B1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | CT | sing | 1.53Å | 1.53Å | |
| CT | C3 | sing | 1.53Å | 1.52Å | |
| CT | O2 | sing | 1.45Å | 1.43Å | |
| CT | C1 | sing | 1.53Å | 1.53Å | |
| OXT | C | doub | 1.21Å | 1.24Å | |
| O2 | C4 | sing | 1.35Å | 1.27Å | |
| O1 | C4 | doub | 1.21Å | 1.42Å | |
| C4 | N | sing | 1.35Å | 1.36Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | O | sing | 1.34Å | 1.23Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | CZ | sing | 1.39Å | 1.39Å | Aromatic |
| CB | CG | sing | 1.51Å | 1.55Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.39Å | |
| CZ | CE1 | doub | 1.39Å | 1.38Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CB | H14 | sing | 1.09Å | 1.10Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å | |
| CD2 | H16 | sing | 1.08Å | 1.08Å | |
| CE1 | H17 | sing | 1.08Å | 1.08Å | |
| CE2 | H18 | sing | 1.08Å | 1.08Å | |
| OH | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | CT | C3 | 109.1° | 109.5° |
| C2 | CT | O2 | 107.8° | 109.4° |
| C2 | CT | C1 | 110.4° | 109.5° |
| CT | C2 | H4 | 109.5° | 109.5° |
| CT | C2 | H5 | 109.5° | 109.5° |
| CT | C2 | H6 | 109.5° | 109.5° |
| C3 | CT | O2 | 108.8° | 109.4° |
| C3 | CT | C1 | 107.7° | 109.5° |
| CT | C3 | H7 | 109.5° | 109.5° |
| CT | C3 | H8 | 109.5° | 109.4° |
| CT | C3 | H9 | 109.4° | 109.5° |
| O2 | CT | C1 | 113.0° | 109.5° |
| CT | O2 | C4 | 126.4° | 117.0° |
| CT | C1 | H1 | 109.5° | 109.4° |
| CT | C1 | H2 | 109.5° | 109.5° |
| CT | C1 | H3 | 109.4° | 109.5° |
| OXT | C | CA | 118.9° | 120.0° |
| OXT | C | O | 119.0° | 120.0° |
| O2 | C4 | O1 | 115.6° | 120.0° |
| O2 | C4 | N | 115.1° | 120.0° |
| O1 | C4 | N | 125.9° | 120.0° |
| C4 | N | CA | 121.0° | 120.0° |
| C4 | N | H10 | 119.5° | 120.0° |
| CA | C | O | 122.1° | 120.0° |
| C | CA | N | 110.0° | 109.5° |
| C | CA | CB | 111.6° | 109.5° |
| C | CA | H11 | 108.0° | 109.5° |
| C | O | H12 | 109.5° | 117.0° |
| N | CA | CB | 110.9° | 109.4° |
| CA | N | H10 | 119.5° | 120.0° |
| N | CA | H11 | 108.6° | 109.5° |
| CA | CB | CG | 118.4° | 109.5° |
| CB | CA | H11 | 107.7° | 109.5° |
| CA | CB | H13 | 107.2° | 109.5° |
| CA | CB | H14 | 107.2° | 109.4° |
| CE2 | CD2 | CG | 121.2° | 120.1° |
| CD2 | CE2 | CZ | 119.5° | 119.9° |
| CE2 | CD2 | H16 | 119.4° | 119.9° |
| CD2 | CE2 | H18 | 120.3° | 120.1° |
| CD2 | CG | CB | 122.6° | 120.0° |
| CD2 | CG | CD1 | 117.6° | 120.1° |
| CG | CD2 | H16 | 119.4° | 120.0° |
| CE2 | CZ | OH | 122.0° | 120.0° |
| CE2 | CZ | CE1 | 119.8° | 119.9° |
| CZ | CE2 | H18 | 120.3° | 120.0° |
| CB | CG | CD1 | 119.8° | 119.9° |
| CG | CB | H13 | 107.2° | 109.5° |
| CG | CB | H14 | 107.2° | 109.5° |
| CG | CD1 | CE1 | 121.9° | 120.1° |
| CG | CD1 | H15 | 119.1° | 119.9° |
| OH | CZ | CE1 | 118.2° | 120.1° |
| CZ | OH | H19 | 109.5° | 114.1° |
| CZ | CE1 | CD1 | 120.0° | 120.0° |
| CZ | CE1 | H17 | 120.0° | 120.0° |
| CE1 | CD1 | H15 | 119.1° | 120.0° |
| CD1 | CE1 | H17 | 120.0° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H13 | CB | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | CT | C3 | O2 | 117.3° | 119.9° |
| C2 | CT | C3 | C1 | 119.9° | 120.0° |
| C2 | CT | O2 | C1 | 122.3° | 120.0° |
| C2 | CT | O2 | C4 | 113.9° | 60.0° |
| C2 | CT | C1 | H1 | 180.0° | 180.0° |
| C2 | CT | C1 | H2 | 60.0° | 60.0° |
| C2 | CT | C1 | H3 | 60.0° | 60.0° |
| CT | C2 | H4 | H5 | 120.0° | 120.0° |
| CT | C2 | H4 | H6 | 120.0° | 120.0° |
| CT | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | CT | C3 | H7 | 180.0° | 180.0° |
| C2 | CT | C3 | H8 | 60.0° | 60.0° |
| C2 | CT | C3 | H9 | 60.0° | 60.0° |
| C3 | CT | O2 | C1 | 119.5° | 120.1° |
| C3 | CT | O2 | C4 | 127.9° | 60.0° |
| C3 | CT | C1 | H1 | 61.0° | 60.0° |
| C3 | CT | C1 | H2 | 179.0° | 180.0° |
| C3 | CT | C1 | H3 | 59.0° | 60.0° |
| C3 | CT | C2 | H4 | 180.0° | 60.0° |
| C3 | CT | C2 | H5 | 60.0° | 180.0° |
| C3 | CT | C2 | H6 | 60.0° | 60.0° |
| CT | C3 | H7 | H8 | 120.0° | 120.0° |
| CT | C3 | H7 | H9 | 120.0° | 120.1° |
| CT | C3 | H8 | H9 | 120.0° | 120.0° |
| CT | O2 | C4 | O1 | 61.2° | 0.0° |
| CT | O2 | C4 | N | 138.5° | 179.7° |
| O2 | CT | C1 | H1 | 59.2° | 60.0° |
| O2 | CT | C1 | H2 | 60.8° | 60.0° |
| O2 | CT | C1 | H3 | 179.2° | 180.0° |
| O2 | CT | C2 | H4 | 62.0° | 179.9° |
| O2 | CT | C2 | H5 | 58.0° | 60.0° |
| O2 | CT | C2 | H6 | 178.0° | 60.0° |
| O2 | CT | C3 | H7 | 62.7° | 60.1° |
| O2 | CT | C3 | H8 | 177.3° | 179.9° |
| O2 | CT | C3 | H9 | 57.3° | 60.0° |
| C1 | CT | O2 | C4 | 8.4° | 180.0° |
| CT | C1 | H1 | H2 | 120.0° | 120.0° |
| CT | C1 | H1 | H3 | 120.0° | 120.0° |
| CT | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | CT | C2 | H4 | 61.8° | 60.0° |
| C1 | CT | C2 | H5 | 178.2° | 60.0° |
| C1 | CT | C2 | H6 | 58.2° | 180.0° |
| C1 | CT | C3 | H7 | 60.1° | 60.0° |
| C1 | CT | C3 | H8 | 59.9° | 60.0° |
| C1 | CT | C3 | H9 | 179.9° | 180.0° |
| OXT | C | CA | O | 179.9° | 180.0° |
| OXT | C | CA | N | 102.0° | 0.0° |
| OXT | C | CA | CB | 134.5° | 120.0° |
| OXT | C | CA | H11 | 16.4° | 120.0° |
| OXT | C | O | H12 | 0.0° | 0.0° |
| O2 | C4 | O1 | N | 157.9° | 179.7° |
| O2 | C4 | N | CA | 62.7° | 179.7° |
| O2 | C4 | N | H10 | 117.4° | 0.3° |
| O1 | C4 | N | CA | 95.3° | 0.0° |
| O1 | C4 | N | H10 | 84.7° | 180.0° |
| C4 | N | CA | C | 76.8° | 85.0° |
| C4 | N | CA | H10 | 180.0° | 180.0° |
| C4 | N | CA | CB | 159.3° | 155.0° |
| C4 | N | CA | H11 | 41.1° | 35.0° |
| C | CA | N | CB | 123.9° | 120.0° |
| C | CA | N | H11 | 118.0° | 120.0° |
| C | CA | CB | H11 | 118.3° | 120.1° |
| C | CA | CB | CG | 36.0° | 175.0° |
| C | CA | N | H10 | 103.2° | 95.0° |
| CA | C | O | H12 | 179.9° | 180.0° |
| C | CA | CB | H13 | 157.2° | 64.9° |
| C | CA | CB | H14 | 85.3° | 55.0° |
| O | C | CA | N | 77.9° | 180.0° |
| O | C | CA | CB | 45.6° | 60.0° |
| O | C | CA | H11 | 163.8° | 60.0° |
| N | CA | CB | H11 | 118.7° | 120.0° |
| N | CA | CB | CG | 158.9° | 65.0° |
| N | CA | CB | H13 | 79.8° | 55.0° |
| N | CA | CB | H14 | 37.7° | 175.0° |
| CA | CB | CG | CD2 | 39.1° | 90.2° |
| CA | CB | CG | H13 | 121.3° | 120.1° |
| CA | CB | CG | H14 | 121.3° | 119.9° |
| CA | CB | CG | CD1 | 141.8° | 90.0° |
| CB | CA | N | H10 | 20.7° | 25.0° |
| CA | CB | H13 | H14 | 115.9° | 119.9° |
| CE2 | CD2 | CG | H16 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | H18 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CB | 179.9° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.8° | 0.2° |
| CD2 | CE2 | CZ | OH | 179.9° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.2° | 0.2° |
| CG | CD2 | CE2 | CZ | 0.7° | 0.0° |
| CD2 | CG | CB | CD1 | 179.1° | 179.8° |
| CD2 | CG | CD1 | CE1 | 0.4° | 0.3° |
| CD2 | CG | CB | H13 | 82.1° | 149.7° |
| CD2 | CG | CB | H14 | 160.4° | 29.7° |
| CD2 | CG | CD1 | H15 | 179.6° | 179.8° |
| CG | CD2 | CE2 | H18 | 179.3° | 179.9° |
| CE2 | CZ | OH | CE1 | 179.8° | 179.8° |
| CE2 | CZ | CE1 | CD1 | 0.2° | 0.2° |
| CZ | CE2 | CD2 | H16 | 179.3° | 180.0° |
| CE2 | CZ | CE1 | H17 | 179.8° | 179.7° |
| CE2 | CZ | OH | H19 | 180.0° | 89.9° |
| CB | CG | CD1 | CE1 | 179.5° | 180.0° |
| CG | CB | CA | H11 | 82.4° | 54.9° |
| CG | CB | H13 | H14 | 115.9° | 120.0° |
| CB | CG | CD1 | H15 | 0.5° | 0.0° |
| CB | CG | CD2 | H16 | 0.1° | 0.0° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CG | CD1 | CE1 | H15 | 180.0° | 180.0° |
| CD1 | CG | CB | H13 | 97.0° | 30.0° |
| CD1 | CG | CB | H14 | 20.5° | 150.1° |
| CD1 | CG | CD2 | H16 | 179.2° | 179.7° |
| CG | CD1 | CE1 | H17 | 179.9° | 180.0° |
| OH | CZ | CE1 | CD1 | 179.6° | 180.0° |
| OH | CZ | CE1 | H17 | 0.4° | 0.1° |
| OH | CZ | CE2 | H18 | 0.0° | 0.1° |
| CZ | CE1 | CD1 | H17 | 180.0° | 179.9° |
| CZ | CE1 | CD1 | H15 | 179.9° | 180.0° |
| CE1 | CZ | CE2 | H18 | 179.8° | 179.7° |
| CE1 | CZ | OH | H19 | 0.2° | 90.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | H5 | H6 | 120.0° | 119.9° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H10 | N | CA | H11 | 138.9° | 145.0° |
| H11 | CA | CB | H13 | 38.9° | 175.0° |
| H11 | CA | CB | H14 | 156.4° | 65.0° |
| H15 | CD1 | CE1 | H17 | 0.1° | 0.1° |
| H16 | CD2 | CE2 | H18 | 0.7° | 0.0° |
