U01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | CA2 | sing | 1.40Å | 1.39Å | Aromatic |
| CA | CA6 | doub | 1.37Å | 1.39Å | Aromatic |
| CA | CG1 | sing | 1.51Å | 1.53Å | |
| CA2 | OA2 | doub | 1.22Å | 1.23Å | |
| CA2 | OA3 | sing | 1.34Å | 1.39Å | Aromatic |
| CA4 | CA5 | doub | 1.40Å | 1.39Å | Aromatic |
| CA4 | CD1 | sing | 1.39Å | 1.39Å | Aromatic |
| CA4 | OA3 | sing | 1.35Å | 1.39Å | Aromatic |
| CA5 | CA6 | sing | 1.47Å | 1.39Å | Aromatic |
| CA5 | CD4 | sing | 1.40Å | 1.39Å | Aromatic |
| CA6 | OA6 | sing | 1.35Å | 1.37Å | |
| CB1 | CB2 | doub | 1.38Å | 1.39Å | Aromatic |
| CB1 | CB6 | sing | 1.38Å | 1.39Å | Aromatic |
| CB1 | CG1 | sing | 1.51Å | 1.53Å | |
| CB2 | CB3 | sing | 1.38Å | 1.39Å | Aromatic |
| CB2 | HB2 | sing | 1.08Å | 1.10Å | |
| CB3 | CB4 | doub | 1.38Å | 1.39Å | Aromatic |
| CB3 | HB3 | sing | 1.08Å | 1.10Å | |
| CB4 | CB5 | sing | 1.38Å | 1.39Å | Aromatic |
| CB4 | BR | sing | 1.89Å | 2.01Å | |
| CB5 | CB6 | doub | 1.38Å | 1.39Å | Aromatic |
| CB5 | HB5 | sing | 1.08Å | 1.10Å | |
| CB6 | HB6 | sing | 1.08Å | 1.10Å | |
| CG1 | CG2 | sing | 1.53Å | 1.54Å | |
| CG1 | HG1 | sing | 1.09Å | 1.11Å | |
| CG2 | CG3 | sing | 1.53Å | 1.53Å | |
| CG2 | CG4 | sing | 1.53Å | 1.53Å | |
| CG2 | HG2 | sing | 1.09Å | 1.12Å | |
| CG3 | HG31 | sing | 1.09Å | 1.12Å | |
| CG3 | HG32 | sing | 1.09Å | 1.12Å | |
| CG3 | HG33 | sing | 1.09Å | 1.11Å | |
| CG4 | HG41 | sing | 1.09Å | 1.12Å | |
| CG4 | HG42 | sing | 1.09Å | 1.11Å | |
| CG4 | HG43 | sing | 1.09Å | 1.12Å | |
| CD1 | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CD3 | sing | 1.39Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CD3 | CD4 | doub | 1.38Å | 1.39Å | Aromatic |
| CD3 | HD3 | sing | 1.08Å | 1.10Å | |
| CD4 | HD4 | sing | 1.08Å | 1.10Å | |
| OA6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA2 | CA | CA6 | 119.8° | 119.7° |
| CA2 | CA | CG1 | 118.3° | 120.1° |
| CA | CA2 | OA2 | 119.4° | 119.1° |
| CA | CA2 | OA3 | 120.4° | 121.8° |
| CA6 | CA | CG1 | 121.9° | 120.2° |
| CA | CA6 | CA5 | 119.5° | 118.0° |
| CA | CA6 | OA6 | 119.8° | 121.0° |
| CA | CG1 | CB1 | 103.8° | 109.5° |
| CA | CG1 | CG2 | 112.9° | 109.5° |
| CA | CG1 | HG1 | 111.8° | 109.5° |
| OA2 | CA2 | OA3 | 120.0° | 119.1° |
| CA2 | OA3 | CA4 | 120.4° | 121.7° |
| CA5 | CA4 | CD1 | 121.9° | 119.4° |
| CA5 | CA4 | OA3 | 119.0° | 119.8° |
| CA4 | CA5 | CA6 | 121.0° | 118.9° |
| CA4 | CA5 | CD4 | 117.9° | 120.0° |
| CD1 | CA4 | OA3 | 119.1° | 120.7° |
| CA4 | CD1 | CD2 | 119.8° | 120.0° |
| CA4 | CD1 | HD1 | 120.2° | 120.0° |
| CA6 | CA5 | CD4 | 121.1° | 121.1° |
| CA5 | CA6 | OA6 | 120.6° | 121.0° |
| CA5 | CD4 | CD3 | 120.5° | 119.6° |
| CA5 | CD4 | HD4 | 119.7° | 120.2° |
| CA6 | OA6 | HO6 | 119.8° | 106.8° |
| CB2 | CB1 | CB6 | 120.0° | 120.0° |
| CB2 | CB1 | CG1 | 118.3° | 119.9° |
| CB1 | CB2 | CB3 | 120.3° | 120.0° |
| CB1 | CB2 | HB2 | 119.8° | 120.0° |
| CB6 | CB1 | CG1 | 121.7° | 120.0° |
| CB1 | CB6 | CB5 | 119.5° | 120.0° |
| CB1 | CB6 | HB6 | 120.1° | 119.9° |
| CB1 | CG1 | CG2 | 111.8° | 109.5° |
| CB1 | CG1 | HG1 | 112.9° | 109.5° |
| CB3 | CB2 | HB2 | 119.9° | 120.0° |
| CB2 | CB3 | CB4 | 120.1° | 120.0° |
| CB2 | CB3 | HB3 | 120.0° | 120.0° |
| CB4 | CB3 | HB3 | 120.0° | 120.0° |
| CB3 | CB4 | CB5 | 119.4° | 119.9° |
| CB3 | CB4 | BR | 119.7° | 120.0° |
| CB5 | CB4 | BR | 120.8° | 120.0° |
| CB4 | CB5 | CB6 | 120.6° | 120.1° |
| CB4 | CB5 | HB5 | 119.6° | 120.0° |
| CB6 | CB5 | HB5 | 119.7° | 120.0° |
| CB5 | CB6 | HB6 | 120.3° | 120.1° |
| CG2 | CG1 | HG1 | 103.9° | 109.4° |
| CG1 | CG2 | CG3 | 110.1° | 109.5° |
| CG1 | CG2 | CG4 | 112.7° | 109.4° |
| CG1 | CG2 | HG2 | 107.8° | 109.4° |
| CG3 | CG2 | CG4 | 112.2° | 109.4° |
| CG3 | CG2 | HG2 | 108.3° | 109.5° |
| CG2 | CG3 | HG31 | 110.1° | 109.5° |
| CG2 | CG3 | HG32 | 111.9° | 109.4° |
| CG2 | CG3 | HG33 | 112.0° | 109.5° |
| CG4 | CG2 | HG2 | 105.5° | 109.5° |
| CG2 | CG4 | HG41 | 112.6° | 109.5° |
| CG2 | CG4 | HG42 | 111.0° | 109.5° |
| CG2 | CG4 | HG43 | 111.0° | 109.4° |
| HG31 | CG3 | HG32 | 111.9° | 109.4° |
| HG31 | CG3 | HG33 | 112.0° | 109.5° |
| HG32 | CG3 | HG33 | 98.5° | 109.4° |
| HG41 | CG4 | HG42 | 111.1° | 109.5° |
| HG41 | CG4 | HG43 | 111.0° | 109.4° |
| HG42 | CG4 | HG43 | 99.3° | 109.5° |
| CD2 | CD1 | HD1 | 120.0° | 120.0° |
| CD1 | CD2 | CD3 | 118.8° | 120.6° |
| CD1 | CD2 | HD2 | 120.5° | 119.7° |
| CD3 | CD2 | HD2 | 120.7° | 119.7° |
| CD2 | CD3 | CD4 | 121.1° | 120.3° |
| CD2 | CD3 | HD3 | 119.4° | 119.9° |
| CD4 | CD3 | HD3 | 119.5° | 119.8° |
| CD3 | CD4 | HD4 | 119.8° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA2 | CA | CA6 | CG1 | 179.1° | 179.8° |
| CA | CA2 | OA2 | OA3 | 174.4° | 179.4° |
| CA | CA2 | OA3 | CA4 | 0.2° | 0.6° |
| CA2 | CA | CA6 | CA5 | 0.7° | 0.2° |
| CA2 | CA | CA6 | OA6 | 175.0° | 179.7° |
| CA2 | CA | CG1 | CB1 | 67.1° | 99.4° |
| CA2 | CA | CG1 | CG2 | 54.2° | 140.6° |
| CA2 | CA | CG1 | HG1 | 170.9° | 20.7° |
| CA6 | CA | CA2 | OA2 | 174.8° | 179.9° |
| CA6 | CA | CA2 | OA3 | 0.5° | 0.5° |
| CA | CA6 | CA5 | CA4 | 0.3° | 0.0° |
| CA | CA6 | CA5 | OA6 | 175.7° | 179.9° |
| CA | CA6 | CA5 | CD4 | 179.5° | 180.0° |
| CA6 | CA | CG1 | CB1 | 112.0° | 80.8° |
| CA6 | CA | CG1 | CG2 | 126.7° | 39.2° |
| CA6 | CA | CG1 | HG1 | 10.0° | 159.1° |
| CA | CA6 | OA6 | HO6 | 180.0° | 179.9° |
| CG1 | CA | CA2 | OA2 | 6.0° | 0.3° |
| CG1 | CA | CA2 | OA3 | 179.7° | 179.7° |
| CG1 | CA | CA6 | CA5 | 179.9° | 180.0° |
| CG1 | CA | CA6 | OA6 | 4.1° | 0.0° |
| CA | CG1 | CB1 | CB2 | 29.3° | 111.0° |
| CA | CG1 | CB1 | CB6 | 149.8° | 69.3° |
| CA | CG1 | CB1 | CG2 | 122.1° | 120.0° |
| CA | CG1 | CB1 | HG1 | 121.3° | 120.1° |
| CA | CG1 | CG2 | HG1 | 121.3° | 120.0° |
| CA | CG1 | CG2 | CG3 | 173.8° | 173.8° |
| CA | CG1 | CG2 | CG4 | 47.7° | 53.9° |
| CA | CG1 | CG2 | HG2 | 68.3° | 66.1° |
| OA2 | CA2 | OA3 | CA4 | 174.1° | 180.0° |
| CA2 | OA3 | CA4 | CA5 | 0.7° | 0.3° |
| CA2 | OA3 | CA4 | CD1 | 179.9° | 179.7° |
| CA5 | CA4 | CD1 | OA3 | 179.4° | 180.0° |
| CA4 | CA5 | CA6 | CD4 | 179.3° | 180.0° |
| CA4 | CA5 | CA6 | OA6 | 175.5° | 180.0° |
| CA5 | CA4 | CD1 | CD2 | 1.0° | 0.0° |
| CA5 | CA4 | CD1 | HD1 | 179.0° | 180.0° |
| CA4 | CA5 | CD4 | CD3 | 0.9° | 0.0° |
| CA4 | CA5 | CD4 | HD4 | 179.1° | 180.0° |
| CD1 | CA4 | CA5 | CA6 | 179.8° | 180.0° |
| CD1 | CA4 | CA5 | CD4 | 0.5° | 0.0° |
| CA4 | CD1 | CD2 | HD1 | 180.0° | 180.0° |
| CA4 | CD1 | CD2 | CD3 | 2.0° | 0.0° |
| CA4 | CD1 | CD2 | HD2 | 178.1° | 180.0° |
| OA3 | CA4 | CA5 | CA6 | 0.4° | 0.0° |
| OA3 | CA4 | CA5 | CD4 | 178.9° | 180.0° |
| OA3 | CA4 | CD1 | CD2 | 179.7° | 180.0° |
| OA3 | CA4 | CD1 | HD1 | 0.3° | 0.0° |
| CA6 | CA5 | CD4 | CD3 | 179.8° | 180.0° |
| CA6 | CA5 | CD4 | HD4 | 0.2° | 0.0° |
| CA5 | CA6 | OA6 | HO6 | 4.3° | 0.0° |
| CD4 | CA5 | CA6 | OA6 | 3.8° | 0.0° |
| CA5 | CD4 | CD3 | CD2 | 0.2° | 0.0° |
| CA5 | CD4 | CD3 | HD4 | 180.0° | 180.0° |
| CA5 | CD4 | CD3 | HD3 | 179.8° | 180.0° |
| CB2 | CB1 | CB6 | CG1 | 179.1° | 179.7° |
| CB1 | CB2 | CB3 | HB2 | 180.0° | 179.9° |
| CB1 | CB2 | CB3 | CB4 | 0.7° | 0.1° |
| CB1 | CB2 | CB3 | HB3 | 179.3° | 180.0° |
| CB2 | CB1 | CB6 | CB5 | 0.7° | 0.5° |
| CB2 | CB1 | CB6 | HB6 | 179.3° | 180.0° |
| CB2 | CB1 | CG1 | CG2 | 151.3° | 129.0° |
| CB2 | CB1 | CG1 | HG1 | 92.0° | 9.1° |
| CB6 | CB1 | CB2 | CB3 | 0.6° | 0.3° |
| CB6 | CB1 | CB2 | HB2 | 179.4° | 179.8° |
| CB1 | CB6 | CB5 | CB4 | 0.8° | 0.5° |
| CB1 | CB6 | CB5 | HB6 | 180.0° | 179.5° |
| CB1 | CB6 | CB5 | HB5 | 179.2° | 179.7° |
| CB6 | CB1 | CG1 | CG2 | 27.8° | 50.7° |
| CB6 | CB1 | CG1 | HG1 | 88.9° | 170.6° |
| CG1 | CB1 | CB2 | CB3 | 179.7° | 179.9° |
| CG1 | CB1 | CB2 | HB2 | 0.3° | 0.1° |
| CG1 | CB1 | CB6 | CB5 | 179.7° | 179.8° |
| CG1 | CB1 | CB6 | HB6 | 0.2° | 0.2° |
| CB1 | CG1 | CG2 | HG1 | 122.0° | 120.0° |
| CB1 | CG1 | CG2 | CG3 | 69.5° | 66.2° |
| CB1 | CG1 | CG2 | CG4 | 164.4° | 173.9° |
| CB1 | CG1 | CG2 | HG2 | 48.4° | 53.9° |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 179.9° |
| CB2 | CB3 | CB4 | CB5 | 0.8° | 0.1° |
| CB2 | CB3 | CB4 | BR | 179.7° | 179.9° |
| HB2 | CB2 | CB3 | CB4 | 179.3° | 180.0° |
| HB2 | CB2 | CB3 | HB3 | 0.7° | 0.1° |
| CB3 | CB4 | CB5 | BR | 178.8° | 179.9° |
| CB3 | CB4 | CB5 | CB6 | 0.9° | 0.3° |
| CB3 | CB4 | CB5 | HB5 | 179.2° | 179.9° |
| HB3 | CB3 | CB4 | CB5 | 179.2° | 180.0° |
| HB3 | CB3 | CB4 | BR | 0.4° | 0.1° |
| CB4 | CB5 | CB6 | HB5 | 180.0° | 179.8° |
| CB4 | CB5 | CB6 | HB6 | 179.1° | 180.0° |
| BR | CB4 | CB5 | CB6 | 179.7° | 179.8° |
| BR | CB4 | CB5 | HB5 | 0.3° | 0.0° |
| HB5 | CB5 | CB6 | HB6 | 0.8° | 0.2° |
| CG1 | CG2 | CG3 | CG4 | 126.4° | 120.0° |
| CG1 | CG2 | CG3 | HG2 | 117.6° | 120.0° |
| CG1 | CG2 | CG4 | HG2 | 117.3° | 119.9° |
| CG1 | CG2 | CG3 | HG31 | 179.9° | 180.0° |
| CG1 | CG2 | CG3 | HG32 | 54.8° | 60.0° |
| CG1 | CG2 | CG3 | HG33 | 54.7° | 59.9° |
| CG1 | CG2 | CG4 | HG41 | 180.0° | 60.1° |
| CG1 | CG2 | CG4 | HG42 | 54.7° | 60.0° |
| CG1 | CG2 | CG4 | HG43 | 54.8° | 180.0° |
| HG1 | CG1 | CG2 | CG3 | 52.5° | 53.9° |
| HG1 | CG1 | CG2 | CG4 | 73.6° | 66.1° |
| HG1 | CG1 | CG2 | HG2 | 170.4° | 173.9° |
| CG3 | CG2 | CG4 | HG2 | 117.7° | 120.1° |
| CG2 | CG3 | HG31 | HG32 | 125.2° | 119.9° |
| CG2 | CG3 | HG31 | HG33 | 125.3° | 120.1° |
| CG2 | CG3 | HG32 | HG33 | 117.9° | 120.0° |
| CG3 | CG2 | CG4 | HG41 | 55.1° | 59.9° |
| CG3 | CG2 | CG4 | HG42 | 70.2° | 180.0° |
| CG3 | CG2 | CG4 | HG43 | 179.7° | 60.0° |
| CG4 | CG2 | CG3 | HG31 | 53.7° | 60.1° |
| CG4 | CG2 | CG3 | HG32 | 178.8° | 180.0° |
| CG4 | CG2 | CG3 | HG33 | 71.7° | 60.0° |
| CG2 | CG4 | HG41 | HG42 | 125.3° | 120.1° |
| CG2 | CG4 | HG41 | HG43 | 125.2° | 119.9° |
| CG2 | CG4 | HG42 | HG43 | 116.9° | 120.0° |
| HG2 | CG2 | CG3 | HG31 | 62.3° | 59.9° |
| HG2 | CG2 | CG3 | HG32 | 62.8° | 60.0° |
| HG2 | CG2 | CG3 | HG33 | 172.3° | 179.9° |
| HG2 | CG2 | CG4 | HG41 | 62.6° | 180.0° |
| HG2 | CG2 | CG4 | HG42 | 172.1° | 59.9° |
| HG2 | CG2 | CG4 | HG43 | 62.6° | 60.1° |
| HG31 | CG3 | HG32 | HG33 | 118.0° | 120.1° |
| HG41 | CG4 | HG42 | HG43 | 116.9° | 119.9° |
| CD1 | CD2 | CD3 | HD2 | 180.0° | 180.0° |
| CD1 | CD2 | CD3 | CD4 | 1.6° | 0.0° |
| CD1 | CD2 | CD3 | HD3 | 178.4° | 179.9° |
| HD1 | CD1 | CD2 | CD3 | 178.0° | 179.9° |
| HD1 | CD1 | CD2 | HD2 | 2.0° | 0.0° |
| CD2 | CD3 | CD4 | HD3 | 180.0° | 180.0° |
| CD2 | CD3 | CD4 | HD4 | 179.8° | 180.0° |
| HD2 | CD2 | CD3 | CD4 | 178.4° | 180.0° |
| HD2 | CD2 | CD3 | HD3 | 1.6° | 0.0° |
| HD3 | CD3 | CD4 | HD4 | 0.2° | 0.0° |
