PBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CHA | C1A | sing | 1.51Å | 1.55Å | |
| CHA | N1 | sing | 1.47Å | 1.45Å | |
| CHA | HHA2 | sing | 1.09Å | 1.11Å | |
| CHA | HHA1 | sing | 1.09Å | 1.12Å | |
| C1A | C2A | doub | 1.35Å | 1.52Å | Aromatic |
| C1A | NA | sing | 1.36Å | 1.47Å | Aromatic |
| C2A | C3A | sing | 1.41Å | 1.51Å | Aromatic |
| C2A | C5A | sing | 1.51Å | 1.56Å | |
| C3A | C4A | doub | 1.35Å | 1.53Å | Aromatic |
| C3A | C7A | sing | 1.51Å | 1.56Å | |
| C4A | NA | sing | 1.36Å | 1.48Å | Aromatic |
| C4A | H4A1 | sing | 1.08Å | 1.10Å | |
| NA | HA | sing | 0.97Å | 1.02Å | |
| C5A | C6A | sing | 1.51Å | 1.48Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C6A | O1A | doub | 1.21Å | 1.38Å | |
| C6A | O2A | sing | 1.34Å | 1.36Å | |
| O2A | H2AO | sing | 0.97Å | 0.95Å | |
| C7A | C8A | sing | 1.53Å | 1.52Å | |
| C7A | H7A2 | sing | 1.09Å | 1.11Å | |
| C7A | H7A1 | sing | 1.09Å | 1.11Å | |
| C8A | C9A | sing | 1.51Å | 1.52Å | |
| C8A | H8A2 | sing | 1.09Å | 1.11Å | |
| C8A | H8A1 | sing | 1.09Å | 1.12Å | |
| C9A | O3A | doub | 1.21Å | 1.39Å | |
| C9A | O4A | sing | 1.34Å | 1.39Å | |
| O4A | H4AO | sing | 0.97Å | 0.95Å | |
| N1 | H12 | sing | 1.01Å | 1.02Å | |
| N1 | H11 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | CHA | N1 | 108.6° | 109.6° |
| C1A | CHA | HHA2 | 112.5° | 109.5° |
| C1A | CHA | HHA1 | 112.5° | 109.4° |
| CHA | C1A | C2A | 124.7° | 125.9° |
| CHA | C1A | NA | 125.0° | 125.8° |
| N1 | CHA | HHA2 | 112.6° | 109.5° |
| N1 | CHA | HHA1 | 112.5° | 109.5° |
| CHA | N1 | H12 | 108.6° | 106.8° |
| CHA | N1 | H11 | 112.5° | 106.7° |
| HHA2 | CHA | HHA1 | 97.9° | 109.4° |
| C2A | C1A | NA | 110.2° | 108.2° |
| C1A | C2A | C3A | 105.2° | 107.4° |
| C1A | C2A | C5A | 127.6° | 126.3° |
| C1A | NA | C4A | 108.8° | 108.7° |
| C1A | NA | HA | 125.3° | 125.6° |
| C3A | C2A | C5A | 126.8° | 126.3° |
| C2A | C3A | C4A | 108.6° | 107.4° |
| C2A | C3A | C7A | 124.7° | 126.3° |
| C2A | C5A | C6A | 112.8° | 109.4° |
| C2A | C5A | H5A2 | 111.0° | 109.4° |
| C2A | C5A | H5A1 | 111.0° | 109.5° |
| C4A | C3A | C7A | 126.7° | 126.3° |
| C3A | C4A | NA | 107.0° | 108.2° |
| C3A | C4A | H4A1 | 127.8° | 125.9° |
| C3A | C7A | C8A | 110.8° | 109.5° |
| C3A | C7A | H7A2 | 111.7° | 109.5° |
| C3A | C7A | H7A1 | 111.7° | 109.5° |
| NA | C4A | H4A1 | 125.2° | 125.8° |
| C4A | NA | HA | 125.9° | 125.7° |
| C6A | C5A | H5A2 | 111.0° | 109.5° |
| C6A | C5A | H5A1 | 111.0° | 109.5° |
| C5A | C6A | O1A | 117.3° | 120.0° |
| C5A | C6A | O2A | 123.9° | 120.0° |
| H5A2 | C5A | H5A1 | 99.3° | 109.4° |
| O1A | C6A | O2A | 118.8° | 120.0° |
| C6A | O2A | H2AO | 123.9° | 120.0° |
| C8A | C7A | H7A2 | 111.7° | 109.5° |
| C8A | C7A | H7A1 | 111.7° | 109.5° |
| C7A | C8A | C9A | 112.2° | 109.5° |
| C7A | C8A | H8A2 | 111.2° | 109.4° |
| C7A | C8A | H8A1 | 111.2° | 109.4° |
| H7A2 | C7A | H7A1 | 98.7° | 109.5° |
| C9A | C8A | H8A2 | 111.2° | 109.5° |
| C9A | C8A | H8A1 | 111.2° | 109.5° |
| C8A | C9A | O3A | 125.2° | 120.0° |
| C8A | C9A | O4A | 122.2° | 120.0° |
| H8A2 | C8A | H8A1 | 99.1° | 109.4° |
| O3A | C9A | O4A | 112.6° | 119.9° |
| C9A | O4A | H4AO | 122.3° | 120.0° |
| H12 | N1 | H11 | 112.6° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | CHA | N1 | HHA2 | 125.2° | 120.1° |
| C1A | CHA | N1 | HHA1 | 125.2° | 120.0° |
| C1A | CHA | HHA2 | HHA1 | 118.4° | 119.9° |
| CHA | C1A | C2A | NA | 179.9° | 179.7° |
| CHA | C1A | C2A | C3A | 176.5° | 179.9° |
| CHA | C1A | C2A | C5A | 10.3° | 0.3° |
| CHA | C1A | NA | C4A | 177.3° | 180.0° |
| CHA | C1A | NA | HA | 2.7° | 0.1° |
| C1A | CHA | N1 | H12 | 180.0° | 180.0° |
| C1A | CHA | N1 | H11 | 54.7° | 66.2° |
| N1 | CHA | HHA2 | HHA1 | 118.5° | 120.0° |
| N1 | CHA | C1A | C2A | 180.0° | 179.7° |
| N1 | CHA | C1A | NA | 0.1° | 0.0° |
| CHA | N1 | H12 | H11 | 125.3° | 113.8° |
| HHA2 | CHA | C1A | C2A | 54.7° | 59.6° |
| HHA2 | CHA | C1A | NA | 125.2° | 120.1° |
| HHA2 | CHA | N1 | H12 | 54.8° | 59.9° |
| HHA2 | CHA | N1 | H11 | 70.5° | 53.9° |
| HHA1 | CHA | C1A | C2A | 54.8° | 60.3° |
| HHA1 | CHA | C1A | NA | 125.3° | 120.0° |
| HHA1 | CHA | N1 | H12 | 54.7° | 60.0° |
| HHA1 | CHA | N1 | H11 | 179.9° | 173.8° |
| C1A | C2A | C3A | C5A | 173.2° | 179.5° |
| C1A | C2A | C3A | C4A | 2.8° | 0.4° |
| C1A | C2A | C3A | C7A | 178.8° | 179.8° |
| C2A | C1A | NA | C4A | 2.7° | 0.3° |
| C2A | C1A | NA | HA | 177.3° | 179.7° |
| C1A | C2A | C5A | C6A | 66.1° | 90.5° |
| C1A | C2A | C5A | H5A2 | 168.7° | 29.5° |
| C1A | C2A | C5A | H5A1 | 59.3° | 149.5° |
| NA | C1A | C2A | C3A | 3.4° | 0.4° |
| NA | C1A | C2A | C5A | 169.8° | 179.9° |
| C1A | NA | C4A | C3A | 0.8° | 0.0° |
| C1A | NA | C4A | HA | 180.0° | 180.0° |
| C1A | NA | C4A | H4A1 | 179.2° | 180.0° |
| C2A | C3A | C4A | C7A | 178.3° | 179.8° |
| C2A | C3A | C4A | NA | 1.3° | 0.2° |
| C2A | C3A | C4A | H4A1 | 178.7° | 179.7° |
| C3A | C2A | C5A | C6A | 122.2° | 90.1° |
| C3A | C2A | C5A | H5A2 | 3.1° | 149.9° |
| C3A | C2A | C5A | H5A1 | 112.5° | 30.0° |
| C2A | C3A | C7A | C8A | 143.2° | 89.7° |
| C2A | C3A | C7A | H7A2 | 17.9° | 30.3° |
| C2A | C3A | C7A | H7A1 | 91.6° | 150.3° |
| C5A | C2A | C3A | C4A | 170.4° | 179.9° |
| C5A | C2A | C3A | C7A | 8.0° | 0.3° |
| C2A | C5A | C6A | H5A2 | 125.2° | 119.9° |
| C2A | C5A | C6A | H5A1 | 125.3° | 120.1° |
| C2A | C5A | H5A2 | H5A1 | 116.8° | 120.0° |
| C2A | C5A | C6A | O1A | 0.1° | 0.1° |
| C2A | C5A | C6A | O2A | 180.0° | 180.0° |
| C3A | C4A | NA | H4A1 | 180.0° | 179.9° |
| C3A | C4A | NA | HA | 179.2° | 179.9° |
| C4A | C3A | C7A | C8A | 34.8° | 90.0° |
| C4A | C3A | C7A | H7A2 | 160.1° | 150.0° |
| C4A | C3A | C7A | H7A1 | 90.4° | 30.0° |
| C7A | C3A | C4A | NA | 179.6° | 180.0° |
| C7A | C3A | C4A | H4A1 | 0.4° | 0.0° |
| C3A | C7A | C8A | H7A2 | 125.3° | 120.0° |
| C3A | C7A | C8A | H7A1 | 125.3° | 120.0° |
| C3A | C7A | H7A2 | H7A1 | 117.6° | 120.0° |
| C3A | C7A | C8A | C9A | 148.0° | 180.0° |
| C3A | C7A | C8A | H8A2 | 86.7° | 60.0° |
| C3A | C7A | C8A | H8A1 | 22.7° | 60.0° |
| H4A1 | C4A | NA | HA | 0.8° | 0.0° |
| C6A | C5A | H5A2 | H5A1 | 116.9° | 120.0° |
| C5A | C6A | O1A | O2A | 179.9° | 180.0° |
| C5A | C6A | O2A | H2AO | 180.0° | 180.0° |
| H5A2 | C5A | C6A | O1A | 125.4° | 120.0° |
| H5A2 | C5A | C6A | O2A | 54.8° | 60.0° |
| H5A1 | C5A | C6A | O1A | 125.1° | 120.0° |
| H5A1 | C5A | C6A | O2A | 54.7° | 60.0° |
| O1A | C6A | O2A | H2AO | 0.1° | 0.1° |
| C8A | C7A | H7A2 | H7A1 | 117.6° | 120.0° |
| C7A | C8A | C9A | H8A2 | 125.3° | 120.0° |
| C7A | C8A | C9A | H8A1 | 125.3° | 120.0° |
| C7A | C8A | H8A2 | H8A1 | 117.1° | 119.9° |
| C7A | C8A | C9A | O3A | 0.2° | 0.0° |
| C7A | C8A | C9A | O4A | 180.0° | 180.0° |
| H7A2 | C7A | C8A | C9A | 22.7° | 60.0° |
| H7A2 | C7A | C8A | H8A2 | 148.0° | 180.0° |
| H7A2 | C7A | C8A | H8A1 | 102.6° | 60.0° |
| H7A1 | C7A | C8A | C9A | 86.7° | 60.0° |
| H7A1 | C7A | C8A | H8A2 | 38.5° | 60.1° |
| H7A1 | C7A | C8A | H8A1 | 148.0° | 180.0° |
| C9A | C8A | H8A2 | H8A1 | 117.0° | 120.0° |
| C8A | C9A | O3A | O4A | 179.8° | 179.9° |
| C8A | C9A | O4A | H4AO | 180.0° | 180.0° |
| H8A2 | C8A | C9A | O3A | 125.5° | 120.0° |
| H8A2 | C8A | C9A | O4A | 54.7° | 60.0° |
| H8A1 | C8A | C9A | O3A | 125.1° | 120.0° |
| H8A1 | C8A | C9A | O4A | 54.7° | 60.0° |
| O3A | C9A | O4A | H4AO | 0.2° | 0.1° |
