IBG
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 | 1.52Å | |
| CA1 | CB1 | sing | 1.53Å | 1.54Å | |
| CA1 | HA1C | sing | 1.09Å | 1.11Å | |
| C1 | O11 | doub | 1.21Å | 1.22Å | |
| C1 | O12 | sing | 1.34Å | 1.24Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| CB1 | CG1 | sing | 1.53Å | 1.52Å | |
| CB1 | HCB1 | sing | 1.09Å | 1.11Å | |
| CB1 | HCB2 | sing | 1.09Å | 1.11Å | |
| CG1 | CD1 | sing | 1.51Å | 1.52Å | |
| CG1 | HCG1 | sing | 1.09Å | 1.12Å | |
| CG1 | HCG2 | sing | 1.09Å | 1.11Å | |
| CD1 | OE1 | doub | 1.21Å | 1.26Å | |
| CD1 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | CA2 | sing | 1.46Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| CA2 | C2 | sing | 1.51Å | 1.52Å | |
| CA2 | CB2 | sing | 1.53Å | 1.53Å | |
| CA2 | HA2C | sing | 1.09Å | 1.12Å | |
| C2 | O2 | doub | 1.21Å | 1.26Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| CB2 | SG2 | sing | 1.81Å | 1.83Å | |
| CB2 | HB21 | sing | 1.09Å | 1.12Å | |
| CB2 | HB22 | sing | 1.09Å | 1.11Å | |
| SG2 | CS | sing | 1.81Å | 1.86Å | |
| N3 | CA3 | sing | 1.46Å | 1.45Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| CA3 | C3 | sing | 1.51Å | 1.51Å | |
| CA3 | HC31 | sing | 1.09Å | 1.12Å | |
| CA3 | HC32 | sing | 1.09Å | 1.11Å | |
| C3 | O31 | sing | 1.34Å | 1.24Å | |
| C3 | O32 | doub | 1.21Å | 1.23Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å | |
| CS | C1S | sing | 1.51Å | 1.54Å | |
| CS | HCS1 | sing | 1.09Å | 1.11Å | |
| CS | HCS2 | sing | 1.09Å | 1.11Å | |
| C1S | C2S | doub | 1.38Å | 1.42Å | Aromatic |
| C1S | C6S | sing | 1.38Å | 1.42Å | Aromatic |
| C2S | C3S | sing | 1.38Å | 1.43Å | Aromatic |
| C2S | I2S | sing | 2.09Å | 2.16Å | |
| C3S | C4S | doub | 1.38Å | 1.39Å | Aromatic |
| C3S | H3S | sing | 1.08Å | 1.10Å | |
| C4S | C5S | sing | 1.38Å | 1.41Å | Aromatic |
| C4S | H4S | sing | 1.08Å | 1.10Å | |
| C5S | C6S | doub | 1.38Å | 1.42Å | Aromatic |
| C5S | H5S | sing | 1.08Å | 1.10Å | |
| C6S | H6S | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA1 | N1 | HN11 | 113.5° | 106.7° |
| CA1 | N1 | HN12 | 106.0° | 106.7° |
| N1 | CA1 | C1 | 106.0° | 109.5° |
| N1 | CA1 | CB1 | 108.9° | 109.4° |
| N1 | CA1 | HA1C | 113.7° | 109.5° |
| HN11 | N1 | HN12 | 113.5° | 106.7° |
| C1 | CA1 | CB1 | 113.7° | 109.5° |
| C1 | CA1 | HA1C | 108.9° | 109.5° |
| CA1 | C1 | O11 | 117.8° | 120.0° |
| CA1 | C1 | O12 | 119.2° | 120.0° |
| CB1 | CA1 | HA1C | 105.9° | 109.5° |
| CA1 | CB1 | CG1 | 111.0° | 109.5° |
| CA1 | CB1 | HCB1 | 111.6° | 109.5° |
| CA1 | CB1 | HCB2 | 111.6° | 109.5° |
| O11 | C1 | O12 | 123.0° | 120.0° |
| C1 | O12 | H12 | 119.2° | 120.0° |
| CG1 | CB1 | HCB1 | 111.6° | 109.5° |
| CG1 | CB1 | HCB2 | 111.6° | 109.4° |
| CB1 | CG1 | CD1 | 113.6° | 109.5° |
| CB1 | CG1 | HCG1 | 110.7° | 109.5° |
| CB1 | CG1 | HCG2 | 110.7° | 109.4° |
| HCB1 | CB1 | HCB2 | 98.8° | 109.4° |
| CD1 | CG1 | HCG1 | 110.7° | 109.5° |
| CD1 | CG1 | HCG2 | 110.7° | 109.4° |
| CG1 | CD1 | OE1 | 123.4° | 120.0° |
| CG1 | CD1 | N2 | 111.9° | 120.0° |
| HCG1 | CG1 | HCG2 | 99.6° | 109.5° |
| OE1 | CD1 | N2 | 124.8° | 120.0° |
| CD1 | N2 | CA2 | 122.2° | 120.0° |
| CD1 | N2 | HN2 | 113.7° | 120.0° |
| CA2 | N2 | HN2 | 124.1° | 120.0° |
| N2 | CA2 | C2 | 109.7° | 109.5° |
| N2 | CA2 | CB2 | 111.6° | 109.5° |
| N2 | CA2 | HA2C | 107.3° | 109.4° |
| C2 | CA2 | CB2 | 107.6° | 109.4° |
| C2 | CA2 | HA2C | 111.3° | 109.5° |
| CA2 | C2 | O2 | 119.4° | 120.0° |
| CA2 | C2 | N3 | 116.3° | 120.0° |
| CB2 | CA2 | HA2C | 109.4° | 109.5° |
| CA2 | CB2 | SG2 | 117.7° | 109.4° |
| CA2 | CB2 | HB21 | 109.3° | 109.5° |
| CA2 | CB2 | HB22 | 109.2° | 109.6° |
| O2 | C2 | N3 | 124.3° | 119.9° |
| C2 | N3 | CA3 | 122.0° | 120.1° |
| C2 | N3 | HN3 | 115.2° | 119.9° |
| SG2 | CB2 | HB21 | 109.2° | 109.4° |
| SG2 | CB2 | HB22 | 109.3° | 109.5° |
| CB2 | SG2 | CS | 97.3° | 100.0° |
| HB21 | CB2 | HB22 | 100.9° | 109.5° |
| SG2 | CS | C1S | 108.3° | 109.5° |
| SG2 | CS | HCS1 | 112.6° | 109.5° |
| SG2 | CS | HCS2 | 112.6° | 109.4° |
| CA3 | N3 | HN3 | 122.8° | 120.0° |
| N3 | CA3 | C3 | 113.3° | 109.5° |
| N3 | CA3 | HC31 | 110.8° | 109.5° |
| N3 | CA3 | HC32 | 110.8° | 109.5° |
| C3 | CA3 | HC31 | 110.8° | 109.4° |
| C3 | CA3 | HC32 | 110.8° | 109.5° |
| CA3 | C3 | O31 | 116.3° | 120.0° |
| CA3 | C3 | O32 | 118.9° | 120.0° |
| HC31 | CA3 | HC32 | 99.5° | 109.5° |
| O31 | C3 | O32 | 124.8° | 120.0° |
| C3 | O31 | H31 | 116.3° | 120.0° |
| C1S | CS | HCS1 | 112.6° | 109.5° |
| C1S | CS | HCS2 | 112.6° | 109.5° |
| CS | C1S | C2S | 123.2° | 120.0° |
| CS | C1S | C6S | 118.6° | 120.0° |
| HCS1 | CS | HCS2 | 97.8° | 109.5° |
| C2S | C1S | C6S | 118.2° | 120.0° |
| C1S | C2S | C3S | 120.3° | 120.0° |
| C1S | C2S | I2S | 122.6° | 120.0° |
| C1S | C6S | C5S | 120.3° | 120.0° |
| C1S | C6S | H6S | 119.7° | 120.0° |
| C3S | C2S | I2S | 117.1° | 120.0° |
| C2S | C3S | C4S | 121.5° | 120.0° |
| C2S | C3S | H3S | 120.6° | 120.0° |
| C4S | C3S | H3S | 117.9° | 120.0° |
| C3S | C4S | C5S | 118.1° | 120.0° |
| C3S | C4S | H4S | 120.4° | 120.0° |
| C5S | C4S | H4S | 121.6° | 120.0° |
| C4S | C5S | C6S | 121.6° | 120.0° |
| C4S | C5S | H5S | 118.8° | 120.0° |
| C6S | C5S | H5S | 119.5° | 120.0° |
| C5S | C6S | H6S | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA1 | N1 | HN11 | HN12 | 121.1° | 113.8° |
| N1 | CA1 | C1 | CB1 | 119.5° | 119.9° |
| N1 | CA1 | C1 | HA1C | 122.6° | 120.0° |
| N1 | CA1 | CB1 | HA1C | 122.6° | 120.0° |
| N1 | CA1 | C1 | O11 | 142.8° | 30.0° |
| N1 | CA1 | C1 | O12 | 37.0° | 150.0° |
| N1 | CA1 | CB1 | CG1 | 179.2° | 60.0° |
| N1 | CA1 | CB1 | HCB1 | 53.9° | 60.0° |
| N1 | CA1 | CB1 | HCB2 | 55.6° | 180.0° |
| HN11 | N1 | CA1 | C1 | 54.7° | 60.0° |
| HN11 | N1 | CA1 | CB1 | 67.9° | 60.0° |
| HN11 | N1 | CA1 | HA1C | 174.2° | 180.0° |
| HN12 | N1 | CA1 | C1 | 180.0° | 173.8° |
| HN12 | N1 | CA1 | CB1 | 57.4° | 53.8° |
| HN12 | N1 | CA1 | HA1C | 60.5° | 66.2° |
| C1 | CA1 | CB1 | HA1C | 119.5° | 120.0° |
| CA1 | C1 | O11 | O12 | 179.8° | 180.0° |
| CA1 | C1 | O12 | H12 | 180.0° | 180.0° |
| C1 | CA1 | CB1 | CG1 | 61.3° | 180.0° |
| C1 | CA1 | CB1 | HCB1 | 64.0° | 60.0° |
| C1 | CA1 | CB1 | HCB2 | 173.4° | 60.0° |
| CB1 | CA1 | C1 | O11 | 97.7° | 89.9° |
| CB1 | CA1 | C1 | O12 | 82.5° | 90.0° |
| CA1 | CB1 | CG1 | HCB1 | 125.3° | 120.1° |
| CA1 | CB1 | CG1 | HCB2 | 125.3° | 120.0° |
| CA1 | CB1 | HCB1 | HCB2 | 117.5° | 120.0° |
| CA1 | CB1 | CG1 | CD1 | 176.3° | 180.0° |
| CA1 | CB1 | CG1 | HCG1 | 58.4° | 59.9° |
| CA1 | CB1 | CG1 | HCG2 | 51.0° | 60.1° |
| HA1C | CA1 | C1 | O11 | 20.2° | 150.0° |
| HA1C | CA1 | C1 | O12 | 159.6° | 30.0° |
| HA1C | CA1 | CB1 | CG1 | 58.2° | 59.9° |
| HA1C | CA1 | CB1 | HCB1 | 176.5° | 180.0° |
| HA1C | CA1 | CB1 | HCB2 | 67.1° | 60.0° |
| O11 | C1 | O12 | H12 | 0.2° | 0.0° |
| CG1 | CB1 | HCB1 | HCB2 | 117.5° | 119.9° |
| CB1 | CG1 | CD1 | HCG1 | 125.3° | 120.1° |
| CB1 | CG1 | CD1 | HCG2 | 125.2° | 119.9° |
| CB1 | CG1 | HCG1 | HCG2 | 116.5° | 119.9° |
| CB1 | CG1 | CD1 | OE1 | 0.9° | 0.1° |
| CB1 | CG1 | CD1 | N2 | 177.9° | 180.0° |
| HCB1 | CB1 | CG1 | CD1 | 51.0° | 59.9° |
| HCB1 | CB1 | CG1 | HCG1 | 176.3° | 180.0° |
| HCB1 | CB1 | CG1 | HCG2 | 74.3° | 60.0° |
| HCB2 | CB1 | CG1 | CD1 | 58.5° | 60.0° |
| HCB2 | CB1 | CG1 | HCG1 | 66.8° | 60.0° |
| HCB2 | CB1 | CG1 | HCG2 | 176.3° | 180.0° |
| CD1 | CG1 | HCG1 | HCG2 | 116.6° | 120.0° |
| CG1 | CD1 | OE1 | N2 | 178.7° | 179.9° |
| CG1 | CD1 | N2 | CA2 | 178.2° | 180.0° |
| CG1 | CD1 | N2 | HN2 | 1.8° | 0.1° |
| HCG1 | CG1 | CD1 | OE1 | 124.3° | 120.0° |
| HCG1 | CG1 | CD1 | N2 | 56.8° | 59.9° |
| HCG2 | CG1 | CD1 | OE1 | 126.2° | 120.0° |
| HCG2 | CG1 | CD1 | N2 | 52.7° | 60.1° |
| OE1 | CD1 | N2 | CA2 | 0.6° | 0.1° |
| OE1 | CD1 | N2 | HN2 | 179.4° | 180.0° |
| CD1 | N2 | CA2 | HN2 | 180.0° | 179.9° |
| CD1 | N2 | CA2 | C2 | 140.7° | 89.9° |
| CD1 | N2 | CA2 | CB2 | 100.1° | 150.1° |
| CD1 | N2 | CA2 | HA2C | 19.7° | 30.0° |
| N2 | CA2 | C2 | CB2 | 121.6° | 120.0° |
| N2 | CA2 | C2 | HA2C | 118.6° | 119.9° |
| N2 | CA2 | CB2 | HA2C | 118.6° | 120.0° |
| N2 | CA2 | C2 | O2 | 165.7° | 150.0° |
| N2 | CA2 | C2 | N3 | 14.7° | 30.0° |
| N2 | CA2 | CB2 | SG2 | 58.0° | 60.0° |
| N2 | CA2 | CB2 | HB21 | 176.8° | 60.0° |
| N2 | CA2 | CB2 | HB22 | 67.3° | 180.0° |
| HN2 | N2 | CA2 | C2 | 39.3° | 90.0° |
| HN2 | N2 | CA2 | CB2 | 79.8° | 30.0° |
| HN2 | N2 | CA2 | HA2C | 160.3° | 150.1° |
| C2 | CA2 | CB2 | HA2C | 121.0° | 120.0° |
| CA2 | C2 | O2 | N3 | 179.6° | 180.0° |
| C2 | CA2 | CB2 | SG2 | 178.4° | 180.0° |
| C2 | CA2 | CB2 | HB21 | 56.4° | 60.1° |
| C2 | CA2 | CB2 | HB22 | 53.1° | 60.0° |
| CA2 | C2 | N3 | CA3 | 172.5° | 180.0° |
| CA2 | C2 | N3 | HN3 | 7.5° | 0.0° |
| CB2 | CA2 | C2 | O2 | 44.1° | 90.0° |
| CB2 | CA2 | C2 | N3 | 136.3° | 90.0° |
| CA2 | CB2 | SG2 | HB21 | 125.3° | 119.9° |
| CA2 | CB2 | SG2 | HB22 | 125.3° | 120.1° |
| CA2 | CB2 | HB21 | HB22 | 115.0° | 120.1° |
| CA2 | CB2 | SG2 | CS | 67.4° | 180.0° |
| HA2C | CA2 | C2 | O2 | 75.7° | 30.0° |
| HA2C | CA2 | C2 | N3 | 103.9° | 149.9° |
| HA2C | CA2 | CB2 | SG2 | 60.6° | 60.0° |
| HA2C | CA2 | CB2 | HB21 | 64.6° | 179.9° |
| HA2C | CA2 | CB2 | HB22 | 174.1° | 60.0° |
| O2 | C2 | N3 | CA3 | 7.9° | 0.1° |
| O2 | C2 | N3 | HN3 | 172.1° | 180.0° |
| C2 | N3 | CA3 | HN3 | 180.0° | 179.9° |
| C2 | N3 | CA3 | C3 | 113.5° | 180.0° |
| C2 | N3 | CA3 | HC31 | 121.2° | 60.1° |
| C2 | N3 | CA3 | HC32 | 11.8° | 59.9° |
| SG2 | CB2 | HB21 | HB22 | 115.0° | 120.0° |
| CB2 | SG2 | CS | C1S | 164.3° | 180.0° |
| CB2 | SG2 | CS | HCS1 | 39.0° | 60.0° |
| CB2 | SG2 | CS | HCS2 | 70.5° | 60.0° |
| HB21 | CB2 | SG2 | CS | 57.9° | 60.0° |
| HB22 | CB2 | SG2 | CS | 167.4° | 59.9° |
| SG2 | CS | C1S | HCS1 | 125.3° | 120.0° |
| SG2 | CS | C1S | HCS2 | 125.3° | 120.0° |
| SG2 | CS | HCS1 | HCS2 | 118.6° | 120.0° |
| SG2 | CS | C1S | C2S | 71.5° | 90.2° |
| SG2 | CS | C1S | C6S | 108.8° | 90.0° |
| N3 | CA3 | C3 | HC31 | 125.2° | 120.0° |
| N3 | CA3 | C3 | HC32 | 125.2° | 120.1° |
| N3 | CA3 | HC31 | HC32 | 116.6° | 120.0° |
| N3 | CA3 | C3 | O31 | 178.5° | 180.0° |
| N3 | CA3 | C3 | O32 | 0.9° | 0.0° |
| HN3 | N3 | CA3 | C3 | 66.5° | 0.0° |
| HN3 | N3 | CA3 | HC31 | 58.8° | 120.0° |
| HN3 | N3 | CA3 | HC32 | 168.2° | 120.0° |
| C3 | CA3 | HC31 | HC32 | 116.7° | 120.0° |
| CA3 | C3 | O31 | O32 | 179.4° | 180.0° |
| CA3 | C3 | O31 | H31 | 180.0° | 180.0° |
| HC31 | CA3 | C3 | O31 | 53.3° | 60.0° |
| HC31 | CA3 | C3 | O32 | 126.1° | 120.0° |
| HC32 | CA3 | C3 | O31 | 56.2° | 60.0° |
| HC32 | CA3 | C3 | O32 | 124.4° | 120.0° |
| O32 | C3 | O31 | H31 | 0.7° | 0.0° |
| C1S | CS | HCS1 | HCS2 | 118.5° | 120.0° |
| CS | C1S | C2S | C6S | 179.7° | 179.8° |
| CS | C1S | C2S | C3S | 179.9° | 179.8° |
| CS | C1S | C2S | I2S | 0.1° | 0.2° |
| CS | C1S | C6S | C5S | 179.8° | 180.0° |
| CS | C1S | C6S | H6S | 0.2° | 0.0° |
| HCS1 | CS | C1S | C2S | 163.3° | 149.8° |
| HCS1 | CS | C1S | C6S | 16.5° | 30.0° |
| HCS2 | CS | C1S | C2S | 53.8° | 29.8° |
| HCS2 | CS | C1S | C6S | 125.9° | 150.0° |
| C1S | C2S | C3S | I2S | 179.9° | 179.5° |
| C1S | C2S | C3S | C4S | 0.2° | 0.5° |
| C1S | C2S | C3S | H3S | 179.8° | 179.8° |
| C2S | C1S | C6S | C5S | 0.1° | 0.2° |
| C2S | C1S | C6S | H6S | 179.9° | 179.8° |
| C6S | C1S | C2S | C3S | 0.1° | 0.4° |
| C6S | C1S | C2S | I2S | 179.8° | 180.0° |
| C1S | C6S | C5S | C4S | 0.1° | 0.0° |
| C1S | C6S | C5S | H6S | 180.0° | 180.0° |
| C1S | C6S | C5S | H5S | 179.9° | 180.0° |
| C2S | C3S | C4S | H3S | 180.0° | 179.8° |
| C2S | C3S | C4S | C5S | 0.2° | 0.3° |
| C2S | C3S | C4S | H4S | 179.8° | 179.8° |
| I2S | C2S | C3S | C4S | 179.8° | 180.0° |
| I2S | C2S | C3S | H3S | 0.3° | 0.2° |
| C3S | C4S | C5S | H4S | 180.0° | 179.9° |
| C3S | C4S | C5S | C6S | 0.1° | 0.1° |
| C3S | C4S | C5S | H5S | 179.9° | 180.0° |
| H3S | C3S | C4S | C5S | 179.8° | 179.9° |
| H3S | C3S | C4S | H4S | 0.2° | 0.0° |
| C4S | C5S | C6S | H5S | 180.0° | 180.0° |
| C4S | C5S | C6S | H6S | 179.9° | 180.0° |
| H4S | C4S | C5S | C6S | 179.8° | 180.0° |
| H4S | C4S | C5S | H5S | 0.2° | 0.1° |
| H5S | C5S | C6S | H6S | 0.1° | 0.0° |
