ZVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C13 | doub | 1.32Å | 1.38Å | Aromatic |
| N5 | C7 | sing | 1.33Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.39Å | 1.41Å | |
| C6 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C5 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | N6 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C3 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C15 | sing | 1.35Å | 1.39Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.43Å | 1.39Å | |
| C14 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C15 | O | doub | 1.22Å | 1.25Å | |
| C8 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.52Å | |
| C | N | trip | 1.14Å | 1.14Å | |
| C9 | N4 | sing | 1.39Å | 1.37Å | |
| O1 | C18 | sing | 1.43Å | 1.45Å | |
| N4 | C10 | sing | 1.46Å | 1.49Å | |
| C18 | C17 | sing | 1.53Å | 1.60Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C17 | F | sing | 1.40Å | 1.40Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N5 | C7 | 115.8° | 122.0° |
| N5 | C13 | C14 | 125.0° | 120.7° |
| N5 | C13 | H1 | 117.5° | 119.6° |
| N5 | C7 | N3 | 115.7° | 119.4° |
| N5 | C7 | C8 | 124.3° | 121.1° |
| C13 | C14 | C15 | 120.2° | 120.6° |
| C13 | C14 | C9 | 118.1° | 118.8° |
| C14 | C13 | H1 | 117.5° | 119.6° |
| N3 | N2 | C6 | 108.2° | 110.1° |
| N2 | N3 | C5 | 109.5° | 109.2° |
| N2 | N3 | C7 | 119.1° | 125.4° |
| N2 | C6 | C4 | 110.1° | 107.7° |
| N2 | C6 | H23 | 125.0° | 126.1° |
| C5 | N3 | C7 | 130.5° | 125.4° |
| N3 | C5 | N1 | 130.5° | 133.3° |
| N3 | C5 | C4 | 106.3° | 106.5° |
| N3 | C7 | C8 | 120.0° | 119.5° |
| C6 | C4 | C5 | 106.0° | 106.5° |
| C6 | C4 | C3 | 135.1° | 134.1° |
| C4 | C6 | H23 | 125.0° | 126.2° |
| N1 | C5 | C4 | 123.2° | 120.3° |
| C5 | N1 | C2 | 116.6° | 121.9° |
| C5 | C4 | C3 | 118.8° | 119.4° |
| C7 | C8 | C9 | 118.2° | 119.1° |
| C7 | C8 | H21 | 120.9° | 120.5° |
| N1 | C2 | C1 | 122.3° | 121.3° |
| N1 | C2 | H22 | 118.8° | 119.3° |
| C4 | C3 | C1 | 118.4° | 117.9° |
| C4 | C3 | H24 | 120.8° | 121.0° |
| C2 | C1 | C3 | 120.6° | 119.2° |
| C2 | C1 | C | 120.3° | 120.4° |
| C1 | C2 | H22 | 118.9° | 119.3° |
| N6 | C16 | C17 | 116.4° | 109.5° |
| C16 | N6 | C15 | 121.6° | 120.0° |
| N6 | C16 | H3 | 107.7° | 109.4° |
| N6 | C16 | H4 | 107.7° | 109.5° |
| C16 | N6 | H18 | 119.2° | 120.0° |
| C16 | C17 | C18 | 113.5° | 109.5° |
| C16 | C17 | F | 105.9° | 109.5° |
| C16 | C17 | H2 | 108.8° | 109.5° |
| C17 | C16 | H3 | 107.7° | 109.4° |
| C17 | C16 | H4 | 107.7° | 109.5° |
| C3 | C1 | C | 119.0° | 120.4° |
| C1 | C3 | H24 | 120.8° | 121.1° |
| N6 | C15 | C14 | 117.7° | 120.0° |
| N6 | C15 | O | 121.1° | 120.0° |
| C15 | N6 | H18 | 119.2° | 120.0° |
| C12 | C10 | N4 | 111.9° | 109.4° |
| C12 | C10 | C11 | 112.4° | 109.5° |
| C10 | C12 | H14 | 109.5° | 109.5° |
| C10 | C12 | H15 | 109.4° | 109.5° |
| C10 | C12 | H16 | 109.4° | 109.5° |
| C12 | C10 | H20 | 107.5° | 109.5° |
| C1 | C | N | 178.1° | 180.0° |
| C15 | C14 | C9 | 121.5° | 120.6° |
| C14 | C15 | O | 121.2° | 120.0° |
| C14 | C9 | C8 | 118.6° | 118.2° |
| C14 | C9 | N4 | 118.9° | 120.9° |
| C8 | C9 | N4 | 122.4° | 120.9° |
| C9 | C8 | H21 | 120.9° | 120.4° |
| C20 | C18 | O1 | 107.4° | 109.5° |
| C20 | C18 | C17 | 110.8° | 109.5° |
| C20 | C18 | C19 | 110.1° | 109.4° |
| C18 | C20 | H8 | 109.5° | 109.4° |
| C18 | C20 | H9 | 109.5° | 109.5° |
| C18 | C20 | H10 | 109.4° | 109.5° |
| C9 | N4 | C10 | 126.7° | 120.0° |
| C9 | N4 | H19 | 105.0° | 120.0° |
| O1 | C18 | C17 | 105.7° | 109.5° |
| O1 | C18 | C19 | 108.0° | 109.5° |
| C18 | O1 | H17 | 109.5° | 114.0° |
| N4 | C10 | C11 | 109.4° | 109.4° |
| C10 | N4 | H19 | 105.0° | 120.1° |
| N4 | C10 | H20 | 107.9° | 109.5° |
| C17 | C18 | C19 | 114.5° | 109.5° |
| C18 | C17 | F | 109.3° | 109.4° |
| C18 | C17 | H2 | 108.3° | 109.5° |
| C18 | C19 | H5 | 109.5° | 109.5° |
| C18 | C19 | H6 | 109.5° | 109.5° |
| C18 | C19 | H7 | 109.5° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H12 | 109.4° | 109.4° |
| C10 | C11 | H13 | 109.4° | 109.5° |
| C11 | C10 | H20 | 107.5° | 109.5° |
| F | C17 | H2 | 110.9° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.4° | 109.5° |
| H5 | C19 | H7 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.4° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.4° |
| H11 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | N5 | C7 | N3 | 176.3° | 180.0° |
| C13 | N5 | C7 | C8 | 1.5° | 0.5° |
| N5 | C13 | C14 | C15 | 175.1° | 179.7° |
| N5 | C13 | C14 | C9 | 0.5° | 0.3° |
| C7 | N5 | C13 | C14 | 0.3° | 0.5° |
| N5 | C7 | N3 | N2 | 20.9° | 154.7° |
| N5 | C7 | N3 | C5 | 171.3° | 25.0° |
| N5 | C7 | N3 | C8 | 177.9° | 179.5° |
| N5 | C7 | C8 | C9 | 1.9° | 0.3° |
| C7 | N5 | C13 | H1 | 179.7° | 179.8° |
| N5 | C7 | C8 | H21 | 178.1° | 179.8° |
| C13 | C14 | C15 | N6 | 13.5° | 5.8° |
| C13 | C14 | C15 | C9 | 174.4° | 180.0° |
| C13 | C14 | C15 | O | 167.2° | 174.2° |
| C13 | C14 | C9 | C8 | 0.1° | 0.0° |
| C13 | C14 | C9 | N4 | 177.5° | 179.9° |
| N2 | N3 | C5 | C7 | 168.7° | 179.7° |
| N3 | N2 | C6 | C4 | 0.2° | 0.2° |
| N2 | N3 | C5 | N1 | 179.3° | 179.8° |
| N2 | N3 | C5 | C4 | 1.3° | 0.2° |
| N2 | N3 | C7 | C8 | 157.0° | 25.8° |
| N3 | N2 | C6 | H23 | 179.8° | 180.0° |
| C6 | N2 | N3 | C5 | 1.0° | 0.0° |
| C6 | N2 | N3 | C7 | 169.2° | 179.7° |
| N2 | C6 | C4 | H23 | 180.0° | 179.8° |
| N2 | C6 | C4 | C5 | 0.6° | 0.4° |
| N2 | C6 | C4 | C3 | 177.2° | 179.9° |
| N3 | C5 | C4 | C6 | 1.2° | 0.4° |
| N3 | C5 | N1 | C4 | 179.3° | 180.0° |
| C5 | N3 | C7 | C8 | 10.8° | 154.5° |
| N3 | C5 | N1 | C2 | 178.6° | 180.0° |
| N3 | C5 | C4 | C3 | 177.1° | 180.0° |
| C7 | N3 | C5 | N1 | 12.0° | 0.1° |
| C7 | N3 | C5 | C4 | 167.4° | 180.0° |
| N3 | C7 | C8 | C9 | 175.8° | 179.8° |
| N3 | C7 | C8 | H21 | 4.2° | 0.3° |
| C6 | C4 | C5 | N1 | 179.4° | 179.7° |
| C6 | C4 | C5 | C3 | 178.3° | 179.6° |
| C6 | C4 | C3 | C1 | 179.1° | 179.6° |
| C6 | C4 | C3 | H24 | 0.9° | 0.5° |
| N1 | C5 | C4 | C3 | 2.3° | 0.0° |
| C5 | N1 | C2 | C1 | 1.6° | 0.0° |
| C5 | N1 | C2 | H22 | 178.3° | 180.0° |
| C4 | C5 | N1 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | C1 | 1.5° | 0.0° |
| C5 | C4 | C6 | H23 | 179.4° | 179.9° |
| C5 | C4 | C3 | H24 | 178.5° | 180.0° |
| C7 | C8 | C9 | C14 | 1.0° | 0.0° |
| C7 | C8 | C9 | H21 | 180.0° | 180.0° |
| C7 | C8 | C9 | N4 | 178.5° | 179.9° |
| N1 | C2 | C1 | H22 | 180.0° | 180.0° |
| N1 | C2 | C1 | C3 | 2.5° | 0.0° |
| N1 | C2 | C1 | C | 173.1° | 180.0° |
| C4 | C3 | C1 | C2 | 0.8° | 0.0° |
| C4 | C3 | C1 | H24 | 180.0° | 179.9° |
| C4 | C3 | C1 | C | 174.8° | 180.0° |
| C3 | C4 | C6 | H23 | 2.8° | 0.3° |
| C2 | C1 | C3 | C | 175.6° | 180.0° |
| C2 | C1 | C | N | 164.5° | 140.3° |
| C2 | C1 | C3 | H24 | 179.2° | 180.0° |
| N6 | C16 | C17 | H3 | 121.0° | 119.9° |
| N6 | C16 | C17 | H4 | 121.0° | 120.1° |
| C16 | N6 | C15 | H18 | 180.0° | 179.9° |
| C16 | N6 | C15 | C14 | 176.6° | 180.0° |
| C16 | N6 | C15 | O | 4.2° | 0.0° |
| N6 | C16 | C17 | C18 | 174.0° | 180.0° |
| N6 | C16 | C17 | F | 66.0° | 60.1° |
| N6 | C16 | C17 | H2 | 53.3° | 59.9° |
| N6 | C16 | H3 | H4 | 116.8° | 120.0° |
| C17 | C16 | N6 | C15 | 93.5° | 180.0° |
| C16 | C17 | C18 | C20 | 60.5° | 55.0° |
| C16 | C17 | C18 | O1 | 55.5° | 65.0° |
| C16 | C17 | C18 | F | 118.0° | 120.0° |
| C16 | C17 | C18 | H2 | 121.0° | 120.0° |
| C16 | C17 | C18 | C19 | 174.2° | 175.0° |
| C16 | C17 | F | H2 | 117.9° | 120.0° |
| C17 | C16 | H3 | H4 | 116.9° | 120.0° |
| C17 | C16 | N6 | H18 | 86.5° | 0.1° |
| C3 | C1 | C | N | 11.2° | 39.7° |
| C3 | C1 | C2 | H22 | 177.5° | 180.0° |
| N6 | C15 | C14 | O | 179.2° | 180.0° |
| N6 | C15 | C14 | C9 | 172.0° | 174.2° |
| C15 | N6 | C16 | H3 | 27.5° | 60.1° |
| C15 | N6 | C16 | H4 | 145.5° | 60.0° |
| C12 | C10 | N4 | C9 | 77.8° | 85.1° |
| C12 | C10 | N4 | C11 | 125.2° | 119.9° |
| C12 | C10 | N4 | H20 | 118.1° | 120.0° |
| C12 | C10 | C11 | H20 | 118.1° | 120.0° |
| C12 | C10 | C11 | H11 | 180.0° | 60.1° |
| C12 | C10 | C11 | H12 | 60.0° | 180.0° |
| C12 | C10 | C11 | H13 | 60.0° | 60.0° |
| C10 | C12 | H14 | H15 | 120.0° | 120.0° |
| C10 | C12 | H14 | H16 | 120.0° | 120.0° |
| C10 | C12 | H15 | H16 | 120.0° | 120.0° |
| C12 | C10 | N4 | H19 | 44.6° | 95.1° |
| C | C1 | C2 | H22 | 6.9° | 0.0° |
| C | C1 | C3 | H24 | 5.2° | 0.0° |
| C15 | C14 | C9 | C8 | 174.6° | 179.9° |
| C15 | C14 | C9 | N4 | 3.0° | 0.0° |
| C15 | C14 | C13 | H1 | 4.9° | 0.0° |
| C14 | C15 | N6 | H18 | 3.5° | 0.1° |
| C9 | C14 | C15 | O | 7.2° | 5.8° |
| C14 | C9 | C8 | N4 | 177.5° | 179.9° |
| C14 | C9 | N4 | C10 | 177.5° | 174.5° |
| C9 | C14 | C13 | H1 | 179.5° | 180.0° |
| C14 | C9 | N4 | H19 | 55.2° | 5.4° |
| C14 | C9 | C8 | H21 | 179.0° | 180.0° |
| O | C15 | N6 | H18 | 175.8° | 179.9° |
| C8 | C9 | N4 | C10 | 0.1° | 5.6° |
| C8 | C9 | N4 | H19 | 122.3° | 174.5° |
| C20 | C18 | O1 | C17 | 118.3° | 120.0° |
| C20 | C18 | O1 | C19 | 118.7° | 120.0° |
| C20 | C18 | C17 | C19 | 125.3° | 120.0° |
| C20 | C18 | C17 | F | 178.5° | 65.0° |
| C20 | C18 | C17 | H2 | 60.5° | 175.0° |
| C20 | C18 | C19 | H5 | 180.0° | 60.0° |
| C20 | C18 | C19 | H6 | 60.0° | 60.0° |
| C20 | C18 | C19 | H7 | 60.0° | 180.0° |
| C18 | C20 | H8 | H9 | 120.0° | 120.0° |
| C18 | C20 | H8 | H10 | 120.0° | 120.0° |
| C18 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C18 | O1 | H17 | 180.0° | 60.0° |
| C9 | N4 | C10 | H19 | 122.3° | 179.8° |
| C9 | N4 | C10 | C11 | 157.0° | 155.0° |
| C9 | N4 | C10 | H20 | 40.3° | 34.9° |
| N4 | C9 | C8 | H21 | 1.5° | 0.1° |
| O1 | C18 | C17 | C19 | 118.7° | 120.0° |
| O1 | C18 | C17 | F | 62.5° | 175.0° |
| O1 | C18 | C17 | H2 | 176.5° | 55.0° |
| O1 | C18 | C19 | H5 | 63.1° | 180.0° |
| O1 | C18 | C19 | H6 | 56.9° | 60.0° |
| O1 | C18 | C19 | H7 | 176.9° | 60.0° |
| O1 | C18 | C20 | H8 | 180.0° | 60.1° |
| O1 | C18 | C20 | H9 | 60.0° | 60.0° |
| O1 | C18 | C20 | H10 | 60.0° | 180.0° |
| N4 | C10 | C11 | H20 | 116.9° | 120.1° |
| N4 | C10 | C11 | H11 | 55.0° | 180.0° |
| N4 | C10 | C11 | H12 | 175.0° | 60.1° |
| N4 | C10 | C11 | H13 | 65.0° | 59.9° |
| N4 | C10 | C12 | H14 | 180.0° | 180.0° |
| N4 | C10 | C12 | H15 | 60.0° | 60.0° |
| N4 | C10 | C12 | H16 | 60.0° | 60.0° |
| C18 | C17 | F | H2 | 119.4° | 120.0° |
| C18 | C17 | C16 | H3 | 65.0° | 60.0° |
| C18 | C17 | C16 | H4 | 53.0° | 60.0° |
| C17 | C18 | C19 | H5 | 54.4° | 60.0° |
| C17 | C18 | C19 | H6 | 174.4° | 180.0° |
| C17 | C18 | C19 | H7 | 65.6° | 60.0° |
| C17 | C18 | C20 | H8 | 65.0° | 60.0° |
| C17 | C18 | C20 | H9 | 175.0° | 180.0° |
| C17 | C18 | C20 | H10 | 55.0° | 60.0° |
| C17 | C18 | O1 | H17 | 61.7° | 180.0° |
| C19 | C18 | C17 | F | 56.2° | 55.0° |
| C19 | C18 | C17 | H2 | 64.8° | 65.0° |
| C18 | C19 | H5 | H6 | 120.0° | 120.0° |
| C18 | C19 | H5 | H7 | 120.0° | 120.0° |
| C18 | C19 | H6 | H7 | 120.0° | 120.0° |
| C19 | C18 | C20 | H8 | 62.7° | 180.0° |
| C19 | C18 | C20 | H9 | 57.3° | 60.0° |
| C19 | C18 | C20 | H10 | 177.3° | 60.0° |
| C19 | C18 | O1 | H17 | 61.3° | 60.0° |
| C10 | C11 | H11 | H12 | 120.0° | 119.9° |
| C10 | C11 | H11 | H13 | 120.0° | 120.1° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C12 | H14 | 56.4° | 60.1° |
| C11 | C10 | C12 | H15 | 176.4° | 60.0° |
| C11 | C10 | C12 | H16 | 63.6° | 179.9° |
| C11 | C10 | N4 | H19 | 80.7° | 24.9° |
| F | C17 | C16 | H3 | 55.0° | 180.0° |
| F | C17 | C16 | H4 | 173.0° | 60.0° |
| H2 | C17 | C16 | H3 | 174.3° | 60.0° |
| H2 | C17 | C16 | H4 | 67.7° | 180.0° |
| H3 | C16 | N6 | H18 | 152.5° | 120.0° |
| H4 | C16 | N6 | H18 | 34.5° | 120.0° |
| H5 | C19 | H6 | H7 | 120.0° | 120.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H11 | C11 | C10 | H20 | 61.9° | 59.9° |
| H12 | C11 | C10 | H20 | 58.1° | 60.0° |
| H13 | C11 | C10 | H20 | 178.1° | 180.0° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H14 | C12 | C10 | H20 | 61.7° | 60.0° |
| H15 | C12 | C10 | H20 | 58.3° | 180.0° |
| H16 | C12 | C10 | H20 | 178.3° | 60.0° |
| H19 | N4 | C10 | H20 | 162.6° | 144.9° |
