MJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| CA | B | sing | 1.57Å | 1.64Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.53Å | 1.52Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CD | HD | sing | 1.09Å | 1.10Å | |
| CD | HDA | sing | 1.09Å | 1.10Å | |
| CE | CD | sing | 1.53Å | 1.52Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CE | HEA | sing | 1.09Å | 1.10Å | |
| NZ | CE | sing | 1.47Å | 1.45Å | |
| NZ | HNZA | sing | 1.01Å | 1.00Å | |
| NZ | HNZ | sing | 1.01Å | 1.00Å | |
| B | O | sing | 1.42Å | 1.46Å | |
| B | O2 | sing | 1.42Å | 1.48Å | |
| HN | N | sing | 1.01Å | 1.00Å | |
| HNZB | NZ | sing | 1.01Å | 1.00Å | |
| HO | O | sing | 0.97Å | 0.95Å | |
| O2 | C | sing | 1.43Å | 1.43Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HC | sing | 1.09Å | 1.10Å | |
| C | HF | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HNA | 109.5° | 111.0° |
| N | CA | B | 106.4° | 109.4° |
| N | CA | HA | 115.0° | 109.5° |
| N | CA | CB | 107.4° | 109.4° |
| CA | N | HN | 109.5° | 111.0° |
| HNA | N | HN | 109.5° | 111.0° |
| B | CA | HA | 107.1° | 109.5° |
| B | CA | CB | 115.3° | 109.5° |
| CA | B | O | 110.6° | 120.0° |
| CA | B | O2 | 124.7° | 120.0° |
| HA | CA | CB | 106.1° | 109.5° |
| CA | CB | HB | 110.7° | 109.5° |
| CA | CB | HBA | 110.6° | 109.5° |
| CA | CB | CG | 106.0° | 109.5° |
| HB | CB | HBA | 108.2° | 109.5° |
| HB | CB | CG | 110.6° | 109.4° |
| HBA | CB | CG | 110.7° | 109.5° |
| CB | CG | HG | 109.2° | 109.4° |
| CB | CG | HGA | 109.3° | 109.5° |
| CB | CG | CD | 110.1° | 109.5° |
| HG | CG | HGA | 109.7° | 109.4° |
| HG | CG | CD | 109.2° | 109.5° |
| HGA | CG | CD | 109.2° | 109.5° |
| CG | CD | HD | 108.9° | 109.4° |
| CG | CD | HDA | 108.8° | 109.5° |
| CG | CD | CE | 111.4° | 109.5° |
| HD | CD | HDA | 110.1° | 109.5° |
| HD | CD | CE | 108.8° | 109.4° |
| HDA | CD | CE | 108.9° | 109.5° |
| CD | CE | HE | 109.2° | 109.5° |
| CD | CE | HEA | 109.2° | 109.5° |
| CD | CE | NZ | 110.2° | 109.4° |
| HE | CE | HEA | 109.7° | 109.5° |
| HE | CE | NZ | 109.2° | 109.5° |
| HEA | CE | NZ | 109.2° | 109.4° |
| CE | NZ | HNZA | 109.5° | 109.4° |
| CE | NZ | HNZ | 109.5° | 109.4° |
| CE | NZ | HNZB | 109.5° | 109.5° |
| HNZA | NZ | HNZ | 109.5° | 109.5° |
| HNZA | NZ | HNZB | 109.4° | 109.5° |
| HNZ | NZ | HNZB | 109.5° | 109.5° |
| O | B | O2 | 124.7° | 119.9° |
| B | O | HO | 109.5° | 114.0° |
| B | O2 | C | 120.0° | 114.0° |
| O2 | C | H | 109.5° | 109.5° |
| O2 | C | HC | 109.5° | 109.5° |
| O2 | C | HF | 109.4° | 109.5° |
| H | C | HC | 109.4° | 109.5° |
| H | C | HF | 109.5° | 109.4° |
| HC | C | HF | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | HNA | HN | 120.0° | 124.0° |
| N | CA | B | HA | 123.5° | 120.0° |
| N | CA | B | CB | 118.8° | 119.9° |
| N | CA | HA | CB | 118.5° | 120.0° |
| N | CA | CB | HB | 53.3° | 60.1° |
| N | CA | CB | HBA | 173.3° | 60.0° |
| N | CA | CB | CG | 66.7° | 180.0° |
| N | CA | B | O | 47.9° | 120.0° |
| N | CA | B | O2 | 132.1° | 60.0° |
| HNA | N | CA | B | 180.0° | 176.1° |
| HNA | N | CA | HA | 61.7° | 56.0° |
| HNA | N | CA | CB | 56.1° | 64.0° |
| B | CA | HA | CB | 123.6° | 120.0° |
| B | CA | CB | HB | 65.0° | 180.0° |
| B | CA | CB | HBA | 55.0° | 59.9° |
| B | CA | CB | CG | 175.0° | 60.1° |
| CA | B | O | O2 | 180.0° | 180.0° |
| B | CA | N | HN | 60.0° | 60.0° |
| CA | B | O | HO | 180.0° | 180.0° |
| CA | B | O2 | C | 180.0° | 180.0° |
| HA | CA | CB | HB | 176.8° | 59.9° |
| HA | CA | CB | HBA | 63.3° | NaN° |
| HA | CA | CB | CG | 56.8° | 60.0° |
| HA | CA | B | O | 75.5° | 120.0° |
| HA | CA | B | O2 | 104.5° | 60.0° |
| HA | CA | N | HN | 58.3° | 180.0° |
| CA | CB | HB | HBA | 121.4° | 120.1° |
| CA | CB | HB | CG | 117.2° | 120.0° |
| CA | CB | HBA | CG | 117.2° | 120.0° |
| CA | CB | CG | HG | 59.2° | 60.0° |
| CA | CB | CG | HGA | 60.8° | 59.9° |
| CA | CB | CG | CD | 179.2° | 180.0° |
| CB | CA | B | O | 166.7° | 0.0° |
| CB | CA | B | O2 | 13.3° | 180.0° |
| CB | CA | N | HN | 176.1° | 60.0° |
| HB | CB | HBA | CG | 121.4° | 119.9° |
| HB | CB | CG | HG | 179.3° | 180.0° |
| HB | CB | CG | HGA | 59.2° | 60.0° |
| HB | CB | CG | CD | 60.8° | 60.0° |
| HBA | CB | CG | HG | 60.8° | 60.0° |
| HBA | CB | CG | HGA | 179.2° | 180.0° |
| HBA | CB | CG | CD | 59.2° | 59.9° |
| CB | CG | HG | HGA | 119.8° | 120.0° |
| CB | CG | HG | CD | 120.5° | 120.0° |
| CB | CG | HGA | CD | 120.5° | 120.1° |
| CB | CG | CD | HD | 47.1° | 60.1° |
| CB | CG | CD | HDA | 72.9° | 59.9° |
| CB | CG | CD | CE | 167.1° | 180.0° |
| HG | CG | HGA | CD | 119.7° | 120.0° |
| HG | CG | CD | HD | 167.0° | 180.0° |
| HG | CG | CD | HDA | 47.1° | 60.0° |
| HG | CG | CD | CE | 73.0° | 60.1° |
| HGA | CG | CD | HD | 73.0° | 60.0° |
| HGA | CG | CD | HDA | 167.1° | 180.0° |
| HGA | CG | CD | CE | 47.0° | 59.9° |
| CG | CD | HD | HDA | 119.2° | 120.1° |
| CG | CD | HD | CE | 121.6° | 119.9° |
| CG | CD | HDA | CE | 121.6° | 120.0° |
| CG | CD | CE | HE | 59.5° | 60.1° |
| CG | CD | CE | HEA | 60.5° | 60.0° |
| CG | CD | CE | NZ | 179.5° | 180.0° |
| HD | CD | HDA | CE | 119.2° | 120.0° |
| HD | CD | CE | HE | 179.5° | 180.0° |
| HD | CD | CE | HEA | 59.5° | 59.9° |
| HD | CD | CE | NZ | 60.5° | 60.0° |
| HDA | CD | CE | HE | 60.5° | 60.0° |
| HDA | CD | CE | HEA | 179.5° | 179.9° |
| HDA | CD | CE | NZ | 59.5° | 60.0° |
| CD | CE | HE | HEA | 119.7° | 120.1° |
| CD | CE | HE | NZ | 120.6° | 120.0° |
| CD | CE | HEA | NZ | 120.6° | 120.0° |
| CD | CE | NZ | HNZA | 180.0° | 180.0° |
| CD | CE | NZ | HNZ | 60.0° | 60.0° |
| CD | CE | NZ | HNZB | 60.0° | 60.0° |
| HE | CE | HEA | NZ | 119.7° | 120.0° |
| HE | CE | NZ | HNZA | 60.0° | 60.0° |
| HE | CE | NZ | HNZ | 180.0° | 60.0° |
| HE | CE | NZ | HNZB | 60.0° | 180.0° |
| HEA | CE | NZ | HNZA | 60.0° | 60.0° |
| HEA | CE | NZ | HNZ | 60.0° | 180.0° |
| HEA | CE | NZ | HNZB | 180.0° | 60.0° |
| CE | NZ | HNZA | HNZ | 120.0° | 120.0° |
| CE | NZ | HNZA | HNZB | 120.0° | 120.0° |
| CE | NZ | HNZ | HNZB | 120.0° | 120.0° |
| HNZA | NZ | HNZ | HNZB | 119.9° | 120.0° |
| O | B | O2 | C | 0.0° | 0.0° |
| O2 | B | O | HO | 0.0° | 0.0° |
| B | O2 | C | H | 180.0° | 60.0° |
| B | O2 | C | HC | 60.0° | 60.0° |
| B | O2 | C | HF | 60.0° | 180.0° |
| O2 | C | H | HC | 120.0° | 120.1° |
| O2 | C | H | HF | 120.0° | 120.0° |
| O2 | C | HC | HF | 120.0° | 120.0° |
| H | C | HC | HF | 120.0° | 119.9° |
