XIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.39Å | 1.38Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.34Å | 1.33Å | |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.49Å | |
| O | C10 | sing | 1.35Å | 1.30Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 120.8° | 119.9° |
| N | C | C14 | 120.9° | 119.9° |
| C | N | H | 109.5° | 120.0° |
| C | N | H1 | 109.5° | 120.0° |
| C | C1 | C2 | 120.6° | 120.0° |
| C1 | C | C14 | 118.3° | 120.2° |
| C | C1 | H2 | 119.7° | 119.9° |
| C1 | C2 | C3 | 121.4° | 119.9° |
| C2 | C1 | H2 | 119.7° | 120.0° |
| C1 | C2 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.1° |
| C2 | C3 | C13 | 117.8° | 119.8° |
| C3 | C2 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 127.1° | 120.0° |
| C4 | C3 | C13 | 120.2° | 120.1° |
| C3 | C4 | H4 | 116.4° | 120.0° |
| C4 | C5 | C6 | 132.7° | 120.0° |
| C5 | C4 | H4 | 116.5° | 120.0° |
| C4 | C5 | H5 | 113.6° | 120.0° |
| C5 | C6 | C7 | 116.5° | 120.0° |
| C5 | C6 | C12 | 125.6° | 120.0° |
| C6 | C5 | H5 | 113.6° | 120.0° |
| C6 | C7 | C8 | 121.3° | 120.0° |
| C7 | C6 | C12 | 117.7° | 120.0° |
| C6 | C7 | H6 | 119.4° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C8 | C7 | H6 | 119.4° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | C11 | 118.5° | 120.1° |
| C9 | C8 | H7 | 119.6° | 120.0° |
| C9 | C10 | O | 113.4° | 120.0° |
| C9 | C10 | O1 | 122.9° | 120.0° |
| C10 | C9 | C11 | 121.7° | 119.9° |
| O | C10 | O1 | 123.7° | 120.0° |
| C10 | O | H8 | 109.5° | 117.0° |
| C9 | C11 | C12 | 120.7° | 120.0° |
| C9 | C11 | H9 | 119.7° | 120.0° |
| C11 | C12 | C6 | 121.1° | 120.0° |
| C12 | C11 | H9 | 119.7° | 120.0° |
| C11 | C12 | H10 | 119.5° | 120.0° |
| C6 | C12 | H10 | 119.5° | 120.0° |
| C3 | C13 | C14 | 121.3° | 120.0° |
| C3 | C13 | H11 | 119.3° | 120.0° |
| C13 | C14 | C | 120.6° | 120.0° |
| C14 | C13 | H11 | 119.3° | 120.0° |
| C13 | C14 | H12 | 119.7° | 120.0° |
| C | C14 | H12 | 119.7° | 120.0° |
| H | N | H1 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C14 | 179.3° | 180.0° |
| N | C | C1 | C2 | 179.3° | 180.0° |
| N | C | C14 | C13 | 178.2° | 179.4° |
| N | C | C1 | H2 | 0.7° | 0.3° |
| N | C | C14 | H12 | 1.8° | 0.2° |
| C | N | H | H1 | 120.0° | 180.0° |
| C | C1 | C2 | H2 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 1.2° | 0.3° |
| C1 | C | C14 | C13 | 1.1° | 0.6° |
| C1 | C | C14 | H12 | 178.9° | 179.8° |
| C1 | C | N | H | 180.0° | 0.0° |
| C1 | C | N | H1 | 60.0° | 180.0° |
| C | C1 | C2 | H3 | 178.9° | 179.7° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 176.6° | 180.0° |
| C1 | C2 | C3 | C13 | 1.2° | 0.1° |
| C2 | C1 | C | C14 | 0.0° | 0.0° |
| C2 | C3 | C4 | C13 | 175.3° | 179.9° |
| C2 | C3 | C4 | C5 | 9.3° | 141.5° |
| C2 | C3 | C13 | C14 | 0.1° | 0.5° |
| C3 | C2 | C1 | H2 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 170.8° | 38.4° |
| C2 | C3 | C13 | H11 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 51.8° | 9.0° |
| C4 | C3 | C13 | C14 | 175.5° | 179.4° |
| C4 | C3 | C13 | H11 | 4.5° | 0.1° |
| C4 | C3 | C2 | H3 | 3.5° | 0.1° |
| C3 | C4 | C5 | H5 | 128.3° | 170.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 175.3° | 141.5° |
| C4 | C5 | C6 | C12 | 0.8° | 38.8° |
| C5 | C4 | C3 | C13 | 166.0° | 38.5° |
| C5 | C6 | C7 | C12 | 175.0° | 179.7° |
| C5 | C6 | C7 | C8 | 171.4° | 179.7° |
| C5 | C6 | C12 | C11 | 171.3° | 179.7° |
| C6 | C5 | C4 | H4 | 128.3° | 171.0° |
| C5 | C6 | C12 | H10 | 8.7° | 0.3° |
| C5 | C6 | C7 | H6 | 8.6° | 0.3° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | C6 | C12 | C11 | 3.2° | 0.0° |
| C7 | C6 | C12 | H10 | 176.8° | 180.0° |
| C7 | C6 | C5 | H5 | 4.7° | 38.4° |
| C6 | C7 | C8 | H7 | 178.9° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 176.8° | 180.0° |
| C7 | C8 | C9 | C11 | 1.7° | 0.0° |
| C8 | C7 | C6 | C12 | 3.5° | 0.0° |
| C8 | C9 | C10 | C11 | 178.5° | 180.0° |
| C8 | C9 | C10 | O | 2.9° | 0.0° |
| C8 | C9 | C10 | O1 | 176.5° | 179.9° |
| C8 | C9 | C11 | C12 | 2.1° | 0.0° |
| C8 | C9 | C11 | H9 | 177.9° | 180.0° |
| C9 | C8 | C7 | H6 | 178.9° | 180.0° |
| C9 | C10 | O | O1 | 179.5° | 180.0° |
| C10 | C9 | C11 | C12 | 176.4° | 180.0° |
| C9 | C10 | O | H8 | 179.4° | 180.0° |
| C10 | C9 | C11 | H9 | 3.6° | 0.0° |
| C10 | C9 | C8 | H7 | 3.2° | 0.0° |
| O | C10 | C9 | C11 | 175.5° | 180.0° |
| O1 | C10 | C9 | C11 | 5.0° | 0.0° |
| O1 | C10 | O | H8 | 0.0° | 0.0° |
| C9 | C11 | C12 | H9 | 180.0° | 180.0° |
| C9 | C11 | C12 | C6 | 0.4° | 0.0° |
| C9 | C11 | C12 | H10 | 179.6° | 180.0° |
| C11 | C9 | C8 | H7 | 178.3° | 180.0° |
| C11 | C12 | C6 | H10 | 180.0° | 180.0° |
| C6 | C12 | C11 | H9 | 179.6° | 180.0° |
| C12 | C6 | C5 | H5 | 179.2° | 141.3° |
| C12 | C6 | C7 | H6 | 176.4° | 180.0° |
| C3 | C13 | C14 | H11 | 180.0° | 179.5° |
| C3 | C13 | C14 | C | 1.1° | 0.8° |
| C13 | C3 | C4 | H4 | 14.0° | 141.5° |
| C3 | C13 | C14 | H12 | 178.9° | 180.0° |
| C13 | C3 | C2 | H3 | 178.9° | 180.0° |
| C13 | C14 | C | H12 | 180.0° | 179.2° |
| C14 | C | C1 | H2 | 180.0° | 179.7° |
| C | C14 | C13 | H11 | 178.9° | 179.7° |
| C14 | C | N | H | 0.7° | 180.0° |
| C14 | C | N | H1 | 120.7° | 0.0° |
| H2 | C1 | C2 | H3 | 1.1° | 0.0° |
| H4 | C4 | C5 | H5 | 51.7° | 9.1° |
| H11 | C13 | C14 | H12 | 1.1° | 0.5° |
| H9 | C11 | C12 | H10 | 0.4° | 0.0° |
| H6 | C7 | C8 | H7 | 1.2° | 0.0° |
