NPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | CB2 | sing | 1.43Å | 1.38Å | |
| C2 | CA2 | sing | 1.53Å | 1.51Å | |
| N2 | CA2 | sing | 1.47Å | 1.45Å | |
| CA2 | CB2 | sing | 1.53Å | 1.55Å | |
| CB2 | CG2 | sing | 1.51Å | 1.55Å | |
| CD3 | CE3 | doub | 1.38Å | 1.41Å | Aromatic |
| CD3 | CG2 | sing | 1.38Å | 1.43Å | Aromatic |
| CD4 | CE4 | sing | 1.38Å | 1.41Å | Aromatic |
| CD4 | CG2 | doub | 1.38Å | 1.41Å | Aromatic |
| CE3 | CZ2 | sing | 1.38Å | 1.42Å | Aromatic |
| CE4 | CZ2 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| CB2 | HB2 | sing | 1.09Å | 1.10Å | |
| CD3 | HD3 | sing | 1.08Å | 1.08Å | |
| CD4 | HD4 | sing | 1.08Å | 1.08Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CE4 | HE4 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | CB2 | CA2 | 111.1° | 109.5° |
| O1 | CB2 | CG2 | 107.3° | 109.5° |
| CB2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | CB2 | HB2 | 116.6° | 109.4° |
| C2 | CA2 | N2 | 109.1° | 109.5° |
| C2 | CA2 | CB2 | 110.8° | 109.5° |
| CA2 | C2 | H2 | 109.5° | 109.5° |
| CA2 | C2 | H2A | 109.5° | 109.5° |
| CA2 | C2 | H2B | 109.5° | 109.5° |
| C2 | CA2 | HA2 | 108.6° | 109.5° |
| N2 | CA2 | CB2 | 108.6° | 109.5° |
| CA2 | N2 | HN2 | 109.5° | 111.0° |
| CA2 | N2 | HN2A | 109.5° | 111.0° |
| N2 | CA2 | HA2 | 110.7° | 109.4° |
| CA2 | CB2 | CG2 | 123.4° | 109.5° |
| CB2 | CA2 | HA2 | 109.0° | 109.5° |
| CA2 | CB2 | HB2 | 96.7° | 109.5° |
| CB2 | CG2 | CD3 | 127.4° | 120.0° |
| CB2 | CG2 | CD4 | 118.2° | 120.0° |
| CG2 | CB2 | HB2 | 101.6° | 109.5° |
| CE3 | CD3 | CG2 | 123.9° | 120.0° |
| CD3 | CE3 | CZ2 | 118.2° | 120.1° |
| CE3 | CD3 | HD3 | 118.0° | 120.1° |
| CD3 | CE3 | HE3 | 120.9° | 120.0° |
| CD3 | CG2 | CD4 | 114.4° | 120.0° |
| CG2 | CD3 | HD3 | 118.0° | 120.0° |
| CE4 | CD4 | CG2 | 123.9° | 120.0° |
| CD4 | CE4 | CZ2 | 119.1° | 120.0° |
| CE4 | CD4 | HD4 | 118.0° | 120.0° |
| CD4 | CE4 | HE4 | 120.5° | 120.0° |
| CG2 | CD4 | HD4 | 118.1° | 120.0° |
| CE3 | CZ2 | CE4 | 120.5° | 120.0° |
| CZ2 | CE3 | HE3 | 120.9° | 120.0° |
| CE3 | CZ2 | HZ2 | 119.7° | 120.1° |
| CZ2 | CE4 | HE4 | 120.5° | 120.0° |
| CE4 | CZ2 | HZ2 | 119.8° | 120.0° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.4° | 109.4° |
| H2A | C2 | H2B | 109.5° | 109.4° |
| HN2 | N2 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | CB2 | CA2 | C2 | 172.4° | 55.0° |
| O1 | CB2 | CA2 | N2 | 52.6° | 65.0° |
| O1 | CB2 | CA2 | CG2 | 129.4° | 120.0° |
| O1 | CB2 | CA2 | HB2 | 122.0° | 120.0° |
| O1 | CB2 | CG2 | HB2 | 122.9° | 120.0° |
| O1 | CB2 | CG2 | CD3 | 89.7° | 145.0° |
| O1 | CB2 | CG2 | CD4 | 87.7° | 35.0° |
| O1 | CB2 | CA2 | HA2 | 68.2° | 175.0° |
| C2 | CA2 | N2 | CB2 | 120.9° | 120.0° |
| C2 | CA2 | N2 | HA2 | 119.4° | 120.0° |
| C2 | CA2 | CB2 | HA2 | 119.4° | 120.0° |
| C2 | CA2 | CB2 | CG2 | 58.2° | 175.0° |
| CA2 | C2 | H2 | H2A | 120.0° | 120.0° |
| CA2 | C2 | H2 | H2B | 120.0° | 120.0° |
| CA2 | C2 | H2A | H2B | 120.0° | 119.9° |
| C2 | CA2 | N2 | HN2 | 180.0° | 63.9° |
| C2 | CA2 | N2 | HN2A | 60.0° | 60.0° |
| C2 | CA2 | CB2 | HB2 | 50.4° | 65.0° |
| N2 | CA2 | CB2 | HA2 | 120.8° | 119.9° |
| N2 | CA2 | CB2 | CG2 | 178.0° | 55.0° |
| N2 | CA2 | C2 | H2 | 180.0° | 59.9° |
| N2 | CA2 | C2 | H2A | 60.0° | 180.0° |
| N2 | CA2 | C2 | H2B | 60.0° | 60.1° |
| CA2 | N2 | HN2 | HN2A | 120.0° | 123.9° |
| N2 | CA2 | CB2 | HB2 | 69.4° | 175.0° |
| CA2 | CB2 | CG2 | HB2 | 106.1° | 120.0° |
| CA2 | CB2 | CG2 | CD3 | 41.3° | 95.0° |
| CA2 | CB2 | CG2 | CD4 | 141.3° | 85.0° |
| CA2 | CB2 | O1 | HO1 | 180.0° | 60.0° |
| CB2 | CA2 | C2 | H2 | 60.5° | 180.0° |
| CB2 | CA2 | C2 | H2A | 59.5° | 59.9° |
| CB2 | CA2 | C2 | H2B | 179.5° | 60.0° |
| CB2 | CA2 | N2 | HN2 | 59.2° | 176.0° |
| CB2 | CA2 | N2 | HN2A | 179.1° | 60.0° |
| CB2 | CG2 | CD3 | CE3 | 179.2° | 180.0° |
| CB2 | CG2 | CD3 | CD4 | 177.5° | 180.0° |
| CB2 | CG2 | CD4 | CE4 | 179.1° | 180.0° |
| CG2 | CB2 | O1 | HO1 | 42.5° | 60.0° |
| CG2 | CB2 | CA2 | HA2 | 61.2° | 65.0° |
| CB2 | CG2 | CD3 | HD3 | 0.7° | 0.2° |
| CB2 | CG2 | CD4 | HD4 | 0.8° | 0.1° |
| CE3 | CD3 | CG2 | HD3 | 180.0° | 179.8° |
| CE3 | CD3 | CG2 | CD4 | 1.8° | 0.0° |
| CD3 | CE3 | CZ2 | HE3 | 180.0° | 179.9° |
| CD3 | CE3 | CZ2 | CE4 | 0.0° | 0.1° |
| CD3 | CE3 | CZ2 | HZ2 | 180.0° | 179.9° |
| CD3 | CG2 | CD4 | CE4 | 1.4° | 0.0° |
| CG2 | CD3 | CE3 | CZ2 | 1.1° | 0.0° |
| CD3 | CG2 | CB2 | HB2 | 147.5° | 25.0° |
| CD3 | CG2 | CD4 | HD4 | 178.6° | 179.9° |
| CG2 | CD3 | CE3 | HE3 | 178.9° | 179.9° |
| CE4 | CD4 | CG2 | HD4 | 180.0° | 179.9° |
| CD4 | CE4 | CZ2 | CE3 | 0.3° | 0.1° |
| CD4 | CE4 | CZ2 | HE4 | 180.0° | 179.9° |
| CD4 | CE4 | CZ2 | HZ2 | 179.7° | 179.9° |
| CG2 | CD4 | CE4 | CZ2 | 0.4° | 0.1° |
| CD4 | CG2 | CB2 | HB2 | 35.2° | 155.0° |
| CD4 | CG2 | CD3 | HD3 | 178.2° | 179.8° |
| CG2 | CD4 | CE4 | HE4 | 179.6° | 180.0° |
| CE3 | CZ2 | CE4 | HZ2 | 180.0° | 180.0° |
| CZ2 | CE3 | CD3 | HD3 | 178.8° | 179.8° |
| CE3 | CZ2 | CE4 | HE4 | 179.7° | 180.0° |
| CZ2 | CE4 | CD4 | HD4 | 179.5° | 180.0° |
| CE4 | CZ2 | CE3 | HE3 | 180.0° | 180.0° |
| HO1 | O1 | CB2 | HB2 | 70.5° | 180.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H2 | C2 | CA2 | HA2 | 59.2° | 60.0° |
| H2A | C2 | CA2 | HA2 | 179.2° | 60.1° |
| H2B | C2 | CA2 | HA2 | 60.8° | NaN° |
| HN2 | N2 | CA2 | HA2 | 60.5° | 56.1° |
| HN2A | N2 | CA2 | HA2 | 59.4° | 180.0° |
| HA2 | CA2 | CB2 | HB2 | 169.9° | 55.1° |
| HD3 | CD3 | CE3 | HE3 | 1.1° | 0.3° |
| HD4 | CD4 | CE4 | HE4 | 0.4° | 0.1° |
| HE3 | CE3 | CZ2 | HZ2 | 0.0° | 0.0° |
| HE4 | CE4 | CZ2 | HZ2 | 0.4° | 0.0° |
