XZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N08 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| N08 | C03 | sing | 1.33Å | 1.32Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.48Å | 1.55Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C09 | sing | 1.48Å | 1.52Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.44Å | Aromatic |
| C17 | C12 | sing | 1.42Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | 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 | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C07 | C06 | 119.8° | 120.9° |
| C07 | N08 | C03 | 123.0° | 121.6° |
| N08 | C07 | H7 | 120.1° | 119.5° |
| C07 | C06 | C05 | 119.5° | 119.4° |
| C07 | C06 | H6 | 120.2° | 120.3° |
| C06 | C07 | H7 | 120.1° | 119.6° |
| N08 | C03 | C02 | 119.3° | 119.7° |
| N08 | C03 | C04 | 119.7° | 120.5° |
| C06 | C05 | C04 | 118.6° | 118.5° |
| C06 | C05 | H5 | 120.7° | 120.7° |
| C05 | C06 | H6 | 120.2° | 120.3° |
| O01 | C02 | C03 | 120.1° | 120.0° |
| O01 | C02 | C09 | 117.1° | 120.0° |
| C02 | C03 | C04 | 121.0° | 119.8° |
| C03 | C02 | C09 | 122.7° | 120.0° |
| C03 | C04 | C05 | 119.3° | 119.1° |
| C03 | C04 | H4 | 120.3° | 120.5° |
| C02 | C09 | N18 | 119.1° | 119.2° |
| C02 | C09 | C10 | 118.4° | 119.2° |
| C05 | C04 | H4 | 120.4° | 120.5° |
| C04 | C05 | H5 | 120.7° | 120.8° |
| N18 | C09 | C10 | 122.5° | 121.6° |
| C09 | N18 | C17 | 119.8° | 121.2° |
| C09 | C10 | C11 | 119.4° | 119.8° |
| C09 | C10 | H1 | 120.3° | 120.1° |
| N18 | C17 | C16 | 118.9° | 121.0° |
| N18 | C17 | C12 | 120.5° | 120.0° |
| C10 | C11 | C12 | 116.9° | 118.2° |
| C11 | C10 | H1 | 120.3° | 120.1° |
| C10 | C11 | H8 | 121.5° | 120.9° |
| C16 | C17 | C12 | 120.6° | 119.0° |
| C17 | C16 | C15 | 119.1° | 119.7° |
| C17 | C16 | H10 | 120.5° | 120.1° |
| C17 | C12 | C11 | 120.9° | 119.2° |
| C17 | C12 | C13 | 119.3° | 119.6° |
| C16 | C15 | C14 | 120.4° | 121.1° |
| C16 | C15 | H3 | 119.8° | 119.5° |
| C15 | C16 | H10 | 120.5° | 120.1° |
| C11 | C12 | C13 | 119.8° | 121.2° |
| C12 | C11 | H8 | 121.6° | 120.9° |
| C12 | C13 | C14 | 120.2° | 119.6° |
| C12 | C13 | H2 | 120.0° | 120.2° |
| C15 | C14 | C13 | 120.5° | 120.9° |
| C14 | C15 | H3 | 119.8° | 119.5° |
| C15 | C14 | H9 | 119.8° | 119.5° |
| C14 | C13 | H2 | 119.9° | 120.2° |
| C13 | C14 | H9 | 119.8° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C07 | C06 | H7 | 180.0° | 179.4° |
| N08 | C07 | C06 | C05 | 0.5° | 0.3° |
| C07 | N08 | C03 | C02 | 179.2° | 179.8° |
| C07 | N08 | C03 | C04 | 1.7° | 0.5° |
| N08 | C07 | C06 | H6 | 179.5° | 179.8° |
| C06 | C07 | N08 | C03 | 1.6° | 0.5° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H5 | 179.7° | 179.9° |
| N08 | C03 | C02 | O01 | 32.5° | 179.8° |
| N08 | C03 | C02 | C04 | 177.5° | 179.7° |
| N08 | C03 | C02 | C09 | 151.1° | 0.3° |
| N08 | C03 | C04 | C05 | 0.8° | 0.2° |
| N08 | C03 | C04 | H4 | 179.2° | 179.8° |
| C03 | N08 | C07 | H7 | 178.5° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | H7 | 179.5° | 179.7° |
| O01 | C02 | C03 | C09 | 176.4° | 179.9° |
| O01 | C02 | C03 | C04 | 144.9° | 0.1° |
| O01 | C02 | C09 | N18 | 153.4° | 180.0° |
| O01 | C02 | C09 | C10 | 28.1° | 0.1° |
| C02 | C03 | C04 | C05 | 178.2° | 180.0° |
| C03 | C02 | C09 | N18 | 30.2° | 0.0° |
| C03 | C02 | C09 | C10 | 148.4° | 180.0° |
| C02 | C03 | C04 | H4 | 1.8° | 0.0° |
| C04 | C03 | C02 | C09 | 31.4° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | H5 | 179.8° | 180.0° |
| C02 | C09 | N18 | C10 | 178.5° | 180.0° |
| C02 | C09 | N18 | C17 | 179.5° | 179.4° |
| C02 | C09 | C10 | C11 | 179.6° | 180.0° |
| C02 | C09 | C10 | H1 | 0.4° | 0.3° |
| C04 | C05 | C06 | H6 | 179.7° | 180.0° |
| N18 | C09 | C10 | C11 | 1.1° | 0.0° |
| C09 | N18 | C17 | C16 | 179.8° | 179.7° |
| C09 | N18 | C17 | C12 | 0.2° | 1.0° |
| N18 | C09 | C10 | H1 | 178.9° | 179.7° |
| C10 | C09 | N18 | C17 | 1.0° | 0.7° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C09 | C10 | C11 | H8 | 179.7° | 179.7° |
| N18 | C17 | C16 | C12 | 180.0° | 179.3° |
| N18 | C17 | C16 | C15 | 180.0° | 179.4° |
| N18 | C17 | C12 | C11 | 0.5° | 0.7° |
| N18 | C17 | C12 | C13 | 179.6° | 180.0° |
| N18 | C17 | C16 | H10 | 0.0° | 0.6° |
| C10 | C11 | C12 | C17 | 0.4° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.7° | 179.3° |
| C17 | C16 | C15 | H10 | 180.0° | 178.7° |
| C16 | C17 | C12 | C11 | 179.5° | 180.0° |
| C16 | C17 | C12 | C13 | 0.4° | 0.7° |
| C17 | C16 | C15 | C14 | 0.0° | 1.3° |
| C17 | C16 | C15 | H3 | 180.0° | 179.3° |
| C12 | C17 | C16 | C15 | 0.0° | 1.3° |
| C17 | C12 | C11 | C13 | 179.9° | 179.3° |
| C17 | C12 | C13 | C14 | 0.8° | 0.1° |
| C17 | C12 | C13 | H2 | 179.2° | 180.0° |
| C17 | C12 | C11 | H8 | 179.6° | 180.0° |
| C12 | C17 | C16 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H3 | 180.0° | 179.4° |
| C16 | C15 | C14 | C13 | 0.4° | 0.6° |
| C16 | C15 | C14 | H9 | 179.6° | 179.3° |
| C11 | C12 | C13 | C14 | 179.1° | 179.4° |
| C12 | C11 | C10 | H1 | 179.7° | 180.0° |
| C11 | C12 | C13 | H2 | 0.9° | 0.7° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 0.4° | 0.7° |
| C12 | C13 | C14 | H9 | 179.2° | 179.9° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | H2 | 179.2° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H3 | 179.6° | 180.0° |
| H1 | C10 | C11 | H8 | 0.3° | 0.0° |
| H2 | C13 | C14 | H9 | 0.8° | 0.0° |
| H3 | C15 | C14 | H9 | 0.4° | 0.1° |
| H3 | C15 | C16 | H10 | 0.0° | 0.6° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H5 | C05 | C06 | H6 | 0.3° | 0.0° |
| H6 | C06 | C07 | H7 | 0.5° | 0.4° |
