NIU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CA | CA2 | sing | 1.40Å | 1.43Å | Aromatic |
CA | CA6 | doub | 1.38Å | 1.38Å | Aromatic |
CA | CG1 | sing | 1.51Å | 1.55Å | |
CA2 | OA2 | doub | 1.22Å | 1.18Å | |
CA2 | OA3 | sing | 1.34Å | 1.36Å | Aromatic |
OA3 | CA4 | sing | 1.35Å | 1.40Å | Aromatic |
CA4 | CA5 | doub | 1.33Å | 1.41Å | Aromatic |
CA4 | CD1 | sing | 1.52Å | 1.54Å | |
CA5 | CA6 | sing | 1.41Å | 1.41Å | Aromatic |
CA5 | CD5 | sing | 1.51Å | 1.51Å | |
CA6 | OA6 | sing | 1.35Å | 1.38Å | |
OA6 | HO6 | sing | 0.97Å | 0.95Å | |
CB1 | CB2 | doub | 1.38Å | 1.42Å | Aromatic |
CB1 | CB6 | sing | 1.38Å | 1.43Å | Aromatic |
CB1 | CG1 | sing | 1.51Å | 1.54Å | |
CB2 | CB3 | sing | 1.38Å | 1.41Å | Aromatic |
CB2 | HB2 | sing | 1.08Å | 1.10Å | |
CB3 | CB4 | doub | 1.38Å | 1.41Å | Aromatic |
CB3 | HB3 | sing | 1.08Å | 1.10Å | |
CB4 | CB5 | sing | 1.38Å | 1.40Å | Aromatic |
CB4 | HB4 | sing | 1.08Å | 1.10Å | |
CB5 | CB6 | doub | 1.38Å | 1.41Å | 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 | HG21 | sing | 1.09Å | 1.12Å | |
CG2 | HG22 | sing | 1.09Å | 1.11Å | |
CG3 | HG31 | sing | 1.09Å | 1.11Å | |
CG3 | HG32 | sing | 1.09Å | 1.12Å | |
CG3 | HG33 | sing | 1.09Å | 1.12Å | |
CD1 | CD2 | sing | 1.53Å | 1.53Å | |
CD1 | HD11 | sing | 1.09Å | 1.11Å | |
CD1 | HD12 | sing | 1.09Å | 1.11Å | |
CD2 | CD3 | sing | 1.52Å | 1.54Å | |
CD2 | HD21 | sing | 1.09Å | 1.11Å | |
CD2 | HD22 | sing | 1.09Å | 1.11Å | |
CD3 | CD4 | sing | 1.52Å | 1.55Å | |
CD3 | HD31 | sing | 1.09Å | 1.12Å | |
CD3 | HD32 | sing | 1.09Å | 1.11Å | |
CD4 | CD5 | sing | 1.53Å | 1.54Å | |
CD4 | HD41 | sing | 1.09Å | 1.12Å | |
CD4 | HD42 | sing | 1.09Å | 1.11Å | |
CD5 | HD51 | sing | 1.09Å | 1.11Å | |
CD5 | HD52 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CA2 | CA | CA6 | 119.3° | 118.9° |
CA2 | CA | CG1 | 122.2° | 120.6° |
CA | CA2 | OA2 | 120.6° | 120.0° |
CA | CA2 | OA3 | 123.3° | 120.2° |
CA6 | CA | CG1 | 118.4° | 120.6° |
CA | CA6 | CA5 | 120.1° | 118.3° |
CA | CA6 | OA6 | 117.3° | 120.9° |
CA | CG1 | CB1 | 114.5° | 109.5° |
CA | CG1 | CG2 | 115.8° | 109.4° |
CA | CG1 | HG1 | 103.1° | 109.4° |
OA2 | CA2 | OA3 | 116.0° | 119.8° |
CA2 | OA3 | CA4 | 115.6° | 121.2° |
OA3 | CA4 | CA5 | 124.7° | 121.1° |
OA3 | CA4 | CD1 | 113.3° | 119.0° |
CA5 | CA4 | CD1 | 122.0° | 120.0° |
CA4 | CA5 | CA6 | 116.9° | 120.3° |
CA4 | CA5 | CD5 | 121.3° | 120.4° |
CA4 | CD1 | CD2 | 118.6° | 108.6° |
CA4 | CD1 | HD11 | 108.9° | 109.7° |
CA4 | CD1 | HD12 | 108.9° | 109.6° |
CA6 | CA5 | CD5 | 121.8° | 119.3° |
CA5 | CA6 | OA6 | 122.6° | 120.8° |
CA5 | CD5 | CD4 | 113.2° | 108.6° |
CA5 | CD5 | HD51 | 110.8° | 109.6° |
CA5 | CD5 | HD52 | 110.8° | 109.6° |
CA6 | OA6 | HO6 | 117.2° | 106.8° |
CB2 | CB1 | CB6 | 119.5° | 120.0° |
CB2 | CB1 | CG1 | 119.6° | 120.0° |
CB1 | CB2 | CB3 | 119.5° | 120.0° |
CB1 | CB2 | HB2 | 120.7° | 120.0° |
CB6 | CB1 | CG1 | 120.9° | 120.0° |
CB1 | CB6 | CB5 | 119.7° | 120.0° |
CB1 | CB6 | HB6 | 120.9° | 120.0° |
CB1 | CG1 | CG2 | 115.7° | 109.5° |
CB1 | CG1 | HG1 | 103.3° | 109.5° |
CB3 | CB2 | HB2 | 119.8° | 120.0° |
CB2 | CB3 | CB4 | 120.7° | 120.0° |
CB2 | CB3 | HB3 | 119.6° | 120.1° |
CB4 | CB3 | HB3 | 119.6° | 120.0° |
CB3 | CB4 | CB5 | 119.7° | 120.0° |
CB3 | CB4 | HB4 | 120.5° | 120.0° |
CB5 | CB4 | HB4 | 119.8° | 120.0° |
CB4 | CB5 | CB6 | 120.9° | 120.0° |
CB4 | CB5 | HB5 | 119.3° | 120.0° |
CB6 | CB5 | HB5 | 119.8° | 120.0° |
CB5 | CB6 | HB6 | 119.4° | 120.0° |
CG2 | CG1 | HG1 | 101.6° | 109.4° |
CG1 | CG2 | CG3 | 116.9° | 109.5° |
CG1 | CG2 | HG21 | 109.5° | 109.5° |
CG1 | CG2 | HG22 | 109.5° | 109.5° |
CG3 | CG2 | HG21 | 109.5° | 109.5° |
CG3 | CG2 | HG22 | 109.5° | 109.5° |
CG2 | CG3 | HG31 | 117.0° | 109.4° |
CG2 | CG3 | HG32 | 109.5° | 109.4° |
CG2 | CG3 | HG33 | 109.5° | 109.4° |
HG21 | CG2 | HG22 | 100.7° | 109.4° |
HG31 | CG3 | HG32 | 109.5° | 109.5° |
HG31 | CG3 | HG33 | 109.4° | 109.5° |
HG32 | CG3 | HG33 | 100.6° | 109.5° |
CD2 | CD1 | HD11 | 109.0° | 109.5° |
CD2 | CD1 | HD12 | 109.0° | 109.6° |
CD1 | CD2 | CD3 | 116.1° | 110.9° |
CD1 | CD2 | HD21 | 109.8° | 109.1° |
CD1 | CD2 | HD22 | 109.8° | 109.2° |
HD11 | CD1 | HD12 | 101.2° | 109.8° |
CD3 | CD2 | HD21 | 109.8° | 109.2° |
CD3 | CD2 | HD22 | 109.8° | 109.2° |
CD2 | CD3 | CD4 | 115.5° | 114.0° |
CD2 | CD3 | HD31 | 110.0° | 108.6° |
CD2 | CD3 | HD32 | 110.1° | 108.5° |
HD21 | CD2 | HD22 | 100.5° | 109.1° |
CD4 | CD3 | HD31 | 110.0° | 108.6° |
CD4 | CD3 | HD32 | 110.0° | 108.7° |
CD3 | CD4 | CD5 | 115.8° | 110.8° |
CD3 | CD4 | HD41 | 109.9° | 109.2° |
CD3 | CD4 | HD42 | 109.9° | 109.2° |
HD31 | CD3 | HD32 | 100.2° | 108.3° |
CD5 | CD4 | HD41 | 109.9° | 109.2° |
CD5 | CD4 | HD42 | 109.9° | 109.2° |
CD4 | CD5 | HD51 | 110.9° | 109.6° |
CD4 | CD5 | HD52 | 110.8° | 109.6° |
HD41 | CD4 | HD42 | 100.3° | 109.2° |
HD51 | CD5 | HD52 | 99.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CA2 | CA | CA6 | CG1 | 176.8° | 179.7° |
CA | CA2 | OA2 | OA3 | 178.0° | 179.4° |
CA | CA2 | OA3 | CA4 | 0.2° | 0.6° |
CA2 | CA | CA6 | CA5 | 0.5° | 0.3° |
CA2 | CA | CA6 | OA6 | 178.5° | 179.7° |
CA2 | CA | CG1 | CB1 | 57.2° | 73.7° |
CA2 | CA | CG1 | CG2 | 81.4° | 46.3° |
CA2 | CA | CG1 | HG1 | 168.7° | 166.2° |
CA6 | CA | CA2 | OA2 | 178.3° | 180.0° |
CA6 | CA | CA2 | OA3 | 0.4° | 0.5° |
CA | CA6 | CA5 | CA4 | 0.3° | 0.2° |
CA | CA6 | CA5 | OA6 | 178.9° | 180.0° |
CA | CA6 | CA5 | CD5 | 178.9° | 179.6° |
CA | CA6 | OA6 | HO6 | 180.0° | 3.2° |
CA6 | CA | CG1 | CB1 | 119.5° | 106.0° |
CA6 | CA | CG1 | CG2 | 101.9° | 134.0° |
CA6 | CA | CG1 | HG1 | 8.0° | 14.1° |
CG1 | CA | CA2 | OA2 | 1.7° | 0.4° |
CG1 | CA | CA2 | OA3 | 176.2° | 179.8° |
CG1 | CA | CA6 | CA5 | 176.3° | 180.0° |
CG1 | CA | CA6 | OA6 | 4.7° | 0.0° |
CA | CG1 | CB1 | CB2 | 74.6° | 97.8° |
CA | CG1 | CB1 | CB6 | 105.8° | 82.5° |
CA | CG1 | CB1 | CG2 | 138.6° | 120.0° |
CA | CG1 | CB1 | HG1 | 111.4° | 120.0° |
CA | CG1 | CG2 | HG1 | 110.9° | 119.9° |
CA | CG1 | CG2 | CG3 | 68.3° | 174.6° |
CA | CG1 | CG2 | HG21 | 166.5° | 65.4° |
CA | CG1 | CG2 | HG22 | 57.0° | 54.6° |
OA2 | CA2 | OA3 | CA4 | 178.2° | 180.0° |
CA2 | OA3 | CA4 | CA5 | 0.0° | 0.4° |
CA2 | OA3 | CA4 | CD1 | 179.9° | 179.6° |
OA3 | CA4 | CA5 | CD1 | 179.9° | 179.9° |
OA3 | CA4 | CA5 | CA6 | 0.0° | 0.3° |
OA3 | CA4 | CA5 | CD5 | 179.1° | 179.6° |
OA3 | CA4 | CD1 | CD2 | 127.9° | 109.0° |
OA3 | CA4 | CD1 | HD11 | 2.6° | 10.7° |
OA3 | CA4 | CD1 | HD12 | 106.9° | 131.3° |
CA4 | CA5 | CA6 | CD5 | 179.2° | 179.8° |
CA4 | CA5 | CA6 | OA6 | 178.7° | 179.8° |
CA5 | CA4 | CD1 | CD2 | 52.0° | 71.1° |
CA5 | CA4 | CD1 | HD11 | 177.3° | 169.3° |
CA5 | CA4 | CD1 | HD12 | 73.2° | 48.7° |
CA4 | CA5 | CD5 | CD4 | 68.6° | 71.6° |
CA4 | CA5 | CD5 | HD51 | 56.7° | 48.1° |
CA4 | CA5 | CD5 | HD52 | 166.2° | 168.7° |
CD1 | CA4 | CA5 | CA6 | 179.9° | 179.8° |
CD1 | CA4 | CA5 | CD5 | 0.8° | 0.4° |
CA4 | CD1 | CD2 | HD11 | 125.2° | 119.7° |
CA4 | CD1 | CD2 | HD12 | 125.2° | 119.8° |
CA4 | CD1 | HD11 | HD12 | 114.6° | 120.5° |
CA4 | CD1 | CD2 | CD3 | 3.1° | 85.8° |
CA4 | CD1 | CD2 | HD21 | 122.1° | 34.5° |
CA4 | CD1 | CD2 | HD22 | 128.3° | 153.7° |
CA5 | CA6 | OA6 | HO6 | 1.1° | 176.8° |
CA6 | CA5 | CD5 | CD4 | 110.5° | 108.5° |
CA6 | CA5 | CD5 | HD51 | 124.2° | 131.7° |
CA6 | CA5 | CD5 | HD52 | 14.7° | 11.1° |
CD5 | CA5 | CA6 | OA6 | 2.2° | 0.4° |
CA5 | CD5 | CD4 | CD3 | 38.9° | 85.7° |
CA5 | CD5 | CD4 | HD51 | 125.3° | 119.7° |
CA5 | CD5 | CD4 | HD52 | 125.2° | 119.7° |
CA5 | CD5 | CD4 | HD41 | 86.3° | 34.6° |
CA5 | CD5 | CD4 | HD42 | 164.2° | 154.0° |
CA5 | CD5 | HD51 | HD52 | 116.7° | 120.4° |
CB2 | CB1 | CB6 | CG1 | 179.6° | 179.7° |
CB1 | CB2 | CB3 | HB2 | 180.0° | 179.9° |
CB1 | CB2 | CB3 | CB4 | 1.0° | 0.0° |
CB1 | CB2 | CB3 | HB3 | 179.0° | 179.9° |
CB2 | CB1 | CB6 | CB5 | 1.0° | 0.5° |
CB2 | CB1 | CB6 | HB6 | 179.0° | 180.0° |
CB2 | CB1 | CG1 | CG2 | 146.8° | 142.2° |
CB2 | CB1 | CG1 | HG1 | 36.8° | 22.2° |
CB6 | CB1 | CB2 | CB3 | 1.1° | 0.3° |
CB6 | CB1 | CB2 | HB2 | 178.9° | 179.7° |
CB1 | CB6 | CB5 | CB4 | 0.7° | 0.5° |
CB1 | CB6 | CB5 | HB6 | 180.0° | 179.5° |
CB1 | CB6 | CB5 | HB5 | 179.2° | 179.8° |
CB6 | CB1 | CG1 | CG2 | 32.8° | 37.5° |
CB6 | CB1 | CG1 | HG1 | 142.8° | 157.5° |
CG1 | CB1 | CB2 | CB3 | 178.5° | 180.0° |
CG1 | CB1 | CB2 | HB2 | 1.5° | 0.0° |
CG1 | CB1 | CB6 | CB5 | 178.6° | 179.8° |
CG1 | CB1 | CB6 | HB6 | 1.4° | 0.3° |
CB1 | CG1 | CG2 | HG1 | 111.0° | 120.1° |
CB1 | CG1 | CG2 | CG3 | 69.7° | 65.4° |
CB1 | CG1 | CG2 | HG21 | 55.5° | 54.6° |
CB1 | CG1 | CG2 | HG22 | 165.0° | 174.5° |
CB2 | CB3 | CB4 | HB3 | 180.0° | 179.9° |
CB2 | CB3 | CB4 | CB5 | 0.7° | 0.1° |
CB2 | CB3 | CB4 | HB4 | 179.3° | 179.9° |
HB2 | CB2 | CB3 | CB4 | 179.1° | 180.0° |
HB2 | CB2 | CB3 | HB3 | 1.0° | 0.1° |
CB3 | CB4 | CB5 | HB4 | 180.0° | 180.0° |
CB3 | CB4 | CB5 | CB6 | 0.5° | 0.2° |
CB3 | CB4 | CB5 | HB5 | 179.4° | 180.0° |
HB3 | CB3 | CB4 | CB5 | 179.3° | 180.0° |
HB3 | CB3 | CB4 | HB4 | 0.7° | 0.0° |
CB4 | CB5 | CB6 | HB5 | 179.9° | 179.8° |
CB4 | CB5 | CB6 | HB6 | 179.3° | 180.0° |
HB4 | CB4 | CB5 | CB6 | 179.5° | 179.8° |
HB4 | CB4 | CB5 | HB5 | 0.6° | 0.0° |
HB5 | CB5 | CB6 | HB6 | 0.8° | 0.2° |
CG1 | CG2 | CG3 | HG21 | 125.2° | 120.0° |
CG1 | CG2 | CG3 | HG22 | 125.2° | 120.0° |
CG1 | CG2 | HG21 | HG22 | 115.3° | 120.0° |
CG1 | CG2 | CG3 | HG31 | 180.0° | 180.0° |
CG1 | CG2 | CG3 | HG32 | 54.7° | 60.0° |
CG1 | CG2 | CG3 | HG33 | 54.8° | 60.0° |
HG1 | CG1 | CG2 | CG3 | 179.2° | 54.7° |
HG1 | CG1 | CG2 | HG21 | 55.6° | 174.7° |
HG1 | CG1 | CG2 | HG22 | 53.9° | 65.4° |
CG3 | CG2 | HG21 | HG22 | 115.3° | 120.0° |
CG2 | CG3 | HG31 | HG32 | 125.3° | 119.9° |
CG2 | CG3 | HG31 | HG33 | 125.3° | 120.0° |
CG2 | CG3 | HG32 | HG33 | 115.3° | 120.0° |
HG21 | CG2 | CG3 | HG31 | 54.8° | 60.0° |
HG21 | CG2 | CG3 | HG32 | 179.9° | 60.0° |
HG21 | CG2 | CG3 | HG33 | 70.5° | 180.0° |
HG22 | CG2 | CG3 | HG31 | 54.8° | 60.0° |
HG22 | CG2 | CG3 | HG32 | 70.5° | 179.9° |
HG22 | CG2 | CG3 | HG33 | 180.0° | 60.0° |
HG31 | CG3 | HG32 | HG33 | 115.2° | 120.1° |
CD2 | CD1 | HD11 | HD12 | 114.7° | 120.4° |
CD1 | CD2 | CD3 | HD21 | 125.2° | 120.3° |
CD1 | CD2 | CD3 | HD22 | 125.2° | 120.4° |
CD1 | CD2 | HD21 | HD22 | 115.6° | 119.3° |
CD1 | CD2 | CD3 | CD4 | 68.9° | 67.4° |
CD1 | CD2 | CD3 | HD31 | 56.3° | 171.4° |
CD1 | CD2 | CD3 | HD32 | 165.8° | 53.9° |
HD11 | CD1 | CD2 | CD3 | 128.3° | 154.4° |
HD11 | CD1 | CD2 | HD21 | 3.1° | 85.3° |
HD11 | CD1 | CD2 | HD22 | 106.5° | 34.0° |
HD12 | CD1 | CD2 | CD3 | 122.1° | 33.9° |
HD12 | CD1 | CD2 | HD21 | 112.6° | 154.2° |
HD12 | CD1 | CD2 | HD22 | 3.1° | 86.5° |
CD3 | CD2 | HD21 | HD22 | 115.6° | 119.3° |
CD2 | CD3 | CD4 | HD31 | 125.2° | 121.2° |
CD2 | CD3 | CD4 | HD32 | 125.3° | 121.2° |
CD2 | CD3 | HD31 | HD32 | 115.9° | 117.7° |
CD2 | CD3 | CD4 | CD5 | 47.1° | 67.2° |
CD2 | CD3 | CD4 | HD41 | 172.3° | 53.1° |
CD2 | CD3 | CD4 | HD42 | 78.2° | 172.5° |
HD21 | CD2 | CD3 | CD4 | 165.9° | 52.9° |
HD21 | CD2 | CD3 | HD31 | 68.9° | 68.3° |
HD21 | CD2 | CD3 | HD32 | 40.6° | 174.2° |
HD22 | CD2 | CD3 | CD4 | 56.3° | 172.2° |
HD22 | CD2 | CD3 | HD31 | 178.4° | 51.0° |
HD22 | CD2 | CD3 | HD32 | 68.9° | 66.5° |
CD4 | CD3 | HD31 | HD32 | 115.8° | 117.9° |
CD3 | CD4 | CD5 | HD41 | 125.3° | 120.3° |
CD3 | CD4 | CD5 | HD42 | 125.3° | 120.3° |
CD3 | CD4 | HD41 | HD42 | 115.8° | 119.3° |
CD3 | CD4 | CD5 | HD51 | 86.4° | 34.0° |
CD3 | CD4 | CD5 | HD52 | 164.2° | 154.6° |
HD31 | CD3 | CD4 | CD5 | 78.1° | 171.6° |
HD31 | CD3 | CD4 | HD41 | 47.1° | 68.0° |
HD31 | CD3 | CD4 | HD42 | 156.6° | 51.3° |
HD32 | CD3 | CD4 | CD5 | 172.4° | 53.9° |
HD32 | CD3 | CD4 | HD41 | 62.3° | 174.3° |
HD32 | CD3 | CD4 | HD42 | 47.1° | 66.4° |
CD5 | CD4 | HD41 | HD42 | 115.7° | 119.4° |
CD4 | CD5 | HD51 | HD52 | 116.7° | 120.5° |
HD41 | CD4 | CD5 | HD51 | 148.4° | 154.4° |
HD41 | CD4 | CD5 | HD52 | 38.9° | 85.0° |
HD42 | CD4 | CD5 | HD51 | 38.9° | 86.2° |
HD42 | CD4 | CD5 | HD52 | 70.6° | 34.4° |