B2C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.25Å | |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| CA3 | C3 | sing | 1.51Å | 1.45Å | |
| CA3 | N3 | sing | 1.47Å | 1.44Å | |
| C2 | N3 | sing | 1.35Å | 1.43Å | |
| C2 | CA2 | sing | 1.47Å | 1.48Å | |
| N3 | C1 | sing | 1.37Å | 1.42Å | |
| N1 | CA1 | sing | 1.47Å | 1.44Å | |
| CA2 | CB2 | doub | 1.38Å | 1.39Å | |
| CA2 | N2 | sing | 1.37Å | 1.39Å | |
| CB2 | CG2 | sing | 1.46Å | 1.42Å | |
| C1 | CA1 | sing | 1.51Å | 1.49Å | |
| C1 | N2 | doub | 1.30Å | 1.32Å | |
| CD2 | CG2 | sing | 1.40Å | 1.47Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.42Å | Aromatic |
| CA1 | CB1 | sing | 1.53Å | 1.56Å | |
| CG2 | CD1 | doub | 1.40Å | 1.47Å | Aromatic |
| CE2 | CZ | sing | 1.39Å | 1.48Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CB1 | OG1 | sing | 1.43Å | 1.43Å | |
| CB1 | CG1 | sing | 1.53Å | 1.53Å | |
| CZ | CE1 | doub | 1.39Å | 1.48Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.27Å | |
| CE1 | BR | sing | 1.89Å | 1.88Å | |
| CB1 | H1 | sing | 1.09Å | 1.10Å | |
| CB2 | H12 | sing | 1.08Å | 1.08Å | |
| CG1 | H3 | sing | 1.09Å | 1.10Å | |
| CG1 | H4 | sing | 1.09Å | 1.10Å | |
| CG1 | H5 | sing | 1.09Å | 1.10Å | |
| OG1 | H6 | sing | 0.97Å | 0.95Å | |
| CD1 | H8 | sing | 1.08Å | 1.08Å | |
| CD2 | H9 | sing | 1.08Å | 1.08Å | |
| CE2 | H10 | sing | 1.08Å | 1.08Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | OXT | sing | 1.34Å | 1.35Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OH | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 119.0° | 120.0° |
| O3 | C3 | OXT | 130.2° | 120.0° |
| O2 | C2 | N3 | 124.1° | 127.4° |
| O2 | C2 | CA2 | 132.9° | 127.4° |
| C3 | CA3 | N3 | 116.8° | 109.4° |
| C3 | CA3 | HA31 | 107.6° | 109.4° |
| C3 | CA3 | HA32 | 107.6° | 109.5° |
| CA3 | C3 | OXT | 110.6° | 120.0° |
| CA3 | N3 | C2 | 125.4° | 125.8° |
| CA3 | N3 | C1 | 127.3° | 125.8° |
| N3 | CA3 | HA31 | 107.6° | 109.5° |
| N3 | CA3 | HA32 | 107.6° | 109.5° |
| N3 | C2 | CA2 | 103.0° | 105.2° |
| C2 | N3 | C1 | 107.3° | 108.4° |
| C2 | CA2 | CB2 | 119.8° | 127.1° |
| C2 | CA2 | N2 | 110.1° | 105.7° |
| N3 | C1 | CA1 | 122.2° | 124.4° |
| N3 | C1 | N2 | 112.4° | 111.3° |
| N1 | CA1 | C1 | 104.3° | 109.5° |
| N1 | CA1 | CB1 | 110.6° | 109.5° |
| N1 | CA1 | HA1 | 110.8° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| CB2 | CA2 | N2 | 130.1° | 127.2° |
| CA2 | CB2 | CG2 | 132.0° | 120.0° |
| CA2 | CB2 | H12 | 114.0° | 120.0° |
| CA2 | N2 | C1 | 107.2° | 109.4° |
| CB2 | CG2 | CD2 | 122.9° | 120.1° |
| CB2 | CG2 | CD1 | 120.2° | 120.2° |
| CG2 | CB2 | H12 | 114.0° | 120.0° |
| CA1 | C1 | N2 | 125.4° | 124.3° |
| C1 | CA1 | CB1 | 111.9° | 109.5° |
| C1 | CA1 | HA1 | 110.1° | 109.4° |
| CG2 | CD2 | CE2 | 122.6° | 119.9° |
| CD2 | CG2 | CD1 | 117.0° | 119.7° |
| CG2 | CD2 | H9 | 118.7° | 120.1° |
| CD2 | CE2 | CZ | 120.7° | 120.2° |
| CE2 | CD2 | H9 | 118.7° | 120.1° |
| CD2 | CE2 | H10 | 119.6° | 119.9° |
| CA1 | CB1 | OG1 | 112.3° | 109.5° |
| CA1 | CB1 | CG1 | 112.2° | 109.4° |
| CA1 | CB1 | H1 | 107.9° | 109.5° |
| CB1 | CA1 | HA1 | 109.1° | 109.5° |
| CG2 | CD1 | CE1 | 119.9° | 119.9° |
| CG2 | CD1 | H8 | 120.0° | 120.1° |
| CE2 | CZ | CE1 | 115.0° | 120.2° |
| CE2 | CZ | OH | 122.8° | 119.8° |
| CZ | CE2 | H10 | 119.7° | 119.9° |
| CD1 | CE1 | CZ | 124.8° | 120.1° |
| CD1 | CE1 | BR | 117.7° | 119.9° |
| CE1 | CD1 | H8 | 120.0° | 120.1° |
| OG1 | CB1 | CG1 | 106.2° | 109.5° |
| OG1 | CB1 | H1 | 109.7° | 109.5° |
| CB1 | OG1 | H6 | 109.5° | 114.1° |
| CG1 | CB1 | H1 | 108.4° | 109.5° |
| CB1 | CG1 | H3 | 109.5° | 109.4° |
| CB1 | CG1 | H4 | 109.5° | 109.5° |
| CB1 | CG1 | H5 | 109.4° | 109.5° |
| CE1 | CZ | OH | 122.2° | 119.9° |
| CZ | CE1 | BR | 117.5° | 119.9° |
| CZ | OH | H7 | 109.5° | 114.0° |
| H3 | CG1 | H4 | 109.4° | 109.5° |
| H3 | CG1 | H5 | 109.5° | 109.4° |
| H4 | CG1 | H5 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
| H | N1 | H2 | 109.5° | 111.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 176.0° | 179.9° |
| O3 | C3 | CA3 | N3 | 148.6° | 0.0° |
| O3 | C3 | CA3 | HA31 | 90.4° | 120.0° |
| O3 | C3 | CA3 | HA32 | 27.5° | 119.9° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| O2 | C2 | N3 | CA3 | 0.1° | 0.0° |
| O2 | C2 | N3 | CA2 | 179.1° | 180.0° |
| O2 | C2 | N3 | C1 | 179.2° | 179.8° |
| O2 | C2 | CA2 | CB2 | 1.1° | 0.0° |
| O2 | C2 | CA2 | N2 | 179.7° | 180.0° |
| C3 | CA3 | N3 | HA31 | 121.1° | 120.0° |
| C3 | CA3 | N3 | HA32 | 121.0° | 120.0° |
| C3 | CA3 | N3 | C2 | 82.0° | 90.0° |
| C3 | CA3 | N3 | C1 | 98.9° | 90.2° |
| C3 | CA3 | HA31 | HA32 | 116.7° | 120.0° |
| CA3 | C3 | OXT | HXT | 175.4° | 180.0° |
| CA3 | N3 | C2 | C1 | 179.2° | 179.8° |
| CA3 | N3 | C2 | CA2 | 179.2° | 180.0° |
| CA3 | N3 | C1 | CA1 | 0.3° | 0.2° |
| CA3 | N3 | C1 | N2 | 179.9° | 179.9° |
| N3 | CA3 | HA31 | HA32 | 116.7° | 120.0° |
| N3 | CA3 | C3 | OXT | 35.5° | 179.9° |
| N3 | C2 | CA2 | CB2 | 179.9° | 180.0° |
| N3 | C2 | CA2 | N2 | 0.7° | 0.0° |
| C2 | N3 | C1 | CA1 | 179.6° | 180.0° |
| C2 | N3 | C1 | N2 | 0.6° | 0.4° |
| C2 | N3 | CA3 | HA31 | 156.9° | 29.9° |
| C2 | N3 | CA3 | HA32 | 39.0° | 150.0° |
| CA2 | C2 | N3 | C1 | 0.0° | 0.2° |
| C2 | CA2 | CB2 | N2 | 179.1° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 166.6° | 174.9° |
| C2 | CA2 | N2 | C1 | 1.1° | 0.2° |
| C2 | CA2 | CB2 | H12 | 13.4° | 5.1° |
| N3 | C1 | CA1 | N1 | 80.9° | 144.7° |
| N3 | C1 | N2 | CA2 | 1.1° | 0.4° |
| N3 | C1 | CA1 | N2 | 179.8° | 179.6° |
| N3 | C1 | CA1 | CB1 | 159.6° | 95.3° |
| N3 | C1 | CA1 | HA1 | 38.1° | 24.7° |
| C1 | N3 | CA3 | HA31 | 22.2° | 149.8° |
| C1 | N3 | CA3 | HA32 | 140.0° | 29.7° |
| N1 | CA1 | C1 | CB1 | 119.5° | 120.0° |
| N1 | CA1 | C1 | HA1 | 118.9° | 120.0° |
| N1 | CA1 | C1 | N2 | 99.3° | 34.9° |
| N1 | CA1 | CB1 | HA1 | 122.1° | 120.0° |
| N1 | CA1 | CB1 | OG1 | 66.1° | 65.0° |
| N1 | CA1 | CB1 | CG1 | 53.5° | 55.0° |
| N1 | CA1 | CB1 | H1 | 172.9° | 175.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| CA2 | CB2 | CG2 | H12 | 180.0° | 180.0° |
| CB2 | CA2 | N2 | C1 | 179.8° | 179.8° |
| CA2 | CB2 | CG2 | CD2 | 153.1° | 6.4° |
| CA2 | CB2 | CG2 | CD1 | 27.3° | 173.9° |
| N2 | CA2 | CB2 | CG2 | 14.3° | 5.1° |
| CA2 | N2 | C1 | CA1 | 179.1° | 180.0° |
| N2 | CA2 | CB2 | H12 | 165.7° | 174.9° |
| CB2 | CG2 | CD2 | CD1 | 179.5° | 179.7° |
| CB2 | CG2 | CD2 | CE2 | 179.8° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 180.0° | 180.0° |
| CB2 | CG2 | CD1 | H8 | 0.0° | 0.1° |
| CB2 | CG2 | CD2 | H9 | 0.2° | 0.0° |
| C1 | CA1 | CB1 | HA1 | 122.1° | 120.0° |
| C1 | CA1 | CB1 | OG1 | 49.7° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 169.3° | 175.0° |
| C1 | CA1 | CB1 | H1 | 71.3° | 65.0° |
| C1 | CA1 | N1 | H | 180.0° | 60.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 176.1° |
| N2 | C1 | CA1 | CB1 | 20.2° | 85.1° |
| N2 | C1 | CA1 | HA1 | 141.7° | 154.9° |
| CG2 | CD2 | CE2 | H9 | 180.0° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 0.7° | 0.0° |
| CD2 | CG2 | CD1 | CE1 | 0.4° | 0.3° |
| CD2 | CG2 | CB2 | H12 | 26.9° | 173.7° |
| CD2 | CG2 | CD1 | H8 | 179.6° | 179.8° |
| CG2 | CD2 | CE2 | H10 | 179.3° | 179.9° |
| CE2 | CD2 | CG2 | CD1 | 0.7° | 0.3° |
| CD2 | CE2 | CZ | H10 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.5° | 0.3° |
| CD2 | CE2 | CZ | OH | 179.2° | 180.0° |
| CA1 | CB1 | OG1 | CG1 | 123.0° | 120.0° |
| CA1 | CB1 | OG1 | H1 | 120.0° | 120.0° |
| CA1 | CB1 | CG1 | H1 | 119.1° | 120.0° |
| CA1 | CB1 | CG1 | H3 | 180.0° | 180.0° |
| CA1 | CB1 | CG1 | H4 | 60.0° | 60.0° |
| CA1 | CB1 | CG1 | H5 | 60.0° | 60.0° |
| CA1 | CB1 | OG1 | H6 | 180.0° | 60.0° |
| CB1 | CA1 | N1 | H | 59.6° | 60.0° |
| CB1 | CA1 | N1 | H2 | 179.6° | 63.9° |
| CG2 | CD1 | CE1 | H8 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 0.3° | 0.0° |
| CG2 | CD1 | CE1 | BR | 179.3° | 180.0° |
| CD1 | CG2 | CB2 | H12 | 152.6° | 6.0° |
| CD1 | CG2 | CD2 | H9 | 179.3° | 179.7° |
| CE2 | CZ | CE1 | CD1 | 0.3° | 0.3° |
| CE2 | CZ | CE1 | OH | 179.8° | 179.7° |
| CE2 | CZ | CE1 | BR | 179.4° | 179.7° |
| CZ | CE2 | CD2 | H9 | 179.3° | 180.0° |
| CE2 | CZ | OH | H7 | 180.0° | 90.1° |
| CD1 | CE1 | CZ | BR | 179.1° | 179.9° |
| CD1 | CE1 | CZ | OH | 179.4° | 179.9° |
| OG1 | CB1 | CG1 | H1 | 117.8° | 120.0° |
| OG1 | CB1 | CG1 | H3 | 56.9° | 60.0° |
| OG1 | CB1 | CG1 | H4 | 176.9° | 180.0° |
| OG1 | CB1 | CG1 | H5 | 63.1° | 59.9° |
| OG1 | CB1 | CA1 | HA1 | 171.8° | 175.0° |
| CB1 | CG1 | H3 | H4 | 120.0° | 120.0° |
| CB1 | CG1 | H3 | H5 | 120.0° | 120.0° |
| CB1 | CG1 | H4 | H5 | 120.0° | 120.1° |
| CG1 | CB1 | OG1 | H6 | 57.0° | 60.0° |
| CG1 | CB1 | CA1 | HA1 | 68.6° | 65.0° |
| CZ | CE1 | CD1 | H8 | 179.7° | 179.9° |
| CE1 | CZ | CE2 | H10 | 179.5° | 179.7° |
| CE1 | CZ | OH | H7 | 0.3° | 90.2° |
| OH | CZ | CE1 | BR | 0.4° | 0.0° |
| OH | CZ | CE2 | H10 | 0.8° | 0.0° |
| BR | CE1 | CD1 | H8 | 0.6° | 0.0° |
| H1 | CB1 | CG1 | H3 | 60.9° | 60.1° |
| H1 | CB1 | CG1 | H4 | 59.1° | 60.0° |
| H1 | CB1 | CG1 | H5 | 179.1° | 180.0° |
| H1 | CB1 | OG1 | H6 | 60.0° | 180.0° |
| H1 | CB1 | CA1 | HA1 | 50.8° | 55.0° |
| H3 | CG1 | H4 | H5 | 120.0° | 120.0° |
| H9 | CD2 | CE2 | H10 | 0.7° | 0.0° |
| HA1 | CA1 | N1 | H | 61.5° | 180.0° |
| HA1 | CA1 | N1 | H2 | 58.5° | 56.1° |
| HA31 | CA3 | C3 | OXT | 85.6° | 60.0° |
| HA32 | CA3 | C3 | OXT | 156.5° | 60.0° |
