AFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.33Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å | |
| N1 | H25 | sing | 0.97Å | 1.00Å | |
| C2 | N3 | doub | 1.30Å | 1.33Å | |
| C2 | C4 | sing | 1.48Å | 1.48Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C4 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.48Å | 1.45Å | Aromatic |
| C10 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| O11 | C12 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.48Å | 1.45Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.48Å | 1.48Å | |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | N22 | sing | 1.38Å | 1.33Å | |
| C21 | N23 | doub | 1.30Å | 1.33Å | |
| N22 | H39 | sing | 0.97Å | 1.00Å | |
| N22 | H38 | sing | 0.97Å | 1.00Å | |
| N23 | H41 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C18 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | H24 | 124.8° | 120.1° |
| C2 | N1 | H25 | 110.4° | 120.0° |
| N1 | C2 | N3 | 118.6° | 120.0° |
| N1 | C2 | C4 | 120.8° | 119.9° |
| H24 | N1 | H25 | 124.8° | 120.0° |
| N3 | C2 | C4 | 120.5° | 120.0° |
| C2 | N3 | H27 | 110.3° | 120.0° |
| C2 | C4 | C7 | 122.9° | 120.0° |
| C2 | C4 | C5 | 119.0° | 120.0° |
| C7 | C4 | C5 | 118.2° | 120.0° |
| C4 | C7 | C8 | 120.3° | 120.0° |
| C4 | C7 | H30 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | H28 | 119.2° | 119.9° |
| C8 | C7 | H30 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | H31 | 119.5° | 120.0° |
| C9 | C8 | H31 | 119.6° | 120.0° |
| C8 | C9 | C6 | 118.4° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C6 | C5 | H28 | 119.3° | 120.0° |
| C5 | C6 | C9 | 120.6° | 120.0° |
| C5 | C6 | H29 | 119.7° | 120.0° |
| C9 | C6 | H29 | 119.7° | 120.0° |
| C6 | C9 | C10 | 121.0° | 120.0° |
| C9 | C10 | C13 | 122.1° | 125.8° |
| C9 | C10 | O11 | 122.6° | 125.7° |
| C13 | C10 | O11 | 115.2° | 108.5° |
| C10 | C13 | C14 | 102.7° | 106.7° |
| C10 | C13 | H33 | 128.7° | 126.7° |
| C10 | O11 | C12 | 102.1° | 109.7° |
| C14 | C13 | H33 | 128.6° | 126.6° |
| C13 | C14 | C12 | 108.1° | 106.7° |
| C13 | C14 | C15 | 124.2° | 126.7° |
| O11 | C12 | C14 | 111.8° | 108.5° |
| O11 | C12 | H32 | 124.1° | 125.7° |
| C14 | C12 | H32 | 124.1° | 125.8° |
| C12 | C14 | C15 | 127.6° | 126.7° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C15 | C18 | 120.6° | 120.0° |
| C16 | C15 | C18 | 118.3° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H34 | 119.6° | 120.0° |
| C15 | C18 | C19 | 121.2° | 120.0° |
| C15 | C18 | H36 | 119.4° | 119.9° |
| C17 | C16 | H34 | 119.6° | 120.0° |
| C16 | C17 | C20 | 120.7° | 120.0° |
| C16 | C17 | H35 | 119.7° | 120.0° |
| C20 | C17 | H35 | 119.6° | 120.0° |
| C17 | C20 | C21 | 121.1° | 120.0° |
| C17 | C20 | C19 | 118.4° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C20 | C21 | N22 | 120.3° | 120.0° |
| C20 | C21 | N23 | 120.7° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C20 | C19 | H37 | 119.7° | 120.0° |
| N22 | C21 | N23 | 117.2° | 120.0° |
| C21 | N22 | H39 | 108.7° | 120.0° |
| C21 | N22 | H38 | 125.7° | 120.0° |
| C21 | N23 | H41 | 109.2° | 120.0° |
| H39 | N22 | H38 | 125.7° | 120.0° |
| C18 | C19 | H37 | 119.7° | 120.0° |
| C19 | C18 | H36 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | H24 | H25 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 176.1° | 180.0° |
| N1 | C2 | N3 | H27 | 180.0° | 0.1° |
| N1 | C2 | C4 | C7 | 14.2° | 180.0° |
| N1 | C2 | C4 | C5 | 166.2° | 0.3° |
| H24 | N1 | C2 | N3 | 180.0° | 180.0° |
| H24 | N1 | C2 | C4 | 3.9° | 0.1° |
| H25 | N1 | C2 | N3 | 0.0° | 0.2° |
| H25 | N1 | C2 | C4 | 176.1° | 179.8° |
| N3 | C2 | C4 | C7 | 161.8° | 0.0° |
| N3 | C2 | C4 | C5 | 17.8° | 179.7° |
| C4 | C2 | N3 | H27 | 3.9° | 179.9° |
| C2 | C4 | C7 | C5 | 179.6° | 179.7° |
| C2 | C4 | C7 | C8 | 177.3° | 180.0° |
| C2 | C4 | C7 | H30 | 2.8° | 0.1° |
| C2 | C4 | C5 | C6 | 179.8° | 179.8° |
| C2 | C4 | C5 | H28 | 0.2° | 0.3° |
| C4 | C7 | C8 | H30 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 2.9° | 0.0° |
| C4 | C7 | C8 | H31 | 177.1° | 180.0° |
| C7 | C4 | C5 | C6 | 0.5° | 0.5° |
| C7 | C4 | C5 | H28 | 179.5° | 180.0° |
| C5 | C4 | C7 | C8 | 2.4° | 0.3° |
| C5 | C4 | C7 | H30 | 177.6° | 179.7° |
| C4 | C5 | C6 | H28 | 180.0° | 179.5° |
| C4 | C5 | C6 | C9 | 3.0° | 0.5° |
| C4 | C5 | C6 | H29 | 177.0° | 179.7° |
| C7 | C8 | C9 | H31 | 180.0° | 180.0° |
| C7 | C8 | C9 | C6 | 0.4° | 0.0° |
| C7 | C8 | C9 | C10 | 177.0° | 180.0° |
| H30 | C7 | C8 | C9 | 177.1° | 180.0° |
| H30 | C7 | C8 | H31 | 2.9° | 0.0° |
| C8 | C9 | C6 | C5 | 2.5° | 0.2° |
| C8 | C9 | C6 | C10 | 176.6° | 180.0° |
| C8 | C9 | C6 | H29 | 177.6° | 179.9° |
| C8 | C9 | C10 | C13 | 171.5° | 140.2° |
| C8 | C9 | C10 | O11 | 11.2° | 40.0° |
| H31 | C8 | C9 | C6 | 179.6° | 180.0° |
| H31 | C8 | C9 | C10 | 3.0° | 0.0° |
| C5 | C6 | C9 | H29 | 180.0° | 179.8° |
| C5 | C6 | C9 | C10 | 174.1° | 179.8° |
| H28 | C5 | C6 | C9 | 177.0° | 180.0° |
| H28 | C5 | C6 | H29 | 3.0° | 0.2° |
| C6 | C9 | C10 | C13 | 12.0° | 39.7° |
| C6 | C9 | C10 | O11 | 165.3° | 140.1° |
| H29 | C6 | C9 | C10 | 5.9° | 0.0° |
| C9 | C10 | C13 | O11 | 177.4° | 179.8° |
| C9 | C10 | C13 | C14 | 176.1° | 179.9° |
| C9 | C10 | C13 | H33 | 3.9° | 0.1° |
| C9 | C10 | O11 | C12 | 174.8° | 180.0° |
| C10 | C13 | C14 | H33 | 180.0° | 179.7° |
| C13 | C10 | O11 | C12 | 2.6° | 0.1° |
| C10 | C13 | C14 | C12 | 0.6° | 0.3° |
| C10 | C13 | C14 | C15 | 177.6° | 179.8° |
| O11 | C10 | C13 | C14 | 1.3° | 0.3° |
| O11 | C10 | C13 | H33 | 178.7° | 180.0° |
| C10 | O11 | C12 | C14 | 2.9° | 0.1° |
| C10 | O11 | C12 | H32 | 177.1° | 180.0° |
| C13 | C14 | C12 | O11 | 2.3° | 0.2° |
| C13 | C14 | C12 | C15 | 178.1° | 179.8° |
| C13 | C14 | C12 | H32 | 177.7° | 179.8° |
| C13 | C14 | C15 | C16 | 175.3° | 39.9° |
| C13 | C14 | C15 | C18 | 5.8° | 139.8° |
| H33 | C13 | C14 | C12 | 179.4° | 179.9° |
| H33 | C13 | C14 | C15 | 2.4° | 0.1° |
| O11 | C12 | C14 | H32 | 180.0° | 179.9° |
| O11 | C12 | C14 | C15 | 175.8° | 179.9° |
| C12 | C14 | C15 | C16 | 6.9° | 140.3° |
| C12 | C14 | C15 | C18 | 172.0° | 40.0° |
| H32 | C12 | C14 | C15 | 4.2° | 0.0° |
| C14 | C15 | C16 | C18 | 178.9° | 179.7° |
| C14 | C15 | C16 | C17 | 179.8° | 179.8° |
| C14 | C15 | C16 | H34 | 0.1° | 0.3° |
| C14 | C15 | C18 | C19 | 178.3° | 180.0° |
| C14 | C15 | C18 | H36 | 1.7° | 0.1° |
| C15 | C16 | C17 | H34 | 180.0° | 179.5° |
| C15 | C16 | C17 | C20 | 1.6° | 0.5° |
| C15 | C16 | C17 | H35 | 178.4° | 179.7° |
| C16 | C15 | C18 | C19 | 0.6° | 0.3° |
| C16 | C15 | C18 | H36 | 179.4° | 179.7° |
| C18 | C15 | C16 | C17 | 1.2° | 0.5° |
| C18 | C15 | C16 | H34 | 178.8° | 179.9° |
| C15 | C18 | C19 | C20 | 2.2° | 0.0° |
| C15 | C18 | C19 | H36 | 180.0° | 180.0° |
| C15 | C18 | C19 | H37 | 177.8° | 179.9° |
| C16 | C17 | C20 | H35 | 180.0° | 179.8° |
| C16 | C17 | C20 | C21 | 179.4° | 179.8° |
| C16 | C17 | C20 | C19 | 0.1° | 0.2° |
| H34 | C16 | C17 | C20 | 178.4° | 180.0° |
| H34 | C16 | C17 | H35 | 1.6° | 0.2° |
| C17 | C20 | C21 | C19 | 179.3° | 180.0° |
| C17 | C20 | C21 | N22 | 158.8° | 0.0° |
| C17 | C20 | C21 | N23 | 5.7° | 180.0° |
| C17 | C20 | C19 | C18 | 1.8° | 0.0° |
| C17 | C20 | C19 | H37 | 178.2° | 180.0° |
| H35 | C17 | C20 | C21 | 0.6° | 0.0° |
| H35 | C17 | C20 | C19 | 179.9° | 180.0° |
| C20 | C21 | N22 | N23 | 165.0° | 179.9° |
| C20 | C21 | N22 | H39 | 180.0° | 0.1° |
| C20 | C21 | N22 | H38 | 0.0° | 180.0° |
| C20 | C21 | N23 | H41 | 8.1° | 180.0° |
| C21 | C20 | C19 | C18 | 177.6° | 180.0° |
| C21 | C20 | C19 | H37 | 2.4° | 0.1° |
| C19 | C20 | C21 | N22 | 21.8° | 180.0° |
| C19 | C20 | C21 | N23 | 173.7° | 0.1° |
| C20 | C19 | C18 | H37 | 180.0° | 179.9° |
| C20 | C19 | C18 | H36 | 177.8° | 180.0° |
| C21 | N22 | H39 | H38 | 180.0° | 180.0° |
| N22 | C21 | N23 | H41 | 173.0° | 0.0° |
| N23 | C21 | N22 | H39 | 15.0° | 180.0° |
| N23 | C21 | N22 | H38 | 165.0° | 0.0° |
| H37 | C19 | C18 | H36 | 2.2° | 0.0° |
