PXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C12 | doub | 1.33Å | 1.40Å | Aromatic |
| C8 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.71Å | Aromatic |
| C4 | C1 | doub | 1.33Å | 1.41Å | Aromatic |
| S13 | C1 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | O14 | sing | 1.43Å | 1.43Å | |
| C14 | C6 | sing | 1.53Å | 1.52Å | |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N4 | sing | 1.49Å | 1.49Å | |
| C5 | S1 | sing | 1.84Å | 1.77Å | |
| N4 | C3 | sing | 1.47Å | 1.48Å | |
| S1 | C2 | sing | 1.84Å | 1.76Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | C11 | sing | 1.51Å | 1.51Å | |
| C2 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | O12 | doub | 1.21Å | 1.25Å | |
| C11 | O13 | sing | 1.34Å | 1.25Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N4 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O13 | H5 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O14 | H19 | sing | 0.97Å | 0.95Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C8 | C4 | 113.9° | 114.9° |
| C8 | C12 | S13 | 109.9° | 109.6° |
| C12 | C8 | H21 | 123.1° | 122.6° |
| C8 | C12 | H22 | 125.1° | 125.2° |
| C8 | C4 | C1 | 112.5° | 114.9° |
| C8 | C4 | H20 | 123.7° | 122.6° |
| C4 | C8 | H21 | 123.0° | 122.5° |
| C12 | S13 | C1 | 94.0° | 91.0° |
| S13 | C12 | H22 | 125.0° | 125.2° |
| C4 | C1 | S13 | 109.6° | 109.6° |
| C4 | C1 | C17 | 133.1° | 125.2° |
| C1 | C4 | H20 | 123.7° | 122.5° |
| S13 | C1 | C17 | 117.3° | 125.2° |
| C1 | C17 | C15 | 114.0° | 109.4° |
| C1 | C17 | H16 | 108.3° | 109.5° |
| C1 | C17 | H17 | 108.3° | 109.5° |
| C17 | C15 | C14 | 109.4° | 109.4° |
| C17 | C15 | H14 | 109.5° | 109.4° |
| C17 | C15 | H15 | 109.5° | 109.5° |
| C15 | C17 | H16 | 108.3° | 109.5° |
| C15 | C17 | H17 | 108.3° | 109.4° |
| C15 | C14 | O14 | 109.8° | 109.5° |
| C15 | C14 | C6 | 112.8° | 109.4° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C15 | C14 | H18 | 109.0° | 109.5° |
| O14 | C14 | C6 | 105.9° | 109.5° |
| O14 | C14 | H18 | 110.2° | 109.5° |
| C14 | O14 | H19 | 109.5° | 114.0° |
| C14 | C6 | C7 | 110.0° | 109.5° |
| C14 | C6 | C5 | 110.0° | 109.5° |
| C14 | C6 | H13 | 110.2° | 109.4° |
| C6 | C14 | H18 | 109.1° | 109.4° |
| O8 | C7 | C6 | 122.1° | 120.0° |
| O8 | C7 | H1 | 119.0° | 120.0° |
| C7 | C6 | C5 | 105.5° | 109.5° |
| C6 | C7 | H1 | 118.9° | 120.0° |
| C7 | C6 | H13 | 110.6° | 109.5° |
| C6 | C5 | N4 | 105.1° | 111.1° |
| C6 | C5 | S1 | 112.7° | 111.1° |
| C6 | C5 | H12 | 111.6° | 111.0° |
| C5 | C6 | H13 | 110.3° | 109.5° |
| N4 | C5 | S1 | 107.1° | 100.9° |
| C5 | N4 | C3 | 107.5° | 110.9° |
| C5 | N4 | H2 | 110.0° | 111.0° |
| N4 | C5 | H12 | 111.9° | 111.1° |
| C5 | S1 | C2 | 96.2° | 94.9° |
| S1 | C5 | H12 | 108.4° | 111.1° |
| N4 | C3 | C2 | 107.5° | 112.9° |
| N4 | C3 | C11 | 109.0° | 108.8° |
| C3 | N4 | H2 | 110.0° | 111.0° |
| N4 | C3 | H4 | 109.2° | 108.8° |
| S1 | C2 | C3 | 103.7° | 103.5° |
| S1 | C2 | C9 | 110.7° | 110.6° |
| S1 | C2 | C10 | 109.1° | 110.8° |
| C2 | C3 | C11 | 113.7° | 108.8° |
| C3 | C2 | C9 | 112.3° | 110.6° |
| C3 | C2 | C10 | 109.1° | 110.6° |
| C2 | C3 | H4 | 108.5° | 108.8° |
| C3 | C11 | O12 | 118.5° | 120.0° |
| C3 | C11 | O13 | 118.1° | 120.0° |
| C11 | C3 | H4 | 108.8° | 108.6° |
| C9 | C2 | C10 | 111.5° | 110.5° |
| C2 | C9 | H9 | 109.5° | 109.5° |
| C2 | C9 | H10 | 109.5° | 109.5° |
| C2 | C9 | H11 | 109.5° | 109.5° |
| C2 | C10 | H6 | 109.5° | 109.5° |
| C2 | C10 | H7 | 109.5° | 109.5° |
| C2 | C10 | H8 | 109.5° | 109.5° |
| O12 | C11 | O13 | 123.4° | 120.0° |
| C11 | O13 | H5 | 109.5° | 117.0° |
| H6 | C10 | H7 | 109.4° | 109.4° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.4° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C8 | C4 | H21 | 180.0° | 179.7° |
| C8 | C12 | S13 | H22 | 180.0° | 179.8° |
| C12 | C8 | C4 | C1 | 0.9° | 0.0° |
| C8 | C12 | S13 | C1 | 2.8° | 0.3° |
| C12 | C8 | C4 | H20 | 179.2° | 180.0° |
| C4 | C8 | C12 | S13 | 2.6° | 0.3° |
| C8 | C4 | C1 | H20 | 180.0° | 180.0° |
| C8 | C4 | C1 | S13 | 1.2° | 0.3° |
| C8 | C4 | C1 | C17 | 180.0° | 179.9° |
| C4 | C8 | C12 | H22 | 177.4° | 179.9° |
| C12 | S13 | C1 | C4 | 2.3° | 0.3° |
| C12 | S13 | C1 | C17 | 178.7° | 180.0° |
| S13 | C12 | C8 | H21 | 177.4° | 180.0° |
| C4 | C1 | S13 | C17 | 179.0° | 179.7° |
| C4 | C1 | C17 | C15 | 172.5° | 90.1° |
| C4 | C1 | C17 | H16 | 66.8° | 29.9° |
| C4 | C1 | C17 | H17 | 51.8° | 150.0° |
| C1 | C4 | C8 | H21 | 179.1° | 179.7° |
| S13 | C1 | C17 | C15 | 6.2° | 90.3° |
| S13 | C1 | C17 | H16 | 114.5° | 149.7° |
| S13 | C1 | C17 | H17 | 126.9° | 29.6° |
| S13 | C1 | C4 | H20 | 178.7° | 179.7° |
| C1 | S13 | C12 | H22 | 177.2° | 179.9° |
| C1 | C17 | C15 | H16 | 120.7° | 120.0° |
| C1 | C17 | C15 | H17 | 120.7° | 120.0° |
| C1 | C17 | C15 | C14 | 167.3° | 180.0° |
| C1 | C17 | C15 | H14 | 47.3° | 60.0° |
| C1 | C17 | C15 | H15 | 72.7° | 60.0° |
| C1 | C17 | H16 | H17 | 117.9° | 120.1° |
| C17 | C1 | C4 | H20 | 0.0° | 0.1° |
| C17 | C15 | C14 | H14 | 120.0° | 120.0° |
| C17 | C15 | C14 | H15 | 120.0° | 120.0° |
| C17 | C15 | C14 | O14 | 55.4° | 65.0° |
| C17 | C15 | C14 | C6 | 173.3° | 175.0° |
| C17 | C15 | H14 | H15 | 120.0° | 120.0° |
| C15 | C17 | H16 | H17 | 117.9° | 119.9° |
| C17 | C15 | C14 | H18 | 65.4° | 55.1° |
| C15 | C14 | O14 | C6 | 122.1° | 120.0° |
| C15 | C14 | O14 | H18 | 120.1° | 120.1° |
| C15 | C14 | C6 | H18 | 121.2° | 120.0° |
| C15 | C14 | C6 | C7 | 66.0° | 60.0° |
| C15 | C14 | C6 | C5 | 178.1° | 180.0° |
| C15 | C14 | C6 | H13 | 56.2° | 60.0° |
| C14 | C15 | H14 | H15 | 120.0° | 120.1° |
| C14 | C15 | C17 | H16 | 72.1° | 60.0° |
| C14 | C15 | C17 | H17 | 46.6° | 60.0° |
| C15 | C14 | O14 | H19 | 180.0° | 60.0° |
| O14 | C14 | C6 | H18 | 118.6° | 120.0° |
| O14 | C14 | C6 | C7 | 173.8° | 180.0° |
| O14 | C14 | C6 | C5 | 57.9° | 60.0° |
| O14 | C14 | C6 | H13 | 63.9° | 60.0° |
| O14 | C14 | C15 | H14 | 64.6° | 55.0° |
| O14 | C14 | C15 | H15 | 175.4° | 175.0° |
| C14 | C6 | C7 | O8 | 121.9° | 120.0° |
| C14 | C6 | C7 | C5 | 118.7° | 120.0° |
| C14 | C6 | C7 | H13 | 122.0° | 120.0° |
| C14 | C6 | C5 | H13 | 121.8° | 120.0° |
| C14 | C6 | C5 | N4 | 147.5° | 175.0° |
| C14 | C6 | C5 | S1 | 96.2° | 73.5° |
| C14 | C6 | C7 | H1 | 58.1° | 60.3° |
| C14 | C6 | C5 | H12 | 26.0° | 50.8° |
| C6 | C14 | C15 | H14 | 53.3° | 65.0° |
| C6 | C14 | C15 | H15 | 66.7° | 55.0° |
| C6 | C14 | O14 | H19 | 57.9° | 60.0° |
| O8 | C7 | C6 | H1 | 180.0° | 179.7° |
| O8 | C7 | C6 | C5 | 119.5° | 120.0° |
| O8 | C7 | C6 | H13 | 0.1° | 0.0° |
| C7 | C6 | C5 | H13 | 119.5° | 120.0° |
| C7 | C6 | C5 | N4 | 28.8° | 55.0° |
| C7 | C6 | C5 | S1 | 145.1° | 166.5° |
| C7 | C6 | C5 | H12 | 92.7° | 69.2° |
| C7 | C6 | C14 | H18 | 55.2° | 60.0° |
| C6 | C5 | N4 | S1 | 120.1° | 117.9° |
| C6 | C5 | N4 | H12 | 121.3° | 124.2° |
| C6 | C5 | S1 | H12 | 124.0° | 124.2° |
| C6 | C5 | N4 | C3 | 89.8° | 160.4° |
| C6 | C5 | S1 | C2 | 108.9° | 152.6° |
| C5 | C6 | C7 | H1 | 60.5° | 59.7° |
| C6 | C5 | N4 | H2 | 29.9° | 36.5° |
| C5 | C6 | C14 | H18 | 60.7° | 60.0° |
| N4 | C5 | S1 | H12 | 120.9° | 117.9° |
| C5 | N4 | C3 | H2 | 119.7° | 123.9° |
| N4 | C5 | S1 | C2 | 6.1° | 34.6° |
| C5 | N4 | C3 | C2 | 45.4° | 31.8° |
| C5 | N4 | C3 | C11 | 169.1° | 89.1° |
| C5 | N4 | C3 | H4 | 72.2° | 152.8° |
| N4 | C5 | C6 | H13 | 90.8° | 65.0° |
| S1 | C5 | N4 | C3 | 30.3° | 42.4° |
| C5 | S1 | C2 | C3 | 18.4° | 18.3° |
| C5 | S1 | C2 | C9 | 139.1° | 136.9° |
| C5 | S1 | C2 | C10 | 97.8° | 100.2° |
| S1 | C5 | N4 | H2 | 149.9° | 81.4° |
| S1 | C5 | C6 | H13 | 25.6° | 46.5° |
| N4 | C3 | C2 | S1 | 38.9° | 3.9° |
| N4 | C3 | C2 | C11 | 120.8° | 120.9° |
| N4 | C3 | C2 | H4 | 118.0° | 120.9° |
| N4 | C3 | C11 | H4 | 119.0° | 118.3° |
| N4 | C3 | C2 | C9 | 158.5° | 114.6° |
| N4 | C3 | C2 | C10 | 77.2° | 122.5° |
| N4 | C3 | C11 | O12 | 29.0° | 18.6° |
| N4 | C3 | C11 | O13 | 150.1° | 161.5° |
| C3 | N4 | C5 | H12 | 148.9° | 75.5° |
| S1 | C2 | C3 | C9 | 119.6° | 118.5° |
| S1 | C2 | C3 | C10 | 116.2° | 118.7° |
| S1 | C2 | C3 | C11 | 159.7° | 117.0° |
| S1 | C2 | C9 | C10 | 121.7° | 123.1° |
| S1 | C2 | C3 | H4 | 79.0° | 124.8° |
| S1 | C2 | C10 | H6 | 180.0° | 54.1° |
| S1 | C2 | C10 | H7 | 60.0° | 65.8° |
| S1 | C2 | C10 | H8 | 60.0° | 174.1° |
| S1 | C2 | C9 | H9 | 180.0° | 174.0° |
| S1 | C2 | C9 | H10 | 60.0° | 65.9° |
| S1 | C2 | C9 | H11 | 60.0° | 54.1° |
| C2 | S1 | C5 | H12 | 127.0° | 83.3° |
| C2 | C3 | C11 | H4 | 121.0° | 118.3° |
| C3 | C2 | C9 | C10 | 122.9° | 122.9° |
| C2 | C3 | C11 | O12 | 91.0° | 104.7° |
| C2 | C3 | C11 | O13 | 89.9° | 75.2° |
| C2 | C3 | N4 | H2 | 165.1° | 92.0° |
| C3 | C2 | C10 | H6 | 67.3° | 60.0° |
| C3 | C2 | C10 | H7 | 52.6° | 180.0° |
| C3 | C2 | C10 | H8 | 172.6° | 60.0° |
| C3 | C2 | C9 | H9 | 64.6° | 59.9° |
| C3 | C2 | C9 | H10 | 175.3° | 180.0° |
| C3 | C2 | C9 | H11 | 55.4° | 60.0° |
| C11 | C3 | C2 | C9 | 80.7° | 124.5° |
| C11 | C3 | C2 | C10 | 43.6° | 1.6° |
| C3 | C11 | O12 | O13 | 179.1° | 179.9° |
| C11 | C3 | N4 | H2 | 71.2° | 147.0° |
| C3 | C11 | O13 | H5 | 179.1° | 179.9° |
| C9 | C2 | C3 | H4 | 40.5° | 6.3° |
| C9 | C2 | C10 | H6 | 57.4° | 177.1° |
| C9 | C2 | C10 | H7 | 177.4° | 57.1° |
| C9 | C2 | C10 | H8 | 62.6° | 62.9° |
| C2 | C9 | H9 | H10 | 120.0° | 120.1° |
| C2 | C9 | H9 | H11 | 120.0° | 120.0° |
| C2 | C9 | H10 | H11 | 120.0° | 120.0° |
| C10 | C2 | C3 | H4 | 164.8° | 116.5° |
| C2 | C10 | H6 | H7 | 120.0° | 120.0° |
| C2 | C10 | H6 | H8 | 120.0° | 120.1° |
| C2 | C10 | H7 | H8 | 120.0° | 120.1° |
| C10 | C2 | C9 | H9 | 58.3° | 62.9° |
| C10 | C2 | C9 | H10 | 61.7° | 57.2° |
| C10 | C2 | C9 | H11 | 178.3° | 177.2° |
| O12 | C11 | C3 | H4 | 148.0° | 136.9° |
| O12 | C11 | O13 | H5 | 0.0° | 0.0° |
| O13 | C11 | C3 | H4 | 31.1° | 43.2° |
| H1 | C7 | C6 | H13 | 179.9° | 179.8° |
| H2 | N4 | C3 | H4 | 47.5° | 28.9° |
| H2 | N4 | C5 | H12 | 91.4° | 160.7° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | H11 | 120.0° | 119.9° |
| H12 | C5 | C6 | H13 | 147.8° | 170.8° |
| H13 | C6 | C14 | H18 | 177.5° | 180.0° |
| H14 | C15 | C17 | H16 | 167.9° | 60.0° |
| H14 | C15 | C17 | H17 | 73.4° | 180.0° |
| H14 | C15 | C14 | H18 | 174.6° | 175.0° |
| H15 | C15 | C17 | H16 | 47.9° | 180.0° |
| H15 | C15 | C17 | H17 | 166.6° | 60.0° |
| H15 | C15 | C14 | H18 | 54.6° | 64.9° |
| H18 | C14 | O14 | H19 | 59.9° | 180.0° |
| H20 | C4 | C8 | H21 | 0.9° | 0.3° |
| H21 | C8 | C12 | H22 | 2.6° | 0.2° |
