PYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM2 | C2A | sing | 1.51Å | 1.51Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| C2A | N1A | doub | 1.32Å | 1.33Å | Aromatic |
| C2A | N3A | sing | 1.32Å | 1.34Å | Aromatic |
| N1A | C6A | sing | 1.33Å | 1.35Å | Aromatic |
| C6A | C5A | doub | 1.38Å | 1.40Å | Aromatic |
| C6A | H6A | sing | 1.08Å | 1.10Å | |
| C5A | C7A | sing | 1.51Å | 1.52Å | |
| C5A | C4A | sing | 1.40Å | 1.42Å | Aromatic |
| C7A | N3 | sing | 1.47Å | 1.50Å | |
| C7A | H7A1 | sing | 1.09Å | 1.12Å | |
| C7A | H7A2 | sing | 1.09Å | 1.12Å | |
| N3 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | CM6 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| CM6 | CM7 | sing | 1.53Å | 1.53Å | |
| CM6 | HM61 | sing | 1.09Å | 1.11Å | |
| CM6 | HM62 | sing | 1.09Å | 1.11Å | |
| CM7 | OM7 | sing | 1.43Å | 1.43Å | |
| CM7 | HM71 | sing | 1.09Å | 1.11Å | |
| CM7 | HM72 | sing | 1.09Å | 1.12Å | |
| OM7 | PA | sing | 1.61Å | 1.61Å | |
| PA | O1A | doub | 1.61Å | 1.53Å | |
| PA | O2A | sing | 1.48Å | 1.55Å | |
| PA | O3A | sing | 1.61Å | 1.64Å | |
| O2A | H2A | sing | 3.54Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.62Å | |
| PB | O1B | doub | 1.61Å | 1.56Å | |
| PB | O2B | sing | 1.61Å | 1.57Å | |
| PB | O3B | sing | 1.48Å | 1.57Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 5.66Å | 0.95Å | |
| C4 | CM4 | sing | 1.51Å | 1.53Å | |
| CM4 | HM41 | sing | 1.09Å | 1.12Å | |
| CM4 | HM42 | sing | 1.09Å | 1.11Å | |
| CM4 | HM43 | sing | 1.09Å | 1.11Å | |
| C4A | N4A | sing | 1.39Å | 1.38Å | |
| C4A | N3A | doub | 1.33Å | 1.35Å | Aromatic |
| N4A | H4A1 | sing | 0.97Å | 1.02Å | |
| N4A | H4A2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | CM2 | HM21 | 108.7° | 109.5° |
| C2A | CM2 | HM22 | 119.2° | 109.5° |
| C2A | CM2 | HM23 | 108.7° | 109.5° |
| CM2 | C2A | N1A | 119.2° | 119.1° |
| CM2 | C2A | N3A | 119.7° | 119.1° |
| HM21 | CM2 | HM22 | 108.7° | 109.5° |
| HM21 | CM2 | HM23 | 101.3° | 109.4° |
| HM22 | CM2 | HM23 | 108.7° | 109.5° |
| N1A | C2A | N3A | 121.2° | 121.9° |
| C2A | N1A | C6A | 121.4° | 121.0° |
| C2A | N3A | C4A | 121.2° | 120.7° |
| N1A | C6A | C5A | 119.7° | 119.2° |
| N1A | C6A | H6A | 118.2° | 120.4° |
| C5A | C6A | H6A | 122.1° | 120.4° |
| C6A | C5A | C7A | 120.2° | 120.9° |
| C6A | C5A | C4A | 117.5° | 118.4° |
| C7A | C5A | C4A | 122.3° | 120.8° |
| C5A | C7A | N3 | 115.9° | 109.5° |
| C5A | C7A | H7A1 | 109.9° | 109.4° |
| C5A | C7A | H7A2 | 109.9° | 109.5° |
| C5A | C4A | N4A | 120.5° | 120.5° |
| C5A | C4A | N3A | 119.0° | 118.9° |
| N3 | C7A | H7A1 | 109.9° | 109.4° |
| N3 | C7A | H7A2 | 109.9° | 109.5° |
| C7A | N3 | C2 | 120.3° | 119.1° |
| C7A | N3 | C4 | 118.8° | 119.2° |
| H7A1 | C7A | H7A2 | 100.3° | 109.4° |
| C2 | N3 | C4 | 120.9° | 121.7° |
| N3 | C2 | C1 | 122.1° | 120.7° |
| N3 | C2 | H2 | 117.7° | 119.6° |
| N3 | C4 | C5 | 119.3° | 120.8° |
| N3 | C4 | CM4 | 120.4° | 119.6° |
| C1 | C2 | H2 | 120.2° | 119.7° |
| C2 | C1 | C6 | 118.8° | 119.2° |
| C2 | C1 | H1 | 120.5° | 120.4° |
| C6 | C1 | H1 | 120.8° | 120.4° |
| C1 | C6 | C5 | 119.9° | 118.4° |
| C1 | C6 | H6 | 119.5° | 120.8° |
| C5 | C6 | H6 | 120.6° | 120.8° |
| C6 | C5 | CM6 | 118.5° | 120.4° |
| C6 | C5 | C4 | 119.0° | 119.1° |
| CM6 | C5 | C4 | 122.5° | 120.4° |
| C5 | CM6 | CM7 | 107.8° | 109.5° |
| C5 | CM6 | HM61 | 112.8° | 109.5° |
| C5 | CM6 | HM62 | 112.8° | 109.5° |
| C5 | C4 | CM4 | 120.3° | 119.6° |
| CM7 | CM6 | HM61 | 112.8° | 109.5° |
| CM7 | CM6 | HM62 | 112.8° | 109.4° |
| CM6 | CM7 | OM7 | 109.3° | 109.5° |
| CM6 | CM7 | HM71 | 112.2° | 109.5° |
| CM6 | CM7 | HM72 | 112.2° | 109.5° |
| HM61 | CM6 | HM62 | 97.6° | 109.4° |
| OM7 | CM7 | HM71 | 112.3° | 109.4° |
| OM7 | CM7 | HM72 | 112.3° | 109.5° |
| CM7 | OM7 | PA | 107.8° | 106.8° |
| HM71 | CM7 | HM72 | 98.2° | 109.5° |
| OM7 | PA | O1A | 107.6° | 109.5° |
| OM7 | PA | O2A | 109.8° | 109.5° |
| OM7 | PA | O3A | 108.3° | 109.5° |
| O1A | PA | O2A | 108.9° | 109.4° |
| O1A | PA | O3A | 109.1° | 109.4° |
| O2A | PA | O3A | 113.1° | 109.5° |
| PA | O2A | H2A | 109.8° | 85.8° |
| PA | O3A | PB | 113.3° | 106.8° |
| O3A | PB | O1B | 108.0° | 109.5° |
| O3A | PB | O2B | 111.7° | 109.5° |
| O3A | PB | O3B | 110.4° | 109.4° |
| O1B | PB | O2B | 108.3° | 109.5° |
| O1B | PB | O3B | 108.7° | 109.5° |
| O2B | PB | O3B | 109.7° | 109.5° |
| PB | O2B | H2B | 111.7° | 106.8° |
| PB | O3B | H3B | 110.4° | 100.4° |
| C4 | CM4 | HM41 | 108.3° | 109.5° |
| C4 | CM4 | HM42 | 120.4° | 109.5° |
| C4 | CM4 | HM43 | 108.3° | 109.5° |
| HM41 | CM4 | HM42 | 108.3° | 109.4° |
| HM41 | CM4 | HM43 | 101.6° | 109.5° |
| HM42 | CM4 | HM43 | 108.3° | 109.5° |
| N4A | C4A | N3A | 120.5° | 120.6° |
| C4A | N4A | H4A1 | 108.3° | 120.1° |
| C4A | N4A | H4A2 | 120.5° | 120.0° |
| H4A1 | N4A | H4A2 | 108.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | CM2 | HM21 | HM22 | 131.2° | 120.0° |
| C2A | CM2 | HM21 | HM23 | 114.4° | 120.0° |
| C2A | CM2 | HM22 | HM23 | 125.3° | 120.0° |
| CM2 | C2A | N1A | N3A | 179.9° | 179.7° |
| CM2 | C2A | N1A | C6A | 180.0° | 180.0° |
| CM2 | C2A | N3A | C4A | 179.9° | 179.7° |
| HM21 | CM2 | HM22 | HM23 | 109.4° | 120.0° |
| HM21 | CM2 | C2A | N1A | 54.7° | 90.0° |
| HM21 | CM2 | C2A | N3A | 125.2° | 90.3° |
| HM22 | CM2 | C2A | N1A | 180.0° | 150.0° |
| HM22 | CM2 | C2A | N3A | 0.1° | 29.8° |
| HM23 | CM2 | C2A | N1A | 54.7° | 30.0° |
| HM23 | CM2 | C2A | N3A | 125.4° | 149.8° |
| C2A | N1A | C6A | C5A | 0.0° | 0.0° |
| C2A | N1A | C6A | H6A | 180.0° | 180.0° |
| N1A | C2A | N3A | C4A | 0.0° | 0.6° |
| N3A | C2A | N1A | C6A | 0.1° | 0.3° |
| C2A | N3A | C4A | C5A | 0.0° | 0.5° |
| C2A | N3A | C4A | N4A | 180.0° | 179.7° |
| N1A | C6A | C5A | H6A | 180.0° | 180.0° |
| N1A | C6A | C5A | C7A | 179.8° | 180.0° |
| N1A | C6A | C5A | C4A | 0.0° | 0.0° |
| C6A | C5A | C7A | C4A | 179.8° | 180.0° |
| C6A | C5A | C7A | N3 | 106.0° | 94.9° |
| C6A | C5A | C7A | H7A1 | 19.3° | 25.0° |
| C6A | C5A | C7A | H7A2 | 128.7° | 145.0° |
| C6A | C5A | C4A | N4A | 180.0° | 180.0° |
| C6A | C5A | C4A | N3A | 0.0° | 0.3° |
| H6A | C6A | C5A | C7A | 0.2° | 0.0° |
| H6A | C6A | C5A | C4A | 180.0° | 180.0° |
| C5A | C7A | N3 | H7A1 | 125.3° | 119.9° |
| C5A | C7A | N3 | H7A2 | 125.3° | 120.1° |
| C5A | C7A | H7A1 | H7A2 | 115.7° | 120.1° |
| C5A | C7A | N3 | C2 | 15.3° | 95.2° |
| C5A | C7A | N3 | C4 | 165.1° | 84.4° |
| C7A | C5A | C4A | N4A | 0.2° | 0.0° |
| C7A | C5A | C4A | N3A | 179.8° | 179.7° |
| C4A | C5A | C7A | N3 | 74.2° | 85.1° |
| C4A | C5A | C7A | H7A1 | 160.5° | 155.0° |
| C4A | C5A | C7A | H7A2 | 51.1° | 35.0° |
| C5A | C4A | N4A | N3A | 180.0° | 179.7° |
| C5A | C4A | N4A | H4A1 | 54.7° | 0.1° |
| C5A | C4A | N4A | H4A2 | 180.0° | 180.0° |
| N3 | C7A | H7A1 | H7A2 | 115.7° | 120.0° |
| C7A | N3 | C2 | C4 | 179.6° | 179.7° |
| C7A | N3 | C2 | C1 | 179.6° | 180.0° |
| C7A | N3 | C2 | H2 | 0.4° | 0.1° |
| C7A | N3 | C4 | C5 | 179.3° | 179.8° |
| C7A | N3 | C4 | CM4 | 0.4° | 0.3° |
| H7A1 | C7A | N3 | C2 | 109.9° | 144.8° |
| H7A1 | C7A | N3 | C4 | 69.6° | 35.5° |
| H7A2 | C7A | N3 | C2 | 140.6° | 24.9° |
| H7A2 | C7A | N3 | C4 | 39.8° | 155.4° |
| N3 | C2 | C1 | H2 | 180.0° | 179.9° |
| N3 | C2 | C1 | C6 | 0.2° | 0.1° |
| N3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.6° |
| C2 | N3 | C4 | CM4 | 179.9° | 180.0° |
| C4 | N3 | C2 | C1 | 0.0° | 0.3° |
| C4 | N3 | C2 | H2 | 179.9° | 179.8° |
| N3 | C4 | C5 | C6 | 0.3° | 0.6° |
| N3 | C4 | C5 | CM6 | 179.3° | 179.8° |
| N3 | C4 | C5 | CM4 | 179.7° | 179.5° |
| N3 | C4 | CM4 | HM41 | 54.7° | 85.0° |
| N3 | C4 | CM4 | HM42 | 180.0° | 34.9° |
| N3 | C4 | CM4 | HM43 | 54.7° | 155.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| H2 | C2 | C1 | C6 | 179.7° | 180.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | CM6 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C6 | C5 | CM6 | C4 | 179.5° | 179.7° |
| C6 | C5 | CM6 | CM7 | 86.5° | 95.0° |
| C6 | C5 | CM6 | HM61 | 148.3° | 25.0° |
| C6 | C5 | CM6 | HM62 | 38.8° | 145.0° |
| C6 | C5 | C4 | CM4 | 180.0° | 180.0° |
| H6 | C6 | C5 | CM6 | 0.5° | 0.1° |
| H6 | C6 | C5 | C4 | 179.9° | 179.8° |
| C5 | CM6 | CM7 | HM61 | 125.3° | 120.0° |
| C5 | CM6 | CM7 | HM62 | 125.3° | 120.0° |
| C5 | CM6 | HM61 | HM62 | 118.8° | 120.0° |
| C5 | CM6 | CM7 | OM7 | 117.8° | 180.0° |
| C5 | CM6 | CM7 | HM71 | 7.5° | 60.0° |
| C5 | CM6 | CM7 | HM72 | 116.9° | 60.0° |
| CM6 | C5 | C4 | CM4 | 0.4° | 0.3° |
| C4 | C5 | CM6 | CM7 | 93.1° | 85.3° |
| C4 | C5 | CM6 | HM61 | 32.2° | 154.7° |
| C4 | C5 | CM6 | HM62 | 141.7° | 34.7° |
| C5 | C4 | CM4 | HM41 | 125.0° | 95.5° |
| C5 | C4 | CM4 | HM42 | 0.3° | 144.5° |
| C5 | C4 | CM4 | HM43 | 125.6° | 24.5° |
| CM7 | CM6 | HM61 | HM62 | 118.7° | 119.9° |
| CM6 | CM7 | OM7 | HM71 | 125.2° | 120.0° |
| CM6 | CM7 | OM7 | HM72 | 125.3° | 120.0° |
| CM6 | CM7 | HM71 | HM72 | 118.1° | 120.0° |
| CM6 | CM7 | OM7 | PA | 132.0° | 180.0° |
| HM61 | CM6 | CM7 | OM7 | 116.9° | 60.0° |
| HM61 | CM6 | CM7 | HM71 | 117.8° | 179.9° |
| HM61 | CM6 | CM7 | HM72 | 8.3° | 60.1° |
| HM62 | CM6 | CM7 | OM7 | 7.5° | 60.0° |
| HM62 | CM6 | CM7 | HM71 | 132.8° | 60.0° |
| HM62 | CM6 | CM7 | HM72 | 117.8° | 180.0° |
| OM7 | CM7 | HM71 | HM72 | 118.2° | 120.0° |
| CM7 | OM7 | PA | O1A | 165.1° | 65.0° |
| CM7 | OM7 | PA | O2A | 76.5° | 55.0° |
| CM7 | OM7 | PA | O3A | 47.3° | 175.0° |
| HM71 | CM7 | OM7 | PA | 102.7° | 60.0° |
| HM72 | CM7 | OM7 | PA | 6.8° | 60.0° |
| OM7 | PA | O1A | O2A | 118.9° | 120.0° |
| OM7 | PA | O1A | O3A | 117.2° | 120.0° |
| OM7 | PA | O2A | O3A | 121.0° | 120.0° |
| OM7 | PA | O2A | H2A | 180.0° | 18.9° |
| OM7 | PA | O3A | PB | 146.3° | 165.0° |
| O1A | PA | O2A | O3A | 121.4° | 120.0° |
| O1A | PA | O2A | H2A | 62.4° | 101.1° |
| O1A | PA | O3A | PB | 96.8° | 75.0° |
| O2A | PA | O3A | PB | 24.5° | 45.0° |
| O3A | PA | O2A | H2A | 59.0° | 139.0° |
| PA | O3A | PB | O1B | 144.7° | 80.0° |
| PA | O3A | PB | O2B | 25.7° | 160.0° |
| PA | O3A | PB | O3B | 96.6° | 40.0° |
| O3A | PB | O1B | O2B | 121.1° | 120.0° |
| O3A | PB | O1B | O3B | 119.8° | 120.0° |
| O3A | PB | O2B | O3B | 122.7° | 120.0° |
| O3A | PB | O2B | H2B | 180.0° | 180.0° |
| O3A | PB | O3B | H3B | 180.0° | 11.6° |
| O1B | PB | O2B | O3B | 118.5° | 120.0° |
| O1B | PB | O2B | H2B | 61.2° | 60.0° |
| O1B | PB | O3B | H3B | 61.8° | 108.4° |
| O2B | PB | O3B | H3B | 56.5° | 131.6° |
| O3B | PB | O2B | H2B | 57.3° | 60.0° |
| C4 | CM4 | HM41 | HM42 | 132.1° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 113.9° | 120.1° |
| C4 | CM4 | HM42 | HM43 | 125.3° | 120.1° |
| HM41 | CM4 | HM42 | HM43 | 109.4° | 120.0° |
| C4A | N4A | H4A1 | H4A2 | 132.2° | 179.9° |
| N3A | C4A | N4A | H4A1 | 125.2° | 179.7° |
| N3A | C4A | N4A | H4A2 | 0.0° | 0.2° |
