PBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH | CR | sing | 1.41Å | 1.41Å | Aromatic |
| CH | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| CH | BR14 | sing | 1.89Å | 1.89Å | |
| CG | CD1 | sing | 1.49Å | 1.49Å | Aromatic |
| CG | CD2 | sing | 1.40Å | 1.40Å | Aromatic |
| CG | CR | doub | 1.40Å | 1.40Å | Aromatic |
| CD1 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| CD1 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| CD2 | CE2 | doub | 1.40Å | 1.40Å | Aromatic |
| CE2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| CE2 | BR13 | sing | 1.89Å | 1.89Å | |
| CR | O | sing | 1.36Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | BR19 | sing | 1.88Å | 1.88Å | |
| C8 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | BR18 | sing | 1.89Å | 1.89Å | |
| C9 | BR17 | sing | 1.88Å | 1.88Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 1.00Å | 1.00Å | |
| O | H | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CR | CH | C3 | 121.6° | 121.6° |
| CR | CH | BR14 | 120.2° | 120.2° |
| CH | CR | CG | 118.0° | 118.0° |
| CH | CR | O | 121.1° | 121.1° |
| C3 | CH | BR14 | 118.3° | 118.3° |
| CH | C3 | CE2 | 119.7° | 119.7° |
| CH | C3 | H3 | 120.1° | 120.1° |
| CD1 | CG | CD2 | 117.1° | 117.1° |
| CD1 | CG | CR | 119.4° | 119.4° |
| CG | CD1 | C9 | 131.2° | 131.2° |
| CG | CD1 | N11 | 119.8° | 119.8° |
| CD2 | CG | CR | 120.7° | 120.7° |
| CG | CD2 | CE2 | 120.3° | 120.3° |
| CG | CD2 | HD2 | 119.8° | 119.9° |
| CG | CR | O | 120.9° | 120.9° |
| C9 | CD1 | N11 | 105.9° | 105.9° |
| CD1 | C9 | C8 | 108.1° | 108.1° |
| CD1 | C9 | BR17 | 125.9° | 125.9° |
| CD1 | N11 | C7 | 111.7° | 111.7° |
| CD1 | N11 | H11 | 124.1° | 124.1° |
| CD2 | CE2 | C3 | 119.7° | 119.7° |
| CD2 | CE2 | BR13 | 120.0° | 120.0° |
| CE2 | CD2 | HD2 | 119.9° | 119.8° |
| C3 | CE2 | BR13 | 120.3° | 120.3° |
| CE2 | C3 | H3 | 120.1° | 120.1° |
| CR | O | H | 109.5° | 109.5° |
| C8 | C7 | N11 | 106.6° | 106.6° |
| C8 | C7 | BR19 | 129.3° | 129.3° |
| C7 | C8 | C9 | 107.6° | 107.6° |
| C7 | C8 | BR18 | 125.9° | 125.9° |
| N11 | C7 | BR19 | 124.1° | 124.1° |
| C7 | N11 | H11 | 124.2° | 124.2° |
| C9 | C8 | BR18 | 126.5° | 126.5° |
| C8 | C9 | BR17 | 125.9° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CR | CH | C3 | BR14 | 179.4° | 179.4° |
| CH | CR | CG | CD1 | 163.4° | 163.4° |
| CH | CR | CG | CD2 | 2.9° | 2.9° |
| CH | CR | CG | O | 179.3° | 179.3° |
| CR | CH | C3 | CE2 | 0.7° | 0.7° |
| CR | CH | C3 | H3 | 179.3° | 179.3° |
| CH | CR | O | H | 172.3° | 172.3° |
| C3 | CH | CR | CG | 1.3° | 1.3° |
| CH | C3 | CE2 | CD2 | 1.0° | 1.0° |
| CH | C3 | CE2 | H3 | 180.0° | 180.0° |
| CH | C3 | CE2 | BR13 | 179.2° | 179.2° |
| C3 | CH | CR | O | 178.0° | 178.0° |
| BR14 | CH | CR | CG | 179.3° | 179.3° |
| BR14 | CH | C3 | CE2 | 178.7° | 178.7° |
| BR14 | CH | CR | O | 1.4° | 1.4° |
| BR14 | CH | C3 | H3 | 1.3° | 1.3° |
| CD1 | CG | CD2 | CR | 160.9° | 160.9° |
| CG | CD1 | C9 | N11 | 159.7° | 159.7° |
| CD1 | CG | CD2 | CE2 | 163.6° | 163.6° |
| CD1 | CG | CR | O | 15.8° | 15.8° |
| CG | CD1 | N11 | C7 | 164.4° | 164.4° |
| CG | CD1 | C9 | C8 | 161.5° | 161.5° |
| CG | CD1 | C9 | BR17 | 15.2° | 15.2° |
| CD1 | CG | CD2 | HD2 | 16.4° | 16.4° |
| CG | CD1 | N11 | H11 | 15.5° | 15.5° |
| CD2 | CG | CD1 | C9 | 16.5° | 16.5° |
| CD2 | CG | CD1 | N11 | 140.8° | 140.8° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | C3 | 0.6° | 0.6° |
| CG | CD2 | CE2 | BR13 | 179.2° | 179.2° |
| CD2 | CG | CR | O | 176.3° | 176.3° |
| CR | CG | CD1 | C9 | 177.7° | 177.7° |
| CR | CG | CD1 | N11 | 20.4° | 20.4° |
| CR | CG | CD2 | CE2 | 2.6° | 2.6° |
| CR | CG | CD2 | HD2 | 177.4° | 177.4° |
| CG | CR | O | H | 8.5° | 8.5° |
| CD1 | C9 | C8 | C7 | 1.1° | 1.1° |
| C9 | CD1 | N11 | C7 | 2.0° | 2.0° |
| CD1 | C9 | C8 | BR17 | 176.7° | 176.7° |
| CD1 | C9 | C8 | BR18 | 179.9° | 179.9° |
| C9 | CD1 | N11 | H11 | 178.0° | 178.0° |
| CD1 | N11 | C7 | C8 | 1.3° | 1.3° |
| CD1 | N11 | C7 | H11 | 180.0° | 180.0° |
| CD1 | N11 | C7 | BR19 | 179.4° | 179.4° |
| N11 | CD1 | C9 | C8 | 1.8° | 1.8° |
| N11 | CD1 | C9 | BR17 | 174.9° | 174.9° |
| CD2 | CE2 | C3 | BR13 | 179.8° | 179.8° |
| CD2 | CE2 | C3 | H3 | 178.9° | 178.9° |
| C3 | CE2 | CD2 | HD2 | 179.4° | 179.4° |
| BR13 | CE2 | C3 | H3 | 0.9° | 0.9° |
| BR13 | CE2 | CD2 | HD2 | 0.8° | 0.8° |
| C8 | C7 | N11 | BR19 | 179.3° | 179.3° |
| C7 | C8 | C9 | BR18 | 178.8° | 178.8° |
| C7 | C8 | C9 | BR17 | 175.6° | 175.6° |
| C8 | C7 | N11 | H11 | 178.7° | 178.7° |
| N11 | C7 | C8 | C9 | 0.1° | 0.1° |
| N11 | C7 | C8 | BR18 | 178.7° | 178.7° |
| BR19 | C7 | C8 | C9 | 179.4° | 179.4° |
| BR19 | C7 | C8 | BR18 | 0.6° | 0.6° |
| BR19 | C7 | N11 | H11 | 0.7° | 0.7° |
| BR18 | C8 | C9 | BR17 | 3.2° | 3.2° |
