ZVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.30Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.35Å | |
| C4 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| N3 | C5 | sing | 1.39Å | 1.39Å | |
| C5 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| N5 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.39Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | N4 | sing | 1.46Å | 1.48Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | N6 | sing | 1.35Å | 1.39Å | |
| C13 | O1 | doub | 1.22Å | 1.24Å | |
| N6 | C14 | sing | 1.47Å | 1.42Å | |
| F2 | C15 | sing | 1.40Å | 1.37Å | |
| C15 | C14 | sing | 1.53Å | 1.57Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C18 | C16 | sing | 1.53Å | 1.56Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | O2 | sing | 1.43Å | 1.40Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 119.6° | 120.9° |
| F1 | C1 | C4 | 121.6° | 120.8° |
| C1 | C2 | N1 | 121.4° | 119.2° |
| C2 | C1 | C4 | 118.4° | 118.3° |
| C1 | C2 | H2 | 119.3° | 120.5° |
| C2 | N1 | C3 | 117.0° | 121.0° |
| N1 | C2 | H2 | 119.3° | 120.4° |
| C1 | C4 | N3 | 118.3° | 120.6° |
| C1 | C4 | N2 | 120.9° | 118.9° |
| N1 | C3 | N2 | 127.0° | 121.8° |
| N1 | C3 | H3 | 116.5° | 119.1° |
| C3 | N2 | C4 | 115.2° | 120.7° |
| N2 | C3 | H3 | 116.5° | 119.1° |
| N3 | C4 | N2 | 120.8° | 120.5° |
| C4 | N3 | C5 | 131.2° | 120.0° |
| C4 | N3 | HN3 | 114.4° | 120.0° |
| N3 | C5 | N5 | 117.5° | 119.5° |
| N3 | C5 | C6 | 119.2° | 119.5° |
| C5 | N3 | HN3 | 114.4° | 120.0° |
| N5 | C5 | C6 | 123.1° | 121.0° |
| C5 | N5 | C11 | 117.0° | 122.0° |
| C5 | C6 | C7 | 119.7° | 119.2° |
| C5 | C6 | H4 | 120.2° | 120.3° |
| N5 | C11 | C12 | 126.8° | 120.7° |
| N5 | C11 | H13 | 116.6° | 119.6° |
| C6 | C7 | C12 | 116.2° | 118.2° |
| C6 | C7 | N4 | 123.1° | 120.9° |
| C7 | C6 | H4 | 120.1° | 120.5° |
| C11 | C12 | C7 | 117.2° | 118.9° |
| C11 | C12 | C13 | 120.1° | 120.6° |
| C12 | C11 | H13 | 116.6° | 119.7° |
| C12 | C7 | N4 | 120.6° | 120.9° |
| C7 | C12 | C13 | 122.7° | 120.6° |
| C7 | N4 | C8 | 124.5° | 120.0° |
| C7 | N4 | H5 | 105.6° | 120.0° |
| C9 | C8 | N4 | 107.8° | 109.5° |
| C9 | C8 | C10 | 110.1° | 109.5° |
| C9 | C8 | H6 | 109.2° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| N4 | C8 | C10 | 110.8° | 109.5° |
| C8 | N4 | H5 | 105.6° | 120.0° |
| N4 | C8 | H6 | 109.8° | 109.5° |
| C10 | C8 | H6 | 109.1° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| C8 | C10 | H12 | 109.5° | 109.5° |
| C12 | C13 | N6 | 116.5° | 120.0° |
| C12 | C13 | O1 | 121.6° | 120.0° |
| N6 | C13 | O1 | 121.6° | 120.0° |
| C13 | N6 | C14 | 124.2° | 120.0° |
| C13 | N6 | H14 | 117.9° | 120.0° |
| N6 | C14 | C15 | 114.1° | 109.5° |
| N6 | C14 | H15 | 108.3° | 109.4° |
| N6 | C14 | H16 | 108.3° | 109.5° |
| C14 | N6 | H14 | 117.9° | 120.0° |
| F2 | C15 | C14 | 108.3° | 109.5° |
| F2 | C15 | C16 | 107.6° | 109.5° |
| F2 | C15 | H17 | 112.0° | 109.4° |
| C14 | C15 | C16 | 110.8° | 109.5° |
| C14 | C15 | H17 | 109.0° | 109.5° |
| C15 | C14 | H15 | 108.3° | 109.5° |
| C15 | C14 | H16 | 108.3° | 109.4° |
| C15 | C16 | C18 | 109.2° | 109.5° |
| C15 | C16 | C17 | 112.9° | 109.4° |
| C15 | C16 | O2 | 106.6° | 109.4° |
| C16 | C15 | H17 | 109.2° | 109.5° |
| C18 | C16 | C17 | 109.3° | 109.5° |
| C18 | C16 | O2 | 113.3° | 109.5° |
| C16 | C18 | H23 | 109.5° | 109.4° |
| C16 | C18 | H21 | 109.4° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C17 | C16 | O2 | 105.6° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H19 | 109.4° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | O2 | H24 | 109.5° | 114.0° |
| H23 | C18 | H21 | 109.5° | 109.5° |
| H23 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H20 | C17 | H19 | 109.5° | 109.5° |
| H20 | C17 | H18 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H9 | C9 | H8 | 109.5° | 109.5° |
| H9 | C9 | H7 | 109.5° | 109.5° |
| H8 | C9 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C4 | 172.5° | 180.0° |
| F1 | C1 | C2 | N1 | 174.5° | 180.0° |
| F1 | C1 | C4 | N3 | 5.3° | 0.0° |
| F1 | C1 | C4 | N2 | 177.4° | 179.7° |
| F1 | C1 | C2 | H2 | 5.5° | 0.0° |
| C1 | C2 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 1.9° | 0.2° |
| C2 | C1 | C4 | N3 | 177.7° | 180.0° |
| C2 | C1 | C4 | N2 | 5.1° | 0.3° |
| N1 | C2 | C1 | C4 | 2.0° | 0.0° |
| C2 | N1 | C3 | N2 | 3.1° | 0.2° |
| C2 | N1 | C3 | H3 | 176.9° | 179.7° |
| C1 | C4 | N2 | C3 | 4.0° | 0.3° |
| C1 | C4 | N3 | N2 | 177.3° | 179.7° |
| C1 | C4 | N3 | C5 | 164.4° | 175.2° |
| C1 | C4 | N3 | HN3 | 15.6° | 4.8° |
| C4 | C1 | C2 | H2 | 178.0° | 180.0° |
| N1 | C3 | N2 | H3 | 180.0° | 179.9° |
| N1 | C3 | N2 | C4 | 0.2° | 0.0° |
| C3 | N1 | C2 | H2 | 178.1° | 179.8° |
| C3 | N2 | C4 | N3 | 178.8° | 180.0° |
| C4 | N3 | C5 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C5 | N5 | 166.6° | 5.7° |
| C4 | N3 | C5 | C6 | 18.0° | 174.8° |
| N2 | C4 | N3 | C5 | 18.3° | 5.1° |
| N2 | C4 | N3 | HN3 | 161.7° | 174.9° |
| C4 | N2 | C3 | H3 | 179.8° | 179.9° |
| N3 | C5 | N5 | C6 | 175.2° | 179.5° |
| N3 | C5 | N5 | C11 | 175.3° | 180.0° |
| N3 | C5 | C6 | C7 | 174.4° | 179.7° |
| N3 | C5 | C6 | H4 | 5.6° | 0.2° |
| N5 | C5 | C6 | C7 | 0.7° | 0.2° |
| C5 | N5 | C11 | C12 | 0.7° | 0.5° |
| C5 | N5 | C11 | H13 | 179.3° | 179.7° |
| N5 | C5 | C6 | H4 | 179.3° | 179.7° |
| N5 | C5 | N3 | HN3 | 13.4° | 174.3° |
| C6 | C5 | N5 | C11 | 0.1° | 0.5° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C12 | 1.0° | 0.0° |
| C5 | C6 | C7 | N4 | 178.1° | 179.9° |
| C6 | C5 | N3 | HN3 | 162.0° | 5.2° |
| N5 | C11 | C12 | H13 | 180.0° | 179.8° |
| N5 | C11 | C12 | C7 | 0.4° | 0.3° |
| N5 | C11 | C12 | C13 | 179.5° | 179.7° |
| C6 | C7 | C12 | C11 | 0.4° | 0.0° |
| C6 | C7 | C12 | N4 | 179.1° | 179.9° |
| C6 | C7 | N4 | C8 | 3.1° | 5.6° |
| C6 | C7 | C12 | C13 | 178.6° | 180.0° |
| C6 | C7 | N4 | H5 | 118.9° | 174.4° |
| C11 | C12 | C7 | C13 | 179.1° | 180.0° |
| C11 | C12 | C7 | N4 | 178.7° | 179.9° |
| C11 | C12 | C13 | N6 | 28.8° | 5.5° |
| C11 | C12 | C13 | O1 | 157.1° | 174.2° |
| C12 | C7 | N4 | C8 | 175.9° | 174.5° |
| C7 | C12 | C13 | N6 | 152.1° | 174.5° |
| C7 | C12 | C13 | O1 | 21.9° | 5.8° |
| C7 | C12 | C11 | H13 | 179.6° | 180.0° |
| C12 | C7 | N4 | H5 | 62.0° | 5.5° |
| C12 | C7 | C6 | H4 | 179.0° | 180.0° |
| C7 | N4 | C8 | C9 | 77.6° | 85.0° |
| C7 | N4 | C8 | H5 | 122.1° | 180.0° |
| C7 | N4 | C8 | C10 | 161.9° | 155.0° |
| N4 | C7 | C12 | C13 | 2.2° | 0.1° |
| C7 | N4 | C8 | H6 | 41.3° | 35.0° |
| N4 | C7 | C6 | H4 | 1.9° | 0.0° |
| C9 | C8 | N4 | C10 | 120.5° | 120.0° |
| C9 | C8 | N4 | H6 | 118.8° | 120.0° |
| C9 | C8 | C10 | H6 | 119.8° | 120.0° |
| C9 | C8 | N4 | H5 | 44.5° | 95.0° |
| C9 | C8 | C10 | H10 | 180.0° | 60.0° |
| C9 | C8 | C10 | H11 | 60.0° | 180.0° |
| C9 | C8 | C10 | H12 | 60.0° | 60.0° |
| C8 | C9 | H9 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | H7 | 120.0° | 120.0° |
| C8 | C9 | H8 | H7 | 120.0° | 120.0° |
| N4 | C8 | C10 | H6 | 121.1° | 120.0° |
| N4 | C8 | C10 | H10 | 60.9° | 180.0° |
| N4 | C8 | C10 | H11 | 179.1° | 60.0° |
| N4 | C8 | C10 | H12 | 59.1° | 60.0° |
| N4 | C8 | C9 | H9 | 180.0° | 60.0° |
| N4 | C8 | C9 | H8 | 60.0° | 180.0° |
| N4 | C8 | C9 | H7 | 60.0° | 60.0° |
| C10 | C8 | N4 | H5 | 76.0° | 25.0° |
| C8 | C10 | H10 | H11 | 120.0° | 120.1° |
| C8 | C10 | H10 | H12 | 120.0° | 120.0° |
| C8 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C8 | C9 | H9 | 59.1° | 180.0° |
| C10 | C8 | C9 | H8 | 179.1° | 60.0° |
| C10 | C8 | C9 | H7 | 61.0° | 60.0° |
| C12 | C13 | N6 | O1 | 174.1° | 179.7° |
| C12 | C13 | N6 | C14 | 176.4° | 179.7° |
| C13 | C12 | C11 | H13 | 0.5° | 0.0° |
| C12 | C13 | N6 | H14 | 3.6° | 0.3° |
| C13 | N6 | C14 | H14 | 180.0° | 180.0° |
| C13 | N6 | C14 | C15 | 96.0° | 180.0° |
| C13 | N6 | C14 | H15 | 24.6° | 60.0° |
| C13 | N6 | C14 | H16 | 143.3° | 60.0° |
| O1 | C13 | N6 | C14 | 9.6° | 0.0° |
| O1 | C13 | N6 | H14 | 170.4° | 180.0° |
| N6 | C14 | C15 | F2 | 56.8° | 60.0° |
| N6 | C14 | C15 | H15 | 120.7° | 120.0° |
| N6 | C14 | C15 | H16 | 120.7° | 120.0° |
| N6 | C14 | C15 | C16 | 174.6° | 180.0° |
| N6 | C14 | C15 | H17 | 65.2° | 60.0° |
| N6 | C14 | H15 | H16 | 117.9° | 120.0° |
| F2 | C15 | C14 | C16 | 117.8° | 120.0° |
| F2 | C15 | C14 | H17 | 122.0° | 119.9° |
| F2 | C15 | C16 | H17 | 121.8° | 119.9° |
| F2 | C15 | C16 | C18 | 72.9° | 55.0° |
| F2 | C15 | C16 | C17 | 165.2° | 65.1° |
| F2 | C15 | C16 | O2 | 49.8° | 175.0° |
| F2 | C15 | C14 | H15 | 63.9° | 179.9° |
| F2 | C15 | C14 | H16 | 177.5° | 60.0° |
| C14 | C15 | C16 | H17 | 120.1° | 120.0° |
| C14 | C15 | C16 | C18 | 168.9° | 175.0° |
| C14 | C15 | C16 | C17 | 47.0° | 55.0° |
| C14 | C15 | C16 | O2 | 68.4° | 65.0° |
| C15 | C14 | H15 | H16 | 117.9° | 120.0° |
| C15 | C14 | N6 | H14 | 84.0° | 0.0° |
| C15 | C16 | C18 | C17 | 123.9° | 120.0° |
| C15 | C16 | C18 | O2 | 118.6° | 120.0° |
| C15 | C16 | C17 | O2 | 116.0° | 120.0° |
| C15 | C16 | C18 | H23 | 180.0° | 180.0° |
| C15 | C16 | C18 | H21 | 60.0° | 60.0° |
| C15 | C16 | C18 | H22 | 60.0° | 60.1° |
| C15 | C16 | C17 | H20 | 180.0° | 60.1° |
| C15 | C16 | C17 | H19 | 60.0° | 60.0° |
| C15 | C16 | C17 | H18 | 60.0° | 180.0° |
| C15 | C16 | O2 | H24 | 180.0° | 60.0° |
| C16 | C15 | C14 | H15 | 53.9° | 60.0° |
| C16 | C15 | C14 | H16 | 64.7° | 60.0° |
| C18 | C16 | C17 | O2 | 122.2° | 120.0° |
| C16 | C18 | H23 | H21 | 120.0° | 120.0° |
| C16 | C18 | H23 | H22 | 120.0° | 120.0° |
| C16 | C18 | H21 | H22 | 120.0° | 120.0° |
| C18 | C16 | C17 | H20 | 58.2° | 60.0° |
| C18 | C16 | C17 | H19 | 178.3° | 180.0° |
| C18 | C16 | C17 | H18 | 61.8° | 60.0° |
| C18 | C16 | C15 | H17 | 48.8° | 65.0° |
| C18 | C16 | O2 | H24 | 59.9° | 60.0° |
| C17 | C16 | C18 | H23 | 56.1° | 60.0° |
| C17 | C16 | C18 | H21 | 64.0° | 180.0° |
| C17 | C16 | C18 | H22 | 176.1° | 60.0° |
| C16 | C17 | H20 | H19 | 120.0° | 120.0° |
| C16 | C17 | H20 | H18 | 120.0° | 120.0° |
| C16 | C17 | H19 | H18 | 120.0° | 120.0° |
| C17 | C16 | C15 | H17 | 73.0° | 175.0° |
| C17 | C16 | O2 | H24 | 59.8° | 179.9° |
| O2 | C16 | C18 | H23 | 61.4° | 60.0° |
| O2 | C16 | C18 | H21 | 178.6° | 60.0° |
| O2 | C16 | C18 | H22 | 58.6° | 180.0° |
| O2 | C16 | C17 | H20 | 64.0° | 180.0° |
| O2 | C16 | C17 | H19 | 56.0° | 60.0° |
| O2 | C16 | C17 | H18 | 176.0° | 60.0° |
| O2 | C16 | C15 | H17 | 171.5° | 55.0° |
| H23 | C18 | H21 | H22 | 120.0° | 120.0° |
| H20 | C17 | H19 | H18 | 120.0° | 120.0° |
| H17 | C15 | C14 | H15 | 174.1° | 60.0° |
| H17 | C15 | C14 | H16 | 55.5° | 179.9° |
| H15 | C14 | N6 | H14 | 155.3° | 120.0° |
| H16 | C14 | N6 | H14 | 36.7° | 120.0° |
| H5 | N4 | C8 | H6 | 163.3° | 145.0° |
| H6 | C8 | C10 | H10 | 60.2° | 60.0° |
| H6 | C8 | C10 | H11 | 59.8° | 60.0° |
| H6 | C8 | C10 | H12 | 179.8° | 180.0° |
| H6 | C8 | C9 | H9 | 60.7° | 60.0° |
| H6 | C8 | C9 | H8 | 59.3° | 60.0° |
| H6 | C8 | C9 | H7 | 179.2° | 180.0° |
| H10 | C10 | H11 | H12 | 120.0° | 119.9° |
| H9 | C9 | H8 | H7 | 120.0° | 120.0° |
