CWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.30Å | |
| C1 | N3 | sing | 1.47Å | 1.38Å | |
| N2 | CA2 | doub | 1.28Å | 1.34Å | |
| N3 | C2 | sing | 1.35Å | 1.43Å | |
| N3 | CA3 | sing | 1.46Å | 1.23Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | CA2 | sing | 1.48Å | 1.43Å | |
| CA2 | CB2 | sing | 1.51Å | 1.27Å | |
| CA3 | C3 | sing | 1.51Å | 1.42Å | |
| C3 | O3 | doub | 1.21Å | 1.29Å | |
| C3 | OXT | sing | 1.34Å | 1.31Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| CB2 | HB23 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| HXT | OXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N3 | 111.4° | 106.4° |
| C1 | N2 | CA2 | 109.3° | 108.7° |
| N2 | C1 | H11 | 108.9° | 110.1° |
| N2 | C1 | H12 | 108.4° | 110.1° |
| C1 | N3 | C2 | 106.2° | 106.2° |
| C1 | N3 | CA3 | 133.7° | 126.9° |
| N3 | C1 | H11 | 108.8° | 110.0° |
| N3 | C1 | H12 | 108.5° | 110.1° |
| N2 | CA2 | C2 | 109.5° | 110.2° |
| N2 | CA2 | CB2 | 126.0° | 124.9° |
| C2 | N3 | CA3 | 120.1° | 126.9° |
| N3 | C2 | O2 | 126.9° | 125.7° |
| N3 | C2 | CA2 | 103.7° | 108.5° |
| N3 | CA3 | C3 | 124.7° | 109.5° |
| N3 | CA3 | HA31 | 104.7° | 109.5° |
| N3 | CA3 | HA32 | 101.1° | 109.5° |
| O2 | C2 | CA2 | 129.5° | 125.7° |
| C2 | CA2 | CB2 | 124.6° | 124.9° |
| CA2 | CB2 | HB23 | 109.5° | 109.4° |
| CA2 | CB2 | HB21 | 109.5° | 109.5° |
| CA2 | CB2 | HB22 | 109.5° | 109.5° |
| CA3 | C3 | O3 | 121.8° | 120.0° |
| CA3 | C3 | OXT | 114.7° | 120.0° |
| C3 | CA3 | HA31 | 104.7° | 109.5° |
| C3 | CA3 | HA32 | 101.1° | 109.5° |
| O3 | C3 | OXT | 123.5° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H11 | C1 | H12 | 110.9° | 110.1° |
| HB23 | CB2 | HB21 | 109.5° | 109.5° |
| HB23 | CB2 | HB22 | 109.4° | 109.5° |
| HA31 | CA3 | HA32 | 122.4° | 109.5° |
| HB21 | CB2 | HB22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N3 | H11 | 120.0° | 119.2° |
| N2 | C1 | N3 | H12 | 119.2° | 119.2° |
| N2 | C1 | N3 | C2 | 0.1° | 0.0° |
| N2 | C1 | N3 | CA3 | 179.8° | 180.0° |
| C1 | N2 | CA2 | C2 | 0.0° | 0.0° |
| C1 | N2 | CA2 | CB2 | 179.8° | 180.0° |
| N2 | C1 | H11 | H12 | 119.2° | 121.5° |
| N3 | C1 | N2 | CA2 | 0.1° | 0.0° |
| C1 | N3 | C2 | CA3 | 179.7° | 180.0° |
| C1 | N3 | C2 | O2 | 179.9° | 180.0° |
| C1 | N3 | C2 | CA2 | 0.2° | 0.0° |
| C1 | N3 | CA3 | C3 | 88.7° | 90.0° |
| N3 | C1 | H11 | H12 | 119.3° | 121.5° |
| C1 | N3 | CA3 | HA31 | 151.2° | 150.0° |
| C1 | N3 | CA3 | HA32 | 23.2° | 30.1° |
| N2 | CA2 | C2 | N3 | 0.1° | 0.0° |
| N2 | CA2 | C2 | O2 | 180.0° | 180.0° |
| N2 | CA2 | C2 | CB2 | 179.9° | 180.0° |
| CA2 | N2 | C1 | H11 | 120.1° | 119.2° |
| CA2 | N2 | C1 | H12 | 119.2° | 119.2° |
| N2 | CA2 | CB2 | HB23 | 1.1° | 0.1° |
| N2 | CA2 | CB2 | HB21 | 118.9° | 120.0° |
| N2 | CA2 | CB2 | HB22 | 121.1° | 120.0° |
| N3 | C2 | O2 | CA2 | 179.9° | 180.0° |
| N3 | C2 | CA2 | CB2 | 179.7° | 180.0° |
| C2 | N3 | CA3 | C3 | 90.9° | 90.0° |
| C2 | N3 | C1 | H11 | 120.2° | 119.2° |
| C2 | N3 | C1 | H12 | 119.0° | 119.2° |
| C2 | N3 | CA3 | HA31 | 29.2° | 30.0° |
| C2 | N3 | CA3 | HA32 | 157.2° | 150.0° |
| CA3 | N3 | C2 | O2 | 0.2° | 0.0° |
| CA3 | N3 | C2 | CA2 | 179.9° | 180.0° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 112.0° | 120.0° |
| N3 | CA3 | C3 | O3 | 148.9° | 0.0° |
| N3 | CA3 | C3 | OXT | 28.4° | 180.0° |
| CA3 | N3 | C1 | H11 | 60.2° | 60.8° |
| CA3 | N3 | C1 | H12 | 60.6° | 60.8° |
| N3 | CA3 | HA31 | HA32 | 113.7° | 120.0° |
| O2 | C2 | CA2 | CB2 | 0.2° | 0.0° |
| C2 | CA2 | CB2 | HB23 | 179.0° | 179.9° |
| C2 | CA2 | CB2 | HB21 | 61.0° | 60.0° |
| C2 | CA2 | CB2 | HB22 | 59.0° | 60.0° |
| CA2 | CB2 | HB23 | HB21 | 120.0° | 119.9° |
| CA2 | CB2 | HB23 | HB22 | 120.0° | 120.0° |
| CA2 | CB2 | HB21 | HB22 | 120.0° | 120.0° |
| CA3 | C3 | O3 | OXT | 177.1° | 179.9° |
| C3 | CA3 | HA31 | HA32 | 113.7° | 120.0° |
| CA3 | C3 | OXT | HXT | 177.3° | 180.0° |
| O3 | C3 | CA3 | HA31 | 28.9° | 120.0° |
| O3 | C3 | CA3 | HA32 | 99.1° | 120.1° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| OXT | C3 | CA3 | HA31 | 148.4° | 60.0° |
| OXT | C3 | CA3 | HA32 | 83.6° | 60.0° |
| HB23 | CB2 | HB21 | HB22 | 120.0° | 120.1° |
