4HB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA1 | CA2 | sing | 1.39Å | 1.41Å | Aromatic |
| CA1 | CA6 | doub | 1.39Å | 1.39Å | Aromatic |
| CA1 | CB1 | sing | 1.48Å | 1.41Å | |
| CA2 | CA3 | doub | 1.38Å | 1.39Å | Aromatic |
| CA3 | CA4 | sing | 1.39Å | 1.38Å | Aromatic |
| CA4 | OA4 | sing | 1.36Å | 1.35Å | |
| CA4 | CA5 | doub | 1.39Å | 1.38Å | Aromatic |
| CA5 | CA6 | sing | 1.38Å | 1.39Å | Aromatic |
| CB1 | CB2 | sing | 1.39Å | 1.41Å | Aromatic |
| CB1 | CB6 | doub | 1.39Å | 1.41Å | Aromatic |
| CB2 | CB3 | doub | 1.38Å | 1.39Å | Aromatic |
| CB3 | CB4 | sing | 1.39Å | 1.39Å | Aromatic |
| CB4 | CB5 | doub | 1.39Å | 1.40Å | Aromatic |
| CB4 | OAM | sing | 1.36Å | 1.37Å | |
| CB5 | CB6 | sing | 1.38Å | 1.40Å | Aromatic |
| CA2 | HA2 | sing | 1.08Å | 1.08Å | |
| CA6 | HA6 | sing | 1.08Å | 1.08Å | |
| CA3 | HA3 | sing | 1.08Å | 1.08Å | |
| OA4 | HA4 | sing | 0.97Å | 0.95Å | |
| CA5 | HA5 | sing | 1.08Å | 1.08Å | |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CB6 | HB6 | sing | 1.08Å | 1.08Å | |
| CB3 | HB3 | sing | 1.08Å | 1.08Å | |
| CB5 | HB5 | sing | 1.08Å | 1.08Å | |
| OAM | HAM | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA2 | CA1 | CA6 | 117.1° | 119.9° |
| CA2 | CA1 | CB1 | 122.3° | 120.1° |
| CA1 | CA2 | CA3 | 121.6° | 119.9° |
| CA1 | CA2 | HA2 | 119.2° | 120.0° |
| CA6 | CA1 | CB1 | 120.6° | 120.1° |
| CA1 | CA6 | CA5 | 121.3° | 119.9° |
| CA1 | CA6 | HA6 | 119.4° | 120.0° |
| CA1 | CB1 | CB2 | 120.7° | 120.1° |
| CA1 | CB1 | CB6 | 122.1° | 120.1° |
| CA2 | CA3 | CA4 | 119.6° | 120.1° |
| CA3 | CA2 | HA2 | 119.2° | 120.0° |
| CA2 | CA3 | HA3 | 120.2° | 120.0° |
| CA3 | CA4 | OA4 | 121.0° | 119.9° |
| CA3 | CA4 | CA5 | 119.8° | 120.1° |
| CA4 | CA3 | HA3 | 120.2° | 119.9° |
| OA4 | CA4 | CA5 | 119.2° | 119.9° |
| CA4 | OA4 | HA4 | 109.5° | 114.0° |
| CA4 | CA5 | CA6 | 120.5° | 120.1° |
| CA4 | CA5 | HA5 | 119.7° | 119.9° |
| CA5 | CA6 | HA6 | 119.3° | 120.0° |
| CA6 | CA5 | HA5 | 119.8° | 120.0° |
| CB2 | CB1 | CB6 | 117.2° | 119.9° |
| CB1 | CB2 | CB3 | 121.7° | 119.9° |
| CB1 | CB2 | HB2 | 119.2° | 120.0° |
| CB1 | CB6 | CB5 | 120.9° | 119.9° |
| CB1 | CB6 | HB6 | 119.5° | 120.0° |
| CB2 | CB3 | CB4 | 120.5° | 120.1° |
| CB3 | CB2 | HB2 | 119.1° | 120.0° |
| CB2 | CB3 | HB3 | 119.8° | 120.0° |
| CB3 | CB4 | CB5 | 118.8° | 120.1° |
| CB3 | CB4 | OAM | 119.8° | 119.9° |
| CB4 | CB3 | HB3 | 119.7° | 119.9° |
| CB5 | CB4 | OAM | 121.4° | 119.9° |
| CB4 | CB5 | CB6 | 120.8° | 120.1° |
| CB4 | CB5 | HB5 | 119.6° | 119.9° |
| CB4 | OAM | HAM | 109.5° | 113.9° |
| CB5 | CB6 | HB6 | 119.6° | 120.0° |
| CB6 | CB5 | HB5 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA2 | CA1 | CA6 | CB1 | 179.9° | 179.8° |
| CA1 | CA2 | CA3 | HA2 | 180.0° | 179.9° |
| CA1 | CA2 | CA3 | CA4 | 0.0° | 0.0° |
| CA2 | CA1 | CA6 | CA5 | 0.5° | 0.0° |
| CA2 | CA1 | CB1 | CB2 | 0.5° | 180.0° |
| CA2 | CA1 | CB1 | CB6 | 179.7° | 0.3° |
| CA2 | CA1 | CA6 | HA6 | 179.5° | 180.0° |
| CA1 | CA2 | CA3 | HA3 | 180.0° | 180.0° |
| CA6 | CA1 | CA2 | CA3 | 0.3° | 0.0° |
| CA1 | CA6 | CA5 | CA4 | 0.4° | 0.0° |
| CA1 | CA6 | CA5 | HA6 | 180.0° | 180.0° |
| CA6 | CA1 | CB1 | CB2 | 179.7° | 0.3° |
| CA6 | CA1 | CB1 | CB6 | 0.2° | 179.4° |
| CA6 | CA1 | CA2 | HA2 | 179.6° | 180.0° |
| CA1 | CA6 | CA5 | HA5 | 179.6° | 180.0° |
| CB1 | CA1 | CA2 | CA3 | 179.8° | 179.7° |
| CB1 | CA1 | CA6 | CA5 | 179.6° | 179.7° |
| CA1 | CB1 | CB2 | CB6 | 179.9° | 179.7° |
| CA1 | CB1 | CB2 | CB3 | 179.8° | 179.9° |
| CA1 | CB1 | CB6 | CB5 | 180.0° | 179.7° |
| CB1 | CA1 | CA2 | HA2 | 0.2° | 0.2° |
| CB1 | CA1 | CA6 | HA6 | 0.4° | 0.3° |
| CA1 | CB1 | CB2 | HB2 | 0.1° | 0.0° |
| CA1 | CB1 | CB6 | HB6 | 0.0° | 0.0° |
| CA2 | CA3 | CA4 | HA3 | 180.0° | 180.0° |
| CA2 | CA3 | CA4 | OA4 | 179.8° | 180.0° |
| CA2 | CA3 | CA4 | CA5 | 0.1° | 0.0° |
| CA3 | CA4 | OA4 | CA5 | 179.6° | 179.9° |
| CA3 | CA4 | CA5 | CA6 | 0.0° | 0.0° |
| CA4 | CA3 | CA2 | HA2 | 180.0° | 180.0° |
| CA3 | CA4 | OA4 | HA4 | 180.0° | 90.0° |
| CA3 | CA4 | CA5 | HA5 | 180.0° | 180.0° |
| OA4 | CA4 | CA5 | CA6 | 179.6° | 180.0° |
| OA4 | CA4 | CA3 | HA3 | 0.2° | 0.0° |
| OA4 | CA4 | CA5 | HA5 | 0.4° | 0.1° |
| CA4 | CA5 | CA6 | HA5 | 180.0° | 179.9° |
| CA4 | CA5 | CA6 | HA6 | 179.6° | 180.0° |
| CA5 | CA4 | CA3 | HA3 | 179.9° | 180.0° |
| CA5 | CA4 | OA4 | HA4 | 0.4° | 90.0° |
| CB1 | CB2 | CB3 | HB2 | 180.0° | 180.0° |
| CB1 | CB2 | CB3 | CB4 | 0.4° | 0.0° |
| CB2 | CB1 | CB6 | CB5 | 0.1° | 0.6° |
| CB2 | CB1 | CB6 | HB6 | 179.9° | 179.8° |
| CB1 | CB2 | CB3 | HB3 | 179.5° | 179.9° |
| CB6 | CB1 | CB2 | CB3 | 0.3° | 0.2° |
| CB1 | CB6 | CB5 | CB4 | 0.1° | 0.6° |
| CB1 | CB6 | CB5 | HB6 | 180.0° | 179.7° |
| CB6 | CB1 | CB2 | HB2 | 179.8° | 179.7° |
| CB1 | CB6 | CB5 | HB5 | 179.9° | 179.7° |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 179.9° |
| CB2 | CB3 | CB4 | CB5 | 0.4° | 0.0° |
| CB2 | CB3 | CB4 | OAM | 179.8° | 180.0° |
| CB3 | CB4 | CB5 | OAM | 179.4° | 180.0° |
| CB3 | CB4 | CB5 | CB6 | 0.2° | 0.3° |
| CB4 | CB3 | CB2 | HB2 | 179.6° | 180.0° |
| CB3 | CB4 | CB5 | HB5 | 179.8° | 180.0° |
| CB3 | CB4 | OAM | HAM | 180.0° | 90.0° |
| CB4 | CB5 | CB6 | HB5 | 180.0° | 179.7° |
| CB4 | CB5 | CB6 | HB6 | 179.9° | 179.7° |
| CB5 | CB4 | CB3 | HB3 | 179.6° | 179.9° |
| CB5 | CB4 | OAM | HAM | 0.6° | 90.1° |
| OAM | CB4 | CB5 | CB6 | 179.6° | 179.7° |
| OAM | CB4 | CB3 | HB3 | 0.2° | 0.1° |
| OAM | CB4 | CB5 | HB5 | 0.4° | 0.0° |
| HA2 | CA2 | CA3 | HA3 | 0.0° | 0.0° |
| HA6 | CA6 | CA5 | HA5 | 0.4° | 0.0° |
| HB2 | CB2 | CB3 | HB3 | 0.4° | 0.1° |
| HB6 | CB6 | CB5 | HB5 | 0.1° | 0.0° |
