VUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD2 | CG2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.37Å | Aromatic |
| CB2 | CG2 | sing | 1.51Å | 1.46Å | |
| CB2 | CA2 | sing | 1.51Å | 1.55Å | |
| CB1 | CA1 | sing | 1.51Å | 1.52Å | |
| CB1 | CG1 | sing | 1.53Å | 1.54Å | |
| CG2 | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD4 | CG1 | sing | 1.53Å | 1.52Å | |
| CE2 | CZ | doub | 1.39Å | 1.35Å | Aromatic |
| N2 | CA2 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.38Å | Aromatic |
| CA2 | C2 | doub | 1.36Å | 1.44Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.42Å | Aromatic |
| CA1 | N1 | doub | 1.30Å | 1.28Å | |
| CA1 | C1 | sing | 1.47Å | 1.49Å | |
| CZ | CE1 | sing | 1.39Å | 1.37Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.34Å | |
| C1 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| CG1 | CD3 | sing | 1.53Å | 1.54Å | |
| C2 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| N3 | CA3 | sing | 1.46Å | 1.47Å | |
| CA3 | C3 | sing | 1.51Å | 1.56Å | |
| C3 | O3 | doub | 1.21Å | 1.31Å | |
| C3 | OXT | sing | 1.34Å | 1.29Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CB1 | HB1 | sing | 1.09Å | 1.10Å | |
| CB1 | HB1A | sing | 1.09Å | 1.10Å | |
| CG1 | HG1 | sing | 1.09Å | 1.10Å | |
| CD4 | HD4 | sing | 1.09Å | 1.10Å | |
| CD4 | HD4A | sing | 1.09Å | 1.10Å | |
| CD4 | HD4B | sing | 1.09Å | 1.10Å | |
| CD3 | HD3 | sing | 1.09Å | 1.10Å | |
| CD3 | HD3A | sing | 1.09Å | 1.10Å | |
| CD3 | HD3B | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CB2 | HB2 | sing | 1.09Å | 1.10Å | |
| CB2 | H15 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG2 | CD2 | CE2 | 121.1° | 120.1° |
| CD2 | CG2 | CB2 | 111.3° | 119.9° |
| CD2 | CG2 | CD1 | 118.9° | 120.1° |
| CG2 | CD2 | HD2 | 119.5° | 119.9° |
| CD2 | CE2 | CZ | 121.5° | 120.0° |
| CE2 | CD2 | HD2 | 119.5° | 120.0° |
| CD2 | CE2 | HE2 | 119.2° | 120.0° |
| CG2 | CB2 | CA2 | 118.7° | 109.5° |
| CB2 | CG2 | CD1 | 129.3° | 120.0° |
| CG2 | CB2 | HB2 | 107.1° | 109.4° |
| CG2 | CB2 | H15 | 107.1° | 109.5° |
| CB2 | CA2 | N2 | 114.2° | 125.8° |
| CB2 | CA2 | C2 | 141.5° | 125.8° |
| CA2 | CB2 | HB2 | 107.1° | 109.5° |
| CA2 | CB2 | H15 | 107.1° | 109.5° |
| CA1 | CB1 | CG1 | 113.6° | 109.5° |
| CB1 | CA1 | N1 | 114.9° | 120.0° |
| CB1 | CA1 | C1 | 120.7° | 120.0° |
| CA1 | CB1 | HB1 | 108.4° | 109.4° |
| CA1 | CB1 | HB1A | 108.4° | 109.5° |
| CB1 | CG1 | CD4 | 107.6° | 109.5° |
| CB1 | CG1 | CD3 | 116.4° | 109.5° |
| CG1 | CB1 | HB1 | 108.4° | 109.5° |
| CG1 | CB1 | HB1A | 108.4° | 109.5° |
| CB1 | CG1 | HG1 | 107.8° | 109.4° |
| CG2 | CD1 | CE1 | 117.7° | 120.1° |
| CG2 | CD1 | HD1 | 121.2° | 120.0° |
| CD4 | CG1 | CD3 | 108.8° | 109.5° |
| CD4 | CG1 | HG1 | 108.0° | 109.5° |
| CG1 | CD4 | HD4 | 109.5° | 109.5° |
| CG1 | CD4 | HD4A | 109.5° | 109.5° |
| CG1 | CD4 | HD4B | 109.4° | 109.5° |
| CE2 | CZ | CE1 | 118.7° | 119.9° |
| CE2 | CZ | OH | 116.3° | 120.1° |
| CZ | CE2 | HE2 | 119.3° | 120.1° |
| CA2 | N2 | C1 | 109.0° | 109.4° |
| N2 | CA2 | C2 | 103.7° | 108.4° |
| N2 | C1 | CA1 | 119.3° | 125.9° |
| N2 | C1 | N3 | 111.7° | 108.3° |
| CA2 | C2 | N3 | 113.7° | 106.9° |
| CA2 | C2 | O2 | 129.1° | 126.5° |
| CD1 | CE1 | CZ | 122.1° | 119.9° |
| CE1 | CD1 | HD1 | 121.2° | 120.0° |
| CD1 | CE1 | HE1 | 119.0° | 120.1° |
| N1 | CA1 | C1 | 123.3° | 120.0° |
| CA1 | N1 | H | 112.0° | 120.0° |
| CA1 | C1 | N3 | 128.9° | 125.8° |
| CE1 | CZ | OH | 124.9° | 120.0° |
| CZ | CE1 | HE1 | 119.0° | 120.0° |
| CZ | OH | HOH | 109.5° | 114.0° |
| C1 | N3 | C2 | 101.9° | 106.9° |
| C1 | N3 | CA3 | 133.9° | 126.6° |
| CD3 | CG1 | HG1 | 107.8° | 109.4° |
| CG1 | CD3 | HD3 | 109.5° | 109.5° |
| CG1 | CD3 | HD3A | 109.5° | 109.5° |
| CG1 | CD3 | HD3B | 109.5° | 109.5° |
| N3 | C2 | O2 | 117.2° | 126.5° |
| C2 | N3 | CA3 | 124.1° | 126.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| N3 | CA3 | C3 | 120.3° | 109.5° |
| N3 | CA3 | HA32 | 106.7° | 109.4° |
| N3 | CA3 | HA31 | 106.7° | 109.5° |
| CA3 | C3 | O3 | 119.9° | 120.0° |
| CA3 | C3 | OXT | 115.0° | 120.0° |
| C3 | CA3 | HA32 | 106.7° | 109.5° |
| C3 | CA3 | HA31 | 106.7° | 109.5° |
| O3 | C3 | OXT | 125.0° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.1° |
| HA32 | CA3 | HA31 | 109.5° | 109.5° |
| HB1 | CB1 | HB1A | 109.5° | 109.5° |
| HD4 | CD4 | HD4A | 109.5° | 109.4° |
| HD4 | CD4 | HD4B | 109.5° | 109.5° |
| HD4A | CD4 | HD4B | 109.5° | 109.5° |
| HD3 | CD3 | HD3A | 109.5° | 109.5° |
| HD3 | CD3 | HD3B | 109.5° | 109.4° |
| HD3A | CD3 | HD3B | 109.5° | 109.5° |
| HB2 | CB2 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CD2 | CG2 | CB2 | CD1 | 172.0° | 179.7° |
| CD2 | CG2 | CB2 | CA2 | 49.7° | 90.3° |
| CG2 | CD2 | CE2 | CZ | 2.6° | 0.1° |
| CD2 | CG2 | CD1 | CE1 | 2.5° | 0.3° |
| CD2 | CG2 | CB2 | HB2 | 71.6° | 149.7° |
| CD2 | CG2 | CB2 | H15 | 171.0° | 29.8° |
| CD2 | CG2 | CD1 | HD1 | 177.5° | 179.8° |
| CG2 | CD2 | CE2 | HE2 | 177.4° | 180.0° |
| CE2 | CD2 | CG2 | CB2 | 169.7° | 180.0° |
| CE2 | CD2 | CG2 | CD1 | 3.2° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 1.2° | 0.3° |
| CD2 | CE2 | CZ | OH | 179.3° | 180.0° |
| CG2 | CB2 | CA2 | HB2 | 121.3° | 120.0° |
| CG2 | CB2 | CA2 | H15 | 121.3° | 120.0° |
| CG2 | CB2 | CA2 | N2 | 177.5° | 90.2° |
| CG2 | CB2 | CA2 | C2 | 13.3° | 90.0° |
| CB2 | CG2 | CD1 | CE1 | 168.9° | 180.0° |
| CG2 | CB2 | HB2 | H15 | 115.8° | 119.9° |
| CB2 | CG2 | CD1 | HD1 | 11.0° | 0.0° |
| CB2 | CG2 | CD2 | HD2 | 10.3° | 0.0° |
| CA2 | CB2 | CG2 | CD1 | 122.2° | 90.0° |
| CB2 | CA2 | N2 | C2 | 173.1° | 179.8° |
| CB2 | CA2 | N2 | C1 | 173.8° | 179.8° |
| CB2 | CA2 | C2 | N3 | 172.0° | 180.0° |
| CB2 | CA2 | C2 | O2 | 10.0° | 0.0° |
| CA2 | CB2 | HB2 | H15 | 115.8° | 120.0° |
| CA1 | CB1 | CG1 | HB1 | 120.6° | 120.0° |
| CA1 | CB1 | CG1 | HB1A | 120.6° | 120.0° |
| CA1 | CB1 | CG1 | CD4 | 172.6° | 65.0° |
| CB1 | CA1 | C1 | N2 | 5.1° | 175.2° |
| CB1 | CA1 | N1 | C1 | 167.9° | 180.0° |
| CB1 | CA1 | C1 | N3 | 178.9° | 4.8° |
| CA1 | CB1 | CG1 | CD3 | 64.9° | 175.0° |
| CA1 | CB1 | HB1 | HB1A | 118.1° | 120.0° |
| CA1 | CB1 | CG1 | HG1 | 56.3° | 55.0° |
| CB1 | CA1 | N1 | H | 167.9° | 174.9° |
| CB1 | CG1 | CD4 | CD3 | 127.0° | 120.0° |
| CB1 | CG1 | CD4 | HG1 | 116.2° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 76.4° | 5.7° |
| CG1 | CB1 | CA1 | C1 | 115.4° | 174.3° |
| CB1 | CG1 | CD3 | HG1 | 121.3° | 119.9° |
| CG1 | CB1 | HB1 | HB1A | 118.1° | 120.0° |
| CB1 | CG1 | CD4 | HD4 | 180.0° | 180.0° |
| CB1 | CG1 | CD4 | HD4A | 60.0° | 60.0° |
| CB1 | CG1 | CD4 | HD4B | 60.0° | 60.0° |
| CB1 | CG1 | CD3 | HD3 | 180.0° | 59.9° |
| CB1 | CG1 | CD3 | HD3A | 60.0° | 180.0° |
| CB1 | CG1 | CD3 | HD3B | 60.0° | 60.0° |
| CG2 | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 1.3° | 0.0° |
| CD1 | CG2 | CB2 | HB2 | 116.4° | 30.1° |
| CD1 | CG2 | CB2 | H15 | 0.9° | 150.0° |
| CG2 | CD1 | CE1 | HE1 | 178.7° | 179.9° |
| CD1 | CG2 | CD2 | HD2 | 176.8° | 179.8° |
| CD4 | CG1 | CD3 | HG1 | 116.9° | 120.0° |
| CD4 | CG1 | CB1 | HB1 | 66.7° | 55.0° |
| CD4 | CG1 | CB1 | HB1A | 52.0° | 175.0° |
| CG1 | CD4 | HD4 | HD4A | 120.0° | 120.0° |
| CG1 | CD4 | HD4 | HD4B | 120.0° | 120.0° |
| CG1 | CD4 | HD4A | HD4B | 119.9° | 120.0° |
| CD4 | CG1 | CD3 | HD3 | 58.2° | 180.0° |
| CD4 | CG1 | CD3 | HD3A | 178.2° | 60.0° |
| CD4 | CG1 | CD3 | HD3B | 61.8° | 60.1° |
| CE2 | CZ | CE1 | CD1 | 0.6° | 0.3° |
| CE2 | CZ | CE1 | OH | 179.4° | 179.7° |
| CE2 | CZ | CE1 | HE1 | 179.4° | 179.8° |
| CZ | CE2 | CD2 | HD2 | 177.4° | 179.9° |
| CE2 | CZ | OH | HOH | 180.0° | 90.0° |
| CA2 | N2 | C1 | CA1 | 175.9° | 179.9° |
| CA2 | N2 | C1 | N3 | 0.7° | 0.1° |
| N2 | CA2 | C2 | N3 | 2.2° | 0.2° |
| N2 | CA2 | C2 | O2 | 179.8° | 179.8° |
| N2 | CA2 | CB2 | HB2 | 61.1° | 29.8° |
| N2 | CA2 | CB2 | H15 | 56.2° | 149.8° |
| C1 | N2 | CA2 | C2 | 0.8° | 0.0° |
| N2 | C1 | CA1 | N1 | 162.1° | 4.8° |
| N2 | C1 | CA1 | N3 | 176.0° | 180.0° |
| N2 | C1 | N3 | C2 | 2.0° | 0.2° |
| N2 | C1 | N3 | CA3 | 177.6° | 180.0° |
| CA2 | C2 | N3 | C1 | 2.5° | 0.2° |
| CA2 | C2 | N3 | O2 | 178.3° | 180.0° |
| CA2 | C2 | N3 | CA3 | 178.7° | 180.0° |
| C2 | CA2 | CB2 | HB2 | 108.0° | 150.0° |
| C2 | CA2 | CB2 | H15 | 134.6° | 30.0° |
| CA2 | C2 | O2 | HO2 | 180.0° | 90.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | OH | 180.0° | 179.9° |
| N1 | CA1 | C1 | N3 | 13.8° | 175.2° |
| N1 | CA1 | CB1 | HB1 | 44.2° | 125.7° |
| N1 | CA1 | CB1 | HB1A | 163.0° | 114.3° |
| CA1 | C1 | N3 | C2 | 174.3° | 179.8° |
| CA1 | C1 | N3 | CA3 | 1.3° | 0.0° |
| C1 | CA1 | CB1 | HB1 | 124.0° | 54.3° |
| C1 | CA1 | CB1 | HB1A | 5.3° | 65.7° |
| C1 | CA1 | N1 | H | 0.0° | 5.1° |
| CZ | CE1 | CD1 | HD1 | 178.8° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 178.8° | 179.7° |
| CE1 | CZ | OH | HOH | 0.6° | 90.3° |
| OH | CZ | CE1 | HE1 | 0.1° | 0.1° |
| OH | CZ | CE2 | HE2 | 0.7° | 0.1° |
| C1 | N3 | C2 | CA3 | 176.2° | 179.7° |
| C1 | N3 | C2 | O2 | 179.2° | 179.8° |
| C1 | N3 | CA3 | C3 | 58.6° | 85.0° |
| C1 | N3 | CA3 | HA32 | 179.9° | 35.0° |
| C1 | N3 | CA3 | HA31 | 62.9° | 155.0° |
| CD3 | CG1 | CB1 | HB1 | 55.7° | 65.0° |
| CD3 | CG1 | CB1 | HB1A | 174.4° | 55.0° |
| CD3 | CG1 | CD4 | HD4 | 53.0° | 60.0° |
| CD3 | CG1 | CD4 | HD4A | 67.0° | 180.0° |
| CD3 | CG1 | CD4 | HD4B | 173.0° | 60.0° |
| CG1 | CD3 | HD3 | HD3A | 120.0° | 120.0° |
| CG1 | CD3 | HD3 | HD3B | 120.0° | 120.0° |
| CG1 | CD3 | HD3A | HD3B | 120.0° | 120.0° |
| C2 | N3 | CA3 | C3 | 126.6° | 95.3° |
| C2 | N3 | CA3 | HA32 | 5.1° | 144.7° |
| C2 | N3 | CA3 | HA31 | 111.9° | 24.7° |
| N3 | C2 | O2 | HO2 | 2.0° | 90.0° |
| O2 | C2 | N3 | CA3 | 3.1° | 0.0° |
| N3 | CA3 | C3 | HA32 | 121.5° | 120.0° |
| N3 | CA3 | C3 | HA31 | 121.5° | 120.0° |
| N3 | CA3 | C3 | O3 | 163.5° | 0.0° |
| N3 | CA3 | C3 | OXT | 17.6° | 179.7° |
| N3 | CA3 | HA32 | HA31 | 115.1° | 120.0° |
| CA3 | C3 | O3 | OXT | 178.8° | 179.7° |
| C3 | CA3 | HA32 | HA31 | 115.1° | 120.0° |
| CA3 | C3 | OXT | HXT | 178.8° | 179.7° |
| O3 | C3 | CA3 | HA32 | 75.0° | 120.0° |
| O3 | C3 | CA3 | HA31 | 42.0° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| OXT | C3 | CA3 | HA32 | 103.9° | 59.7° |
| OXT | C3 | CA3 | HA31 | 139.1° | 60.3° |
| HB1 | CB1 | CG1 | HG1 | 176.9° | 175.0° |
| HB1A | CB1 | CG1 | HG1 | 64.3° | 65.0° |
| HG1 | CG1 | CD4 | HD4 | 63.8° | 60.0° |
| HG1 | CG1 | CD4 | HD4A | 176.2° | 60.0° |
| HG1 | CG1 | CD4 | HD4B | 56.2° | 180.0° |
| HG1 | CG1 | CD3 | HD3 | 58.7° | 60.0° |
| HG1 | CG1 | CD3 | HD3A | 61.3° | 60.0° |
| HG1 | CG1 | CD3 | HD3B | 178.7° | 179.9° |
| HD4 | CD4 | HD4A | HD4B | 120.0° | 120.0° |
| HD3 | CD3 | HD3A | HD3B | 120.0° | 119.9° |
| HD1 | CD1 | CE1 | HE1 | 1.3° | 0.0° |
| HD2 | CD2 | CE2 | HE2 | 2.6° | 0.0° |
