PYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CB | SG | sing | 1.81Å | 1.79Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| SG | SD | sing | 2.05Å | 2.02Å | |
| SD | CE | sing | 1.81Å | 1.79Å | |
| CE | C1 | sing | 1.51Å | 1.50Å | |
| CE | HE2 | sing | 1.09Å | 1.11Å | |
| CE | HE3 | sing | 1.09Å | 1.11Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | CM6 | sing | 1.51Å | 1.56Å | |
| N3 | C4 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.43Å | |
| CM6 | N6 | sing | 1.47Å | 1.48Å | |
| CM6 | HM61 | sing | 1.09Å | 1.11Å | |
| CM6 | HM62 | sing | 1.09Å | 1.11Å | |
| C4 | CM4 | sing | 1.51Å | 1.54Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| N6 | HN61 | sing | 1.01Å | 1.02Å | |
| N6 | HN62 | sing | 1.01Å | 1.02Å | |
| CM4 | HM41 | sing | 1.09Å | 1.11Å | |
| CM4 | HM42 | sing | 1.09Å | 1.12Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 111.9° | 106.7° |
| CA | N | H2 | 111.3° | 106.7° |
| N | CA | C | 111.9° | 109.5° |
| N | CA | CB | 109.9° | 109.4° |
| N | CA | HA | 107.5° | 109.4° |
| H | N | H2 | 111.3° | 106.7° |
| C | CA | CB | 109.2° | 109.6° |
| C | CA | HA | 108.1° | 109.5° |
| CA | C | O | 121.5° | 120.0° |
| CA | C | OXT | 115.3° | 120.0° |
| CB | CA | HA | 110.2° | 109.5° |
| CA | CB | SG | 115.6° | 109.4° |
| CA | CB | HB2 | 110.0° | 109.5° |
| CA | CB | HB3 | 110.0° | 109.6° |
| O | C | OXT | 123.1° | 120.0° |
| C | OXT | HXT | 115.3° | 120.0° |
| SG | CB | HB2 | 110.0° | 109.4° |
| SG | CB | HB3 | 110.0° | 109.4° |
| CB | SG | SD | 113.0° | 100.0° |
| HB2 | CB | HB3 | 100.2° | 109.5° |
| SG | SD | CE | 115.7° | 100.0° |
| SD | CE | C1 | 115.5° | 109.5° |
| SD | CE | HE2 | 110.0° | 109.5° |
| SD | CE | HE3 | 110.0° | 109.5° |
| C1 | CE | HE2 | 110.0° | 109.4° |
| C1 | CE | HE3 | 110.0° | 109.5° |
| CE | C1 | C2 | 118.8° | 120.4° |
| CE | C1 | C6 | 120.3° | 120.4° |
| HE2 | CE | HE3 | 100.3° | 109.5° |
| C2 | C1 | C6 | 120.9° | 119.2° |
| C1 | C2 | N3 | 120.1° | 120.9° |
| C1 | C2 | HC2 | 120.3° | 119.5° |
| C1 | C6 | C5 | 119.3° | 118.4° |
| C1 | C6 | CM6 | 120.3° | 120.8° |
| N3 | C2 | HC2 | 119.6° | 119.6° |
| C2 | N3 | C4 | 120.0° | 121.8° |
| C5 | C6 | CM6 | 120.4° | 120.8° |
| C6 | C5 | C4 | 119.8° | 119.1° |
| C6 | C5 | O5 | 119.7° | 120.5° |
| C6 | CM6 | N6 | 110.6° | 109.5° |
| C6 | CM6 | HM61 | 111.8° | 109.5° |
| C6 | CM6 | HM62 | 111.8° | 109.5° |
| N3 | C4 | C5 | 120.0° | 120.7° |
| N3 | C4 | CM4 | 119.4° | 119.7° |
| C4 | C5 | O5 | 120.5° | 120.4° |
| C5 | C4 | CM4 | 120.6° | 119.7° |
| C5 | O5 | HO5 | 119.7° | 106.8° |
| N6 | CM6 | HM61 | 111.8° | 109.4° |
| N6 | CM6 | HM62 | 111.8° | 109.5° |
| CM6 | N6 | HN61 | 110.6° | 106.7° |
| CM6 | N6 | HN62 | 111.8° | 106.7° |
| HM61 | CM6 | HM62 | 98.6° | 109.5° |
| C4 | CM4 | HM41 | 119.4° | 109.5° |
| C4 | CM4 | HM42 | 108.7° | 109.5° |
| C4 | CM4 | HM43 | 108.7° | 109.5° |
| HN61 | N6 | HN62 | 111.7° | 106.6° |
| HM41 | CM4 | HM42 | 108.6° | 109.5° |
| HM41 | CM4 | HM43 | 108.6° | 109.4° |
| HM42 | CM4 | HM43 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.2° | 113.9° |
| N | CA | C | CB | 121.9° | 120.0° |
| N | CA | C | HA | 118.2° | 119.9° |
| N | CA | CB | HA | 118.3° | 119.9° |
| N | CA | C | O | 69.0° | 30.0° |
| N | CA | C | OXT | 112.5° | 150.0° |
| N | CA | CB | SG | 53.0° | 177.9° |
| N | CA | CB | HB2 | 72.3° | 57.9° |
| N | CA | CB | HB3 | 178.3° | 62.1° |
| H | N | CA | C | 180.0° | 179.4° |
| H | N | CA | CB | 58.5° | 60.5° |
| H | N | CA | HA | 61.4° | 59.4° |
| H2 | N | CA | C | 54.8° | 66.8° |
| H2 | N | CA | CB | 66.7° | 53.3° |
| H2 | N | CA | HA | 173.3° | 173.2° |
| C | CA | CB | HA | 118.6° | 120.1° |
| CA | C | O | OXT | 178.4° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| C | CA | CB | SG | 176.1° | 57.9° |
| C | CA | CB | HB2 | 50.8° | 62.1° |
| C | CA | CB | HB3 | 58.6° | 177.9° |
| CB | CA | C | O | 52.9° | 90.0° |
| CB | CA | C | OXT | 125.6° | 90.0° |
| CA | CB | SG | HB2 | 125.3° | 120.0° |
| CA | CB | SG | HB3 | 125.3° | 120.1° |
| CA | CB | HB2 | HB3 | 115.8° | 120.1° |
| CA | CB | SG | SD | 171.6° | 68.2° |
| HA | CA | C | O | 172.9° | 150.0° |
| HA | CA | C | OXT | 5.7° | 30.1° |
| HA | CA | CB | SG | 65.2° | 62.2° |
| HA | CA | CB | HB2 | 169.5° | 177.8° |
| HA | CA | CB | HB3 | 60.1° | 57.8° |
| O | C | OXT | HXT | 1.4° | 0.0° |
| SG | CB | HB2 | HB3 | 115.8° | 119.9° |
| CB | SG | SD | CE | 136.8° | 84.6° |
| HB2 | CB | SG | SD | 63.2° | 171.8° |
| HB3 | CB | SG | SD | 46.3° | 51.9° |
| SG | SD | CE | C1 | 177.8° | 72.4° |
| SG | SD | CE | HE2 | 56.9° | 47.5° |
| SG | SD | CE | HE3 | 52.6° | 167.5° |
| SD | CE | C1 | HE2 | 125.2° | 120.0° |
| SD | CE | C1 | HE3 | 125.2° | 120.1° |
| SD | CE | HE2 | HE3 | 115.8° | 120.0° |
| SD | CE | C1 | C2 | 56.6° | 94.6° |
| SD | CE | C1 | C6 | 122.9° | 85.4° |
| C1 | CE | HE2 | HE3 | 115.8° | 120.0° |
| CE | C1 | C2 | C6 | 179.5° | 180.0° |
| CE | C1 | C2 | N3 | 179.6° | 180.0° |
| CE | C1 | C2 | HC2 | 0.4° | 0.0° |
| CE | C1 | C6 | C5 | 179.5° | 179.7° |
| CE | C1 | C6 | CM6 | 0.4° | 0.0° |
| HE2 | CE | C1 | C2 | 68.6° | 25.4° |
| HE2 | CE | C1 | C6 | 111.9° | 154.6° |
| HE3 | CE | C1 | C2 | 178.1° | 145.4° |
| HE3 | CE | C1 | C6 | 2.3° | 34.6° |
| C1 | C2 | N3 | HC2 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | CM6 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 0.0° | 0.1° |
| C6 | C1 | C2 | N3 | 0.0° | 0.1° |
| C6 | C1 | C2 | HC2 | 180.0° | 180.0° |
| C1 | C6 | C5 | CM6 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | O5 | 180.0° | 180.0° |
| C1 | C6 | CM6 | N6 | 80.1° | 93.9° |
| C1 | C6 | CM6 | HM61 | 154.6° | 146.2° |
| C1 | C6 | CM6 | HM62 | 45.2° | 26.1° |
| C2 | N3 | C4 | C5 | 0.0° | 0.2° |
| C2 | N3 | C4 | CM4 | 180.0° | 179.9° |
| HC2 | C2 | N3 | C4 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.5° |
| C6 | C5 | C4 | O5 | 180.0° | 179.5° |
| C5 | C6 | CM6 | N6 | 99.8° | 85.9° |
| C5 | C6 | CM6 | HM61 | 25.4° | 34.1° |
| C5 | C6 | CM6 | HM62 | 134.9° | 154.1° |
| C6 | C5 | C4 | CM4 | 180.0° | 179.8° |
| C6 | C5 | O5 | HO5 | 180.0° | 90.0° |
| CM6 | C6 | C5 | C4 | 180.0° | 179.7° |
| CM6 | C6 | C5 | O5 | 0.0° | 0.2° |
| C6 | CM6 | N6 | HM61 | 125.2° | 120.0° |
| C6 | CM6 | N6 | HM62 | 125.2° | 120.0° |
| C6 | CM6 | HM61 | HM62 | 117.7° | 120.0° |
| C6 | CM6 | N6 | HN61 | 180.0° | 176.3° |
| C6 | CM6 | N6 | HN62 | 54.7° | 62.5° |
| N3 | C4 | C5 | CM4 | 179.9° | 179.7° |
| N3 | C4 | C5 | O5 | 180.0° | 180.0° |
| N3 | C4 | CM4 | HM41 | 180.0° | 89.9° |
| N3 | C4 | CM4 | HM42 | 54.7° | 150.0° |
| N3 | C4 | CM4 | HM43 | 54.7° | 30.0° |
| C4 | C5 | O5 | HO5 | 0.1° | 90.5° |
| C5 | C4 | CM4 | HM41 | 0.1° | 90.3° |
| C5 | C4 | CM4 | HM42 | 125.2° | 29.7° |
| C5 | C4 | CM4 | HM43 | 125.3° | 149.7° |
| O5 | C5 | C4 | CM4 | 0.0° | 0.3° |
| N6 | CM6 | HM61 | HM62 | 117.8° | 120.0° |
| CM6 | N6 | HN61 | HN62 | 125.3° | 113.7° |
| HM61 | CM6 | N6 | HN61 | 54.7° | 63.8° |
| HM61 | CM6 | N6 | HN62 | 70.5° | 177.5° |
| HM62 | CM6 | N6 | HN61 | 54.8° | 56.2° |
| HM62 | CM6 | N6 | HN62 | 180.0° | 57.5° |
| C4 | CM4 | HM41 | HM42 | 125.3° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 125.3° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 114.4° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 114.3° | 119.9° |
