1PB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CP | CO | doub | 1.38Å | 1.39Å | Aromatic |
| CP | CQ | sing | 1.38Å | 1.39Å | Aromatic |
| CP | HP | sing | 1.08Å | 1.06Å | |
| CA | CB | doub | 1.32Å | 1.39Å | |
| CA | CG | sing | 1.48Å | 1.51Å | |
| CA | HA | sing | 1.08Å | 1.06Å | |
| CB | CC | sing | 1.51Å | 1.52Å | |
| CB | HB | sing | 1.08Å | 1.06Å | |
| CC | CD | sing | 1.53Å | 1.39Å | |
| CC | HCC1 | sing | 1.09Å | 1.10Å | |
| CC | HCC2 | sing | 1.09Å | 1.10Å | |
| CD | C1 | sing | 1.51Å | 1.52Å | |
| CD | HDC1 | sing | 1.09Å | 1.10Å | |
| CD | HDC2 | sing | 1.09Å | 1.10Å | |
| CG | CH | doub | 1.40Å | 1.40Å | Aromatic |
| CG | CL | sing | 1.39Å | 1.39Å | Aromatic |
| CH | CI | sing | 1.38Å | 1.40Å | Aromatic |
| CH | HH | sing | 1.08Å | 1.06Å | |
| CI | CJ | doub | 1.38Å | 1.39Å | Aromatic |
| CI | HI | sing | 1.08Å | 1.06Å | |
| C1 | CN | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | CR | sing | 1.38Å | 1.40Å | Aromatic |
| CJ | CK | sing | 1.38Å | 1.40Å | Aromatic |
| CJ | HJ | sing | 1.08Å | 1.06Å | |
| CK | CL | doub | 1.38Å | 1.39Å | Aromatic |
| CK | HK | sing | 1.08Å | 1.06Å | |
| CL | HL | sing | 1.08Å | 1.06Å | |
| CN | CO | sing | 1.38Å | 1.39Å | Aromatic |
| CN | HN | sing | 1.08Å | 1.06Å | |
| CO | HO | sing | 1.08Å | 1.06Å | |
| CQ | CR | doub | 1.38Å | 1.40Å | Aromatic |
| CQ | HQ | sing | 1.08Å | 1.06Å | |
| CR | HR | sing | 1.08Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CO | CP | CQ | 119.9° | 120.0° |
| CO | CP | HP | 120.1° | 120.0° |
| CP | CO | CN | 120.2° | 120.0° |
| CP | CO | HO | 119.9° | 120.0° |
| CQ | CP | HP | 120.1° | 120.0° |
| CP | CQ | CR | 120.2° | 120.0° |
| CP | CQ | HQ | 119.9° | 120.0° |
| CB | CA | CG | 121.1° | 120.1° |
| CB | CA | HA | 119.5° | 119.9° |
| CA | CB | CC | 119.4° | 120.0° |
| CA | CB | HB | 120.3° | 119.9° |
| CG | CA | HA | 119.5° | 120.0° |
| CA | CG | CH | 120.9° | 120.2° |
| CA | CG | CL | 119.4° | 120.1° |
| CC | CB | HB | 120.3° | 120.0° |
| CB | CC | CD | 119.7° | 109.5° |
| CB | CC | HCC1 | 106.9° | 109.5° |
| CB | CC | HCC2 | 103.5° | 109.5° |
| CD | CC | HCC1 | 106.8° | 109.5° |
| CD | CC | HCC2 | 103.5° | 109.4° |
| CC | CD | C1 | 121.9° | 109.5° |
| CC | CD | HDC1 | 106.3° | 109.4° |
| CC | CD | HDC2 | 102.2° | 109.5° |
| HCC1 | CC | HCC2 | 117.1° | 109.5° |
| C1 | CD | HDC1 | 106.3° | 109.5° |
| C1 | CD | HDC2 | 102.2° | 109.5° |
| CD | C1 | CN | 119.0° | 120.0° |
| CD | C1 | CR | 121.2° | 120.0° |
| HDC1 | CD | HDC2 | 118.9° | 109.4° |
| CH | CG | CL | 119.8° | 119.7° |
| CG | CH | CI | 120.4° | 119.9° |
| CG | CH | HH | 119.8° | 120.1° |
| CG | CL | CK | 119.8° | 119.9° |
| CG | CL | HL | 120.1° | 120.1° |
| CI | CH | HH | 119.8° | 120.1° |
| CH | CI | CJ | 119.8° | 120.1° |
| CH | CI | HI | 120.1° | 119.9° |
| CJ | CI | HI | 120.1° | 120.0° |
| CI | CJ | CK | 119.8° | 120.3° |
| CI | CJ | HJ | 120.1° | 119.8° |
| CN | C1 | CR | 119.7° | 120.0° |
| C1 | CN | CO | 120.1° | 120.0° |
| C1 | CN | HN | 119.9° | 120.0° |
| C1 | CR | CQ | 119.9° | 120.0° |
| C1 | CR | HR | 120.1° | 120.0° |
| CK | CJ | HJ | 120.1° | 119.8° |
| CJ | CK | CL | 120.5° | 120.1° |
| CJ | CK | HK | 119.7° | 120.0° |
| CL | CK | HK | 119.8° | 119.9° |
| CK | CL | HL | 120.1° | 120.1° |
| CO | CN | HN | 119.9° | 120.0° |
| CN | CO | HO | 119.9° | 120.0° |
| CR | CQ | HQ | 119.9° | 120.0° |
| CQ | CR | HR | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CO | CP | CQ | HP | 180.0° | 179.9° |
| CP | CO | CN | C1 | 0.3° | 0.5° |
| CP | CO | CN | HO | 180.0° | 179.8° |
| CP | CO | CN | HN | 179.8° | 180.0° |
| CO | CP | CQ | CR | 0.3° | 0.1° |
| CO | CP | CQ | HQ | 179.7° | 180.0° |
| CP | CQ | CR | C1 | 0.3° | 0.1° |
| CQ | CP | CO | CN | 0.3° | 0.3° |
| CQ | CP | CO | HO | 179.7° | 179.9° |
| CP | CQ | CR | HQ | 180.0° | 180.0° |
| CP | CQ | CR | HR | 179.7° | 180.0° |
| HP | CP | CO | CN | 179.7° | 179.8° |
| HP | CP | CO | HO | 0.3° | 0.0° |
| HP | CP | CQ | CR | 179.7° | 180.0° |
| HP | CP | CQ | HQ | 0.3° | 0.1° |
| CB | CA | CG | HA | 180.0° | 180.0° |
| CA | CB | CC | HB | 180.0° | 179.9° |
| CA | CB | CC | CD | 170.0° | 120.1° |
| CA | CB | CC | HCC1 | 48.5° | 0.1° |
| CA | CB | CC | HCC2 | 75.7° | 120.0° |
| CB | CA | CG | CH | 42.3° | 180.0° |
| CB | CA | CG | CL | 138.2° | 0.3° |
| CG | CA | CB | CC | 179.7° | 180.0° |
| CG | CA | CB | HB | 0.3° | 0.1° |
| CA | CG | CH | CL | 179.5° | 179.7° |
| CA | CG | CH | CI | 179.8° | 180.0° |
| CA | CG | CH | HH | 0.2° | 0.0° |
| CA | CG | CL | CK | 180.0° | 179.7° |
| CA | CG | CL | HL | 0.0° | 0.3° |
| HA | CA | CB | CC | 0.3° | 0.1° |
| HA | CA | CB | HB | 179.7° | 179.9° |
| HA | CA | CG | CH | 137.7° | 0.0° |
| HA | CA | CG | CL | 41.8° | 179.7° |
| CB | CC | CD | HCC1 | 121.5° | 120.0° |
| CB | CC | CD | HCC2 | 114.3° | 120.0° |
| CB | CC | HCC1 | HCC2 | 115.4° | 120.0° |
| CB | CC | CD | C1 | 151.8° | 180.0° |
| CB | CC | CD | HDC1 | 86.4° | 59.9° |
| CB | CC | CD | HDC2 | 38.9° | 59.9° |
| HB | CB | CC | CD | 10.0° | 60.0° |
| HB | CB | CC | HCC1 | 131.5° | 179.9° |
| HB | CB | CC | HCC2 | 104.3° | 59.9° |
| CD | CC | HCC1 | HCC2 | 115.4° | 120.0° |
| CC | CD | C1 | HDC1 | 121.7° | 120.0° |
| CC | CD | C1 | HDC2 | 112.9° | 120.1° |
| CC | CD | HDC1 | HDC2 | 114.4° | 120.0° |
| CC | CD | C1 | CN | 166.7° | 90.4° |
| CC | CD | C1 | CR | 13.5° | 90.0° |
| HCC1 | CC | CD | C1 | 30.4° | 60.0° |
| HCC1 | CC | CD | HDC1 | 152.1° | 60.1° |
| HCC1 | CC | CD | HDC2 | 82.5° | 180.0° |
| HCC2 | CC | CD | C1 | 93.8° | 60.0° |
| HCC2 | CC | CD | HDC1 | 27.9° | 179.9° |
| HCC2 | CC | CD | HDC2 | 153.3° | 60.0° |
| C1 | CD | HDC1 | HDC2 | 114.4° | 120.0° |
| CD | C1 | CN | CR | 179.8° | 179.6° |
| CD | C1 | CN | CO | 180.0° | 179.8° |
| CD | C1 | CN | HN | 0.0° | 0.3° |
| CD | C1 | CR | CQ | 180.0° | 180.0° |
| CD | C1 | CR | HR | 0.0° | 0.1° |
| HDC1 | CD | C1 | CN | 44.9° | 149.6° |
| HDC1 | CD | C1 | CR | 135.2° | 30.0° |
| HDC2 | CD | C1 | CN | 80.4° | 29.7° |
| HDC2 | CD | C1 | CR | 99.4° | 149.9° |
| CG | CH | CI | HH | 180.0° | 180.0° |
| CG | CH | CI | CJ | 0.0° | 0.0° |
| CG | CH | CI | HI | 180.0° | 180.0° |
| CH | CG | CL | CK | 0.4° | 0.6° |
| CH | CG | CL | HL | 179.5° | 180.0° |
| CL | CG | CH | CI | 0.3° | 0.3° |
| CL | CG | CH | HH | 179.7° | 179.7° |
| CG | CL | CK | CJ | 0.3° | 0.6° |
| CG | CL | CK | HL | 180.0° | 179.4° |
| CG | CL | CK | HK | 179.7° | 179.6° |
| CH | CI | CJ | HI | 180.0° | 180.0° |
| CH | CI | CJ | CK | 0.2° | 0.0° |
| CH | CI | CJ | HJ | 179.8° | 180.0° |
| HH | CH | CI | CJ | 180.0° | 180.0° |
| HH | CH | CI | HI | 0.0° | 0.0° |
| CI | CJ | CK | HJ | 180.0° | 179.9° |
| CI | CJ | CK | CL | 0.0° | 0.3° |
| CI | CJ | CK | HK | 180.0° | 179.9° |
| HI | CI | CJ | CK | 179.8° | 180.0° |
| HI | CI | CJ | HJ | 0.2° | 0.0° |
| C1 | CN | CO | HN | 180.0° | 179.5° |
| C1 | CN | CO | HO | 179.8° | 179.7° |
| CN | C1 | CR | CQ | 0.2° | 0.4° |
| CN | C1 | CR | HR | 179.8° | 179.7° |
| CR | C1 | CN | CO | 0.2° | 0.6° |
| CR | C1 | CN | HN | 179.8° | 179.9° |
| C1 | CR | CQ | HR | 180.0° | 179.9° |
| C1 | CR | CQ | HQ | 179.8° | 179.9° |
| CJ | CK | CL | HK | 180.0° | 179.8° |
| CJ | CK | CL | HL | 179.7° | 180.0° |
| HJ | CJ | CK | CL | 179.9° | 179.8° |
| HJ | CJ | CK | HK | 0.1° | 0.0° |
| HK | CK | CL | HL | 0.3° | 0.2° |
| HN | CN | CO | HO | 0.2° | 0.2° |
| HQ | CQ | CR | HR | 0.3° | 0.0° |
