | CB2 | 0.0° | 0.0° |
| CB5 | CB6 | CB1 | CA6 | 179.4° | 180.0° |
| HB5 | CB5 | CB6 | CB1 | 179.7° | 180.0° |
| HB5 | CB5 | CB6 | HB6 | 0.3° | 0.0° |
| CB6 | CB1 | CB2 | CA6 | 179.4° | 180.0° |
| CB6 | CB1 | CB2 | HB2 | 179.9° | 180.0° |
| CB6 | CB1 | CA6 | OA4 | 157.3° | 0.0° |
| CB6 | CB1 | CA6 | CA5 | 22.3° | 180.0° |
| HB6 | CB6 | CB1 | CB2 | 180.0° | 180.0° |
| HB6 | CB6 | CB1 | CA6 | 0.6° | 0.0° |
| CB2 | CB1 | CA6 | OA4 | 22.1° | 180.0° |
| CB2 | CB1 | CA6 | CA5 | 158.3° | 0.0° |
| CA6 | CB1 | CB2 | HB2 | 0.5° | 0.0° |
| CB1 | CA6 | OA4 | CA5 | 179.6° | 180.0° |
| CB1 | CA6 | CA5 | CA4 | 139.1° | 180.0° |
| CB1 | CA6 | CA5 | HA5 | 40.9° | 0.0° |
| OA4 | CA6 | CA5 | CA4 | 40.5° | 0.0° |
| OA4 | CA6 | CA5 | HA5 | 139.5° | 180.0° |
| CA6 | CA5 | CA4 | HA5 | 180.0° | 180.0° |
| CA6 | CA5 | CA4 | CA3 | 179.1° | 180.0° |
| CA6 | CA5 | CA4 | HA4 | 0.9° | 0.0° |
| CA5 | CA4 | CA3 | HA4 | 180.0° | 180.0° |
| CA5 | CA4 | CA3 | CA2 | 164.1° | 180.0° |
| CA5 | CA4 | CA3 | H1 | 15.9° | 0.0° |
| HA5 | CA5 | CA4 | CA3 | 0.9° | 0.0° |
| HA5 | CA5 | CA4 | HA4 | 179.1° | 180.0° |
| CA4 | CA3 | CA2 | H1 | 180.0° | 180.0° |
| CA4 | CA3 | CA2 | OA3 | 1.0° | 0.0° |
| CA4 | CA3 | CA2 | CA1 | 179.1° | 180.0° |
| HA4 | CA4 | CA3 | CA2 | 15.9° | 0.0° |
| HA4 | CA4 | CA3 | H1 | 164.1° | 180.0° |
| CA3 | CA2 | OA3 | CA1 | 180.0° | 180.0° |
| CA3 | CA2 | OA3 | HA3 | 32.9° | 180.0° |
| CA3 | CA2 | CA1 | OA2 | 11.1° | 180.0° |
| CA3 | CA2 | CA1 | OA1 | 168.3° | 0.0° |
| H1 | CA3 | CA2 | OA3 | 179.0° | 180.0° |
| H1 | CA3 | CA2 | CA1 | 0.9° | 0.0° |
| OA3 | CA2 | CA1 | OA2 | 168.9° | 0.0° |
| OA3 | CA2 | CA1 | OA1 | 11.8° | 180.0° |
| CA1 | CA2 | OA3 | HA3 | 147.1° | 0.0° |
| CA2 | CA1 | OA2 | OA1 | 179.4° | 180.0° |
| CA2 | CA1 | OA2 | HA2 | 179.4° | 180.0° |
| OA1 | CA1 | OA2 | HA2 | 0.0° | 0.0° |
