ZOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| F1 | C11 | sing | 1.40Å | 1.35Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.37Å | 1.36Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.52Å | 1.54Å | |
| F2 | C11 | sing | 1.40Å | 1.36Å | |
| N2 | C3 | sing | 1.47Å | 1.49Å | |
| N2 | C4 | doub | 1.30Å | 1.30Å | |
| O2 | C8 | sing | 1.36Å | 1.38Å | |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| C3 | C5 | sing | 1.51Å | 1.55Å | |
| C3 | C12 | sing | 1.51Å | 1.53Å | |
| F3 | C22 | sing | 1.40Å | 1.37Å | |
| N3 | C4 | sing | 1.37Å | 1.37Å | |
| F4 | C15 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | trip | 1.17Å | 1.20Å | |
| C19 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.9° | 124.7° |
| C1 | N1 | C4 | 128.1° | 124.6° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| N1 | C1 | H1B | 109.5° | 109.4° |
| F1 | C11 | F2 | 107.7° | 109.5° |
| F1 | C11 | O2 | 108.7° | 109.5° |
| F1 | C11 | H11 | 110.2° | 109.5° |
| C2 | N1 | C4 | 109.0° | 110.7° |
| N1 | C2 | O1 | 127.5° | 127.4° |
| N1 | C2 | C3 | 106.6° | 105.1° |
| N1 | C4 | N2 | 114.6° | 112.8° |
| N1 | C4 | N3 | 123.7° | 123.6° |
| O1 | C2 | C3 | 125.9° | 127.5° |
| C2 | C3 | N2 | 101.6° | 103.9° |
| C2 | C3 | C5 | 114.3° | 110.5° |
| C2 | C3 | C12 | 106.6° | 110.6° |
| F2 | C11 | O2 | 106.7° | 109.5° |
| F2 | C11 | H11 | 112.2° | 109.5° |
| C3 | N2 | C4 | 108.2° | 107.5° |
| N2 | C3 | C5 | 111.8° | 110.5° |
| N2 | C3 | C12 | 112.5° | 110.6° |
| N2 | C4 | N3 | 121.8° | 123.6° |
| C8 | O2 | C11 | 116.2° | 117.0° |
| O2 | C8 | C7 | 115.3° | 120.1° |
| O2 | C8 | C9 | 125.7° | 120.0° |
| O2 | C11 | H11 | 111.2° | 109.4° |
| C5 | C3 | C12 | 109.8° | 110.6° |
| C3 | C5 | C6 | 124.5° | 119.9° |
| C3 | C5 | C10 | 117.4° | 119.9° |
| C3 | C12 | C13 | 121.8° | 119.9° |
| C3 | C12 | C17 | 119.6° | 119.9° |
| F3 | C22 | C21 | 107.3° | 109.5° |
| F3 | C22 | H22 | 110.2° | 109.5° |
| F3 | C22 | H22A | 110.2° | 109.4° |
| C4 | N3 | HN3 | 120.0° | 120.0° |
| C4 | N3 | HN3A | 120.0° | 120.0° |
| F4 | C15 | C14 | 118.6° | 120.1° |
| F4 | C15 | C16 | 120.4° | 120.1° |
| C6 | C5 | C10 | 118.1° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C5 | C10 | C9 | 121.2° | 120.0° |
| C5 | C10 | H10 | 119.4° | 120.1° |
| C6 | C7 | C8 | 120.9° | 119.9° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| C7 | C8 | C9 | 119.0° | 119.9° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.2° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.1° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C13 | C12 | C17 | 118.6° | 120.2° |
| C12 | C13 | C14 | 121.3° | 120.3° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C12 | C17 | C16 | 120.1° | 119.9° |
| C12 | C17 | H17 | 120.0° | 120.0° |
| C13 | C14 | C15 | 118.9° | 120.1° |
| C14 | C13 | H13 | 119.3° | 119.8° |
| C13 | C14 | H14 | 120.6° | 120.0° |
| C14 | C15 | C16 | 121.0° | 119.8° |
| C15 | C14 | H14 | 120.5° | 119.9° |
| C15 | C16 | C17 | 120.1° | 119.7° |
| C15 | C16 | C18 | 120.2° | 120.1° |
| C17 | C16 | C18 | 119.7° | 120.2° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| C16 | C18 | C19 | 178.9° | 179.9° |
| C18 | C19 | C20 | 179.3° | 179.9° |
| C19 | C20 | C21 | 111.1° | 109.4° |
| C19 | C20 | H20 | 108.9° | 109.4° |
| C19 | C20 | H20A | 108.9° | 109.5° |
| C20 | C21 | C22 | 110.5° | 109.5° |
| C21 | C20 | H20 | 108.9° | 109.4° |
| C21 | C20 | H20A | 108.9° | 109.5° |
| C20 | C21 | H21 | 109.1° | 109.4° |
| C20 | C21 | H21A | 109.1° | 109.5° |
| C22 | C21 | H21 | 109.1° | 109.4° |
| C22 | C21 | H21A | 109.2° | 109.5° |
| C21 | C22 | H22 | 110.2° | 109.5° |
| C21 | C22 | H22A | 110.2° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| HN3 | N3 | HN3A | 120.0° | 120.0° |
| H20 | C20 | H20A | 110.0° | 109.5° |
| H21 | C21 | H21A | 109.8° | 109.5° |
| H22 | C22 | H22A | 108.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C4 | 179.2° | 179.7° |
| C1 | N1 | C2 | O1 | 2.3° | 0.1° |
| C1 | N1 | C2 | C3 | 179.4° | 180.0° |
| C1 | N1 | C4 | N2 | 179.9° | 179.8° |
| C1 | N1 | C4 | N3 | 0.7° | 0.0° |
| N1 | C1 | H1 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1B | 120.0° | 119.9° |
| N1 | C1 | H1A | H1B | 120.0° | 120.0° |
| F1 | C11 | F2 | O2 | 116.6° | 120.0° |
| F1 | C11 | F2 | H11 | 121.5° | 120.0° |
| F1 | C11 | O2 | C8 | 155.1° | 60.0° |
| F1 | C11 | O2 | H11 | 121.5° | 119.9° |
| N1 | C2 | O1 | C3 | 176.6° | 179.9° |
| N1 | C2 | C3 | N2 | 1.2° | 0.0° |
| C2 | N1 | C4 | N2 | 1.0° | 0.5° |
| N1 | C2 | C3 | C5 | 121.9° | 118.6° |
| N1 | C2 | C3 | C12 | 116.7° | 118.6° |
| C2 | N1 | C4 | N3 | 178.4° | 179.8° |
| C2 | N1 | C1 | H1 | 180.0° | 89.9° |
| C2 | N1 | C1 | H1A | 60.0° | 150.0° |
| C2 | N1 | C1 | H1B | 60.0° | 30.0° |
| C4 | N1 | C2 | O1 | 178.5° | 179.7° |
| C4 | N1 | C2 | C3 | 1.4° | 0.2° |
| N1 | C4 | N2 | C3 | 0.1° | 0.5° |
| N1 | C4 | N2 | N3 | 179.4° | 179.7° |
| C4 | N1 | C1 | H1 | 1.0° | 90.3° |
| C4 | N1 | C1 | H1A | 121.0° | 29.7° |
| C4 | N1 | C1 | H1B | 119.0° | 149.7° |
| N1 | C4 | N3 | HN3 | 179.4° | 0.1° |
| N1 | C4 | N3 | HN3A | 0.6° | 180.0° |
| O1 | C2 | C3 | N2 | 178.4° | 180.0° |
| O1 | C2 | C3 | C5 | 61.0° | 61.5° |
| O1 | C2 | C3 | C12 | 60.5° | 61.3° |
| C2 | C3 | N2 | C5 | 122.3° | 118.5° |
| C2 | C3 | N2 | C12 | 113.6° | 118.6° |
| C2 | C3 | N2 | C4 | 0.7° | 0.3° |
| C2 | C3 | C5 | C12 | 119.7° | 122.8° |
| C2 | C3 | C5 | C6 | 20.4° | 130.1° |
| C2 | C3 | C5 | C10 | 160.1° | 49.6° |
| C2 | C3 | C12 | C13 | 99.0° | 49.7° |
| C2 | C3 | C12 | C17 | 78.0° | 130.0° |
| F2 | C11 | O2 | C8 | 89.0° | 60.0° |
| F2 | C11 | O2 | H11 | 122.6° | 120.0° |
| N2 | C3 | C5 | C12 | 125.5° | 122.8° |
| C3 | N2 | C4 | N3 | 179.3° | 179.8° |
| N2 | C3 | C5 | C6 | 135.1° | 15.7° |
| N2 | C3 | C5 | C10 | 45.3° | 164.1° |
| N2 | C3 | C12 | C13 | 150.4° | 164.2° |
| N2 | C3 | C12 | C17 | 32.6° | 15.5° |
| C4 | N2 | C3 | C5 | 123.0° | 118.9° |
| C4 | N2 | C3 | C12 | 112.9° | 118.3° |
| N2 | C4 | N3 | HN3 | 0.0° | 179.8° |
| N2 | C4 | N3 | HN3A | 180.0° | 0.3° |
| O2 | C8 | C7 | C6 | 179.9° | 180.0° |
| O2 | C8 | C7 | C9 | 179.9° | 179.9° |
| O2 | C8 | C9 | C10 | 179.8° | 179.7° |
| O2 | C8 | C7 | H7 | 0.1° | 0.1° |
| O2 | C8 | C9 | H9 | 0.2° | 0.1° |
| C8 | O2 | C11 | H11 | 33.5° | 180.0° |
| C11 | O2 | C8 | C7 | 151.1° | 180.0° |
| C11 | O2 | C8 | C9 | 28.9° | 0.1° |
| C3 | C5 | C6 | C10 | 179.6° | 179.8° |
| C3 | C5 | C6 | C7 | 179.2° | 179.9° |
| C3 | C5 | C10 | C9 | 179.0° | 179.7° |
| C5 | C3 | C12 | C13 | 25.3° | 73.0° |
| C5 | C3 | C12 | C17 | 157.7° | 107.3° |
| C3 | C5 | C6 | H6 | 0.8° | 0.0° |
| C3 | C5 | C10 | H10 | 1.0° | 0.1° |
| C12 | C3 | C5 | C6 | 99.3° | 107.1° |
| C12 | C3 | C5 | C10 | 80.3° | 73.1° |
| C3 | C12 | C13 | C17 | 177.0° | 179.7° |
| C3 | C12 | C13 | C14 | 178.0° | 180.0° |
| C3 | C12 | C17 | C16 | 177.9° | 179.7° |
| C3 | C12 | C13 | H13 | 2.0° | 0.0° |
| C3 | C12 | C17 | H17 | 2.0° | 0.1° |
| F3 | C22 | C21 | C20 | 24.1° | 180.0° |
| F3 | C22 | C21 | H22 | 120.0° | 120.0° |
| F3 | C22 | C21 | H22A | 120.0° | 120.0° |
| F3 | C22 | C21 | H21 | 95.9° | 60.0° |
| F3 | C22 | C21 | H21A | 144.1° | 60.0° |
| F3 | C22 | H22 | H22A | 120.9° | 120.0° |
| C4 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| F4 | C15 | C14 | C13 | 179.8° | 180.0° |
| F4 | C15 | C14 | C16 | 179.6° | 180.0° |
| F4 | C15 | C16 | C17 | 179.9° | 179.7° |
| F4 | C15 | C16 | C18 | 0.5° | 0.1° |
| F4 | C15 | C14 | H14 | 0.2° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C10 | C9 | 0.7° | 0.6° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C10 | H10 | 179.4° | 179.7° |
| C10 | C5 | C6 | C7 | 0.4° | 0.3° |
| C5 | C10 | C9 | C8 | 0.5° | 0.6° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C5 | C6 | H6 | 179.6° | 179.8° |
| C5 | C10 | C9 | H9 | 179.4° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | C7 | C6 | H6 | 179.9° | 179.9° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C17 | C16 | 0.8° | 0.6° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C13 | C12 | C17 | H17 | 179.1° | 179.8° |
| C17 | C12 | C13 | C14 | 1.0° | 0.3° |
| C12 | C17 | C16 | C15 | 0.2° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | C18 | 179.4° | 179.7° |
| C17 | C12 | C13 | H13 | 179.1° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | C16 | C18 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 179.6° | 179.7° |
| C15 | C16 | C18 | C19 | 9.2° | 136.2° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 179.8° |
| C17 | C16 | C18 | C19 | 170.3° | 44.1° |
| C16 | C18 | C19 | C20 | 134.2° | 174.2° |
| C18 | C16 | C17 | H17 | 0.6° | 0.1° |
| C18 | C19 | C20 | C21 | 0.8° | 130.3° |
| C18 | C19 | C20 | H20 | 119.2° | 109.8° |
| C18 | C19 | C20 | H20A | 120.8° | 10.3° |
| C19 | C20 | C21 | H20 | 120.0° | 119.9° |
| C19 | C20 | C21 | H20A | 120.0° | 120.1° |
| C19 | C20 | C21 | C22 | 79.1° | 180.0° |
| C19 | C20 | H20 | H20A | 119.3° | 120.1° |
| C19 | C20 | C21 | H21 | 160.9° | 60.1° |
| C19 | C20 | C21 | H21A | 40.9° | 59.9° |
| C20 | C21 | C22 | H21 | 120.0° | 119.9° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C21 | C20 | H20 | H20A | 119.3° | 120.0° |
| C20 | C21 | H21 | H21A | 119.6° | 120.0° |
| C20 | C21 | C22 | H22 | 95.9° | 60.0° |
| C20 | C21 | C22 | H22A | 144.1° | 60.0° |
| C22 | C21 | C20 | H20 | 40.9° | 60.1° |
| C22 | C21 | C20 | H20A | 160.9° | 60.0° |
| C22 | C21 | H21 | H21A | 119.6° | 120.0° |
| C21 | C22 | H22 | H22A | 120.9° | 120.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 79.1° | NaN° |
| H20 | C20 | C21 | H21A | 161.0° | 60.0° |
| H20A | C20 | C21 | H21 | 40.9° | 60.0° |
| H20A | C20 | C21 | H21A | 79.1° | 180.0° |
| H21 | C21 | C22 | H22 | 144.1° | 59.9° |
| H21 | C21 | C22 | H22A | 24.1° | 180.0° |
| H21A | C21 | C22 | H22 | 24.1° | 180.0° |
| H21A | C21 | C22 | H22A | 95.9° | 60.0° |
