2K5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.39Å | |
| C8 | N3 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.35Å | |
| N4 | C9 | sing | 1.40Å | 1.39Å | |
| N1 | C4 | sing | 1.46Å | 1.46Å | |
| C9 | N6 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| N6 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | O | sing | 1.34Å | 1.37Å | Aromatic |
| N5 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.47Å | |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| O | N | sing | 1.21Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C1 | N | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | O1 | sing | 1.36Å | 1.39Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C20 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N2 | 123.9° | 119.3° |
| C6 | C7 | C8 | 116.4° | 118.5° |
| C6 | C7 | H17 | 121.8° | 120.8° |
| C7 | C6 | H18 | 118.1° | 120.3° |
| C6 | N2 | C5 | 115.6° | 120.9° |
| N2 | C6 | H18 | 118.0° | 120.4° |
| C7 | C8 | N4 | 123.0° | 120.5° |
| C7 | C8 | N3 | 120.9° | 119.0° |
| C8 | C7 | H17 | 121.8° | 120.7° |
| N2 | C5 | N3 | 125.9° | 121.7° |
| N2 | C5 | N1 | 117.0° | 119.1° |
| N4 | C8 | N3 | 116.0° | 120.5° |
| C8 | N4 | C9 | 129.6° | 120.0° |
| C8 | N4 | H16 | 115.2° | 120.0° |
| C8 | N3 | C5 | 117.2° | 120.7° |
| N3 | C5 | N1 | 117.1° | 119.2° |
| C5 | N1 | C4 | 125.4° | 120.0° |
| C5 | N1 | H19 | 105.3° | 120.0° |
| N4 | C9 | N6 | 124.5° | 126.0° |
| N4 | C9 | C10 | 129.1° | 126.0° |
| C9 | N4 | H16 | 115.2° | 120.0° |
| N1 | C4 | C3 | 113.2° | 109.5° |
| C4 | N1 | H19 | 105.4° | 120.0° |
| N1 | C4 | H20 | 108.5° | 109.4° |
| N1 | C4 | H21 | 108.5° | 109.5° |
| N6 | C9 | C10 | 106.3° | 108.1° |
| C9 | N6 | N5 | 113.4° | 108.2° |
| C9 | C10 | C11 | 105.8° | 107.9° |
| C9 | C10 | H14 | 127.1° | 126.1° |
| C4 | C3 | C2 | 132.7° | 126.8° |
| C4 | C3 | O | 117.7° | 126.7° |
| C3 | C4 | H20 | 108.5° | 109.4° |
| C3 | C4 | H21 | 108.5° | 109.5° |
| N6 | N5 | C11 | 104.4° | 108.1° |
| N6 | N5 | H15 | 127.8° | 126.0° |
| C10 | C11 | N5 | 110.0° | 107.8° |
| C10 | C11 | C12 | 128.7° | 126.1° |
| C11 | C10 | H14 | 127.1° | 126.0° |
| C2 | C3 | O | 109.5° | 106.5° |
| C3 | C2 | C1 | 105.5° | 104.0° |
| C3 | C2 | H22 | 127.3° | 128.0° |
| C3 | O | N | 106.8° | 111.6° |
| N5 | C11 | C12 | 121.3° | 126.1° |
| C11 | N5 | H15 | 127.8° | 125.9° |
| C11 | C12 | C13 | 113.9° | 109.5° |
| C11 | C12 | H12 | 108.4° | 109.5° |
| C11 | C12 | H13 | 108.4° | 109.5° |
| C2 | C1 | N | 111.6° | 106.4° |
| C2 | C1 | C | 128.2° | 126.8° |
| C1 | C2 | H22 | 127.3° | 128.0° |
| O | N | C1 | 106.6° | 111.6° |
| C12 | C13 | C14 | 107.5° | 109.5° |
| C12 | C13 | H10 | 110.0° | 109.5° |
| C12 | C13 | H11 | 109.9° | 109.4° |
| C13 | C12 | H12 | 108.4° | 109.5° |
| C13 | C12 | H13 | 108.3° | 109.5° |
| N | C1 | C | 120.2° | 126.8° |
| C1 | C | H23 | 109.5° | 109.5° |
| C1 | C | H24 | 109.5° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C13 | C14 | C19 | 119.0° | 120.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | H10 | 110.0° | 109.5° |
| C14 | C13 | H11 | 110.0° | 109.5° |
| C19 | C14 | C15 | 120.4° | 120.1° |
| C14 | C19 | C18 | 119.8° | 120.0° |
| C14 | C19 | H9 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| C14 | C15 | H4 | 120.5° | 120.0° |
| C19 | C18 | O1 | 115.3° | 120.0° |
| C19 | C18 | C17 | 121.3° | 120.0° |
| C18 | C19 | H9 | 120.1° | 120.0° |
| C15 | C16 | C17 | 121.1° | 119.9° |
| C15 | C16 | O2 | 115.8° | 120.1° |
| C16 | C15 | H4 | 120.5° | 119.9° |
| O1 | C18 | C17 | 123.4° | 120.0° |
| C18 | O1 | C20 | 120.0° | 117.0° |
| C18 | C17 | C16 | 118.4° | 119.9° |
| C18 | C17 | H5 | 120.8° | 120.1° |
| O1 | C20 | H6 | 109.5° | 109.5° |
| O1 | C20 | H7 | 109.5° | 109.5° |
| O1 | C20 | H8 | 109.4° | 109.5° |
| C17 | C16 | O2 | 123.0° | 120.0° |
| C16 | C17 | H5 | 120.9° | 120.0° |
| C16 | O2 | C21 | 119.6° | 117.0° |
| O2 | C21 | H1 | 109.5° | 109.4° |
| O2 | C21 | H2 | 109.5° | 109.5° |
| O2 | C21 | H3 | 109.5° | 109.4° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.4° | 109.5° |
| H2 | C21 | H3 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.4° |
| H20 | C4 | H21 | 109.4° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.4° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N2 | H18 | 180.0° | 180.0° |
| C6 | C7 | C8 | H17 | 180.0° | 180.0° |
| C7 | C6 | N2 | C5 | 0.3° | 0.1° |
| C6 | C7 | C8 | N4 | 179.3° | 180.0° |
| C6 | C7 | C8 | N3 | 1.6° | 0.3° |
| N2 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | N2 | C5 | N3 | 0.8° | 0.4° |
| C6 | N2 | C5 | N1 | 179.2° | 180.0° |
| N2 | C6 | C7 | H17 | 179.1° | 180.0° |
| C7 | C8 | N4 | N3 | 177.8° | 179.8° |
| C7 | C8 | N3 | C5 | 1.2° | 0.6° |
| C7 | C8 | N4 | C9 | 158.6° | 174.7° |
| C7 | C8 | N4 | H16 | 21.4° | 5.3° |
| C8 | C7 | C6 | H18 | 179.2° | 180.0° |
| N2 | C5 | N3 | C8 | 0.0° | 0.6° |
| N2 | C5 | N3 | N1 | 180.0° | 179.6° |
| N2 | C5 | N1 | C4 | 176.3° | 0.0° |
| C5 | N2 | C6 | H18 | 179.6° | 180.0° |
| N2 | C5 | N1 | H19 | 61.5° | 179.9° |
| N4 | C8 | N3 | C5 | 179.1° | 179.7° |
| C8 | N4 | C9 | H16 | 180.0° | 180.0° |
| C8 | N4 | C9 | N6 | 150.5° | 174.0° |
| C8 | N4 | C9 | C10 | 26.0° | 6.0° |
| N4 | C8 | C7 | H17 | 0.6° | 0.0° |
| C8 | N3 | C5 | N1 | 180.0° | 179.7° |
| N3 | C8 | N4 | C9 | 19.2° | 5.1° |
| N3 | C8 | N4 | H16 | 160.8° | 174.9° |
| N3 | C8 | C7 | H17 | 178.4° | 179.7° |
| N3 | C5 | N1 | C4 | 3.7° | 179.7° |
| N3 | C5 | N1 | H19 | 118.5° | 0.3° |
| C5 | N1 | C4 | H19 | 122.1° | 180.0° |
| C5 | N1 | C4 | C3 | 76.6° | 180.0° |
| C5 | N1 | C4 | H20 | 44.0° | 60.0° |
| C5 | N1 | C4 | H21 | 162.9° | 60.0° |
| N4 | C9 | N6 | C10 | 177.1° | 180.0° |
| N4 | C9 | N6 | N5 | 178.3° | 180.0° |
| N4 | C9 | C10 | C11 | 176.9° | 179.8° |
| N4 | C9 | C10 | H14 | 3.1° | 0.1° |
| N1 | C4 | C3 | H20 | 120.6° | 120.0° |
| N1 | C4 | C3 | H21 | 120.6° | 120.0° |
| N1 | C4 | C3 | C2 | 23.0° | 90.0° |
| N1 | C4 | C3 | O | 157.4° | 90.4° |
| N1 | C4 | H20 | H21 | 118.3° | 120.0° |
| N6 | C9 | C10 | C11 | 0.0° | 0.2° |
| C9 | N6 | N5 | C11 | 1.9° | 0.2° |
| N6 | C9 | C10 | H14 | 180.0° | 179.8° |
| C9 | N6 | N5 | H15 | 178.1° | 179.8° |
| N6 | C9 | N4 | H16 | 29.5° | 5.9° |
| C10 | C9 | N6 | N5 | 1.2° | 0.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | N5 | 1.2° | 0.3° |
| C9 | C10 | C11 | C12 | 179.2° | 180.0° |
| C10 | C9 | N4 | H16 | 154.0° | 174.0° |
| C4 | C3 | C2 | O | 179.6° | 179.7° |
| C4 | C3 | C2 | C1 | 179.8° | 179.9° |
| C4 | C3 | O | N | 179.8° | 180.0° |
| C3 | C4 | N1 | H19 | 161.3° | 0.1° |
| C3 | C4 | H20 | H21 | 118.3° | 120.0° |
| C4 | C3 | C2 | H22 | 0.2° | 0.0° |
| N6 | N5 | C11 | C10 | 1.8° | 0.3° |
| N6 | N5 | C11 | H15 | 180.0° | 180.0° |
| N6 | N5 | C11 | C12 | 178.6° | 180.0° |
| C10 | C11 | N5 | C12 | 179.6° | 179.7° |
| C10 | C11 | C12 | C13 | 76.5° | 85.0° |
| C10 | C11 | C12 | H12 | 162.8° | 35.0° |
| C10 | C11 | C12 | H13 | 44.2° | 154.9° |
| C10 | C11 | N5 | H15 | 178.1° | 179.7° |
| C3 | C2 | C1 | H22 | 180.0° | 179.9° |
| C2 | C3 | O | N | 0.2° | 0.3° |
| C3 | C2 | C1 | N | 0.2° | 0.1° |
| C3 | C2 | C1 | C | 179.1° | 180.0° |
| C2 | C3 | C4 | H20 | 97.5° | 30.0° |
| C2 | C3 | C4 | H21 | 143.6° | 150.0° |
| O | C3 | C2 | C1 | 0.2° | 0.2° |
| C3 | O | N | C1 | 0.0° | 0.2° |
| O | C3 | C4 | H20 | 82.0° | 149.7° |
| O | C3 | C4 | H21 | 36.9° | 29.7° |
| O | C3 | C2 | H22 | 179.8° | 179.7° |
| N5 | C11 | C12 | C13 | 104.0° | 95.3° |
| N5 | C11 | C12 | H12 | 16.7° | 144.6° |
| N5 | C11 | C12 | H13 | 135.3° | 24.7° |
| N5 | C11 | C10 | H14 | 178.8° | 179.7° |
| C11 | C12 | C13 | H12 | 120.7° | 120.0° |
| C11 | C12 | C13 | H13 | 120.7° | 120.0° |
| C11 | C12 | C13 | C14 | 145.2° | 180.0° |
| C11 | C12 | C13 | H10 | 95.0° | 60.0° |
| C11 | C12 | C13 | H11 | 25.5° | 60.0° |
| C11 | C12 | H12 | H13 | 118.0° | 119.9° |
| C12 | C11 | C10 | H14 | 0.8° | 0.0° |
| C12 | C11 | N5 | H15 | 1.5° | 0.0° |
| C2 | C1 | N | O | 0.1° | 0.1° |
| C2 | C1 | N | C | 179.4° | 179.9° |
| C2 | C1 | C | H23 | 179.3° | 90.0° |
| C2 | C1 | C | H24 | 59.3° | 150.0° |
| C2 | C1 | C | H25 | 60.7° | 29.9° |
| O | N | C1 | C | 179.3° | 179.9° |
| C12 | C13 | C14 | H10 | 119.7° | 120.0° |
| C12 | C13 | C14 | H11 | 119.7° | 119.9° |
| C12 | C13 | C14 | C19 | 61.8° | 90.0° |
| C12 | C13 | C14 | C15 | 114.8° | 89.2° |
| C12 | C13 | H10 | H11 | 120.9° | 120.0° |
| C13 | C12 | H12 | H13 | 118.0° | 120.0° |
| N | C1 | C2 | H22 | 179.8° | 179.8° |
| N | C1 | C | H23 | 0.0° | 89.9° |
| N | C1 | C | H24 | 120.0° | 30.1° |
| N | C1 | C | H25 | 120.0° | 150.2° |
| C | C1 | C2 | H22 | 0.9° | 0.1° |
| C1 | C | H23 | H24 | 120.0° | 120.1° |
| C1 | C | H23 | H25 | 120.0° | 119.9° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C13 | C14 | C19 | C15 | 176.5° | 179.2° |
| C13 | C14 | C19 | C18 | 177.7° | 179.9° |
| C13 | C14 | C15 | C16 | 178.3° | 179.8° |
| C13 | C14 | C15 | H4 | 1.7° | 0.3° |
| C13 | C14 | C19 | H9 | 2.4° | 0.5° |
| C14 | C13 | H10 | H11 | 120.9° | 120.0° |
| C14 | C13 | C12 | H12 | 24.6° | 59.9° |
| C14 | C13 | C12 | H13 | 94.1° | 60.0° |
| C14 | C19 | C18 | H9 | 180.0° | 179.5° |
| C19 | C14 | C15 | C16 | 1.8° | 0.5° |
| C14 | C19 | C18 | O1 | 179.5° | 179.5° |
| C14 | C19 | C18 | C17 | 0.8° | 0.5° |
| C19 | C14 | C15 | H4 | 178.2° | 179.5° |
| C19 | C14 | C13 | H10 | 58.0° | 150.0° |
| C19 | C14 | C13 | H11 | 178.5° | 30.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.7° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 2.1° | 0.1° |
| C14 | C15 | C16 | O2 | 179.1° | 179.7° |
| C15 | C14 | C19 | H9 | 178.9° | 179.7° |
| C15 | C14 | C13 | H10 | 125.5° | 30.8° |
| C15 | C14 | C13 | H11 | 4.9° | 150.8° |
| C19 | C18 | O1 | C17 | 178.6° | 180.0° |
| C19 | C18 | O1 | C20 | 158.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.2° | 0.0° |
| C19 | C18 | C17 | H5 | 178.8° | 179.9° |
| C15 | C16 | C17 | C18 | 1.8° | 0.2° |
| C15 | C16 | C17 | O2 | 176.8° | 179.8° |
| C15 | C16 | O2 | C21 | 155.5° | 179.8° |
| C15 | C16 | C17 | H5 | 178.2° | 179.7° |
| O1 | C18 | C17 | C16 | 179.7° | 180.0° |
| O1 | C18 | C17 | H5 | 0.2° | 0.1° |
| C18 | O1 | C20 | H6 | 180.0° | 60.0° |
| C18 | O1 | C20 | H7 | 60.0° | 180.0° |
| C18 | O1 | C20 | H8 | 60.0° | 60.0° |
| O1 | C18 | C19 | H9 | 0.5° | 0.0° |
| C17 | C18 | O1 | C20 | 23.4° | 0.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | O2 | 178.6° | 180.0° |
| C17 | C18 | C19 | H9 | 179.2° | 180.0° |
| O1 | C20 | H6 | H7 | 120.0° | 120.0° |
| O1 | C20 | H6 | H8 | 120.0° | 120.0° |
| O1 | C20 | H7 | H8 | 120.0° | 120.0° |
| C17 | C16 | O2 | C21 | 27.6° | 0.0° |
| C17 | C16 | C15 | H4 | 177.8° | 180.0° |
| C16 | O2 | C21 | H1 | 180.0° | 60.0° |
| C16 | O2 | C21 | H2 | 60.0° | 180.0° |
| C16 | O2 | C21 | H3 | 60.0° | 60.0° |
| O2 | C16 | C15 | H4 | 0.8° | 0.2° |
| O2 | C16 | C17 | H5 | 1.4° | 0.1° |
| O2 | C21 | H1 | H2 | 120.0° | 120.1° |
| O2 | C21 | H1 | H3 | 120.0° | 119.9° |
| O2 | C21 | H2 | H3 | 120.0° | 120.0° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H10 | C13 | C12 | H12 | 144.3° | 180.0° |
| H10 | C13 | C12 | H13 | 25.6° | 60.0° |
| H11 | C13 | C12 | H12 | 95.1° | 60.0° |
| H11 | C13 | C12 | H13 | 146.2° | 180.0° |
| H17 | C7 | C6 | H18 | 0.8° | 0.0° |
| H19 | N1 | C4 | H20 | 78.1° | 120.0° |
| H19 | N1 | C4 | H21 | 40.7° | 120.0° |
| H23 | C | H24 | H25 | 120.0° | 119.9° |
