XIM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | Aromatic |
| C1 | N21 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.47Å | 1.43Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| N1 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | N21 | sing | 1.34Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 121.4° | 124.0° |
| C2 | C1 | N21 | 126.1° | 127.4° |
| C1 | C2 | C3 | 109.2° | 108.2° |
| C1 | C2 | O2 | 115.6° | 109.7° |
| C1 | C2 | H2 | 106.8° | 109.7° |
| N1 | C1 | N21 | 112.5° | 108.6° |
| C1 | N1 | C5 | 128.1° | 124.8° |
| C1 | N1 | C17 | 102.0° | 107.4° |
| C1 | N21 | C18 | 105.8° | 109.2° |
| C3 | C2 | O2 | 109.0° | 109.7° |
| C3 | C2 | H2 | 107.1° | 109.7° |
| C2 | C3 | C4 | 111.5° | 109.2° |
| C2 | C3 | O3 | 109.3° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| O2 | C2 | H2 | 108.8° | 109.8° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.6° | 109.5° |
| C4 | C3 | H3 | 108.3° | 109.5° |
| C3 | C4 | C5 | 111.7° | 109.5° |
| C3 | C4 | O4 | 109.4° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| O3 | C3 | H3 | 110.0° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 107.6° | 109.4° |
| C5 | C4 | H4 | 108.7° | 109.4° |
| C4 | C5 | N1 | 105.7° | 108.8° |
| C4 | C5 | H51 | 110.4° | 109.6° |
| C4 | C5 | H52 | 110.4° | 109.6° |
| O4 | C4 | H4 | 110.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| N1 | C5 | H51 | 110.4° | 109.6° |
| N1 | C5 | H52 | 110.4° | 109.6° |
| C5 | N1 | C17 | 129.9° | 127.7° |
| H51 | C5 | H52 | 109.5° | 109.7° |
| N1 | C17 | C18 | 110.5° | 106.6° |
| N1 | C17 | H17 | 124.8° | 126.6° |
| C18 | C17 | H17 | 124.7° | 126.7° |
| C17 | C18 | N21 | 109.2° | 108.1° |
| C17 | C18 | H18 | 125.4° | 125.9° |
| N21 | C18 | H18 | 125.4° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | N21 | 179.6° | 179.7° |
| C1 | C2 | C3 | O2 | 127.1° | 119.7° |
| C1 | C2 | C3 | H2 | 115.3° | 119.6° |
| C1 | C2 | O2 | H2 | 120.1° | 120.6° |
| C1 | C2 | C3 | C4 | 37.1° | 48.8° |
| C1 | C2 | C3 | O3 | 158.3° | 168.7° |
| C1 | C2 | C3 | H3 | 81.9° | 71.1° |
| C2 | C1 | N1 | C5 | 0.1° | 0.2° |
| C2 | C1 | N1 | C17 | 179.6° | 179.9° |
| C2 | C1 | N21 | C18 | 179.6° | 180.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| N1 | C1 | C2 | C3 | 5.9° | 15.9° |
| N1 | C1 | C2 | O2 | 129.2° | 135.6° |
| N1 | C1 | C2 | H2 | 109.6° | 103.7° |
| C1 | N1 | C5 | C4 | 24.3° | 17.1° |
| C1 | N1 | C5 | C17 | 179.4° | 179.9° |
| C1 | N1 | C5 | H51 | 95.1° | 102.7° |
| C1 | N1 | C5 | H52 | 143.7° | 136.9° |
| C1 | N1 | C17 | C18 | 0.0° | 0.0° |
| C1 | N1 | C17 | H17 | 179.9° | 179.9° |
| N1 | C1 | N21 | C18 | 0.0° | 0.4° |
| N21 | C1 | C2 | C3 | 174.5° | 163.7° |
| N21 | C1 | C2 | O2 | 51.2° | 44.0° |
| N21 | C1 | C2 | H2 | 70.0° | 76.7° |
| N21 | C1 | N1 | C5 | 179.6° | 179.9° |
| N21 | C1 | N1 | C17 | 0.0° | 0.2° |
| C1 | N21 | C18 | C17 | 0.0° | 0.4° |
| C1 | N21 | C18 | H18 | 180.0° | 179.8° |
| C3 | C2 | O2 | H2 | 116.5° | 120.7° |
| C2 | C3 | C4 | O3 | 121.1° | 119.9° |
| C2 | C3 | C4 | H3 | 118.9° | 120.0° |
| C2 | C3 | O3 | H3 | 118.6° | 120.1° |
| C2 | C3 | C4 | C5 | 66.3° | 69.5° |
| C2 | C3 | C4 | O4 | 174.6° | 170.5° |
| C2 | C3 | C4 | H4 | 53.8° | 50.5° |
| C3 | C2 | O2 | HO2 | 56.6° | 178.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 164.2° | 168.5° |
| O2 | C2 | C3 | O3 | 74.5° | 71.6° |
| O2 | C2 | C3 | H3 | 45.2° | 48.5° |
| H2 | C2 | C3 | C4 | 78.2° | 70.8° |
| H2 | C2 | C3 | O3 | 43.0° | 49.1° |
| H2 | C2 | C3 | H3 | 162.8° | 169.2° |
| H2 | C2 | O2 | HO2 | 59.9° | 60.6° |
| C4 | C3 | O3 | H3 | 119.0° | 120.1° |
| C3 | C4 | C5 | O4 | 120.1° | 120.0° |
| C3 | C4 | C5 | H4 | 120.1° | 120.1° |
| C3 | C4 | O4 | H4 | 119.8° | 120.1° |
| C3 | C4 | C5 | N1 | 55.9° | 50.4° |
| C3 | C4 | C5 | H51 | 63.5° | 69.4° |
| C3 | C4 | C5 | H52 | 175.4° | 170.1° |
| C4 | C3 | O3 | HO3 | 57.6° | 179.7° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| O3 | C3 | C4 | C5 | 172.6° | 170.6° |
| O3 | C3 | C4 | O4 | 53.6° | 50.6° |
| O3 | C3 | C4 | H4 | 67.3° | 69.4° |
| H3 | C3 | C4 | C5 | 52.6° | 50.4° |
| H3 | C3 | C4 | O4 | 66.5° | 69.5° |
| H3 | C3 | C4 | H4 | 172.7° | 170.4° |
| H3 | C3 | O3 | HO3 | 61.4° | 60.1° |
| C5 | C4 | O4 | H4 | 118.6° | 119.9° |
| C4 | C5 | N1 | H51 | 119.4° | 119.8° |
| C4 | C5 | N1 | H52 | 119.4° | 119.8° |
| C4 | C5 | H51 | H52 | 121.7° | 120.4° |
| C4 | C5 | N1 | C17 | 155.1° | 162.8° |
| C5 | C4 | O4 | HO4 | 58.5° | 60.0° |
| O4 | C4 | C5 | N1 | 176.0° | 170.4° |
| O4 | C4 | C5 | H51 | 56.6° | 50.6° |
| O4 | C4 | C5 | H52 | 64.6° | 69.8° |
| H4 | C4 | C5 | N1 | 64.2° | 69.7° |
| H4 | C4 | C5 | H51 | 176.4° | 170.6° |
| H4 | C4 | C5 | H52 | 55.2° | 50.1° |
| H4 | C4 | O4 | HO4 | 60.2° | 59.9° |
| N1 | C5 | H51 | H52 | 121.8° | 120.3° |
| C5 | N1 | C17 | C18 | 179.6° | 179.9° |
| C5 | N1 | C17 | H17 | 0.4° | 0.2° |
| H51 | C5 | N1 | C17 | 85.5° | 77.4° |
| H52 | C5 | N1 | C17 | 35.7° | 43.0° |
| N1 | C17 | C18 | H17 | 180.0° | 179.9° |
| N1 | C17 | C18 | N21 | 0.0° | 0.2° |
| N1 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C18 | N21 | H18 | 180.0° | 179.8° |
| H17 | C17 | C18 | N21 | 180.0° | 179.7° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
