XZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | doub | 1.22Å | 1.14Å | |
| C07 | N09 | sing | 1.35Å | 1.48Å | |
| C07 | C06 | sing | 1.48Å | 1.54Å | |
| C01 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | N10 | sing | 1.39Å | 1.43Å | |
| N10 | C11 | sing | 1.35Å | 1.42Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C11 | C13 | sing | 1.48Å | 1.53Å | |
| C17 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N20 | sing | 1.48Å | 1.46Å | |
| N20 | O21 | sing | 1.22Å | 1.44Å | |
| N20 | O22 | doub | 1.22Å | 1.48Å | |
| C18 | CL1 | sing | 1.74Å | 1.93Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| N09 | H8 | sing | 0.97Å | 1.00Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | N09 | 121.7° | 120.0° |
| O08 | C07 | C06 | 119.0° | 120.0° |
| N09 | C07 | C06 | 119.3° | 120.0° |
| C07 | N09 | H8 | 120.0° | 120.0° |
| C07 | N09 | H9 | 120.0° | 120.0° |
| C07 | C06 | C01 | 118.2° | 120.1° |
| C07 | C06 | C05 | 120.0° | 120.1° |
| C06 | C01 | C02 | 119.7° | 120.0° |
| C01 | C06 | C05 | 121.7° | 119.8° |
| C06 | C01 | H2 | 120.2° | 120.0° |
| C01 | C02 | C03 | 118.7° | 120.0° |
| C02 | C01 | H2 | 120.1° | 120.0° |
| C01 | C02 | H3 | 120.7° | 119.9° |
| C06 | C05 | C04 | 119.1° | 119.9° |
| C06 | C05 | H5 | 120.5° | 120.0° |
| C02 | C03 | C04 | 122.0° | 120.2° |
| C02 | C03 | N10 | 117.3° | 119.9° |
| C03 | C02 | H3 | 120.7° | 120.0° |
| C05 | C04 | C03 | 118.8° | 120.1° |
| C05 | C04 | H4 | 120.6° | 120.0° |
| C04 | C05 | H5 | 120.4° | 120.1° |
| C04 | C03 | N10 | 120.6° | 119.9° |
| C03 | C04 | H4 | 120.6° | 120.0° |
| C03 | N10 | C11 | 124.5° | 120.0° |
| C03 | N10 | H10 | 117.8° | 120.0° |
| N10 | C11 | O12 | 123.8° | 120.0° |
| N10 | C11 | C13 | 114.5° | 120.0° |
| C11 | N10 | H10 | 117.8° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.8° |
| C18 | C17 | C16 | 119.3° | 120.1° |
| C17 | C18 | CL1 | 124.7° | 120.1° |
| C18 | C17 | H1 | 120.3° | 119.9° |
| C18 | C13 | C11 | 122.1° | 120.2° |
| C18 | C13 | C14 | 121.3° | 119.7° |
| C13 | C18 | CL1 | 115.4° | 120.1° |
| O12 | C11 | C13 | 121.6° | 120.0° |
| C11 | C13 | C14 | 116.5° | 120.1° |
| C17 | C16 | C15 | 119.7° | 120.4° |
| C16 | C17 | H1 | 120.4° | 120.0° |
| C17 | C16 | H7 | 120.1° | 119.8° |
| C13 | C14 | C15 | 118.9° | 119.9° |
| C13 | C14 | H6 | 120.6° | 120.1° |
| C16 | C15 | C14 | 121.0° | 120.2° |
| C16 | C15 | N20 | 121.8° | 119.9° |
| C15 | C16 | H7 | 120.1° | 119.9° |
| C14 | C15 | N20 | 117.3° | 119.9° |
| C15 | C14 | H6 | 120.6° | 120.1° |
| C15 | N20 | O21 | 120.3° | 120.0° |
| C15 | N20 | O22 | 118.6° | 120.0° |
| O21 | N20 | O22 | 121.1° | 120.0° |
| H8 | N09 | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | N09 | C06 | 179.8° | 180.0° |
| O08 | C07 | C06 | C01 | 1.0° | 0.0° |
| O08 | C07 | C06 | C05 | 178.3° | 180.0° |
| O08 | C07 | N09 | H8 | 0.0° | 180.0° |
| O08 | C07 | N09 | H9 | 180.0° | 0.1° |
| N09 | C07 | C06 | C01 | 178.9° | 180.0° |
| N09 | C07 | C06 | C05 | 1.8° | 0.0° |
| C07 | N09 | H8 | H9 | 180.0° | 179.9° |
| C07 | C06 | C01 | C05 | 179.3° | 180.0° |
| C07 | C06 | C01 | C02 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C07 | C06 | C01 | H2 | 0.2° | 0.2° |
| C07 | C06 | C05 | H5 | 0.2° | 0.0° |
| C06 | C07 | N09 | H8 | 179.8° | 0.0° |
| C06 | C07 | N09 | H9 | 0.2° | 179.9° |
| C06 | C01 | C02 | H2 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | C05 | C04 | 0.5° | 0.0° |
| C06 | C01 | C02 | H3 | 179.9° | 180.0° |
| C01 | C06 | C05 | H5 | 179.5° | 180.0° |
| C02 | C01 | C06 | C05 | 1.0° | 0.0° |
| C01 | C02 | C03 | H3 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 1.2° | 0.1° |
| C01 | C02 | C03 | N10 | 178.3° | 180.0° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C05 | C06 | C01 | H2 | 179.1° | 179.7° |
| C06 | C05 | C04 | H4 | 179.3° | 179.9° |
| C02 | C03 | C04 | C05 | 1.6° | 0.1° |
| C02 | C03 | C04 | N10 | 177.1° | 179.9° |
| C02 | C03 | N10 | C11 | 150.8° | 33.6° |
| C03 | C02 | C01 | H2 | 179.9° | 179.7° |
| C02 | C03 | C04 | H4 | 178.4° | 180.0° |
| C02 | C03 | N10 | H10 | 29.2° | 146.4° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | N10 | 178.7° | 180.0° |
| C04 | C03 | N10 | C11 | 32.0° | 146.5° |
| C04 | C03 | C02 | H3 | 178.8° | 180.0° |
| C03 | C04 | C05 | H5 | 179.3° | 180.0° |
| C04 | C03 | N10 | H10 | 148.0° | 33.5° |
| C03 | N10 | C11 | H10 | 180.0° | 180.0° |
| C03 | N10 | C11 | O12 | 0.5° | 5.3° |
| C03 | N10 | C11 | C13 | 178.0° | 174.7° |
| N10 | C03 | C02 | H3 | 1.6° | 0.1° |
| N10 | C03 | C04 | H4 | 1.3° | 0.1° |
| N10 | C11 | C13 | C18 | 62.6° | 179.7° |
| N10 | C11 | O12 | C13 | 177.3° | 180.0° |
| N10 | C11 | C13 | C14 | 114.6° | 0.0° |
| C17 | C18 | C13 | CL1 | 177.8° | 180.0° |
| C17 | C18 | C13 | C11 | 178.2° | 179.7° |
| C18 | C17 | C16 | H1 | 180.0° | 179.2° |
| C17 | C18 | C13 | C14 | 1.3° | 0.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.8° |
| C18 | C17 | C16 | H7 | 179.7° | 179.2° |
| C18 | C13 | C11 | O12 | 119.9° | 0.3° |
| C18 | C13 | C11 | C14 | 177.1° | 179.7° |
| C13 | C18 | C17 | C16 | 0.7° | 0.5° |
| C18 | C13 | C14 | C15 | 1.4° | 0.3° |
| C13 | C18 | C17 | H1 | 179.3° | 179.7° |
| C18 | C13 | C14 | H6 | 178.6° | 179.7° |
| O12 | C11 | C13 | C14 | 63.0° | 180.0° |
| O12 | C11 | N10 | H10 | 179.5° | 174.7° |
| C11 | C13 | C14 | C15 | 178.6° | 180.0° |
| C11 | C13 | C18 | CL1 | 4.0° | 0.3° |
| C11 | C13 | C14 | H6 | 1.4° | 0.0° |
| C13 | C11 | N10 | H10 | 2.0° | 5.3° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.5° |
| C17 | C16 | C15 | N20 | 179.6° | 179.5° |
| C16 | C17 | C18 | CL1 | 178.2° | 179.5° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | N20 | 179.8° | 180.0° |
| C14 | C13 | C18 | CL1 | 179.0° | 180.0° |
| C16 | C15 | C14 | N20 | 179.2° | 180.0° |
| C16 | C15 | N20 | O21 | 9.3° | 180.0° |
| C16 | C15 | N20 | O22 | 169.8° | 0.1° |
| C15 | C16 | C17 | H1 | 179.7° | 180.0° |
| C16 | C15 | C14 | H6 | 179.0° | 180.0° |
| C14 | C15 | N20 | O21 | 171.5° | 0.0° |
| C14 | C15 | N20 | O22 | 9.4° | 180.0° |
| C14 | C15 | C16 | H7 | 179.6° | 179.4° |
| C15 | N20 | O21 | O22 | 179.1° | 180.0° |
| N20 | C15 | C14 | H6 | 0.2° | 0.0° |
| N20 | C15 | C16 | H7 | 0.4° | 0.5° |
| CL1 | C18 | C17 | H1 | 1.8° | 0.3° |
| H1 | C17 | C16 | H7 | 0.3° | 0.0° |
| H2 | C01 | C02 | H3 | 0.1° | 0.2° |
| H4 | C04 | C05 | H5 | 0.7° | 0.0° |
