XZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| N02 | C04 | sing | 1.35Å | 1.45Å | |
| N02 | C03 | sing | 1.46Å | 1.45Å | |
| O05 | C04 | doub | 1.21Å | 1.19Å | |
| C04 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | O07 | sing | 1.43Å | 1.40Å | |
| O07 | C08 | sing | 1.36Å | 1.40Å | |
| C08 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C04 | 121.5° | 120.0° |
| C01 | N02 | C03 | 119.9° | 120.0° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.4° |
| C04 | N02 | C03 | 118.6° | 120.0° |
| N02 | C04 | O05 | 121.3° | 120.0° |
| N02 | C04 | C06 | 118.4° | 120.0° |
| N02 | C03 | H8 | 109.5° | 109.5° |
| N02 | C03 | H9 | 109.5° | 109.5° |
| N02 | C03 | H10 | 109.5° | 109.5° |
| O05 | C04 | C06 | 120.3° | 120.0° |
| C04 | C06 | O07 | 109.6° | 109.5° |
| C04 | C06 | H11 | 109.5° | 109.5° |
| C04 | C06 | H12 | 109.5° | 109.5° |
| C06 | O07 | C08 | 113.9° | 117.0° |
| O07 | C06 | H11 | 109.4° | 109.5° |
| O07 | C06 | H12 | 109.5° | 109.4° |
| O07 | C08 | C17 | 120.1° | 119.6° |
| O07 | C08 | C09 | 119.9° | 119.5° |
| C17 | C08 | C09 | 120.1° | 120.9° |
| C08 | C17 | C16 | 120.0° | 119.6° |
| C08 | C17 | H4 | 120.0° | 120.2° |
| C08 | C09 | C10 | 120.0° | 120.9° |
| C08 | C09 | H13 | 120.0° | 119.5° |
| C17 | C16 | C15 | 119.9° | 121.2° |
| C17 | C16 | C11 | 119.9° | 119.5° |
| C16 | C17 | H4 | 120.0° | 120.2° |
| C09 | C10 | C11 | 120.0° | 119.7° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H13 | 120.0° | 119.6° |
| C15 | C16 | C11 | 120.2° | 119.3° |
| C16 | C15 | C14 | 119.8° | 119.6° |
| C16 | C15 | H3 | 120.1° | 120.2° |
| C16 | C11 | C10 | 120.0° | 119.4° |
| C16 | C11 | C12 | 119.9° | 119.4° |
| C15 | C14 | C13 | 119.9° | 121.0° |
| C14 | C15 | H3 | 120.1° | 120.2° |
| C15 | C14 | H15 | 120.1° | 119.5° |
| C10 | C11 | C12 | 120.1° | 121.2° |
| C11 | C10 | H1 | 120.0° | 120.2° |
| C11 | C12 | C13 | 119.7° | 119.7° |
| C11 | C12 | H14 | 120.1° | 120.1° |
| C14 | C13 | C12 | 120.5° | 121.0° |
| C14 | C13 | H2 | 119.7° | 119.5° |
| C13 | C14 | H15 | 120.0° | 119.5° |
| C12 | C13 | H2 | 119.8° | 119.5° |
| C13 | C12 | H14 | 120.1° | 120.2° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.4° | 109.5° |
| H8 | C03 | H10 | 109.5° | 109.4° |
| H9 | C03 | H10 | 109.5° | 109.4° |
| H11 | C06 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C04 | C03 | 178.8° | 180.0° |
| C01 | N02 | C04 | O05 | 0.6° | 0.0° |
| C01 | N02 | C04 | C06 | 179.3° | 180.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.1° |
| N02 | C01 | H5 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | N02 | C03 | H8 | 180.0° | 0.0° |
| C01 | N02 | C03 | H9 | 60.0° | 120.0° |
| C01 | N02 | C03 | H10 | 60.0° | 120.0° |
| N02 | C04 | O05 | C06 | 179.9° | 180.0° |
| N02 | C04 | C06 | O07 | 153.0° | 180.0° |
| C04 | N02 | C01 | H5 | 180.0° | 90.0° |
| C04 | N02 | C01 | H6 | 60.0° | 150.0° |
| C04 | N02 | C01 | H7 | 60.0° | 30.0° |
| C04 | N02 | C03 | H8 | 1.2° | 180.0° |
| C04 | N02 | C03 | H9 | 118.8° | 60.0° |
| C04 | N02 | C03 | H10 | 121.2° | 60.0° |
| N02 | C04 | C06 | H11 | 33.0° | 60.0° |
| N02 | C04 | C06 | H12 | 86.9° | 60.0° |
| C03 | N02 | C04 | O05 | 179.4° | 180.0° |
| C03 | N02 | C04 | C06 | 0.5° | 0.0° |
| C03 | N02 | C01 | H5 | 1.3° | 90.0° |
| C03 | N02 | C01 | H6 | 118.7° | 30.1° |
| C03 | N02 | C01 | H7 | 121.2° | 150.0° |
| N02 | C03 | H8 | H9 | 120.0° | 120.0° |
| N02 | C03 | H8 | H10 | 120.0° | 120.0° |
| N02 | C03 | H9 | H10 | 120.0° | 120.0° |
| O05 | C04 | C06 | O07 | 26.9° | 0.0° |
| O05 | C04 | C06 | H11 | 146.9° | 120.0° |
| O05 | C04 | C06 | H12 | 93.2° | 120.0° |
| C04 | C06 | O07 | H11 | 120.0° | 120.1° |
| C04 | C06 | O07 | H12 | 120.0° | 120.0° |
| C04 | C06 | O07 | C08 | 104.7° | 180.0° |
| C04 | C06 | H11 | H12 | 120.0° | 120.0° |
| C06 | O07 | C08 | C17 | 15.5° | 180.0° |
| C06 | O07 | C08 | C09 | 164.4° | 0.8° |
| O07 | C06 | H11 | H12 | 119.9° | 119.9° |
| O07 | C08 | C17 | C09 | 179.9° | 179.2° |
| O07 | C08 | C17 | C16 | 179.9° | 180.0° |
| O07 | C08 | C09 | C10 | 180.0° | 179.7° |
| O07 | C08 | C17 | H4 | 0.1° | 0.0° |
| C08 | O07 | C06 | H11 | 135.3° | 59.9° |
| C08 | O07 | C06 | H12 | 15.3° | 60.0° |
| O07 | C08 | C09 | H13 | 0.0° | 0.2° |
| C08 | C17 | C16 | H4 | 180.0° | 180.0° |
| C17 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C17 | C16 | C15 | 179.9° | 180.0° |
| C08 | C17 | C16 | C11 | 0.1° | 0.5° |
| C17 | C08 | C09 | H13 | 179.9° | 179.4° |
| C09 | C08 | C17 | C16 | 0.0° | 0.8° |
| C08 | C09 | C10 | H13 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C17 | H4 | 180.0° | 179.2° |
| C17 | C16 | C15 | C11 | 179.9° | 179.5° |
| C17 | C16 | C15 | C14 | 179.8° | 179.5° |
| C17 | C16 | C11 | C10 | 0.2° | 0.1° |
| C17 | C16 | C11 | C12 | 179.9° | 180.0° |
| C17 | C16 | C15 | H3 | 0.2° | 0.6° |
| C09 | C10 | C11 | C16 | 0.1° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 180.0° | 179.8° |
| C16 | C15 | C14 | H3 | 180.0° | 178.9° |
| C15 | C16 | C11 | C10 | 179.9° | 179.4° |
| C15 | C16 | C11 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | C13 | 0.2° | 1.0° |
| C15 | C16 | C17 | H4 | 0.1° | 0.0° |
| C16 | C15 | C14 | H15 | 179.8° | 178.9° |
| C11 | C16 | C15 | C14 | 0.1° | 1.0° |
| C16 | C11 | C10 | C12 | 179.8° | 179.9° |
| C16 | C11 | C12 | C13 | 0.0° | 0.1° |
| C16 | C11 | C10 | H1 | 179.8° | 180.0° |
| C11 | C16 | C15 | H3 | 179.9° | 179.9° |
| C11 | C16 | C17 | H4 | 179.9° | 179.4° |
| C16 | C11 | C12 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.5° |
| C15 | C14 | C13 | H2 | 179.8° | 179.5° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C09 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | H14 | 0.1° | 0.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 0.0° | 0.1° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | H3 | 179.8° | 180.0° |
| C14 | C13 | C12 | H14 | 179.9° | 180.0° |
| C12 | C13 | C14 | H15 | 179.8° | 179.4° |
| H1 | C10 | C09 | H13 | 0.0° | 0.3° |
| H2 | C13 | C12 | H14 | 0.1° | 0.0° |
| H2 | C13 | C14 | H15 | 0.2° | 0.6° |
| H3 | C15 | C14 | H15 | 0.2° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H8 | C03 | H9 | H10 | 120.0° | 119.9° |
