BJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OE1 | CD3 | doub | 1.21Å | 1.26Å | |
| OE2 | CD3 | sing | 1.34Å | 1.26Å | |
| CD3 | CG1 | sing | 1.51Å | 1.53Å | |
| CG1 | CB1 | sing | 1.53Å | 1.53Å | |
| CB1 | CA1 | sing | 1.51Å | 1.52Å | |
| N1 | CA1 | sing | 1.34Å | 1.35Å | |
| CA1 | C1 | doub | 1.40Å | 1.42Å | |
| C1 | N2 | sing | 1.32Å | 1.41Å | |
| C1 | N3 | sing | 1.39Å | 1.46Å | |
| N2 | CA2 | doub | 1.34Å | 1.41Å | |
| N3 | CA3 | sing | 1.46Å | 1.45Å | |
| N3 | C2 | sing | 1.35Å | 1.48Å | |
| CA2 | CB2 | sing | 1.40Å | 1.41Å | |
| CA2 | C2 | sing | 1.47Å | 1.50Å | |
| CA3 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O3 | doub | 1.21Å | 1.25Å | |
| CB2 | CG2 | doub | 1.40Å | 1.52Å | |
| C2 | O2 | doub | 1.22Å | 1.19Å | |
| CD1 | CG2 | sing | 1.41Å | 1.38Å | |
| CD1 | CE1 | doub | 1.36Å | 1.38Å | |
| CG2 | CD2 | sing | 1.41Å | 1.38Å | |
| CE1 | CZ | sing | 1.41Å | 1.39Å | |
| CD2 | CE2 | doub | 1.36Å | 1.38Å | |
| CZ | CE2 | sing | 1.41Å | 1.38Å | |
| CZ | OH | doub | 1.22Å | 1.40Å | |
| C3 | OXT | sing | 1.34Å | 1.31Å | |
| OE2 | H1 | sing | 0.97Å | 0.95Å | |
| CG1 | H11 | sing | 1.09Å | 1.10Å | |
| CG1 | H12 | sing | 1.09Å | 1.10Å | |
| CB1 | H10 | sing | 1.09Å | 1.10Å | |
| CB1 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB2 | H13 | sing | 1.08Å | 1.08Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å | |
| CE1 | H16 | sing | 1.08Å | 1.08Å | |
| CE2 | H18 | sing | 1.08Å | 1.08Å | |
| CD2 | H19 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OE1 | CD3 | OE2 | 119.8° | 120.0° |
| OE1 | CD3 | CG1 | 119.9° | 120.0° |
| OE2 | CD3 | CG1 | 120.3° | 120.0° |
| CD3 | OE2 | H1 | 109.5° | 117.0° |
| CD3 | CG1 | CB1 | 110.1° | 109.5° |
| CD3 | CG1 | H11 | 109.3° | 109.5° |
| CD3 | CG1 | H12 | 109.3° | 109.5° |
| CG1 | CB1 | CA1 | 106.8° | 109.4° |
| CB1 | CG1 | H11 | 109.3° | 109.5° |
| CB1 | CG1 | H12 | 109.3° | 109.5° |
| CG1 | CB1 | H10 | 110.1° | 109.5° |
| CG1 | CB1 | H9 | 110.1° | 109.4° |
| CB1 | CA1 | N1 | 118.8° | 120.0° |
| CB1 | CA1 | C1 | 116.9° | 120.0° |
| CA1 | CB1 | H10 | 110.2° | 109.5° |
| CA1 | CB1 | H9 | 110.1° | 109.5° |
| N1 | CA1 | C1 | 121.6° | 120.0° |
| CA1 | N1 | H2 | 109.5° | 120.0° |
| CA1 | N1 | H | 109.5° | 120.0° |
| CA1 | C1 | N2 | 121.7° | 124.8° |
| CA1 | C1 | N3 | 129.0° | 124.8° |
| N2 | C1 | N3 | 109.3° | 110.5° |
| C1 | N2 | CA2 | 110.6° | 109.7° |
| C1 | N3 | CA3 | 128.2° | 126.3° |
| C1 | N3 | C2 | 106.4° | 107.6° |
| N2 | CA2 | CB2 | 121.9° | 126.6° |
| N2 | CA2 | C2 | 107.1° | 106.7° |
| CA3 | N3 | C2 | 125.3° | 126.2° |
| N3 | CA3 | C3 | 112.3° | 109.5° |
| N3 | CA3 | HA31 | 108.7° | 109.5° |
| N3 | CA3 | HA32 | 108.7° | 109.4° |
| N3 | C2 | CA2 | 106.6° | 105.6° |
| N3 | C2 | O2 | 125.1° | 127.2° |
| CB2 | CA2 | C2 | 131.0° | 126.7° |
| CA2 | CB2 | CG2 | 132.8° | 120.0° |
| CA2 | CB2 | H13 | 113.6° | 120.0° |
| CA2 | C2 | O2 | 128.3° | 127.2° |
| CA3 | C3 | O3 | 117.4° | 120.0° |
| CA3 | C3 | OXT | 116.5° | 120.0° |
| C3 | CA3 | HA31 | 108.8° | 109.5° |
| C3 | CA3 | HA32 | 108.8° | 109.4° |
| O3 | C3 | OXT | 126.1° | 120.0° |
| CB2 | CG2 | CD1 | 119.6° | 120.0° |
| CB2 | CG2 | CD2 | 119.7° | 120.1° |
| CG2 | CB2 | H13 | 113.6° | 120.0° |
| CG2 | CD1 | CE1 | 119.2° | 120.0° |
| CD1 | CG2 | CD2 | 120.7° | 119.9° |
| CG2 | CD1 | H15 | 120.4° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CE1 | CD1 | H15 | 120.4° | 120.0° |
| CD1 | CE1 | H16 | 120.0° | 120.0° |
| CG2 | CD2 | CE2 | 120.2° | 120.0° |
| CG2 | CD2 | H19 | 119.9° | 120.0° |
| CE1 | CZ | CE2 | 120.5° | 120.1° |
| CE1 | CZ | OH | 120.4° | 119.9° |
| CZ | CE1 | H16 | 120.0° | 120.0° |
| CD2 | CE2 | CZ | 119.3° | 120.0° |
| CD2 | CE2 | H18 | 120.3° | 120.0° |
| CE2 | CD2 | H19 | 119.9° | 120.0° |
| CE2 | CZ | OH | 119.1° | 120.0° |
| CZ | CE2 | H18 | 120.3° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H11 | CG1 | H12 | 109.5° | 109.5° |
| H10 | CB1 | H9 | 109.5° | 109.5° |
| H2 | N1 | H | 109.5° | 120.0° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OE1 | CD3 | OE2 | CG1 | 179.8° | 179.7° |
| OE1 | CD3 | CG1 | CB1 | 59.1° | 0.0° |
| OE1 | CD3 | OE2 | H1 | 0.0° | 0.0° |
| OE1 | CD3 | CG1 | H11 | 179.2° | 120.0° |
| OE1 | CD3 | CG1 | H12 | 61.0° | 120.0° |
| OE2 | CD3 | CG1 | CB1 | 121.1° | 179.7° |
| OE2 | CD3 | CG1 | H11 | 1.0° | 60.3° |
| OE2 | CD3 | CG1 | H12 | 118.8° | 59.7° |
| CD3 | CG1 | CB1 | H11 | 120.1° | 120.0° |
| CD3 | CG1 | CB1 | H12 | 120.1° | 120.0° |
| CD3 | CG1 | CB1 | CA1 | 151.6° | 180.0° |
| CG1 | CD3 | OE2 | H1 | 179.8° | 179.7° |
| CD3 | CG1 | H11 | H12 | 119.7° | 120.0° |
| CD3 | CG1 | CB1 | H10 | 88.8° | 60.0° |
| CD3 | CG1 | CB1 | H9 | 32.0° | 60.1° |
| CG1 | CB1 | CA1 | H10 | 119.6° | 120.0° |
| CG1 | CB1 | CA1 | H9 | 119.6° | 119.9° |
| CG1 | CB1 | CA1 | N1 | 69.4° | 85.0° |
| CG1 | CB1 | CA1 | C1 | 92.0° | 95.1° |
| CB1 | CG1 | H11 | H12 | 119.7° | 120.0° |
| CG1 | CB1 | H10 | H9 | 121.2° | 120.0° |
| CB1 | CA1 | N1 | C1 | 160.5° | 179.9° |
| CB1 | CA1 | C1 | N2 | 1.3° | 6.7° |
| CB1 | CA1 | C1 | N3 | 179.3° | 173.1° |
| CA1 | CB1 | CG1 | H11 | 31.5° | 60.0° |
| CA1 | CB1 | CG1 | H12 | 88.3° | 60.0° |
| CA1 | CB1 | H10 | H9 | 121.2° | 120.0° |
| CB1 | CA1 | N1 | H2 | 180.0° | 155.1° |
| CB1 | CA1 | N1 | H | 60.0° | 24.9° |
| N1 | CA1 | C1 | N2 | 162.1° | 173.3° |
| N1 | CA1 | C1 | N3 | 18.4° | 6.9° |
| N1 | CA1 | CB1 | H10 | 171.0° | 155.0° |
| N1 | CA1 | CB1 | H9 | 50.2° | 34.9° |
| CA1 | N1 | H2 | H | 120.0° | 180.0° |
| CA1 | C1 | N2 | N3 | 179.6° | 179.8° |
| CA1 | C1 | N2 | CA2 | 179.3° | 179.9° |
| CA1 | C1 | N3 | CA3 | 1.0° | 0.1° |
| CA1 | C1 | N3 | C2 | 179.5° | 179.8° |
| C1 | CA1 | CB1 | H10 | 27.6° | 24.9° |
| C1 | CA1 | CB1 | H9 | 148.4° | 145.0° |
| C1 | CA1 | N1 | H2 | 19.5° | 25.0° |
| C1 | CA1 | N1 | H | 139.5° | 155.0° |
| N2 | C1 | N3 | CA3 | 178.5° | 179.7° |
| N2 | C1 | N3 | C2 | 0.0° | 0.4° |
| C1 | N2 | CA2 | CB2 | 179.9° | 180.0° |
| C1 | N2 | CA2 | C2 | 0.4° | 0.0° |
| N3 | C1 | N2 | CA2 | 0.3° | 0.2° |
| C1 | N3 | CA3 | C2 | 178.2° | 179.9° |
| C1 | N3 | C2 | CA2 | 0.2° | 0.4° |
| C1 | N3 | CA3 | C3 | 77.6° | 87.3° |
| C1 | N3 | C2 | O2 | 179.6° | 179.9° |
| C1 | N3 | CA3 | HA31 | 161.9° | 152.7° |
| C1 | N3 | CA3 | HA32 | 42.8° | 32.7° |
| N2 | CA2 | C2 | N3 | 0.4° | 0.2° |
| N2 | CA2 | CB2 | C2 | 179.6° | 179.9° |
| N2 | CA2 | CB2 | CG2 | 164.4° | 6.4° |
| N2 | CA2 | C2 | O2 | 179.8° | 180.0° |
| N2 | CA2 | CB2 | H13 | 15.5° | 173.6° |
| CA3 | N3 | C2 | CA2 | 178.4° | 179.7° |
| N3 | CA3 | C3 | HA31 | 120.4° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.4° | 120.0° |
| N3 | CA3 | C3 | O3 | 179.6° | 0.1° |
| CA3 | N3 | C2 | O2 | 1.1° | 0.1° |
| N3 | CA3 | C3 | OXT | 0.5° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 118.7° | 120.0° |
| N3 | C2 | CA2 | CB2 | 180.0° | 179.7° |
| N3 | C2 | CA2 | O2 | 179.4° | 179.8° |
| C2 | N3 | CA3 | C3 | 104.1° | 92.6° |
| C2 | N3 | CA3 | HA31 | 16.3° | 27.4° |
| C2 | N3 | CA3 | HA32 | 135.4° | 147.4° |
| CA2 | CB2 | CG2 | H13 | 180.0° | 180.0° |
| CB2 | CA2 | C2 | O2 | 0.6° | 0.1° |
| CA2 | CB2 | CG2 | CD1 | 146.3° | 8.0° |
| CA2 | CB2 | CG2 | CD2 | 35.5° | 172.3° |
| C2 | CA2 | CB2 | CG2 | 15.9° | 173.5° |
| C2 | CA2 | CB2 | H13 | 164.1° | 6.5° |
| CA3 | C3 | O3 | OXT | 179.9° | 179.9° |
| C3 | CA3 | HA31 | HA32 | 118.7° | 120.0° |
| CA3 | C3 | OXT | HXT | 179.9° | 180.0° |
| O3 | C3 | CA3 | HA31 | 59.2° | 119.9° |
| O3 | C3 | CA3 | HA32 | 60.0° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| CB2 | CG2 | CD1 | CD2 | 178.1° | 179.7° |
| CB2 | CG2 | CD1 | CE1 | 179.1° | 180.0° |
| CB2 | CG2 | CD2 | CE2 | 179.1° | 179.7° |
| CB2 | CG2 | CD1 | H15 | 0.9° | 0.0° |
| CB2 | CG2 | CD2 | H19 | 0.9° | 0.0° |
| CG2 | CD1 | CE1 | H15 | 180.0° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CD1 | CG2 | CD2 | CE2 | 1.0° | 0.6° |
| CD1 | CG2 | CB2 | H13 | 33.7° | 172.1° |
| CG2 | CD1 | CE1 | H16 | 179.6° | 180.0° |
| CD1 | CG2 | CD2 | H19 | 179.0° | 179.7° |
| CE1 | CD1 | CG2 | CD2 | 1.0° | 0.3° |
| CD1 | CE1 | CZ | H16 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.0° |
| CD1 | CE1 | CZ | OH | 179.6° | 180.0° |
| CG2 | CD2 | CE2 | H19 | 180.0° | 179.7° |
| CG2 | CD2 | CE2 | CZ | 0.4° | 0.6° |
| CD2 | CG2 | CB2 | H13 | 144.5° | 7.7° |
| CD2 | CG2 | CD1 | H15 | 179.0° | 179.8° |
| CG2 | CD2 | CE2 | H18 | 179.6° | 179.7° |
| CE1 | CZ | CE2 | CD2 | 0.2° | 0.3° |
| CE1 | CZ | CE2 | OH | 179.4° | 180.0° |
| CZ | CE1 | CD1 | H15 | 179.6° | 180.0° |
| CE1 | CZ | CE2 | H18 | 179.8° | 180.0° |
| CD2 | CE2 | CZ | H18 | 180.0° | 179.7° |
| CD2 | CE2 | CZ | OH | 179.6° | 179.7° |
| CE2 | CZ | CE1 | H16 | 179.8° | 180.0° |
| CZ | CE2 | CD2 | H19 | 179.6° | 179.7° |
| OH | CZ | CE1 | H16 | 0.4° | 0.0° |
| OH | CZ | CE2 | H18 | 0.5° | 0.0° |
| OXT | C3 | CA3 | HA31 | 120.9° | 60.0° |
| OXT | C3 | CA3 | HA32 | 119.9° | 60.1° |
| H11 | CG1 | CB1 | H10 | 151.1° | 180.0° |
| H11 | CG1 | CB1 | H9 | 88.1° | 60.0° |
| H12 | CG1 | CB1 | H10 | 31.3° | 60.0° |
| H12 | CG1 | CB1 | H9 | 152.1° | 180.0° |
| H15 | CD1 | CE1 | H16 | 0.4° | 0.0° |
| H18 | CE2 | CD2 | H19 | 0.4° | 0.0° |
