2K7
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 | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.41Å | |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.36Å | |
| N4 | C9 | sing | 1.39Å | 1.42Å | |
| N1 | C4 | sing | 1.46Å | 1.48Å | |
| C9 | N6 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| N6 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | O | sing | 1.34Å | 1.37Å | 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 | 1.56Å | |
| C1 | N | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | O1 | sing | 1.36Å | 1.40Å | |
| C18 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | O1 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O2 | sing | 1.36Å | 1.37Å | |
| C21 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| 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 | 122.3° | 119.3° |
| C6 | C7 | C8 | 116.4° | 118.5° |
| C6 | C7 | H3 | 121.8° | 120.7° |
| C7 | C6 | H19 | 118.8° | 120.4° |
| C6 | N2 | C5 | 117.2° | 120.9° |
| N2 | C6 | H19 | 118.9° | 120.4° |
| C7 | C8 | N4 | 121.2° | 120.5° |
| C7 | C8 | N3 | 122.0° | 119.0° |
| C8 | C7 | H3 | 121.8° | 120.8° |
| N2 | C5 | N3 | 125.0° | 121.7° |
| N2 | C5 | N1 | 116.6° | 119.2° |
| N4 | C8 | N3 | 116.8° | 120.5° |
| C8 | N4 | C9 | 128.5° | 120.0° |
| C8 | N4 | H18 | 115.8° | 120.0° |
| C8 | N3 | C5 | 117.0° | 120.6° |
| N3 | C5 | N1 | 118.3° | 119.1° |
| C5 | N1 | C4 | 124.8° | 120.0° |
| C5 | N1 | H20 | 105.5° | 120.0° |
| N4 | C9 | N6 | 118.2° | 126.2° |
| N4 | C9 | C10 | 129.7° | 126.3° |
| C9 | N4 | H18 | 115.7° | 120.0° |
| N1 | C4 | C3 | 114.3° | 109.5° |
| C4 | N1 | H20 | 105.5° | 120.0° |
| N1 | C4 | H21 | 108.2° | 109.5° |
| N1 | C4 | H22 | 108.3° | 109.5° |
| N6 | C9 | C10 | 112.2° | 107.5° |
| C9 | N6 | N5 | 103.5° | 107.8° |
| C9 | N6 | H2 | 128.2° | 126.1° |
| C9 | C10 | C11 | 104.7° | 107.9° |
| C9 | C10 | H4 | 127.7° | 126.1° |
| C4 | C3 | C2 | 132.0° | 126.8° |
| C4 | C3 | O | 118.7° | 126.8° |
| C3 | C4 | H21 | 108.3° | 109.4° |
| C3 | C4 | H22 | 108.2° | 109.5° |
| N6 | N5 | C11 | 112.3° | 108.4° |
| N5 | N6 | H2 | 128.3° | 126.1° |
| C10 | C11 | N5 | 107.3° | 108.5° |
| C10 | C11 | C12 | 128.8° | 125.8° |
| C11 | C10 | H4 | 127.7° | 126.0° |
| N5 | C11 | C12 | 123.4° | 125.7° |
| C2 | C3 | O | 109.3° | 106.4° |
| C3 | C2 | C1 | 105.7° | 104.0° |
| C3 | C2 | H1 | 127.1° | 128.0° |
| C3 | O | N | 107.4° | 111.6° |
| C11 | C12 | C13 | 113.0° | 109.5° |
| C11 | C12 | H5 | 108.6° | 109.5° |
| C11 | C12 | H6 | 108.6° | 109.5° |
| C2 | C1 | N | 111.6° | 106.4° |
| C2 | C1 | C | 128.2° | 126.8° |
| C1 | C2 | H1 | 127.2° | 128.0° |
| O | N | C1 | 106.0° | 111.6° |
| C12 | C13 | C14 | 111.4° | 109.5° |
| C13 | C12 | H5 | 108.6° | 109.4° |
| C13 | C12 | H6 | 108.6° | 109.5° |
| C12 | C13 | H7 | 109.0° | 109.4° |
| C12 | C13 | H8 | 109.0° | 109.5° |
| N | C1 | C | 120.2° | 126.8° |
| C1 | C | H23 | 109.5° | 109.4° |
| C1 | C | H24 | 109.4° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C13 | C14 | C19 | 119.7° | 119.9° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C14 | C13 | H7 | 109.0° | 109.5° |
| C14 | C13 | H8 | 109.0° | 109.5° |
| C19 | C14 | C15 | 120.3° | 120.1° |
| C14 | C19 | C18 | 119.5° | 120.0° |
| C14 | C19 | H11 | 120.2° | 120.0° |
| C14 | C15 | C16 | 121.3° | 120.2° |
| C14 | C15 | H9 | 119.3° | 119.9° |
| C19 | C18 | O1 | 124.5° | 120.1° |
| C19 | C18 | C17 | 119.9° | 119.8° |
| C18 | C19 | H11 | 120.3° | 120.0° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C16 | C15 | H9 | 119.4° | 119.9° |
| C15 | C16 | H10 | 120.6° | 120.0° |
| O1 | C18 | C17 | 115.5° | 120.1° |
| C18 | O1 | C20 | 118.1° | 117.0° |
| C18 | C17 | C16 | 120.2° | 119.9° |
| C18 | C17 | O2 | 115.9° | 120.1° |
| O1 | C20 | H12 | 109.5° | 109.5° |
| O1 | C20 | H13 | 109.5° | 109.5° |
| O1 | C20 | H14 | 109.5° | 109.5° |
| C16 | C17 | O2 | 123.8° | 120.1° |
| C17 | C16 | H10 | 120.6° | 120.0° |
| C17 | O2 | C21 | 116.8° | 117.0° |
| O2 | C21 | H15 | 109.5° | 109.5° |
| O2 | C21 | H16 | 109.5° | 109.5° |
| O2 | C21 | H17 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.4° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.4° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H21 | C4 | H22 | 109.5° | 109.4° |
| H23 | C | H24 | 109.4° | 109.5° |
| H23 | C | H25 | 109.5° | 109.5° |
| 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 | H19 | 180.0° | 179.9° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C7 | C6 | N2 | C5 | 1.2° | 0.1° |
| C6 | C7 | C8 | N4 | 178.2° | 179.7° |
| C6 | C7 | C8 | N3 | 1.3° | 0.3° |
| N2 | C6 | C7 | C8 | 0.5° | 0.1° |
| C6 | N2 | C5 | N3 | 2.8° | 0.2° |
| C6 | N2 | C5 | N1 | 178.4° | 180.0° |
| N2 | C6 | C7 | H3 | 179.5° | 179.7° |
| C7 | C8 | N4 | N3 | 179.5° | 180.0° |
| C7 | C8 | N3 | C5 | 2.7° | 0.6° |
| C7 | C8 | N4 | C9 | 179.9° | 174.5° |
| C7 | C8 | N4 | H18 | 0.1° | 5.5° |
| C8 | C7 | C6 | H19 | 179.5° | 180.0° |
| N2 | C5 | N3 | C8 | 3.6° | 0.5° |
| N2 | C5 | N3 | N1 | 178.7° | 179.8° |
| N2 | C5 | N1 | C4 | 174.7° | 0.0° |
| C5 | N2 | C6 | H19 | 178.8° | 180.0° |
| N2 | C5 | N1 | H20 | 52.7° | 179.9° |
| N4 | C8 | N3 | C5 | 176.8° | 179.4° |
| C8 | N4 | C9 | H18 | 180.0° | 180.0° |
| C8 | N4 | C9 | N6 | 179.0° | 173.9° |
| C8 | N4 | C9 | C10 | 0.5° | 6.0° |
| N4 | C8 | C7 | H3 | 1.8° | 0.0° |
| C8 | N3 | C5 | N1 | 177.6° | 179.7° |
| N3 | C8 | N4 | C9 | 0.4° | 5.5° |
| N3 | C8 | C7 | H3 | 178.7° | 180.0° |
| N3 | C8 | N4 | H18 | 179.6° | 174.5° |
| N3 | C5 | N1 | C4 | 4.1° | 179.7° |
| N3 | C5 | N1 | H20 | 126.2° | 0.3° |
| C5 | N1 | C4 | H20 | 122.1° | 179.9° |
| C5 | N1 | C4 | C3 | 80.2° | 180.0° |
| C5 | N1 | C4 | H21 | 40.5° | 60.0° |
| C5 | N1 | C4 | H22 | 159.1° | 59.9° |
| N4 | C9 | N6 | C10 | 178.7° | 180.0° |
| N4 | C9 | N6 | N5 | 178.6° | 180.0° |
| N4 | C9 | C10 | C11 | 180.0° | 180.0° |
| N4 | C9 | N6 | H2 | 1.3° | 0.3° |
| N4 | C9 | C10 | H4 | 0.0° | 0.0° |
| N1 | C4 | C3 | H21 | 120.7° | 120.0° |
| N1 | C4 | C3 | H22 | 120.7° | 120.1° |
| N1 | C4 | C3 | C2 | 7.2° | 90.1° |
| N1 | C4 | C3 | O | 172.6° | 90.0° |
| N1 | C4 | H21 | H22 | 117.8° | 120.0° |
| C9 | N6 | N5 | H2 | 180.0° | 179.7° |
| N6 | C9 | C10 | C11 | 1.5° | 0.0° |
| C9 | N6 | N5 | C11 | 1.7° | 0.0° |
| N6 | C9 | C10 | H4 | 178.5° | 180.0° |
| N6 | C9 | N4 | H18 | 1.0° | 6.0° |
| C10 | C9 | N6 | N5 | 0.1° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | N5 | 2.4° | 0.0° |
| C9 | C10 | C11 | C12 | 174.7° | 180.0° |
| C10 | C9 | N6 | H2 | 180.0° | 179.7° |
| C10 | C9 | N4 | H18 | 179.5° | 174.0° |
| C4 | C3 | C2 | O | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C4 | C3 | O | N | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 0.1° | 0.0° |
| C3 | C4 | N1 | H20 | 157.7° | 0.1° |
| C3 | C4 | H21 | H22 | 117.8° | 120.0° |
| N6 | N5 | C11 | C10 | 2.7° | 0.0° |
| N6 | N5 | C11 | C12 | 175.4° | 180.0° |
| C10 | C11 | N5 | C12 | 172.8° | 180.0° |
| C10 | C11 | C12 | C13 | 77.3° | 125.0° |
| C10 | C11 | C12 | H5 | 162.1° | 115.0° |
| C10 | C11 | C12 | H6 | 43.2° | 5.0° |
| N5 | C11 | C12 | C13 | 93.8° | 54.9° |
| C11 | N5 | N6 | H2 | 178.3° | 179.7° |
| N5 | C11 | C10 | H4 | 177.6° | 180.0° |
| N5 | C11 | C12 | H5 | 26.7° | 65.0° |
| N5 | C11 | C12 | H6 | 145.7° | 174.9° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | O | N | 0.0° | 0.0° |
| C3 | C2 | C1 | N | 0.2° | 0.0° |
| C3 | C2 | C1 | C | 179.4° | 179.7° |
| C2 | C3 | C4 | H21 | 127.9° | 150.0° |
| C2 | C3 | C4 | H22 | 113.5° | 30.0° |
| O | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | O | N | C1 | 0.2° | 0.0° |
| O | C3 | C2 | H1 | 179.9° | 180.0° |
| O | C3 | C4 | H21 | 52.0° | 30.0° |
| O | C3 | C4 | H22 | 66.7° | 149.9° |
| C11 | C12 | C13 | H5 | 120.5° | 120.0° |
| C11 | C12 | C13 | H6 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 179.2° | 180.0° |
| C12 | C11 | C10 | H4 | 5.3° | 0.1° |
| C11 | C12 | H5 | H6 | 118.4° | 120.0° |
| C11 | C12 | C13 | H7 | 59.0° | 60.0° |
| C11 | C12 | C13 | H8 | 60.5° | 60.0° |
| C2 | C1 | N | O | 0.2° | 0.0° |
| C2 | C1 | N | C | 179.7° | 179.8° |
| C2 | C1 | C | H23 | 179.6° | 89.7° |
| C2 | C1 | C | H24 | 59.6° | 30.3° |
| C2 | C1 | C | H25 | 60.4° | 150.3° |
| O | N | C1 | C | 179.4° | 179.7° |
| C12 | C13 | C14 | H7 | 120.3° | 119.9° |
| C12 | C13 | C14 | H8 | 120.3° | 120.1° |
| C12 | C13 | C14 | C19 | 86.4° | 90.0° |
| C12 | C13 | C14 | C15 | 92.4° | 89.7° |
| C13 | C12 | H5 | H6 | 118.4° | 120.0° |
| C12 | C13 | H7 | H8 | 119.1° | 120.0° |
| N | C1 | C2 | H1 | 179.8° | 180.0° |
| N | C1 | C | H23 | 0.0° | 90.0° |
| N | C1 | C | H24 | 120.0° | 150.0° |
| N | C1 | C | H25 | 120.0° | 30.0° |
| C | C1 | C2 | H1 | 0.6° | 0.2° |
| C1 | C | H23 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C13 | C14 | C19 | C15 | 178.8° | 179.7° |
| C13 | C14 | C19 | C18 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 179.6° | 179.9° |
| C14 | C13 | C12 | H5 | 60.2° | 60.0° |
| C14 | C13 | C12 | H6 | 58.7° | 60.0° |
| C14 | C13 | H7 | H8 | 119.1° | 120.0° |
| C13 | C14 | C15 | H9 | 0.4° | 0.0° |
| C13 | C14 | C19 | H11 | 0.3° | 0.0° |
| C14 | C19 | C18 | H11 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.8° | 0.2° |
| C14 | C19 | C18 | O1 | 179.3° | 180.0° |
| C14 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C14 | C13 | H7 | 33.9° | 30.0° |
| C19 | C14 | C13 | H8 | 153.3° | 150.0° |
| C19 | C14 | C15 | H9 | 179.3° | 179.7° |
| C15 | C14 | C19 | C18 | 0.9° | 0.2° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C13 | H7 | 147.3° | 150.3° |
| C15 | C14 | C13 | H8 | 27.8° | 30.3° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C15 | C14 | C19 | H11 | 179.2° | 179.7° |
| C19 | C18 | O1 | C17 | 179.1° | 180.0° |
| C19 | C18 | O1 | C20 | 42.5° | 0.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.3° |
| C19 | C18 | C17 | O2 | 176.6° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.3° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | O2 | 176.4° | 180.0° |
| O1 | C18 | C17 | C16 | 178.6° | 179.7° |
| O1 | C18 | C17 | O2 | 2.6° | 0.0° |
| O1 | C18 | C19 | H11 | 0.7° | 0.0° |
| C18 | O1 | C20 | H12 | 180.0° | 60.0° |
| C18 | O1 | C20 | H13 | 60.0° | 179.9° |
| C18 | O1 | C20 | H14 | 60.0° | 60.0° |
| C17 | C18 | O1 | C20 | 138.4° | 180.0° |
| C18 | C17 | C16 | O2 | 175.7° | 179.7° |
| C18 | C17 | O2 | C21 | 101.9° | 179.7° |
| C18 | C17 | C16 | H10 | 179.3° | 179.8° |
| C17 | C18 | C19 | H11 | 179.8° | 180.0° |
| O1 | C20 | H12 | H13 | 120.0° | 120.0° |
| O1 | C20 | H12 | H14 | 120.0° | 120.0° |
| O1 | C20 | H13 | H14 | 120.0° | 120.0° |
| C16 | C17 | O2 | C21 | 74.0° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| O2 | C17 | C16 | H10 | 3.6° | 0.1° |
| C17 | O2 | C21 | H15 | 180.0° | 60.0° |
| C17 | O2 | C21 | H16 | 60.0° | 60.0° |
| C17 | O2 | C21 | H17 | 60.0° | 180.0° |
| O2 | C21 | H15 | H16 | 120.0° | 120.0° |
| O2 | C21 | H15 | H17 | 120.0° | 120.0° |
| O2 | C21 | H16 | H17 | 120.0° | 120.0° |
| H3 | C7 | C6 | H19 | 0.5° | 0.2° |
| H5 | C12 | C13 | H7 | 179.5° | 180.0° |
| H5 | C12 | C13 | H8 | 60.0° | 60.0° |
| H6 | C12 | C13 | H7 | 61.6° | 60.0° |
| H6 | C12 | C13 | H8 | 179.0° | 180.0° |
| H9 | C15 | C16 | H10 | 0.0° | 0.1° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H20 | N1 | C4 | H21 | 81.6° | 120.0° |
| H20 | N1 | C4 | H22 | 37.0° | 120.0° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
