PY8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.90Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.35Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | C4 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N5 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | N21 | sing | 1.41Å | 1.33Å | |
| N5 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.34Å | |
| N7 | C8 | sing | 1.46Å | 1.48Å | |
| N7 | H7 | sing | 1.01Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8C1 | sing | 1.10Å | 1.11Å | |
| C8 | H8C2 | sing | 1.10Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9C1 | sing | 1.10Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C10 | N13 | sing | 1.48Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| N13 | S14 | sing | 1.70Å | 1.67Å | |
| N13 | H13 | sing | 1.03Å | 1.02Å | |
| S14 | O14 | doub | 1.45Å | 1.51Å | |
| S14 | O15 | doub | 1.45Å | 1.50Å | |
| S14 | C15 | sing | 1.77Å | 1.73Å | |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | N21 | sing | 1.41Å | 1.34Å | |
| N21 | H21 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 120.3° | 119.8° |
| BR1 | C1 | C6 | 121.5° | 123.6° |
| C2 | C1 | C6 | 118.2° | 116.6° |
| C1 | C2 | N3 | 120.4° | 124.3° |
| C1 | C2 | H2 | 122.3° | 120.6° |
| C1 | C6 | N5 | 118.5° | 119.7° |
| C1 | C6 | N7 | 121.4° | 120.2° |
| N3 | C2 | H2 | 117.4° | 115.2° |
| C2 | N3 | C4 | 121.2° | 116.4° |
| N3 | C4 | N5 | 119.8° | 122.2° |
| N3 | C4 | N21 | 118.4° | 118.6° |
| N5 | C4 | N21 | 121.8° | 119.0° |
| C4 | N5 | C6 | 121.9° | 120.8° |
| C4 | N21 | C19 | 128.1° | 128.4° |
| C4 | N21 | H21 | 105.7° | 114.5° |
| N5 | C6 | N7 | 120.1° | 120.1° |
| C6 | N7 | C8 | 122.8° | 120.7° |
| C6 | N7 | H7 | 107.5° | 118.4° |
| C8 | N7 | H7 | 107.5° | 118.9° |
| N7 | C8 | C9 | 111.3° | 112.5° |
| N7 | C8 | H8C1 | 111.6° | 108.2° |
| N7 | C8 | H8C2 | 111.5° | 108.9° |
| C9 | C8 | H8C1 | 111.5° | 108.8° |
| C9 | C8 | H8C2 | 111.5° | 111.7° |
| C8 | C9 | C10 | 109.9° | 114.1° |
| C8 | C9 | H9C1 | 112.1° | 108.8° |
| C8 | C9 | H9C2 | 112.0° | 111.2° |
| H8C1 | C8 | H8C2 | 98.8° | 106.3° |
| C10 | C9 | H9C1 | 112.0° | 108.7° |
| C10 | C9 | H9C2 | 112.1° | 108.2° |
| C9 | C10 | N13 | 109.6° | 111.5° |
| C9 | C10 | H101 | 112.2° | 110.2° |
| C9 | C10 | H102 | 112.2° | 109.2° |
| H9C1 | C9 | H9C2 | 98.4° | 105.5° |
| N13 | C10 | H101 | 112.2° | 108.0° |
| N13 | C10 | H102 | 112.2° | 110.6° |
| C10 | N13 | S14 | 116.0° | 123.1° |
| C10 | N13 | H13 | 109.8° | 116.9° |
| H101 | C10 | H102 | 98.2° | 107.4° |
| S14 | N13 | H13 | 109.8° | 119.4° |
| N13 | S14 | O14 | 107.6° | 108.9° |
| N13 | S14 | O15 | 111.7° | 108.8° |
| N13 | S14 | C15 | 111.0° | 104.0° |
| O14 | S14 | O15 | 110.1° | 120.9° |
| O14 | S14 | C15 | 109.2° | 107.6° |
| O15 | S14 | C15 | 107.2° | 105.4° |
| S14 | C15 | C20 | 119.8° | 119.6° |
| S14 | C15 | C16 | 119.2° | 119.5° |
| C20 | C15 | C16 | 121.0° | 120.8° |
| C15 | C20 | C19 | 119.8° | 120.7° |
| C15 | C20 | H20 | 120.1° | 119.2° |
| C15 | C16 | C17 | 120.0° | 119.0° |
| C15 | C16 | H16 | 120.2° | 121.7° |
| C19 | C20 | H20 | 120.1° | 120.1° |
| C20 | C19 | C18 | 118.6° | 118.0° |
| C20 | C19 | N21 | 122.6° | 122.8° |
| C17 | C16 | H16 | 119.9° | 119.3° |
| C16 | C17 | C18 | 118.9° | 120.4° |
| C16 | C17 | H17 | 120.3° | 119.9° |
| C18 | C17 | H17 | 120.8° | 119.7° |
| C17 | C18 | C19 | 121.8° | 121.0° |
| C17 | C18 | H18 | 118.8° | 118.8° |
| C19 | C18 | H18 | 119.5° | 120.2° |
| C18 | C19 | N21 | 118.8° | 118.9° |
| C19 | N21 | H21 | 105.7° | 116.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C6 | 179.8° | 179.8° |
| BR1 | C1 | C2 | N3 | 179.8° | 179.3° |
| BR1 | C1 | C2 | H2 | 0.2° | 0.2° |
| BR1 | C1 | C6 | N5 | 179.6° | 178.8° |
| BR1 | C1 | C6 | N7 | 0.9° | 1.1° |
| C1 | C2 | N3 | H2 | 180.0° | 179.5° |
| C1 | C2 | N3 | C4 | 0.2° | 0.7° |
| C2 | C1 | C6 | N5 | 0.6° | 1.0° |
| C2 | C1 | C6 | N7 | 179.3° | 178.6° |
| C6 | C1 | C2 | N3 | 0.0° | 1.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.6° |
| C1 | C6 | N5 | C4 | 1.0° | 3.2° |
| C1 | C6 | N5 | N7 | 178.8° | 177.6° |
| C1 | C6 | N7 | C8 | 126.4° | 167.1° |
| C1 | C6 | N7 | H7 | 108.3° | 29.1° |
| C2 | N3 | C4 | N5 | 0.2° | 1.6° |
| C2 | N3 | C4 | N21 | 179.9° | 173.8° |
| H2 | C2 | N3 | C4 | 179.8° | 179.9° |
| N3 | C4 | N5 | N21 | 179.8° | 175.4° |
| N3 | C4 | N5 | C6 | 0.8° | 3.6° |
| N3 | C4 | N21 | C19 | 177.5° | 173.0° |
| N3 | C4 | N21 | H21 | 52.2° | 4.7° |
| C4 | N5 | C6 | N7 | 179.8° | 179.2° |
| N5 | C4 | N21 | C19 | 2.7° | 2.5° |
| N5 | C4 | N21 | H21 | 128.0° | 170.9° |
| N21 | C4 | N5 | C6 | 179.3° | 171.8° |
| C4 | N21 | C19 | C20 | 33.7° | 31.2° |
| C4 | N21 | C19 | C18 | 148.1° | 142.4° |
| C4 | N21 | C19 | H21 | 125.3° | 168.2° |
| N5 | C6 | N7 | C8 | 54.8° | 10.5° |
| N5 | C6 | N7 | H7 | 70.4° | 153.3° |
| C6 | N7 | C8 | H7 | 125.2° | 163.7° |
| C6 | N7 | C8 | C9 | 85.9° | 73.1° |
| C6 | N7 | C8 | H8C1 | 148.9° | 166.5° |
| C6 | N7 | C8 | H8C2 | 39.4° | 51.3° |
| N7 | C8 | C9 | H8C1 | 125.3° | 120.0° |
| N7 | C8 | C9 | H8C2 | 125.3° | 122.9° |
| N7 | C8 | H8C1 | H8C2 | 117.5° | 116.9° |
| N7 | C8 | C9 | C10 | 122.1° | 173.7° |
| N7 | C8 | C9 | H9C1 | 3.1° | 64.7° |
| N7 | C8 | C9 | H9C2 | 112.6° | 51.0° |
| H7 | N7 | C8 | C9 | 39.4° | 90.6° |
| H7 | N7 | C8 | H8C1 | 85.9° | 29.7° |
| H7 | N7 | C8 | H8C2 | 164.6° | 144.9° |
| C9 | C8 | H8C1 | H8C2 | 117.4° | 120.5° |
| C8 | C9 | C10 | H9C1 | 125.3° | 121.6° |
| C8 | C9 | C10 | H9C2 | 125.3° | 124.4° |
| C8 | C9 | H9C1 | H9C2 | 118.0° | 119.4° |
| C8 | C9 | C10 | N13 | 176.4° | 56.0° |
| C8 | C9 | C10 | H101 | 51.2° | 63.8° |
| C8 | C9 | C10 | H102 | 58.3° | 178.5° |
| H8C1 | C8 | C9 | C10 | 112.6° | 66.3° |
| H8C1 | C8 | C9 | H9C1 | 122.1° | 55.2° |
| H8C1 | C8 | C9 | H9C2 | 12.6° | 170.9° |
| H8C2 | C8 | C9 | C10 | 3.2° | 50.8° |
| H8C2 | C8 | C9 | H9C1 | 128.4° | 172.3° |
| H8C2 | C8 | C9 | H9C2 | 122.1° | 71.9° |
| C10 | C9 | H9C1 | H9C2 | 118.0° | 115.9° |
| C9 | C10 | N13 | H101 | 125.3° | 121.1° |
| C9 | C10 | N13 | H102 | 125.3° | 121.7° |
| C9 | C10 | H101 | H102 | 118.1° | 118.8° |
| C9 | C10 | N13 | S14 | 140.3° | 118.1° |
| C9 | C10 | N13 | H13 | 15.0° | 71.1° |
| H9C1 | C9 | C10 | N13 | 58.3° | 177.6° |
| H9C1 | C9 | C10 | H101 | 176.4° | 57.7° |
| H9C1 | C9 | C10 | H102 | 67.0° | 59.9° |
| H9C2 | C9 | C10 | N13 | 51.2° | 68.3° |
| H9C2 | C9 | C10 | H101 | 74.1° | 171.8° |
| H9C2 | C9 | C10 | H102 | 176.5° | 54.1° |
| N13 | C10 | H101 | H102 | 118.1° | 119.2° |
| C10 | N13 | S14 | H13 | 125.3° | 170.6° |
| C10 | N13 | S14 | O14 | 179.8° | 36.1° |
| C10 | N13 | S14 | O15 | 58.8° | 169.6° |
| C10 | N13 | S14 | C15 | 60.9° | 78.5° |
| H101 | C10 | N13 | S14 | 94.5° | 120.8° |
| H101 | C10 | N13 | H13 | 140.3° | 50.1° |
| H102 | C10 | N13 | S14 | 15.0° | 3.6° |
| H102 | C10 | N13 | H13 | 110.3° | 167.2° |
| N13 | S14 | O14 | O15 | 121.9° | 127.0° |
| N13 | S14 | O14 | C15 | 120.6° | 112.1° |
| N13 | S14 | O15 | C15 | 121.8° | 110.9° |
| N13 | S14 | C15 | C20 | 46.1° | 36.8° |
| N13 | S14 | C15 | C16 | 134.6° | 143.8° |
| H13 | N13 | S14 | O14 | 55.0° | 134.5° |
| H13 | N13 | S14 | O15 | 176.0° | 0.9° |
| H13 | N13 | S14 | C15 | 64.4° | 110.9° |
| O14 | S14 | O15 | C15 | 118.7° | 122.0° |
| O14 | S14 | C15 | C20 | 164.5° | 152.3° |
| O14 | S14 | C15 | C16 | 16.1° | 28.4° |
| O15 | S14 | C15 | C20 | 76.2° | 77.5° |
| O15 | S14 | C15 | C16 | 103.2° | 101.8° |
| S14 | C15 | C20 | C16 | 179.3° | 179.3° |
| S14 | C15 | C20 | C19 | 179.6° | 178.2° |
| S14 | C15 | C20 | H20 | 0.4° | 2.0° |
| S14 | C15 | C16 | C17 | 179.9° | 179.4° |
| S14 | C15 | C16 | H16 | 0.1° | 0.2° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C15 | C16 | C17 | 0.6° | 0.1° |
| C20 | C15 | C16 | H16 | 179.4° | 179.1° |
| C15 | C20 | C19 | C18 | 1.4° | 3.2° |
| C15 | C20 | C19 | N21 | 179.6° | 170.4° |
| C16 | C15 | C20 | C19 | 1.1° | 2.4° |
| C16 | C15 | C20 | H20 | 178.9° | 177.3° |
| C15 | C16 | C17 | H16 | 180.0° | 179.2° |
| C15 | C16 | C17 | C18 | 0.5° | 1.4° |
| C15 | C16 | C17 | H17 | 179.5° | 179.8° |
| C20 | C19 | C18 | C17 | 1.4° | 1.7° |
| C20 | C19 | C18 | N21 | 178.3° | 173.9° |
| C20 | C19 | C18 | H18 | 178.6° | 179.6° |
| C20 | C19 | N21 | H21 | 91.6° | 160.7° |
| H20 | C20 | C19 | C18 | 178.6° | 176.6° |
| H20 | C20 | C19 | N21 | 0.3° | 9.8° |
| C16 | C17 | C18 | H17 | 180.0° | 178.8° |
| C16 | C17 | C18 | C19 | 0.9° | 0.6° |
| C16 | C17 | C18 | H18 | 179.1° | 177.4° |
| H16 | C16 | C17 | C18 | 179.5° | 179.4° |
| H16 | C16 | C17 | H17 | 0.5° | 0.6° |
| C17 | C18 | C19 | H18 | 180.0° | 177.9° |
| C17 | C18 | C19 | N21 | 179.7° | 172.2° |
| H17 | C17 | C18 | C19 | 179.1° | 179.4° |
| H17 | C17 | C18 | H18 | 0.9° | 1.4° |
| C18 | C19 | N21 | H21 | 86.6° | 25.7° |
| H18 | C18 | C19 | N21 | 0.3° | 5.7° |
