VZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.32Å | 1.35Å | Aromatic |
| C09 | N06 | sing | 1.47Å | 1.45Å | |
| C08 | C03 | sing | 1.40Å | 1.35Å | Aromatic |
| N06 | C05 | doub | 1.32Å | 1.35Å | Aromatic |
| C01 | C18 | sing | 1.47Å | 1.52Å | |
| C01 | C02 | doub | 1.34Å | 1.32Å | |
| C17 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.53Å | |
| C03 | C04 | doub | 1.40Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | N20 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N20 | sing | 1.40Å | 1.45Å | |
| N20 | C22 | sing | 1.47Å | 1.45Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | N06 | 120.1° | 120.9° |
| C07 | C08 | C03 | 119.9° | 119.0° |
| C08 | C07 | H4 | 120.0° | 119.6° |
| C07 | C08 | H5 | 120.1° | 120.5° |
| C07 | N06 | C09 | 120.4° | 118.9° |
| C07 | N06 | C05 | 120.1° | 122.2° |
| N06 | C07 | H4 | 119.9° | 119.6° |
| C09 | N06 | C05 | 119.6° | 118.9° |
| N06 | C09 | H6 | 109.5° | 109.5° |
| N06 | C09 | H7 | 109.5° | 109.5° |
| N06 | C09 | H8 | 109.5° | 109.5° |
| C08 | C03 | C02 | 120.3° | 121.0° |
| C08 | C03 | C04 | 120.0° | 118.1° |
| C03 | C08 | H5 | 120.1° | 120.5° |
| N06 | C05 | C04 | 120.0° | 120.9° |
| N06 | C05 | H3 | 120.0° | 119.6° |
| C18 | C01 | C02 | 116.6° | 120.0° |
| C01 | C18 | C17 | 119.4° | 119.7° |
| C01 | C18 | C19 | 120.1° | 119.8° |
| C18 | C01 | H15 | 121.7° | 120.0° |
| C01 | C02 | C03 | 121.8° | 120.0° |
| C01 | C02 | H1 | 119.1° | 120.0° |
| C02 | C01 | H15 | 121.7° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.8° |
| C17 | C18 | C19 | 120.4° | 120.5° |
| C18 | C17 | H11 | 120.0° | 119.6° |
| C17 | C16 | C13 | 119.5° | 120.1° |
| C17 | C16 | H10 | 120.2° | 119.9° |
| C16 | C17 | H11 | 120.0° | 119.6° |
| C02 | C03 | C04 | 119.7° | 120.9° |
| C03 | C02 | H1 | 119.1° | 120.0° |
| C03 | C04 | C05 | 120.0° | 119.0° |
| C03 | C04 | H2 | 120.0° | 120.6° |
| C05 | C04 | H2 | 120.0° | 120.5° |
| C04 | C05 | H3 | 120.0° | 119.5° |
| C18 | C19 | C14 | 119.6° | 119.5° |
| C18 | C19 | H18 | 120.2° | 120.3° |
| C16 | C13 | C14 | 120.4° | 119.7° |
| C16 | C13 | C12 | 119.7° | 120.9° |
| C13 | C16 | H10 | 120.2° | 120.0° |
| C19 | C14 | C13 | 120.0° | 119.4° |
| C19 | C14 | C15 | 119.7° | 121.0° |
| C14 | C19 | H18 | 120.2° | 120.2° |
| C14 | C13 | C12 | 119.9° | 119.3° |
| C13 | C14 | C15 | 120.3° | 119.6° |
| C13 | C12 | C11 | 119.7° | 119.6° |
| C13 | C12 | H17 | 120.1° | 120.2° |
| C14 | C15 | C10 | 119.8° | 119.9° |
| C14 | C15 | H9 | 120.1° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.7° |
| C12 | C11 | N20 | 118.8° | 119.6° |
| C11 | C12 | H17 | 120.2° | 120.3° |
| C15 | C10 | C11 | 119.7° | 120.9° |
| C10 | C15 | H9 | 120.1° | 120.0° |
| C15 | C10 | H16 | 120.2° | 119.6° |
| C21 | N20 | C11 | 119.9° | 120.0° |
| C21 | N20 | C22 | 120.1° | 120.0° |
| N20 | C21 | H19 | 109.5° | 109.5° |
| N20 | C21 | H20 | 109.4° | 109.5° |
| N20 | C21 | H21 | 109.5° | 109.5° |
| C10 | C11 | N20 | 120.6° | 119.6° |
| C11 | C10 | H16 | 120.2° | 119.6° |
| C11 | N20 | C22 | 120.0° | 120.0° |
| N20 | C22 | H12 | 109.5° | 109.5° |
| N20 | C22 | H13 | 109.4° | 109.5° |
| N20 | C22 | H14 | 109.5° | 109.5° |
| H6 | C09 | H7 | 109.5° | 109.5° |
| H6 | C09 | H8 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.4° | 109.5° |
| H12 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | N06 | H4 | 180.0° | 179.8° |
| C08 | C07 | N06 | C09 | 179.8° | 180.0° |
| C07 | C08 | C03 | H5 | 180.0° | 179.7° |
| C08 | C07 | N06 | C05 | 0.0° | 0.2° |
| C07 | C08 | C03 | C02 | 179.9° | 179.9° |
| C07 | C08 | C03 | C04 | 0.0° | 0.0° |
| C07 | N06 | C09 | C05 | 179.8° | 179.8° |
| N06 | C07 | C08 | C03 | 0.0° | 0.2° |
| C07 | N06 | C05 | C04 | 0.1° | 0.1° |
| C07 | N06 | C05 | H3 | 179.9° | 180.0° |
| N06 | C07 | C08 | H5 | 180.0° | 180.0° |
| C07 | N06 | C09 | H6 | 180.0° | 90.0° |
| C07 | N06 | C09 | H7 | 60.0° | 150.0° |
| C07 | N06 | C09 | H8 | 60.0° | 30.0° |
| C09 | N06 | C05 | C04 | 179.8° | 179.7° |
| C09 | N06 | C05 | H3 | 0.2° | 0.2° |
| C09 | N06 | C07 | H4 | 0.2° | 0.2° |
| N06 | C09 | H6 | H7 | 120.0° | 120.0° |
| N06 | C09 | H6 | H8 | 120.0° | 120.0° |
| N06 | C09 | H7 | H8 | 120.0° | 120.0° |
| C08 | C03 | C02 | C01 | 32.1° | 179.7° |
| C08 | C03 | C02 | C04 | 179.9° | 179.9° |
| C08 | C03 | C04 | C05 | 0.0° | 0.2° |
| C08 | C03 | C02 | H1 | 148.0° | 0.1° |
| C08 | C03 | C04 | H2 | 179.9° | 180.0° |
| C03 | C08 | C07 | H4 | 180.0° | 180.0° |
| N06 | C05 | C04 | C03 | 0.1° | 0.3° |
| N06 | C05 | C04 | H3 | 180.0° | 179.9° |
| N06 | C05 | C04 | H2 | 179.9° | 179.9° |
| C05 | N06 | C07 | H4 | 180.0° | 180.0° |
| C05 | N06 | C09 | H6 | 0.2° | 89.8° |
| C05 | N06 | C09 | H7 | 120.2° | 30.2° |
| C05 | N06 | C09 | H8 | 119.8° | 150.2° |
| C18 | C01 | C02 | H15 | 180.0° | 180.0° |
| C01 | C18 | C17 | C19 | 178.9° | 179.8° |
| C01 | C18 | C17 | C16 | 179.5° | 180.0° |
| C18 | C01 | C02 | C03 | 179.9° | 179.8° |
| C01 | C18 | C19 | C14 | 179.5° | 179.7° |
| C18 | C01 | C02 | H1 | 0.1° | 0.0° |
| C01 | C18 | C17 | H11 | 0.6° | 0.3° |
| C01 | C18 | C19 | H18 | 0.5° | 0.2° |
| C02 | C01 | C18 | C17 | 91.4° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 179.8° |
| C01 | C02 | C03 | C04 | 147.9° | 0.2° |
| C02 | C01 | C18 | C19 | 87.5° | 179.8° |
| C18 | C17 | C16 | H11 | 180.0° | 179.6° |
| C18 | C17 | C16 | C13 | 0.3° | 0.0° |
| C17 | C18 | C19 | C14 | 0.6° | 0.5° |
| C18 | C17 | C16 | H10 | 179.7° | 180.0° |
| C17 | C18 | C01 | H15 | 88.6° | 180.0° |
| C17 | C18 | C19 | H18 | 179.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.3° |
| C17 | C16 | C13 | H10 | 180.0° | 179.9° |
| C17 | C16 | C13 | C14 | 0.0° | 0.0° |
| C17 | C16 | C13 | C12 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 180.0° | 179.7° |
| C02 | C03 | C04 | H2 | 0.0° | 0.1° |
| C02 | C03 | C08 | H5 | 0.1° | 0.4° |
| C03 | C02 | C01 | H15 | 0.1° | 0.2° |
| C03 | C04 | C05 | H2 | 180.0° | 179.7° |
| C04 | C03 | C02 | H1 | 32.1° | 180.0° |
| C03 | C04 | C05 | H3 | 179.9° | 179.8° |
| C04 | C03 | C08 | H5 | 180.0° | 179.7° |
| C18 | C19 | C14 | H18 | 180.0° | 179.5° |
| C18 | C19 | C14 | C13 | 0.4° | 0.5° |
| C18 | C19 | C14 | C15 | 179.7° | 179.7° |
| C19 | C18 | C17 | H11 | 179.4° | 179.9° |
| C19 | C18 | C01 | H15 | 92.5° | 0.2° |
| C16 | C13 | C14 | C19 | 0.1° | 0.3° |
| C16 | C13 | C14 | C12 | 179.9° | 179.7° |
| C16 | C13 | C14 | C15 | 180.0° | 180.0° |
| C16 | C13 | C12 | C11 | 180.0° | 179.7° |
| C13 | C16 | C17 | H11 | 179.7° | 179.7° |
| C16 | C13 | C12 | H17 | 0.0° | 0.3° |
| C19 | C14 | C13 | C15 | 180.0° | 179.8° |
| C19 | C14 | C13 | C12 | 180.0° | 180.0° |
| C19 | C14 | C15 | C10 | 180.0° | 179.8° |
| C19 | C14 | C15 | H9 | 0.0° | 0.2° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.5° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C16 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | H17 | 180.0° | 180.0° |
| C13 | C14 | C19 | H18 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | N20 | 180.0° | 179.7° |
| C12 | C13 | C16 | H10 | 0.1° | 0.3° |
| C14 | C15 | C10 | H9 | 180.0° | 179.5° |
| C14 | C15 | C10 | C11 | 0.0° | 0.5° |
| C14 | C15 | C10 | H16 | 180.0° | 179.5° |
| C15 | C14 | C19 | H18 | 0.3° | 0.2° |
| C12 | C11 | C10 | C15 | 0.0° | 0.2° |
| C12 | C11 | N20 | C21 | 15.7° | 179.7° |
| C12 | C11 | C10 | N20 | 179.9° | 179.7° |
| C12 | C11 | N20 | C22 | 164.2° | 0.3° |
| C12 | C11 | C10 | H16 | 180.0° | 179.8° |
| C15 | C10 | C11 | H16 | 180.0° | 180.0° |
| C15 | C10 | C11 | N20 | 180.0° | 180.0° |
| C21 | N20 | C11 | C10 | 164.2° | 0.0° |
| C21 | N20 | C11 | C22 | 179.9° | 180.0° |
| C21 | N20 | C22 | H12 | 180.0° | 90.0° |
| C21 | N20 | C22 | H13 | 60.0° | 30.0° |
| C21 | N20 | C22 | H14 | 60.0° | 150.0° |
| N20 | C21 | H19 | H20 | 120.0° | 120.0° |
| N20 | C21 | H19 | H21 | 120.0° | 120.0° |
| N20 | C21 | H20 | H21 | 120.0° | 120.0° |
| C10 | C11 | N20 | C22 | 15.9° | 180.0° |
| C11 | C10 | C15 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C11 | N20 | C22 | H12 | 0.1° | 90.0° |
| C11 | N20 | C22 | H13 | 120.1° | 149.9° |
| C11 | N20 | C22 | H14 | 119.9° | 30.0° |
| N20 | C11 | C10 | H16 | 0.1° | 0.0° |
| N20 | C11 | C12 | H17 | 0.0° | 0.3° |
| C11 | N20 | C21 | H19 | 180.0° | 90.0° |
| C11 | N20 | C21 | H20 | 60.0° | 150.0° |
| C11 | N20 | C21 | H21 | 60.0° | 30.0° |
| N20 | C22 | H12 | H13 | 120.0° | 120.1° |
| N20 | C22 | H12 | H14 | 120.0° | 120.0° |
| N20 | C22 | H13 | H14 | 120.0° | 120.0° |
| C22 | N20 | C21 | H19 | 0.1° | 90.0° |
| C22 | N20 | C21 | H20 | 120.1° | 30.0° |
| C22 | N20 | C21 | H21 | 119.9° | 150.0° |
| H1 | C02 | C01 | H15 | 179.9° | 179.9° |
| H2 | C04 | C05 | H3 | 0.1° | 0.0° |
| H4 | C07 | C08 | H5 | 0.0° | 0.3° |
| H6 | C09 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C10 | H16 | 0.0° | 0.0° |
| H10 | C16 | C17 | H11 | 0.2° | 0.4° |
| H12 | C22 | H13 | H14 | 120.0° | 120.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
