B0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CE2 | CZ1 | doub | 1.38Å | 1.38Å | Aromatic |
| CE2 | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| CZ1 | CE1 | sing | 1.39Å | 1.38Å | Aromatic |
| CZ2 | CE4 | doub | 1.38Å | 1.38Å | Aromatic |
| CZ2 | CE3 | sing | 1.39Å | 1.38Å | Aromatic |
| CE4 | CD4 | sing | 1.38Å | 1.38Å | Aromatic |
| CD2 | CG1 | doub | 1.38Å | 1.38Å | Aromatic |
| CE1 | CE3 | sing | 1.48Å | 1.39Å | |
| CE1 | CD1 | doub | 1.39Å | 1.38Å | Aromatic |
| CE3 | CD3 | doub | 1.39Å | 1.38Å | Aromatic |
| CD4 | CG2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD3 | CG2 | sing | 1.38Å | 1.38Å | Aromatic |
| CG2 | CB2 | sing | 1.51Å | 1.50Å | |
| CG1 | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| CG1 | CB1 | sing | 1.51Å | 1.50Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CB1 | H1 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ1 | HZ1 | sing | 1.08Å | 1.08Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| CB2 | H2 | sing | 1.09Å | 1.10Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CD3 | HD3 | sing | 1.08Å | 1.08Å | |
| CD4 | HD4 | sing | 1.08Å | 1.08Å | |
| CE4 | HE4 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CZ1 | CE2 | CD2 | 119.9° | 120.1° |
| CE2 | CZ1 | CE1 | 119.9° | 119.9° |
| CZ1 | CE2 | HE2 | 120.0° | 119.9° |
| CE2 | CZ1 | HZ1 | 120.0° | 120.0° |
| CE2 | CD2 | CG1 | 120.8° | 120.3° |
| CE2 | CD2 | HD2 | 119.6° | 119.8° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CZ1 | CE1 | CE3 | 120.0° | 120.1° |
| CZ1 | CE1 | CD1 | 119.9° | 119.8° |
| CE1 | CZ1 | HZ1 | 120.0° | 120.1° |
| CE4 | CZ2 | CE3 | 119.8° | 119.9° |
| CZ2 | CE4 | CD4 | 119.9° | 120.1° |
| CZ2 | CE4 | HE4 | 120.0° | 119.9° |
| CE4 | CZ2 | HZ2 | 120.1° | 120.0° |
| CZ2 | CE3 | CE1 | 120.2° | 120.1° |
| CZ2 | CE3 | CD3 | 119.9° | 119.8° |
| CE3 | CZ2 | HZ2 | 120.1° | 120.1° |
| CE4 | CD4 | CG2 | 120.8° | 120.3° |
| CE4 | CD4 | HD4 | 119.6° | 119.8° |
| CD4 | CE4 | HE4 | 120.1° | 120.0° |
| CD2 | CG1 | CD1 | 118.7° | 120.1° |
| CD2 | CG1 | CB1 | 120.6° | 119.9° |
| CG1 | CD2 | HD2 | 119.6° | 119.9° |
| CE3 | CE1 | CD1 | 120.2° | 120.1° |
| CE1 | CE3 | CD3 | 119.8° | 120.1° |
| CE1 | CD1 | CG1 | 120.8° | 119.9° |
| CE1 | CD1 | HD1 | 119.6° | 120.1° |
| CE3 | CD3 | CG2 | 120.9° | 119.9° |
| CE3 | CD3 | HD3 | 119.5° | 120.1° |
| CD4 | CG2 | CD3 | 118.7° | 120.1° |
| CD4 | CG2 | CB2 | 120.8° | 119.9° |
| CG2 | CD4 | HD4 | 119.6° | 119.9° |
| CD3 | CG2 | CB2 | 120.5° | 119.9° |
| CG2 | CD3 | HD3 | 119.5° | 120.1° |
| CG2 | CB2 | HB22 | 109.5° | 109.5° |
| CG2 | CB2 | H2 | 109.5° | 109.5° |
| CG2 | CB2 | HB21 | 109.4° | 109.5° |
| CD1 | CG1 | CB1 | 120.6° | 119.9° |
| CG1 | CD1 | HD1 | 119.6° | 120.1° |
| CG1 | CB1 | HB11 | 109.5° | 109.5° |
| CG1 | CB1 | HB12 | 109.5° | 109.4° |
| CG1 | CB1 | H1 | 109.5° | 109.4° |
| HB11 | CB1 | HB12 | 109.4° | 109.5° |
| HB11 | CB1 | H1 | 109.5° | 109.5° |
| HB12 | CB1 | H1 | 109.5° | 109.5° |
| HB22 | CB2 | H2 | 109.4° | 109.5° |
| HB22 | CB2 | HB21 | 109.5° | 109.5° |
| H2 | CB2 | HB21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CZ1 | CE2 | CD2 | HE2 | 180.0° | 179.3° |
| CE2 | CZ1 | CE1 | HZ1 | 180.0° | 179.2° |
| CZ1 | CE2 | CD2 | CG1 | 0.0° | 0.5° |
| CE2 | CZ1 | CE1 | CE3 | 179.8° | 179.5° |
| CE2 | CZ1 | CE1 | CD1 | 0.1° | 0.5° |
| CZ1 | CE2 | CD2 | HD2 | 180.0° | 179.5° |
| CD2 | CE2 | CZ1 | CE1 | 0.1° | 0.8° |
| CE2 | CD2 | CG1 | HD2 | 180.0° | 180.0° |
| CE2 | CD2 | CG1 | CD1 | 0.0° | 0.0° |
| CE2 | CD2 | CG1 | CB1 | 180.0° | 179.8° |
| CD2 | CE2 | CZ1 | HZ1 | 179.9° | 180.0° |
| CZ1 | CE1 | CE3 | CZ2 | 93.8° | 180.0° |
| CZ1 | CE1 | CE3 | CD1 | 180.0° | 180.0° |
| CZ1 | CE1 | CE3 | CD3 | 86.1° | 0.0° |
| CZ1 | CE1 | CD1 | CG1 | 0.1° | 0.0° |
| CZ1 | CE1 | CD1 | HD1 | 179.9° | 180.0° |
| CE1 | CZ1 | CE2 | HE2 | 179.9° | 180.0° |
| CE4 | CZ2 | CE3 | HZ2 | 180.0° | 179.8° |
| CZ2 | CE4 | CD4 | HE4 | 180.0° | 180.0° |
| CE4 | CZ2 | CE3 | CE1 | 179.9° | 179.8° |
| CE4 | CZ2 | CE3 | CD3 | 0.0° | 0.3° |
| CZ2 | CE4 | CD4 | CG2 | 0.0° | 0.0° |
| CZ2 | CE4 | CD4 | HD4 | 180.0° | 180.0° |
| CE3 | CZ2 | CE4 | CD4 | 0.0° | 0.3° |
| CZ2 | CE3 | CE1 | CD3 | 179.9° | 179.9° |
| CZ2 | CE3 | CE1 | CD1 | 86.3° | 0.0° |
| CZ2 | CE3 | CD3 | CG2 | 0.0° | 0.0° |
| CZ2 | CE3 | CD3 | HD3 | 180.0° | 180.0° |
| CE3 | CZ2 | CE4 | HE4 | 180.0° | 179.7° |
| CE4 | CD4 | CG2 | HD4 | 180.0° | 179.9° |
| CE4 | CD4 | CG2 | CD3 | 0.1° | 0.2° |
| CE4 | CD4 | CG2 | CB2 | 179.8° | 180.0° |
| CD4 | CE4 | CZ2 | HZ2 | 180.0° | 180.0° |
| CD2 | CG1 | CD1 | CE1 | 0.0° | 0.2° |
| CD2 | CG1 | CD1 | CB1 | 180.0° | 179.8° |
| CD2 | CG1 | CB1 | HB11 | 90.0° | 90.2° |
| CD2 | CG1 | CB1 | HB12 | 150.0° | 29.8° |
| CD2 | CG1 | CB1 | H1 | 30.0° | 149.7° |
| CD2 | CG1 | CD1 | HD1 | 180.0° | 179.7° |
| CG1 | CD2 | CE2 | HE2 | 180.0° | 179.8° |
| CE1 | CE3 | CD3 | CG2 | 179.9° | 180.0° |
| CE3 | CE1 | CD1 | CG1 | 179.9° | 180.0° |
| CE3 | CE1 | CD1 | HD1 | 0.2° | 0.0° |
| CE3 | CE1 | CZ1 | HZ1 | 0.2° | 0.2° |
| CE1 | CE3 | CD3 | HD3 | 0.1° | 0.1° |
| CE1 | CE3 | CZ2 | HZ2 | 0.1° | 0.0° |
| CD1 | CE1 | CE3 | CD3 | 93.8° | 180.0° |
| CE1 | CD1 | CG1 | HD1 | 180.0° | 179.9° |
| CE1 | CD1 | CG1 | CB1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ1 | HZ1 | 179.9° | 179.8° |
| CE3 | CD3 | CG2 | CD4 | 0.0° | 0.2° |
| CE3 | CD3 | CG2 | HD3 | 180.0° | 180.0° |
| CE3 | CD3 | CG2 | CB2 | 179.7° | 180.0° |
| CD3 | CE3 | CZ2 | HZ2 | 180.0° | 180.0° |
| CD4 | CG2 | CD3 | CB2 | 179.7° | 179.8° |
| CD4 | CG2 | CB2 | HB22 | 89.9° | 90.3° |
| CD4 | CG2 | CB2 | H2 | 150.2° | 29.8° |
| CD4 | CG2 | CB2 | HB21 | 30.2° | 149.7° |
| CD4 | CG2 | CD3 | HD3 | 179.9° | 179.8° |
| CG2 | CD4 | CE4 | HE4 | 180.0° | 179.9° |
| CD3 | CG2 | CB2 | HB22 | 89.8° | 90.0° |
| CD3 | CG2 | CB2 | H2 | 30.1° | 150.0° |
| CD3 | CG2 | CB2 | HB21 | 150.1° | 30.0° |
| CD3 | CG2 | CD4 | HD4 | 180.0° | 179.8° |
| CG2 | CB2 | HB22 | H2 | 120.0° | 120.0° |
| CG2 | CB2 | HB22 | HB21 | 120.0° | 120.0° |
| CG2 | CB2 | H2 | HB21 | 120.0° | 120.0° |
| CB2 | CG2 | CD3 | HD3 | 0.2° | 0.0° |
| CB2 | CG2 | CD4 | HD4 | 0.3° | 0.0° |
| CD1 | CG1 | CB1 | HB11 | 90.0° | 89.9° |
| CD1 | CG1 | CB1 | HB12 | 30.0° | 150.0° |
| CD1 | CG1 | CB1 | H1 | 150.0° | 30.1° |
| CD1 | CG1 | CD2 | HD2 | 180.0° | 179.9° |
| CG1 | CB1 | HB11 | HB12 | 120.0° | 120.0° |
| CG1 | CB1 | HB11 | H1 | 120.0° | 120.0° |
| CG1 | CB1 | HB12 | H1 | 120.0° | 119.9° |
| CB1 | CG1 | CD1 | HD1 | 0.1° | 0.1° |
| CB1 | CG1 | CD2 | HD2 | 0.0° | 0.3° |
| HB11 | CB1 | HB12 | H1 | 120.0° | 120.1° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.2° |
| HE2 | CE2 | CZ1 | HZ1 | 0.1° | 0.7° |
| HB22 | CB2 | H2 | HB21 | 120.0° | 120.0° |
| HD4 | CD4 | CE4 | HE4 | 0.0° | 0.0° |
| HE4 | CE4 | CZ2 | HZ2 | 0.0° | 0.1° |
