B41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | CT | sing | 1.44Å | 1.46Å | |
| O1 | CE1 | sing | 1.37Å | 1.37Å | |
| CT | O2 | sing | 1.44Å | 1.45Å | |
| O2 | CZ | sing | 1.36Å | 1.38Å | |
| CM | N | sing | 1.47Å | 1.46Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| C | CA | sing | 1.53Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C | HC | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CB | HBB | sing | 1.09Å | 1.10Å | |
| CD1 | CG | doub | 1.38Å | 1.42Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.42Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.41Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.41Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CM | HM | sing | 1.09Å | 1.10Å | |
| CM | HMA | sing | 1.09Å | 1.10Å | |
| CM | HMB | sing | 1.09Å | 1.10Å | |
| CT | HT | sing | 1.09Å | 1.10Å | |
| CT | HTA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CT | O1 | CE1 | 105.3° | 105.5° |
| O1 | CT | O2 | 103.6° | 103.7° |
| O1 | CT | HT | 111.5° | 110.5° |
| O1 | CT | HTA | 112.7° | 110.6° |
| O1 | CE1 | CD1 | 123.2° | 131.5° |
| O1 | CE1 | CZ | 108.6° | 108.6° |
| CT | O2 | CZ | 105.2° | 105.5° |
| O2 | CT | HT | 111.5° | 110.6° |
| O2 | CT | HTA | 112.7° | 110.6° |
| O2 | CZ | CE1 | 109.3° | 108.6° |
| O2 | CZ | CE2 | 124.1° | 131.5° |
| CM | N | CA | 110.3° | 111.0° |
| CM | N | HN | 109.2° | 111.0° |
| N | CM | HM | 109.5° | 109.5° |
| N | CM | HMA | 109.4° | 109.5° |
| N | CM | HMB | 109.5° | 109.5° |
| CA | N | HN | 109.2° | 111.0° |
| N | CA | C | 109.3° | 109.4° |
| N | CA | CB | 110.0° | 109.5° |
| N | CA | HA | 109.5° | 109.5° |
| C | CA | CB | 110.1° | 109.5° |
| C | CA | HA | 109.3° | 109.4° |
| CA | C | H | 109.5° | 109.5° |
| CA | C | HB | 109.5° | 109.5° |
| CA | C | HC | 109.4° | 109.5° |
| CB | CA | HA | 108.6° | 109.5° |
| CA | CB | CG | 112.5° | 109.5° |
| CA | CB | HBA | 108.5° | 109.4° |
| CA | CB | HBB | 107.8° | 109.5° |
| H | C | HB | 109.4° | 109.4° |
| H | C | HC | 109.5° | 109.4° |
| HB | C | HC | 109.5° | 109.5° |
| CG | CB | HBA | 108.5° | 109.5° |
| CG | CB | HBB | 107.8° | 109.5° |
| CB | CG | CD1 | 119.6° | 120.0° |
| CB | CG | CD2 | 120.8° | 119.9° |
| HBA | CB | HBB | 111.9° | 109.5° |
| CD1 | CG | CD2 | 119.6° | 120.1° |
| CG | CD1 | CE1 | 120.0° | 120.0° |
| CG | CD1 | HD1 | 120.0° | 119.9° |
| CG | CD2 | CE2 | 119.9° | 120.1° |
| CG | CD2 | HD2 | 120.1° | 119.9° |
| CE1 | CD1 | HD1 | 120.0° | 120.0° |
| CD1 | CE1 | CZ | 120.4° | 119.8° |
| CE2 | CD2 | HD2 | 120.0° | 119.9° |
| CD2 | CE2 | CZ | 119.6° | 120.0° |
| CD2 | CE2 | HE2 | 120.2° | 120.0° |
| CE1 | CZ | CE2 | 120.5° | 119.8° |
| CZ | CE2 | HE2 | 120.2° | 120.0° |
| HM | CM | HMA | 109.5° | 109.4° |
| HM | CM | HMB | 109.4° | 109.5° |
| HMA | CM | HMB | 109.5° | 109.4° |
| HT | CT | HTA | 105.0° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | CT | O2 | HT | 120.0° | 118.5° |
| O1 | CT | O2 | HTA | 122.2° | 118.6° |
| O1 | CT | O2 | CZ | 25.8° | 27.1° |
| CT | O1 | CE1 | CD1 | 169.3° | 162.8° |
| CT | O1 | CE1 | CZ | 20.1° | 17.3° |
| O1 | CT | HT | HTA | 122.4° | 122.8° |
| CE1 | O1 | CT | O2 | 28.2° | 27.1° |
| O1 | CE1 | CZ | O2 | 3.7° | 0.0° |
| O1 | CE1 | CD1 | CG | 145.8° | 180.0° |
| O1 | CE1 | CD1 | CZ | 145.7° | 179.9° |
| O1 | CE1 | CD1 | HD1 | 34.1° | 0.0° |
| O1 | CE1 | CZ | CE2 | 150.0° | 179.9° |
| CE1 | O1 | CT | HT | 91.8° | 91.4° |
| CE1 | O1 | CT | HTA | 150.3° | 145.7° |
| CT | O2 | CZ | CE1 | 14.4° | 17.3° |
| CT | O2 | CZ | CE2 | 166.9° | 162.8° |
| O2 | CT | HT | HTA | 122.4° | 122.9° |
| O2 | CZ | CE1 | CD1 | 153.9° | 180.0° |
| O2 | CZ | CE2 | CD2 | 150.1° | 180.0° |
| O2 | CZ | CE1 | CE2 | 153.6° | 180.0° |
| O2 | CZ | CE2 | HE2 | 29.9° | 0.0° |
| CZ | O2 | CT | HT | 94.2° | 91.4° |
| CZ | O2 | CT | HTA | 148.0° | 145.7° |
| CM | N | CA | HN | 120.0° | 123.9° |
| CM | N | CA | C | 152.0° | 85.0° |
| CM | N | CA | CB | 87.0° | 155.0° |
| CM | N | CA | HA | 32.3° | 35.0° |
| N | CM | HM | HMA | 120.0° | 120.0° |
| N | CM | HM | HMB | 120.0° | 120.1° |
| N | CM | HMA | HMB | 120.0° | 120.0° |
| N | CA | C | CB | 120.9° | 120.0° |
| N | CA | C | HA | 119.8° | 120.0° |
| N | CA | CB | HA | 119.8° | 120.0° |
| N | CA | C | H | 95.7° | 60.0° |
| N | CA | C | HB | 24.3° | 180.0° |
| N | CA | C | HC | 144.3° | 59.9° |
| N | CA | CB | CG | 161.5° | 65.0° |
| N | CA | CB | HBA | 78.4° | 175.0° |
| N | CA | CB | HBB | 42.9° | 55.0° |
| CA | N | CM | HM | 82.5° | 60.0° |
| CA | N | CM | HMA | 157.4° | 180.0° |
| CA | N | CM | HMB | 37.4° | 60.0° |
| HN | N | CA | C | 32.0° | 38.9° |
| HN | N | CA | CB | 153.0° | 81.1° |
| HN | N | CA | HA | 87.7° | 158.9° |
| HN | N | CM | HM | 157.5° | 176.1° |
| HN | N | CM | HMA | 37.4° | 56.1° |
| HN | N | CM | HMB | 82.6° | 63.9° |
| C | CA | CB | HA | 119.7° | 120.0° |
| CA | C | H | HB | 120.0° | 120.0° |
| CA | C | H | HC | 120.0° | 120.0° |
| CA | C | HB | HC | 120.0° | 120.1° |
| C | CA | CB | CG | 78.0° | 175.0° |
| C | CA | CB | HBA | 42.0° | 55.0° |
| C | CA | CB | HBB | 163.3° | 65.0° |
| CB | CA | C | H | 143.4° | 60.0° |
| CB | CA | C | HB | 96.6° | 60.0° |
| CB | CA | C | HC | 23.4° | 179.9° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | CG | HBB | 118.7° | 120.0° |
| CA | CB | HBA | HBB | 118.7° | 120.0° |
| CA | CB | CG | CD1 | 80.8° | 89.9° |
| CA | CB | CG | CD2 | 99.9° | 90.0° |
| HA | CA | C | H | 24.2° | 180.0° |
| HA | CA | C | HB | 144.1° | 60.1° |
| HA | CA | C | HC | 95.8° | 60.0° |
| HA | CA | CB | CG | 41.7° | 55.0° |
| HA | CA | CB | HBA | 161.7° | 65.0° |
| HA | CA | CB | HBB | 77.0° | 175.0° |
| H | C | HB | HC | 120.0° | 119.9° |
| CG | CB | HBA | HBB | 118.8° | 120.0° |
| CB | CG | CD1 | CD2 | 179.3° | 179.9° |
| CB | CG | CD1 | CE1 | 179.2° | 180.0° |
| CB | CG | CD1 | HD1 | 0.8° | 0.0° |
| CB | CG | CD2 | CE2 | 179.5° | 180.0° |
| CB | CG | CD2 | HD2 | 0.5° | 0.0° |
| HBA | CB | CG | CD1 | 159.2° | 150.1° |
| HBA | CB | CG | CD2 | 20.1° | 30.0° |
| HBB | CB | CG | CD1 | 37.9° | 30.1° |
| HBB | CB | CG | CD2 | 141.4° | 150.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.1° |
| CD1 | CG | CD2 | HD2 | 179.8° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.1° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.9° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | CE2 | CZ | 0.5° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.4° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.0° |
| HD1 | CD1 | CE1 | CZ | 179.9° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.5° | 0.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.5° | 179.9° |
| HD2 | CD2 | CE2 | HE2 | 0.6° | 0.1° |
| CE1 | CZ | CE2 | HE2 | 179.4° | 179.9° |
| HM | CM | HMA | HMB | 120.0° | 119.9° |
