ZVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C14 | doub | 1.33Å | 1.37Å | Aromatic |
| N4 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C14 | sing | 1.38Å | 1.38Å | |
| N3 | C8 | sing | 1.39Å | 1.43Å | |
| C14 | N5 | sing | 1.33Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| N | C5 | sing | 1.35Å | 1.41Å | |
| C6 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | O1 | doub | 1.22Å | 1.24Å | |
| N5 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.39Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | N6 | trip | 1.14Å | 1.14Å | |
| C10 | N2 | sing | 1.39Å | 1.41Å | |
| O | C | sing | 1.43Å | 1.45Å | |
| N2 | C11 | sing | 1.46Å | 1.48Å | |
| C | C3 | sing | 1.53Å | 1.60Å | |
| C | C2 | sing | 1.53Å | 1.52Å | |
| C3 | F | sing | 1.40Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| O | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C8 | 116.8° | 122.0° |
| N1 | C7 | C6 | 125.2° | 120.7° |
| N1 | C7 | H11 | 117.4° | 119.6° |
| N1 | C8 | N3 | 117.1° | 119.5° |
| N1 | C8 | C9 | 123.6° | 121.0° |
| C7 | C6 | C5 | 119.9° | 120.6° |
| C7 | C6 | C10 | 118.4° | 118.9° |
| C6 | C7 | H11 | 117.4° | 119.6° |
| C14 | N4 | C15 | 116.5° | 120.9° |
| N4 | C14 | N3 | 123.0° | 119.0° |
| N4 | C14 | N5 | 125.1° | 121.9° |
| N4 | C15 | C17 | 122.4° | 119.0° |
| N4 | C15 | H5 | 118.8° | 120.6° |
| C14 | N3 | C8 | 134.0° | 120.0° |
| N3 | C14 | N5 | 111.3° | 119.1° |
| C14 | N3 | H10 | 113.0° | 120.0° |
| N3 | C8 | C9 | 119.3° | 119.5° |
| C8 | N3 | H10 | 113.0° | 120.0° |
| C14 | N5 | C16 | 116.4° | 120.9° |
| C8 | C9 | C10 | 118.6° | 119.2° |
| C8 | C9 | H12 | 120.7° | 120.4° |
| C15 | C17 | C16 | 117.6° | 118.2° |
| C15 | C17 | C18 | 121.4° | 120.9° |
| C17 | C15 | H5 | 118.8° | 120.4° |
| N | C4 | C3 | 115.0° | 109.5° |
| C4 | N | C5 | 122.4° | 120.0° |
| C4 | N | H14 | 118.8° | 120.0° |
| N | C4 | H15 | 108.0° | 109.5° |
| N | C4 | H16 | 108.0° | 109.4° |
| C4 | C3 | C | 113.4° | 109.5° |
| C4 | C3 | F | 106.3° | 109.5° |
| C3 | C4 | H15 | 108.1° | 109.5° |
| C3 | C4 | H16 | 108.1° | 109.5° |
| C4 | C3 | H17 | 109.0° | 109.5° |
| N | C5 | C6 | 115.8° | 120.0° |
| N | C5 | O1 | 122.6° | 120.0° |
| C5 | N | H14 | 118.8° | 120.0° |
| C5 | C6 | C10 | 121.7° | 120.6° |
| C6 | C5 | O1 | 121.5° | 120.0° |
| C6 | C10 | C9 | 117.4° | 118.2° |
| C6 | C10 | N2 | 119.3° | 120.9° |
| N5 | C16 | C17 | 122.1° | 119.0° |
| N5 | C16 | H4 | 119.0° | 120.5° |
| C13 | C11 | N2 | 107.6° | 109.5° |
| C13 | C11 | C12 | 111.7° | 109.5° |
| C11 | C13 | H1 | 109.5° | 109.4° |
| C11 | C13 | H2 | 109.5° | 109.4° |
| C11 | C13 | H3 | 109.5° | 109.5° |
| C13 | C11 | H6 | 109.6° | 109.4° |
| C16 | C17 | C18 | 121.0° | 120.9° |
| C17 | C16 | H4 | 119.0° | 120.5° |
| C17 | C18 | N6 | 178.8° | 179.9° |
| C1 | C | O | 108.1° | 109.5° |
| C1 | C | C3 | 114.0° | 109.5° |
| C1 | C | C2 | 110.1° | 109.5° |
| C | C1 | H21 | 109.5° | 109.5° |
| C | C1 | H22 | 109.5° | 109.5° |
| C | C1 | H23 | 109.4° | 109.5° |
| C9 | C10 | N2 | 123.2° | 120.9° |
| C10 | C9 | H12 | 120.7° | 120.4° |
| C10 | N2 | C11 | 126.4° | 120.0° |
| C10 | N2 | H13 | 105.1° | 120.0° |
| O | C | C3 | 102.7° | 109.4° |
| O | C | C2 | 108.3° | 109.5° |
| C | O | H24 | 109.5° | 114.0° |
| N2 | C11 | C12 | 108.3° | 109.5° |
| N2 | C11 | H6 | 110.0° | 109.5° |
| C11 | N2 | H13 | 105.1° | 120.0° |
| C3 | C | C2 | 113.2° | 109.5° |
| C | C3 | F | 109.1° | 109.4° |
| C | C3 | H17 | 108.2° | 109.5° |
| C | C2 | H18 | 109.5° | 109.5° |
| C | C2 | H19 | 109.5° | 109.5° |
| C | C2 | H20 | 109.5° | 109.5° |
| F | C3 | H17 | 110.9° | 109.5° |
| C12 | C11 | H6 | 109.6° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.4° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 109.4° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H18 | C2 | H20 | 109.5° | 109.5° |
| H19 | C2 | H20 | 109.4° | 109.4° |
| H21 | C1 | H22 | 109.4° | 109.5° |
| H21 | C1 | H23 | 109.5° | 109.4° |
| H22 | C1 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | H11 | 180.0° | 179.9° |
| C7 | N1 | C8 | N3 | 176.7° | 180.0° |
| C7 | N1 | C8 | C9 | 0.0° | 0.2° |
| N1 | C7 | C6 | C5 | 179.9° | 180.0° |
| N1 | C7 | C6 | C10 | 1.1° | 0.3° |
| C8 | N1 | C7 | C6 | 0.5° | 0.1° |
| N1 | C8 | N3 | C14 | 163.3° | 5.4° |
| N1 | C8 | N3 | C9 | 176.8° | 179.8° |
| N1 | C8 | C9 | C10 | 0.2° | 0.2° |
| N1 | C8 | N3 | H10 | 16.7° | 174.6° |
| C8 | N1 | C7 | H11 | 179.5° | 180.0° |
| N1 | C8 | C9 | H12 | 179.8° | 179.7° |
| C7 | C6 | C5 | N | 21.3° | 5.8° |
| C7 | C6 | C5 | C10 | 178.8° | 179.7° |
| C7 | C6 | C5 | O1 | 160.6° | 174.2° |
| C7 | C6 | C10 | C9 | 1.2° | 0.3° |
| C7 | C6 | C10 | N2 | 176.6° | 179.7° |
| N4 | C14 | N3 | N5 | 172.1° | 179.8° |
| N4 | C14 | N3 | C8 | 16.6° | 174.8° |
| C14 | N4 | C15 | C17 | 0.1° | 0.0° |
| N4 | C14 | N5 | C16 | 1.0° | 0.5° |
| C14 | N4 | C15 | H5 | 179.9° | 180.0° |
| N4 | C14 | N3 | H10 | 163.4° | 5.2° |
| C15 | N4 | C14 | N3 | 170.6° | 180.0° |
| C15 | N4 | C14 | N5 | 0.5° | 0.3° |
| N4 | C15 | C17 | H5 | 180.0° | 180.0° |
| N4 | C15 | C17 | C16 | 0.3° | 0.0° |
| N4 | C15 | C17 | C18 | 177.3° | 179.8° |
| C14 | N3 | C8 | H10 | 180.0° | 180.0° |
| C14 | N3 | C8 | C9 | 13.5° | 174.8° |
| N3 | C14 | N5 | C16 | 171.0° | 179.7° |
| C8 | N3 | C14 | N5 | 155.5° | 4.9° |
| N3 | C8 | C9 | C10 | 176.4° | 180.0° |
| N3 | C8 | C9 | H12 | 3.6° | 0.1° |
| C14 | N5 | C16 | C17 | 1.1° | 0.5° |
| C14 | N5 | C16 | H4 | 178.9° | 179.5° |
| N5 | C14 | N3 | H10 | 24.4° | 175.1° |
| C8 | C9 | C10 | C6 | 0.8° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 176.9° | 180.0° |
| C9 | C8 | N3 | H10 | 166.5° | 5.2° |
| C15 | C17 | C16 | N5 | 0.8° | 0.2° |
| C15 | C17 | C16 | C18 | 177.6° | 179.8° |
| C15 | C17 | C18 | N6 | 159.2° | 48.7° |
| C15 | C17 | C16 | H4 | 179.2° | 179.8° |
| N | C4 | C3 | H15 | 120.8° | 120.0° |
| N | C4 | C3 | H16 | 120.8° | 120.0° |
| C4 | N | C5 | H14 | 180.0° | 179.9° |
| C4 | N | C5 | C6 | 176.8° | 180.0° |
| C4 | N | C5 | O1 | 5.1° | 0.1° |
| N | C4 | C3 | C | 178.4° | 180.0° |
| N | C4 | C3 | F | 58.6° | 60.0° |
| N | C4 | H15 | H16 | 117.4° | 119.9° |
| N | C4 | C3 | H17 | 60.9° | 60.0° |
| C3 | C4 | N | C5 | 91.6° | 180.0° |
| C4 | C3 | C | C1 | 54.2° | 54.9° |
| C4 | C3 | C | O | 62.5° | 65.0° |
| C4 | C3 | C | F | 118.2° | 120.0° |
| C4 | C3 | C | H17 | 121.1° | 120.0° |
| C4 | C3 | C | C2 | 179.0° | 175.0° |
| C4 | C3 | F | H17 | 118.3° | 120.0° |
| C3 | C4 | N | H14 | 88.5° | 0.1° |
| C3 | C4 | H15 | H16 | 117.5° | 120.0° |
| N | C5 | C6 | O1 | 178.1° | 179.9° |
| N | C5 | C6 | C10 | 159.9° | 174.5° |
| C5 | N | C4 | H15 | 29.2° | 59.9° |
| C5 | N | C4 | H16 | 147.6° | 60.0° |
| C5 | C6 | C10 | C9 | 180.0° | 180.0° |
| C5 | C6 | C10 | N2 | 2.2° | 0.0° |
| C5 | C6 | C7 | H11 | 0.0° | 0.1° |
| C6 | C5 | N | H14 | 3.1° | 0.1° |
| C10 | C6 | C5 | O1 | 18.2° | 5.4° |
| C6 | C10 | C9 | N2 | 177.7° | 180.0° |
| C6 | C10 | N2 | C11 | 177.7° | 174.7° |
| C10 | C6 | C7 | H11 | 178.9° | 179.7° |
| C6 | C10 | C9 | H12 | 179.2° | 179.9° |
| C6 | C10 | N2 | H13 | 55.4° | 5.3° |
| O1 | C5 | N | H14 | 175.0° | 180.0° |
| N5 | C16 | C17 | H4 | 180.0° | 180.0° |
| N5 | C16 | C17 | C18 | 176.8° | 180.0° |
| C13 | C11 | N2 | C10 | 77.7° | 85.0° |
| C13 | C11 | N2 | C12 | 120.9° | 120.0° |
| C13 | C11 | N2 | H6 | 119.4° | 119.9° |
| C13 | C11 | C12 | H6 | 121.7° | 120.0° |
| C11 | C13 | H1 | H2 | 120.0° | 119.9° |
| C11 | C13 | H1 | H3 | 120.0° | 120.0° |
| C11 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C11 | C12 | H7 | 180.0° | 60.0° |
| C13 | C11 | C12 | H8 | 60.0° | 180.0° |
| C13 | C11 | C12 | H9 | 60.0° | 60.0° |
| C13 | C11 | N2 | H13 | 44.5° | 95.0° |
| C16 | C17 | C18 | N6 | 18.4° | 131.1° |
| C16 | C17 | C15 | H5 | 179.7° | 180.0° |
| C18 | C17 | C16 | H4 | 3.2° | 0.0° |
| C18 | C17 | C15 | H5 | 2.7° | 0.2° |
| C1 | C | O | C3 | 120.8° | 120.0° |
| C1 | C | O | C2 | 119.2° | 120.0° |
| C1 | C | C3 | C2 | 126.8° | 120.0° |
| C1 | C | C3 | F | 172.4° | 65.0° |
| C1 | C | C3 | H17 | 66.8° | 175.0° |
| C1 | C | C2 | H18 | 180.0° | 60.0° |
| C1 | C | C2 | H19 | 60.0° | 60.0° |
| C1 | C | C2 | H20 | 60.0° | 180.0° |
| C | C1 | H21 | H22 | 120.0° | 120.1° |
| C | C1 | H21 | H23 | 120.0° | 120.0° |
| C | C1 | H22 | H23 | 120.0° | 120.0° |
| C1 | C | O | H24 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.1° | 5.3° |
| C9 | C10 | N2 | H13 | 122.2° | 174.7° |
| C10 | N2 | C11 | H13 | 122.3° | 180.0° |
| C10 | N2 | C11 | C12 | 161.3° | 155.0° |
| C10 | N2 | C11 | H6 | 41.6° | 34.9° |
| N2 | C10 | C9 | H12 | 3.1° | 0.1° |
| O | C | C3 | C2 | 116.5° | 120.0° |
| O | C | C3 | F | 55.7° | 175.0° |
| O | C | C3 | H17 | 176.5° | 55.0° |
| O | C | C2 | H18 | 62.0° | 180.0° |
| O | C | C2 | H19 | 58.0° | 60.0° |
| O | C | C2 | H20 | 178.0° | 60.0° |
| O | C | C1 | H21 | 180.0° | 60.0° |
| O | C | C1 | H22 | 60.0° | 60.0° |
| O | C | C1 | H23 | 60.0° | 180.0° |
| N2 | C11 | C12 | H6 | 120.0° | 120.0° |
| N2 | C11 | C13 | H1 | 180.0° | 60.0° |
| N2 | C11 | C13 | H2 | 60.0° | 180.0° |
| N2 | C11 | C13 | H3 | 60.0° | 60.0° |
| N2 | C11 | C12 | H7 | 61.7° | 60.0° |
| N2 | C11 | C12 | H8 | 178.3° | 60.0° |
| N2 | C11 | C12 | H9 | 58.4° | 180.0° |
| C | C3 | F | H17 | 119.1° | 120.0° |
| C | C3 | C4 | H15 | 57.6° | 60.0° |
| C | C3 | C4 | H16 | 60.8° | 60.0° |
| C3 | C | C2 | H18 | 51.2° | 60.0° |
| C3 | C | C2 | H19 | 171.2° | 180.0° |
| C3 | C | C2 | H20 | 68.8° | 60.0° |
| C3 | C | C1 | H21 | 66.5° | 59.9° |
| C3 | C | C1 | H22 | 173.5° | 180.0° |
| C3 | C | C1 | H23 | 53.5° | 60.1° |
| C3 | C | O | H24 | 59.2° | 60.0° |
| C2 | C | C3 | F | 60.8° | 55.0° |
| C2 | C | C3 | H17 | 60.0° | 65.0° |
| C | C2 | H18 | H19 | 120.0° | 120.0° |
| C | C2 | H18 | H20 | 120.0° | 120.0° |
| C | C2 | H19 | H20 | 120.0° | 120.0° |
| C2 | C | C1 | H21 | 61.9° | 180.0° |
| C2 | C | C1 | H22 | 58.1° | 60.0° |
| C2 | C | C1 | H23 | 178.1° | 60.0° |
| C2 | C | O | H24 | 60.8° | 60.0° |
| F | C3 | C4 | H15 | 62.2° | 60.0° |
| F | C3 | C4 | H16 | 179.4° | 180.0° |
| C12 | C11 | C13 | H1 | 61.3° | 60.0° |
| C12 | C11 | C13 | H2 | 178.8° | 60.0° |
| C12 | C11 | C13 | H3 | 58.8° | 180.0° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C12 | C11 | N2 | H13 | 76.4° | 25.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.1° |
| H1 | C13 | C11 | H6 | 60.4° | NaN° |
| H2 | C13 | C11 | H6 | 59.6° | 60.0° |
| H3 | C13 | C11 | H6 | 179.6° | 60.0° |
| H6 | C11 | C12 | H7 | 58.3° | 180.0° |
| H6 | C11 | C12 | H8 | 61.7° | 60.0° |
| H6 | C11 | C12 | H9 | 178.3° | 60.0° |
| H6 | C11 | N2 | H13 | 163.9° | 145.1° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H14 | N | C4 | H15 | 150.7° | 120.0° |
| H14 | N | C4 | H16 | 32.4° | 120.1° |
| H15 | C4 | C3 | H17 | 178.3° | 180.0° |
| H16 | C4 | C3 | H17 | 59.9° | 60.0° |
| H18 | C2 | H19 | H20 | 120.0° | 120.0° |
| H21 | C1 | H22 | H23 | 120.0° | 120.0° |
