XPI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | N4 | sing | 1.40Å | 1.33Å | |
| N4 | C5 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | S9 | sing | 1.76Å | 1.76Å | |
| S9 | O10 | doub | 1.42Å | 1.43Å | |
| S9 | N11 | sing | 1.66Å | 1.58Å | |
| S9 | O12 | doub | 1.42Å | 1.45Å | |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C15 | doub | 1.34Å | 1.33Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.37Å | |
| O19 | C20 | sing | 1.43Å | 1.44Å | |
| C18 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.37Å | |
| O23 | C24 | sing | 1.43Å | 1.43Å | |
| C22 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | O26 | sing | 1.36Å | 1.36Å | |
| O26 | C27 | sing | 1.43Å | 1.43Å | |
| C25 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | O29 | sing | 1.45Å | 1.46Å | |
| O29 | C2 | sing | 1.35Å | 1.35Å | |
| C14 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | H11B | sing | 0.97Å | 1.00Å | |
| N11 | H11A | sing | 0.97Å | 1.00Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20C | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24C | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C27 | H27C | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 130.8° | 125.0° |
| O1 | C2 | O29 | 121.3° | 125.1° |
| C2 | C3 | N4 | 115.9° | 125.3° |
| C2 | C3 | C15 | 109.6° | 109.3° |
| C3 | C2 | O29 | 107.9° | 109.9° |
| C3 | N4 | C5 | 131.9° | 120.0° |
| N4 | C3 | C15 | 134.5° | 125.3° |
| C3 | N4 | H4 | 114.1° | 120.0° |
| N4 | C5 | C6 | 129.4° | 120.1° |
| N4 | C5 | C14 | 111.0° | 120.0° |
| C5 | N4 | H4 | 114.1° | 120.0° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | C14 | 119.6° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.2° | 120.1° |
| C6 | C7 | H7 | 120.4° | 119.9° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C7 | C8 | S9 | 121.2° | 119.9° |
| C7 | C8 | C13 | 120.5° | 120.2° |
| C8 | C7 | H7 | 120.4° | 120.0° |
| C8 | S9 | O10 | 107.8° | 106.4° |
| C8 | S9 | N11 | 108.0° | 107.2° |
| C8 | S9 | O12 | 107.0° | 106.4° |
| S9 | C8 | C13 | 118.2° | 119.9° |
| O10 | S9 | N11 | 108.1° | 106.4° |
| O10 | S9 | O12 | 115.3° | 123.1° |
| N11 | S9 | O12 | 110.3° | 106.4° |
| S9 | N11 | H11B | 109.5° | 120.0° |
| S9 | N11 | H11A | 109.5° | 120.0° |
| C8 | C13 | C14 | 119.7° | 120.1° |
| C8 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | C5 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C3 | C15 | C16 | 108.8° | 106.9° |
| C3 | C15 | H15 | 125.6° | 126.6° |
| C15 | C16 | C17 | 115.1° | 110.1° |
| C15 | C16 | O29 | 103.6° | 106.2° |
| C16 | C15 | H15 | 125.6° | 126.6° |
| C15 | C16 | H16 | 110.2° | 110.1° |
| C16 | C17 | C18 | 122.3° | 120.0° |
| C17 | C16 | O29 | 106.9° | 110.1° |
| C16 | C17 | C28 | 118.9° | 120.0° |
| C17 | C16 | H16 | 110.0° | 110.1° |
| C17 | C18 | O19 | 115.4° | 120.0° |
| C17 | C18 | C21 | 120.8° | 120.1° |
| C18 | C17 | C28 | 118.7° | 120.1° |
| C18 | O19 | C20 | 118.7° | 117.0° |
| O19 | C18 | C21 | 123.8° | 119.9° |
| O19 | C20 | H20A | 109.5° | 109.5° |
| O19 | C20 | H20C | 109.5° | 109.5° |
| O19 | C20 | H20B | 109.4° | 109.5° |
| C18 | C21 | C22 | 119.9° | 119.9° |
| C18 | C21 | H21 | 120.1° | 120.1° |
| C21 | C22 | O23 | 124.5° | 120.1° |
| C21 | C22 | C25 | 119.7° | 119.9° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C22 | O23 | C24 | 118.2° | 117.0° |
| O23 | C22 | C25 | 115.6° | 120.0° |
| O23 | C24 | H24C | 109.5° | 109.4° |
| O23 | C24 | H24A | 109.4° | 109.5° |
| O23 | C24 | H24B | 109.5° | 109.5° |
| C22 | C25 | O26 | 115.8° | 120.0° |
| C22 | C25 | C28 | 119.7° | 119.9° |
| C25 | O26 | C27 | 117.7° | 117.0° |
| O26 | C25 | C28 | 123.9° | 120.0° |
| O26 | C27 | H27C | 109.5° | 109.5° |
| O26 | C27 | H27B | 109.4° | 109.4° |
| O26 | C27 | H27A | 109.5° | 109.4° |
| C25 | C28 | C17 | 121.1° | 120.1° |
| C25 | C28 | H28 | 119.4° | 120.0° |
| C16 | O29 | C2 | 110.0° | 107.7° |
| O29 | C16 | H16 | 110.8° | 110.1° |
| C5 | C14 | H14 | 119.7° | 120.1° |
| C17 | C28 | H28 | 119.5° | 119.9° |
| H11B | N11 | H11A | 109.4° | 120.0° |
| H20A | C20 | H20C | 109.4° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.4° |
| H20C | C20 | H20B | 109.5° | 109.6° |
| H24C | C24 | H24A | 109.5° | 109.5° |
| H24C | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H27C | C27 | H27B | 109.4° | 109.5° |
| H27C | C27 | H27A | 109.5° | 109.4° |
| H27B | C27 | H27A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O29 | 179.9° | 179.9° |
| O1 | C2 | C3 | N4 | 0.5° | 0.1° |
| O1 | C2 | C3 | C15 | 179.8° | 179.8° |
| O1 | C2 | O29 | C16 | 179.8° | 179.6° |
| C2 | C3 | N4 | C15 | 179.1° | 179.6° |
| C2 | C3 | N4 | C5 | 159.1° | 58.9° |
| C2 | C3 | C15 | C16 | 0.1° | 0.0° |
| C3 | C2 | O29 | C16 | 0.3° | 0.5° |
| C2 | C3 | C15 | H15 | 179.9° | 179.7° |
| C2 | C3 | N4 | H4 | 20.9° | 121.0° |
| C3 | N4 | C5 | H4 | 180.0° | 179.9° |
| C3 | N4 | C5 | C6 | 2.7° | 172.2° |
| N4 | C3 | C15 | C16 | 179.3° | 179.7° |
| N4 | C3 | C2 | O29 | 179.6° | 180.0° |
| C3 | N4 | C5 | C14 | 176.9° | 7.8° |
| N4 | C3 | C15 | H15 | 0.7° | 0.1° |
| N4 | C5 | C6 | C14 | 179.5° | 180.0° |
| N4 | C5 | C6 | C7 | 179.0° | 180.0° |
| N4 | C5 | C14 | C13 | 179.3° | 179.8° |
| C5 | N4 | C3 | C15 | 21.8° | 121.5° |
| N4 | C5 | C14 | H14 | 0.7° | 0.1° |
| N4 | C5 | C6 | H6 | 1.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.5° |
| C6 | C5 | C14 | C13 | 0.3° | 0.3° |
| C6 | C5 | C14 | H14 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 179.5° | 179.5° |
| C6 | C5 | N4 | H4 | 177.3° | 7.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | S9 | 175.8° | 179.9° |
| C6 | C7 | C8 | C13 | 0.4° | 0.7° |
| C7 | C6 | C5 | C14 | 0.5° | 0.0° |
| C7 | C8 | S9 | C13 | 176.3° | 179.3° |
| C7 | C8 | S9 | O10 | 70.1° | 23.5° |
| C7 | C8 | S9 | N11 | 46.5° | 90.0° |
| C7 | C8 | S9 | O12 | 165.3° | 156.4° |
| C7 | C8 | C13 | C14 | 0.3° | 0.5° |
| C7 | C8 | C13 | H13 | 179.8° | 179.5° |
| C8 | C7 | C6 | H6 | 179.4° | 179.5° |
| C8 | S9 | O10 | N11 | 116.6° | 114.1° |
| C8 | S9 | O10 | O12 | 119.4° | 123.0° |
| C8 | S9 | N11 | O12 | 116.6° | 113.5° |
| S9 | C8 | C13 | C14 | 176.1° | 179.7° |
| S9 | C8 | C13 | H13 | 3.9° | 0.3° |
| S9 | C8 | C7 | H7 | 4.2° | 0.0° |
| C8 | S9 | N11 | H11B | 180.0° | 150.0° |
| C8 | S9 | N11 | H11A | 60.0° | 30.0° |
| O10 | S9 | N11 | O12 | 127.0° | 132.9° |
| O10 | S9 | C8 | C13 | 106.2° | 157.2° |
| O10 | S9 | N11 | H11B | 63.6° | 96.4° |
| O10 | S9 | N11 | H11A | 176.4° | 83.5° |
| N11 | S9 | C8 | C13 | 137.2° | 89.2° |
| S9 | N11 | H11B | H11A | 120.0° | 179.9° |
| O12 | S9 | C8 | C13 | 18.4° | 24.3° |
| O12 | S9 | N11 | H11B | 63.4° | 36.5° |
| O12 | S9 | N11 | H11A | 56.6° | 143.6° |
| C8 | C13 | C14 | H13 | 180.0° | 180.0° |
| C8 | C13 | C14 | C5 | 0.2° | 0.0° |
| C8 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C8 | C7 | H7 | 179.6° | 179.3° |
| C13 | C14 | C5 | H14 | 180.0° | 179.7° |
| C3 | C15 | C16 | H15 | 180.0° | 179.7° |
| C3 | C15 | C16 | C17 | 116.3° | 119.4° |
| C3 | C15 | C16 | O29 | 0.0° | 0.2° |
| C15 | C3 | C2 | O29 | 0.3° | 0.3° |
| C3 | C15 | C16 | H16 | 118.6° | 119.0° |
| C15 | C3 | N4 | H4 | 158.2° | 58.6° |
| C15 | C16 | C17 | O29 | 114.4° | 116.7° |
| C15 | C16 | C17 | H16 | 125.2° | 121.6° |
| C15 | C16 | C17 | C18 | 109.9° | 85.0° |
| C15 | C16 | O29 | H16 | 118.2° | 119.2° |
| C15 | C16 | O29 | C2 | 0.2° | 0.4° |
| C15 | C16 | C17 | C28 | 74.0° | 95.2° |
| C16 | C17 | C18 | C28 | 176.1° | 179.7° |
| C16 | C17 | C18 | O19 | 4.9° | 0.0° |
| C16 | C17 | C18 | C21 | 175.4° | 180.0° |
| C16 | C17 | C28 | C25 | 174.8° | 179.8° |
| C17 | C16 | O29 | H16 | 119.9° | 121.7° |
| C17 | C16 | O29 | C2 | 121.8° | 119.6° |
| C17 | C16 | C15 | H15 | 63.7° | 60.8° |
| C16 | C17 | C28 | H28 | 5.2° | 0.2° |
| C17 | C18 | O19 | C21 | 179.8° | 180.0° |
| C17 | C18 | O19 | C20 | 176.9° | 180.0° |
| C17 | C18 | C21 | C22 | 0.9° | 0.0° |
| C18 | C17 | C28 | C25 | 1.4° | 0.5° |
| C18 | C17 | C16 | O29 | 135.7° | 158.3° |
| C18 | C17 | C16 | H16 | 15.3° | 36.6° |
| C17 | C18 | C21 | H21 | 179.2° | 179.9° |
| C18 | C17 | C28 | H28 | 178.6° | 179.9° |
| O19 | C18 | C21 | C22 | 178.9° | 180.0° |
| O19 | C18 | C17 | C28 | 179.1° | 179.8° |
| C18 | O19 | C20 | H20A | 180.0° | 180.0° |
| C18 | O19 | C20 | H20C | 60.0° | 60.0° |
| C18 | O19 | C20 | H20B | 60.0° | 60.1° |
| O19 | C18 | C21 | H21 | 1.1° | 0.1° |
| C20 | O19 | C18 | C21 | 2.8° | 0.0° |
| O19 | C20 | H20A | H20C | 120.0° | 120.0° |
| O19 | C20 | H20A | H20B | 120.0° | 120.0° |
| O19 | C20 | H20C | H20B | 120.0° | 120.1° |
| C18 | C21 | C22 | H21 | 180.0° | 179.9° |
| C18 | C21 | C22 | O23 | 172.0° | 180.0° |
| C18 | C21 | C22 | C25 | 1.6° | 0.0° |
| C21 | C18 | C17 | C28 | 0.7° | 0.2° |
| C21 | C22 | O23 | C25 | 173.9° | 180.0° |
| C21 | C22 | O23 | C24 | 25.3° | 0.0° |
| C21 | C22 | C25 | O26 | 169.0° | 180.0° |
| C21 | C22 | C25 | C28 | 2.3° | 0.2° |
| O23 | C22 | C25 | O26 | 16.7° | 0.0° |
| O23 | C22 | C25 | C28 | 171.9° | 179.7° |
| O23 | C22 | C21 | H21 | 7.9° | 0.1° |
| C22 | O23 | C24 | H24C | 180.0° | 60.1° |
| C22 | O23 | C24 | H24A | 60.0° | 60.0° |
| C22 | O23 | C24 | H24B | 60.0° | 180.0° |
| C24 | O23 | C22 | C25 | 148.6° | 179.9° |
| O23 | C24 | H24C | H24A | 120.0° | 120.0° |
| O23 | C24 | H24C | H24B | 120.0° | 119.9° |
| O23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C22 | C25 | O26 | C28 | 171.0° | 179.7° |
| C22 | C25 | O26 | C27 | 159.9° | 180.0° |
| C22 | C25 | C28 | C17 | 2.2° | 0.5° |
| C25 | C22 | C21 | H21 | 178.4° | 179.9° |
| C22 | C25 | C28 | H28 | 177.8° | 180.0° |
| O26 | C25 | C28 | C17 | 168.4° | 179.8° |
| C25 | O26 | C27 | H27C | 180.0° | 179.9° |
| C25 | O26 | C27 | H27B | 60.0° | 60.0° |
| C25 | O26 | C27 | H27A | 60.0° | 60.0° |
| O26 | C25 | C28 | H28 | 11.6° | 0.2° |
| C27 | O26 | C25 | C28 | 11.1° | 0.3° |
| O26 | C27 | H27C | H27B | 120.0° | 120.0° |
| O26 | C27 | H27C | H27A | 120.0° | 119.9° |
| O26 | C27 | H27B | H27A | 120.0° | 120.0° |
| C25 | C28 | C17 | H28 | 180.0° | 179.6° |
| O29 | C16 | C17 | C28 | 40.4° | 21.5° |
| O29 | C16 | C15 | H15 | 180.0° | 180.0° |
| C2 | O29 | C16 | H16 | 118.4° | 118.7° |
| C5 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C5 | N4 | H4 | 3.1° | 172.2° |
| C14 | C5 | C6 | H6 | 179.5° | 180.0° |
| C28 | C17 | C16 | H16 | 160.8° | 143.2° |
| H15 | C15 | C16 | H16 | 61.4° | 60.8° |
| H14 | C14 | C13 | H13 | 0.2° | 0.3° |
| H7 | C7 | C6 | H6 | 0.6° | 0.5° |
| H20A | C20 | H20C | H20B | 120.0° | 120.0° |
| H24C | C24 | H24A | H24B | 120.0° | 120.0° |
| H27C | C27 | H27B | H27A | 120.0° | 120.0° |
