GBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | CA1 | sing | 1.47Å | 1.45Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| CA1 | C1 | sing | 1.51Å | 1.50Å | |
| CA1 | CB1 | sing | 1.53Å | 1.50Å | |
| CA1 | HA1 | sing | 1.09Å | 1.11Å | |
| C1 | O11 | doub | 1.21Å | 1.23Å | |
| C1 | O12 | sing | 1.34Å | 1.21Å | |
| O12 | HO1 | sing | 0.97Å | 0.95Å | |
| CB1 | CG1 | sing | 1.53Å | 1.49Å | |
| CB1 | HB11 | sing | 1.09Å | 1.12Å | |
| CB1 | HB12 | sing | 1.09Å | 1.11Å | |
| CG1 | CD1 | sing | 1.51Å | 1.52Å | |
| CG1 | HG11 | sing | 1.09Å | 1.11Å | |
| CG1 | HG12 | sing | 1.09Å | 1.12Å | |
| CD1 | OE1 | doub | 1.21Å | 1.23Å | |
| CD1 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | CA2 | sing | 1.46Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| CA2 | C2 | sing | 1.51Å | 1.55Å | |
| CA2 | CB2 | sing | 1.53Å | 1.50Å | |
| CA2 | HA2 | sing | 1.09Å | 1.12Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.31Å | |
| CB2 | SG2 | sing | 1.81Å | 1.79Å | |
| CB2 | HB21 | sing | 1.09Å | 1.11Å | |
| CB2 | HB22 | sing | 1.09Å | 1.12Å | |
| SG2 | C' | sing | 1.81Å | 1.85Å | |
| N3 | CA3 | sing | 1.47Å | 1.46Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| CA3 | C3 | sing | 1.51Å | 1.52Å | |
| CA3 | HA31 | sing | 1.09Å | 1.11Å | |
| CA3 | HA32 | sing | 1.09Å | 1.11Å | |
| C3 | O31 | doub | 1.21Å | 1.25Å | |
| C3 | O32 | sing | 1.34Å | 1.21Å | |
| O32 | HO3 | sing | 0.97Å | 0.95Å | |
| C' | C1' | sing | 1.51Å | 1.53Å | |
| C' | H'1 | sing | 1.09Å | 1.11Å | |
| C' | H'2 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.38Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | I3' | sing | 2.09Å | 2.14Å | |
| C3' | C4' | doub | 1.38Å | 1.36Å | Aromatic |
| C4' | C5' | sing | 1.38Å | 1.38Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA1 | N1 | HN11 | 108.0° | 106.7° |
| CA1 | N1 | HN12 | 112.8° | 106.7° |
| N1 | CA1 | C1 | 108.0° | 109.4° |
| N1 | CA1 | CB1 | 112.2° | 109.5° |
| N1 | CA1 | HA1 | 109.1° | 109.5° |
| HN11 | N1 | HN12 | 112.7° | 106.7° |
| C1 | CA1 | CB1 | 110.7° | 109.5° |
| C1 | CA1 | HA1 | 110.7° | 109.4° |
| CA1 | C1 | O11 | 115.5° | 120.0° |
| CA1 | C1 | O12 | 122.4° | 120.0° |
| CB1 | CA1 | HA1 | 106.2° | 109.5° |
| CA1 | CB1 | CG1 | 115.4° | 109.5° |
| CA1 | CB1 | HB11 | 110.1° | 109.5° |
| CA1 | CB1 | HB12 | 110.1° | 109.4° |
| O11 | C1 | O12 | 122.0° | 120.0° |
| C1 | O12 | HO1 | 122.5° | 120.0° |
| CG1 | CB1 | HB11 | 110.0° | 109.5° |
| CG1 | CB1 | HB12 | 110.0° | 109.5° |
| CB1 | CG1 | CD1 | 108.7° | 109.5° |
| CB1 | CG1 | HG11 | 112.5° | 109.4° |
| CB1 | CG1 | HG12 | 112.5° | 109.5° |
| HB11 | CB1 | HB12 | 100.2° | 109.5° |
| CD1 | CG1 | HG11 | 112.5° | 109.4° |
| CD1 | CG1 | HG12 | 112.5° | 109.5° |
| CG1 | CD1 | OE1 | 122.9° | 120.0° |
| CG1 | CD1 | N2 | 114.8° | 120.0° |
| HG11 | CG1 | HG12 | 98.0° | 109.5° |
| OE1 | CD1 | N2 | 122.3° | 120.0° |
| CD1 | N2 | CA2 | 120.5° | 120.0° |
| CD1 | N2 | HN2 | 116.0° | 120.0° |
| CA2 | N2 | HN2 | 123.6° | 120.0° |
| N2 | CA2 | C2 | 103.2° | 109.5° |
| N2 | CA2 | CB2 | 112.0° | 109.4° |
| N2 | CA2 | HA2 | 111.1° | 109.4° |
| C2 | CA2 | CB2 | 106.6° | 109.5° |
| C2 | CA2 | HA2 | 116.1° | 109.5° |
| CA2 | C2 | O2 | 120.1° | 120.0° |
| CA2 | C2 | N3 | 114.1° | 119.9° |
| CB2 | CA2 | HA2 | 107.9° | 109.5° |
| CA2 | CB2 | SG2 | 113.7° | 109.5° |
| CA2 | CB2 | HB21 | 110.7° | 109.5° |
| CA2 | CB2 | HB22 | 110.7° | 109.5° |
| O2 | C2 | N3 | 125.8° | 120.0° |
| C2 | N3 | CA3 | 123.3° | 120.0° |
| C2 | N3 | HN3 | 112.7° | 120.0° |
| SG2 | CB2 | HB21 | 110.7° | 109.6° |
| SG2 | CB2 | HB22 | 110.7° | 109.5° |
| CB2 | SG2 | C' | 95.3° | 100.0° |
| HB21 | CB2 | HB22 | 99.6° | 109.4° |
| SG2 | C' | C1' | 108.2° | 109.5° |
| SG2 | C' | H'1 | 112.7° | 109.5° |
| SG2 | C' | H'2 | 112.7° | 109.4° |
| CA3 | N3 | HN3 | 124.0° | 120.0° |
| N3 | CA3 | C3 | 108.9° | 109.5° |
| N3 | CA3 | HA31 | 112.4° | 109.5° |
| N3 | CA3 | HA32 | 112.4° | 109.5° |
| C3 | CA3 | HA31 | 112.4° | 109.4° |
| C3 | CA3 | HA32 | 112.4° | 109.5° |
| CA3 | C3 | O31 | 116.8° | 120.0° |
| CA3 | C3 | O32 | 119.3° | 120.0° |
| HA31 | CA3 | HA32 | 98.0° | 109.5° |
| O31 | C3 | O32 | 123.9° | 120.0° |
| C3 | O32 | HO3 | 119.3° | 120.0° |
| C1' | C' | H'1 | 112.7° | 109.5° |
| C1' | C' | H'2 | 112.7° | 109.5° |
| C' | C1' | C2' | 122.4° | 120.0° |
| C' | C1' | C6' | 118.7° | 120.0° |
| H'1 | C' | H'2 | 97.7° | 109.5° |
| C2' | C1' | C6' | 118.1° | 120.0° |
| C1' | C2' | C3' | 120.5° | 120.0° |
| C1' | C2' | H2' | 118.9° | 120.0° |
| C1' | C6' | C5' | 120.2° | 120.0° |
| C1' | C6' | H6' | 119.7° | 119.9° |
| C3' | C2' | H2' | 120.5° | 120.0° |
| C2' | C3' | I3' | 121.5° | 120.1° |
| C2' | C3' | C4' | 121.6° | 120.0° |
| I3' | C3' | C4' | 116.7° | 119.9° |
| C3' | C4' | C5' | 117.6° | 120.0° |
| C3' | C4' | H4' | 120.5° | 120.0° |
| C5' | C4' | H4' | 121.9° | 120.0° |
| C4' | C5' | C6' | 121.7° | 120.0° |
| C4' | C5' | H5' | 118.8° | 120.0° |
| C6' | C5' | H5' | 119.5° | 120.0° |
| C5' | C6' | H6' | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA1 | N1 | HN11 | HN12 | 125.2° | 113.8° |
| N1 | CA1 | C1 | CB1 | 123.2° | 120.0° |
| N1 | CA1 | C1 | HA1 | 119.3° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 119.1° | 120.1° |
| N1 | CA1 | C1 | O11 | 150.7° | 30.1° |
| N1 | CA1 | C1 | O12 | 27.3° | 150.0° |
| N1 | CA1 | CB1 | CG1 | 92.3° | 60.0° |
| N1 | CA1 | CB1 | HB11 | 32.9° | 60.0° |
| N1 | CA1 | CB1 | HB12 | 142.4° | 180.0° |
| HN11 | N1 | CA1 | C1 | 180.0° | 173.8° |
| HN11 | N1 | CA1 | CB1 | 57.6° | 53.8° |
| HN11 | N1 | CA1 | HA1 | 59.7° | 66.3° |
| HN12 | N1 | CA1 | C1 | 54.8° | 60.1° |
| HN12 | N1 | CA1 | CB1 | 67.5° | 60.0° |
| HN12 | N1 | CA1 | HA1 | 175.1° | 180.0° |
| C1 | CA1 | CB1 | HA1 | 120.2° | 120.0° |
| CA1 | C1 | O11 | O12 | 178.0° | 179.9° |
| CA1 | C1 | O12 | HO1 | 180.0° | 179.9° |
| C1 | CA1 | CB1 | CG1 | 147.0° | 180.0° |
| C1 | CA1 | CB1 | HB11 | 87.8° | 60.0° |
| C1 | CA1 | CB1 | HB12 | 21.7° | 60.0° |
| CB1 | CA1 | C1 | O11 | 86.1° | 90.0° |
| CB1 | CA1 | C1 | O12 | 95.9° | 90.0° |
| CA1 | CB1 | CG1 | HB11 | 125.3° | 120.0° |
| CA1 | CB1 | CG1 | HB12 | 125.3° | 120.0° |
| CA1 | CB1 | HB11 | HB12 | 115.9° | 120.0° |
| CA1 | CB1 | CG1 | CD1 | 171.8° | 179.9° |
| CA1 | CB1 | CG1 | HG11 | 62.9° | 60.0° |
| CA1 | CB1 | CG1 | HG12 | 46.6° | 60.0° |
| HA1 | CA1 | C1 | O11 | 31.4° | 150.0° |
| HA1 | CA1 | C1 | O12 | 146.6° | 30.1° |
| HA1 | CA1 | CB1 | CG1 | 26.8° | 60.0° |
| HA1 | CA1 | CB1 | HB11 | 152.0° | 180.0° |
| HA1 | CA1 | CB1 | HB12 | 98.5° | 60.0° |
| O11 | C1 | O12 | HO1 | 2.1° | 0.0° |
| CG1 | CB1 | HB11 | HB12 | 115.9° | 120.0° |
| CB1 | CG1 | CD1 | HG11 | 125.3° | 120.0° |
| CB1 | CG1 | CD1 | HG12 | 125.3° | 120.0° |
| CB1 | CG1 | HG11 | HG12 | 118.4° | 120.0° |
| CB1 | CG1 | CD1 | OE1 | 93.0° | 0.1° |
| CB1 | CG1 | CD1 | N2 | 87.2° | 180.0° |
| HB11 | CB1 | CG1 | CD1 | 46.6° | 60.0° |
| HB11 | CB1 | CG1 | HG11 | 171.8° | 180.0° |
| HB11 | CB1 | CG1 | HG12 | 78.7° | 60.0° |
| HB12 | CB1 | CG1 | CD1 | 62.9° | 60.0° |
| HB12 | CB1 | CG1 | HG11 | 62.4° | 60.0° |
| HB12 | CB1 | CG1 | HG12 | 171.9° | 180.0° |
| CD1 | CG1 | HG11 | HG12 | 118.4° | 120.0° |
| CG1 | CD1 | OE1 | N2 | 179.8° | 179.9° |
| CG1 | CD1 | N2 | CA2 | 175.9° | 179.9° |
| CG1 | CD1 | N2 | HN2 | 4.2° | 0.0° |
| HG11 | CG1 | CD1 | OE1 | 141.7° | 120.0° |
| HG11 | CG1 | CD1 | N2 | 38.1° | 60.0° |
| HG12 | CG1 | CD1 | OE1 | 32.2° | 119.9° |
| HG12 | CG1 | CD1 | N2 | 147.6° | 60.0° |
| OE1 | CD1 | N2 | CA2 | 4.3° | 0.0° |
| OE1 | CD1 | N2 | HN2 | 175.7° | 179.9° |
| CD1 | N2 | CA2 | HN2 | 180.0° | 179.9° |
| CD1 | N2 | CA2 | C2 | 113.3° | 90.0° |
| CD1 | N2 | CA2 | CB2 | 132.4° | 150.0° |
| CD1 | N2 | CA2 | HA2 | 11.7° | 30.0° |
| N2 | CA2 | C2 | CB2 | 118.1° | 120.0° |
| N2 | CA2 | C2 | HA2 | 121.7° | 120.0° |
| N2 | CA2 | CB2 | HA2 | 122.5° | 120.0° |
| N2 | CA2 | C2 | O2 | 50.1° | 150.0° |
| N2 | CA2 | C2 | N3 | 130.1° | 30.0° |
| N2 | CA2 | CB2 | SG2 | 62.7° | 60.0° |
| N2 | CA2 | CB2 | HB21 | 62.6° | 60.1° |
| N2 | CA2 | CB2 | HB22 | 172.0° | 180.0° |
| HN2 | N2 | CA2 | C2 | 66.6° | 90.0° |
| HN2 | N2 | CA2 | CB2 | 47.6° | 30.1° |
| HN2 | N2 | CA2 | HA2 | 168.3° | 150.0° |
| C2 | CA2 | CB2 | HA2 | 125.3° | 120.0° |
| CA2 | C2 | O2 | N3 | 179.8° | 180.0° |
| C2 | CA2 | CB2 | SG2 | 174.8° | 179.9° |
| C2 | CA2 | CB2 | HB21 | 49.5° | 59.9° |
| C2 | CA2 | CB2 | HB22 | 59.9° | 60.0° |
| CA2 | C2 | N3 | CA3 | 168.6° | 180.0° |
| CA2 | C2 | N3 | HN3 | 11.4° | 0.0° |
| CB2 | CA2 | C2 | O2 | 68.0° | 90.0° |
| CB2 | CA2 | C2 | N3 | 111.8° | 90.0° |
| CA2 | CB2 | SG2 | HB21 | 125.3° | 120.0° |
| CA2 | CB2 | SG2 | HB22 | 125.2° | 120.0° |
| CA2 | CB2 | HB21 | HB22 | 116.5° | 119.9° |
| CA2 | CB2 | SG2 | C' | 85.1° | 180.0° |
| HA2 | CA2 | C2 | O2 | 171.8° | 30.0° |
| HA2 | CA2 | C2 | N3 | 8.4° | 150.0° |
| HA2 | CA2 | CB2 | SG2 | 59.8° | 60.0° |
| HA2 | CA2 | CB2 | HB21 | 174.9° | 179.9° |
| HA2 | CA2 | CB2 | HB22 | 65.4° | 60.0° |
| O2 | C2 | N3 | CA3 | 11.1° | 0.0° |
| O2 | C2 | N3 | HN3 | 168.9° | 179.9° |
| C2 | N3 | CA3 | HN3 | 180.0° | 180.0° |
| C2 | N3 | CA3 | C3 | 124.0° | 180.0° |
| C2 | N3 | CA3 | HA31 | 110.8° | 60.0° |
| C2 | N3 | CA3 | HA32 | 1.3° | 60.0° |
| SG2 | CB2 | HB21 | HB22 | 116.5° | 120.0° |
| CB2 | SG2 | C' | C1' | 163.0° | 180.0° |
| CB2 | SG2 | C' | H'1 | 37.7° | 60.0° |
| CB2 | SG2 | C' | H'2 | 71.7° | 60.0° |
| HB21 | CB2 | SG2 | C' | 149.6° | 60.0° |
| HB22 | CB2 | SG2 | C' | 40.2° | 60.0° |
| SG2 | C' | C1' | H'1 | 125.3° | 120.0° |
| SG2 | C' | C1' | H'2 | 125.3° | 120.0° |
| SG2 | C' | H'1 | H'2 | 118.6° | 120.0° |
| SG2 | C' | C1' | C2' | 93.9° | 90.3° |
| SG2 | C' | C1' | C6' | 75.2° | 90.0° |
| N3 | CA3 | C3 | HA31 | 125.3° | 120.0° |
| N3 | CA3 | C3 | HA32 | 125.3° | 120.0° |
| N3 | CA3 | HA31 | HA32 | 118.4° | 120.0° |
| N3 | CA3 | C3 | O31 | 8.7° | 0.0° |
| N3 | CA3 | C3 | O32 | 169.0° | 180.0° |
| HN3 | N3 | CA3 | C3 | 56.0° | 0.0° |
| HN3 | N3 | CA3 | HA31 | 69.2° | 119.9° |
| HN3 | N3 | CA3 | HA32 | 178.7° | 120.0° |
| C3 | CA3 | HA31 | HA32 | 118.3° | 120.0° |
| CA3 | C3 | O31 | O32 | 177.5° | 180.0° |
| CA3 | C3 | O32 | HO3 | 180.0° | 180.0° |
| HA31 | CA3 | C3 | O31 | 133.9° | 120.0° |
| HA31 | CA3 | C3 | O32 | 43.7° | 60.0° |
| HA32 | CA3 | C3 | O31 | 116.6° | 120.0° |
| HA32 | CA3 | C3 | O32 | 65.8° | 60.0° |
| O31 | C3 | O32 | HO3 | 2.5° | 0.0° |
| C1' | C' | H'1 | H'2 | 118.5° | 120.0° |
| C' | C1' | C2' | C6' | 169.1° | 179.7° |
| C' | C1' | C2' | C3' | 173.8° | 179.8° |
| C' | C1' | C2' | H2' | 6.3° | 0.3° |
| C' | C1' | C6' | C5' | 174.8° | 180.0° |
| C' | C1' | C6' | H6' | 5.2° | 0.0° |
| H'1 | C' | C1' | C2' | 31.4° | 149.7° |
| H'1 | C' | C1' | C6' | 159.5° | 30.0° |
| H'2 | C' | C1' | C2' | 140.8° | 29.7° |
| H'2 | C' | C1' | C6' | 50.1° | 150.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.5° |
| C1' | C2' | C3' | I3' | 172.0° | 179.7° |
| C1' | C2' | C3' | C4' | 2.8° | 0.5° |
| C2' | C1' | C6' | C5' | 5.3° | 0.3° |
| C2' | C1' | C6' | H6' | 174.8° | 179.7° |
| C6' | C1' | C2' | C3' | 4.6° | 0.5° |
| C6' | C1' | C2' | H2' | 175.4° | 180.0° |
| C1' | C6' | C5' | C4' | 4.1° | 0.0° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | H5' | 175.8° | 180.0° |
| C2' | C3' | I3' | C4' | 175.0° | 179.8° |
| C2' | C3' | C4' | C5' | 1.4° | 0.2° |
| C2' | C3' | C4' | H4' | 178.6° | 179.8° |
| H2' | C2' | C3' | I3' | 8.0° | 0.2° |
| H2' | C2' | C3' | C4' | 177.3° | 180.0° |
| I3' | C3' | C4' | C5' | 173.6° | 180.0° |
| I3' | C3' | C4' | H4' | 6.3° | 0.0° |
| C3' | C4' | C5' | H4' | 179.9° | 180.0° |
| C3' | C4' | C5' | C6' | 2.1° | 0.1° |
| C3' | C4' | C5' | H5' | 177.8° | 180.0° |
| C4' | C5' | C6' | H5' | 179.9° | 180.0° |
| C4' | C5' | C6' | H6' | 175.9° | 180.0° |
| H4' | C4' | C5' | C6' | 178.0° | 179.9° |
| H4' | C4' | C5' | H5' | 2.1° | 0.0° |
| H5' | C5' | C6' | H6' | 4.2° | 0.0° |
