A1KCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N7 | sing | 1.46Å | 1.46Å | |
| C17 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C16 | sing | 1.34Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.48Å | |
| C15 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| C16 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C10 | sing | 1.51Å | 1.50Å | |
| C14 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | C5 | sing | 1.48Å | 1.48Å | |
| C9 | C5 | doub | 1.42Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.35Å | |
| N4 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.42Å | 1.43Å | Aromatic |
| O | C4 | sing | 1.43Å | 1.45Å | |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N8 | sing | 1.39Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N7 | C17 | 127.8° | 126.4° |
| C18 | N7 | C15 | 125.9° | 126.5° |
| N7 | C18 | H13 | 109.5° | 109.5° |
| N7 | C18 | H14 | 109.5° | 109.5° |
| N7 | C18 | H15 | 109.5° | 109.5° |
| N7 | C17 | N6 | 114.5° | 110.0° |
| C17 | N7 | C15 | 106.3° | 107.2° |
| N7 | C17 | H12 | 122.8° | 125.0° |
| C17 | N6 | C16 | 103.7° | 109.8° |
| N6 | C17 | H12 | 122.8° | 125.0° |
| N7 | C15 | C16 | 105.2° | 105.9° |
| N7 | C15 | C14 | 133.0° | 134.9° |
| N6 | C16 | C15 | 110.4° | 107.2° |
| N6 | C16 | C12 | 132.4° | 134.7° |
| C19 | C21 | C20 | 60.7° | 60.0° |
| C21 | C19 | C20 | 58.7° | 60.0° |
| C21 | C19 | C10 | 120.2° | 117.5° |
| C21 | C19 | H4 | 116.3° | 117.5° |
| C19 | C21 | H7 | 119.9° | 117.5° |
| C19 | C21 | H8 | 119.9° | 117.5° |
| C21 | C20 | C19 | 60.6° | 60.0° |
| C21 | C20 | H5 | 119.9° | 117.5° |
| C21 | C20 | H6 | 119.9° | 117.5° |
| C20 | C21 | H7 | 119.9° | 117.5° |
| C20 | C21 | H8 | 119.9° | 117.5° |
| C16 | C15 | C14 | 121.8° | 119.2° |
| C15 | C16 | C12 | 117.1° | 118.1° |
| C15 | C14 | N5 | 120.8° | 120.7° |
| C15 | C14 | H3 | 119.6° | 119.7° |
| C | N | C1 | 127.8° | 125.8° |
| C | N | N1 | 119.2° | 125.8° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.5° |
| N | C | H21 | 109.5° | 109.4° |
| C16 | C12 | C11 | 117.6° | 120.8° |
| C16 | C12 | C13 | 116.4° | 118.5° |
| C20 | C19 | C10 | 116.7° | 117.5° |
| C20 | C19 | H4 | 116.2° | 117.5° |
| C19 | C20 | H5 | 119.9° | 117.5° |
| C19 | C20 | H6 | 119.9° | 117.5° |
| C19 | C10 | N3 | 115.0° | 119.7° |
| C19 | C10 | C11 | 123.4° | 119.7° |
| C10 | C19 | H4 | 116.4° | 115.5° |
| C14 | N5 | C13 | 118.7° | 122.5° |
| N5 | C14 | H3 | 119.6° | 119.7° |
| C1 | N | N1 | 113.1° | 108.3° |
| N | C1 | C2 | 107.3° | 107.6° |
| N | C1 | H1 | 126.3° | 126.2° |
| N | N1 | C3 | 105.0° | 108.5° |
| N3 | C10 | C11 | 121.4° | 120.6° |
| C10 | N3 | C9 | 117.8° | 119.7° |
| C10 | C11 | C12 | 125.9° | 119.8° |
| C10 | C11 | N4 | 120.7° | 120.5° |
| C1 | C2 | C3 | 103.3° | 107.5° |
| C1 | C2 | C5 | 128.3° | 126.2° |
| C2 | C1 | H1 | 126.4° | 126.1° |
| C11 | C12 | C13 | 125.1° | 120.7° |
| C12 | C11 | N4 | 112.9° | 119.7° |
| C12 | C13 | N5 | 124.9° | 121.1° |
| C12 | C13 | H2 | 117.5° | 119.4° |
| N3 | C9 | C5 | 119.9° | 121.9° |
| N3 | C9 | C8 | 119.7° | 120.0° |
| C11 | N4 | C8 | 118.1° | 119.6° |
| N1 | C3 | C2 | 111.3° | 108.0° |
| N1 | C3 | O | 124.4° | 126.0° |
| N5 | C13 | H2 | 117.5° | 119.5° |
| C3 | C2 | C5 | 128.1° | 126.3° |
| C2 | C3 | O | 124.3° | 126.0° |
| C2 | C5 | C9 | 121.6° | 120.6° |
| C2 | C5 | C6 | 122.2° | 120.7° |
| C5 | C9 | C8 | 120.4° | 118.1° |
| C9 | C5 | C6 | 115.9° | 118.6° |
| C9 | C8 | N4 | 122.1° | 119.7° |
| C9 | C8 | C7 | 117.4° | 118.6° |
| C3 | O | C4 | 116.5° | 117.0° |
| N4 | C8 | C7 | 120.5° | 121.7° |
| C5 | C6 | N2 | 124.7° | 121.7° |
| C5 | C6 | H11 | 117.6° | 119.1° |
| C8 | C7 | N2 | 121.9° | 120.2° |
| C8 | C7 | N8 | 118.3° | 119.9° |
| O | C4 | H16 | 109.5° | 109.5° |
| O | C4 | H17 | 109.5° | 109.5° |
| O | C4 | H18 | 109.5° | 109.5° |
| C6 | N2 | C7 | 119.6° | 122.7° |
| N2 | C6 | H11 | 117.6° | 119.2° |
| N2 | C7 | N8 | 119.8° | 119.9° |
| C7 | N8 | H9 | 109.5° | 120.0° |
| C7 | N8 | H10 | 109.5° | 120.0° |
| H5 | C20 | H6 | 109.5° | 115.6° |
| H7 | C21 | H8 | 109.5° | 115.6° |
| H9 | N8 | H10 | 109.5° | 120.0° |
| H13 | C18 | H14 | 109.5° | 109.4° |
| H13 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.4° | 109.4° |
| H16 | C4 | H18 | 109.4° | 109.5° |
| H17 | C4 | H18 | 109.5° | 109.4° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.4° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N7 | C17 | C15 | 179.7° | 179.9° |
| C18 | N7 | C17 | N6 | 180.0° | 180.0° |
| C18 | N7 | C15 | C16 | 179.9° | 180.0° |
| C18 | N7 | C15 | C14 | 0.0° | 0.0° |
| C18 | N7 | C17 | H12 | 0.0° | 0.0° |
| N7 | C18 | H13 | H14 | 120.0° | 119.9° |
| N7 | C18 | H13 | H15 | 120.0° | 120.1° |
| N7 | C18 | H14 | H15 | 120.0° | 120.1° |
| N7 | C17 | N6 | H12 | 180.0° | 180.0° |
| N7 | C17 | N6 | C16 | 0.3° | 0.0° |
| C17 | N7 | C15 | C16 | 0.1° | 0.1° |
| C17 | N7 | C15 | C14 | 179.8° | 180.0° |
| C17 | N7 | C18 | H13 | 180.0° | 90.1° |
| C17 | N7 | C18 | H14 | 60.0° | 150.0° |
| C17 | N7 | C18 | H15 | 60.0° | 30.0° |
| N6 | C17 | N7 | C15 | 0.3° | 0.1° |
| C17 | N6 | C16 | C15 | 0.2° | 0.0° |
| C17 | N6 | C16 | C12 | 176.7° | 179.9° |
| N7 | C15 | C16 | N6 | 0.0° | 0.0° |
| N7 | C15 | C16 | C14 | 179.9° | 180.0° |
| N7 | C15 | C16 | C12 | 177.1° | 180.0° |
| N7 | C15 | C14 | N5 | 180.0° | 180.0° |
| N7 | C15 | C14 | H3 | 0.0° | 0.0° |
| C15 | N7 | C17 | H12 | 179.7° | 180.0° |
| C15 | N7 | C18 | H13 | 0.3° | 90.0° |
| C15 | N7 | C18 | H14 | 120.4° | 29.9° |
| C15 | N7 | C18 | H15 | 119.6° | 149.9° |
| N6 | C16 | C15 | C12 | 177.0° | 179.9° |
| N6 | C16 | C15 | C14 | 180.0° | 180.0° |
| N6 | C16 | C12 | C11 | 7.9° | 0.0° |
| N6 | C16 | C12 | C13 | 178.0° | 180.0° |
| C16 | N6 | C17 | H12 | 179.7° | 180.0° |
| C19 | C21 | C20 | H7 | 109.7° | 107.5° |
| C19 | C21 | C20 | H8 | 109.7° | 107.5° |
| C21 | C19 | C20 | C10 | 110.7° | 107.5° |
| C21 | C19 | C20 | H4 | 106.1° | 107.5° |
| C21 | C19 | C10 | H4 | 149.2° | 145.7° |
| C21 | C19 | C10 | N3 | 7.5° | 2.9° |
| C21 | C19 | C10 | C11 | 176.9° | 177.0° |
| C19 | C21 | C20 | H5 | 109.6° | 107.5° |
| C19 | C21 | C20 | H6 | 109.7° | 107.4° |
| C19 | C21 | H7 | H8 | 144.4° | 145.7° |
| C21 | C20 | H5 | H6 | 144.4° | 145.7° |
| C20 | C21 | H7 | H8 | 144.3° | 145.6° |
| C16 | C15 | C14 | N5 | 0.1° | 0.0° |
| C15 | C16 | C12 | C11 | 175.8° | 179.9° |
| C15 | C16 | C12 | C13 | 5.8° | 0.1° |
| C16 | C15 | C14 | H3 | 179.9° | 180.0° |
| C14 | C15 | C16 | C12 | 3.0° | 0.1° |
| C15 | C14 | N5 | H3 | 180.0° | 180.0° |
| C15 | C14 | N5 | C13 | 0.2° | 0.0° |
| C | N | C1 | N1 | 179.8° | 179.6° |
| C | N | C1 | C2 | 178.3° | 180.0° |
| C | N | N1 | C3 | 179.7° | 180.0° |
| C | N | C1 | H1 | 1.8° | 0.3° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C | H19 | H21 | 120.0° | 120.0° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| C16 | C12 | C11 | C10 | 43.1° | 129.9° |
| C16 | C12 | C11 | C13 | 169.1° | 180.0° |
| C16 | C12 | C11 | N4 | 128.1° | 50.2° |
| C16 | C12 | C13 | N5 | 6.4° | 0.1° |
| C16 | C12 | C13 | H2 | 173.6° | 180.0° |
| C20 | C19 | C10 | H4 | 143.2° | 145.7° |
| C20 | C19 | C10 | N3 | 60.1° | 65.8° |
| C20 | C19 | C10 | C11 | 115.4° | 114.3° |
| C19 | C20 | H5 | H6 | 144.4° | 145.7° |
| C19 | C10 | N3 | C11 | 175.7° | 179.9° |
| C19 | C10 | C11 | C12 | 9.9° | 0.1° |
| C19 | C10 | N3 | C9 | 179.0° | 180.0° |
| C19 | C10 | C11 | N4 | 179.6° | 179.9° |
| C10 | C19 | C20 | H5 | 1.0° | 145.0° |
| C10 | C19 | C20 | H6 | 139.7° | 0.0° |
| C10 | C19 | C21 | H7 | 5.0° | 0.0° |
| C10 | C19 | C21 | H8 | 145.6° | 145.0° |
| C14 | N5 | C13 | C12 | 3.6° | 0.1° |
| C14 | N5 | C13 | H2 | 176.4° | 180.0° |
| N | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N | N1 | C3 | 0.1° | 0.4° |
| N | C1 | C2 | C3 | 2.2° | 0.3° |
| N | C1 | C2 | C5 | 176.9° | 179.8° |
| C1 | N | C | H19 | 179.8° | 90.0° |
| C1 | N | C | H20 | 60.2° | 150.1° |
| C1 | N | C | H21 | 59.8° | 30.0° |
| N1 | N | C1 | C2 | 1.6° | 0.4° |
| N | N1 | C3 | C2 | 1.4° | 0.3° |
| N | N1 | C3 | O | 179.9° | 179.8° |
| N1 | N | C1 | H1 | 178.4° | 179.9° |
| N1 | N | C | H19 | 0.0° | 89.5° |
| N1 | N | C | H20 | 120.0° | 30.5° |
| N1 | N | C | H21 | 120.0° | 150.5° |
| N3 | C10 | C11 | C12 | 174.8° | 180.0° |
| N3 | C10 | C11 | N4 | 4.3° | 0.2° |
| C10 | N3 | C9 | C5 | 180.0° | 180.0° |
| C10 | N3 | C9 | C8 | 2.0° | 0.0° |
| N3 | C10 | C19 | H4 | 156.7° | 148.6° |
| C10 | C11 | C12 | N4 | 171.2° | 179.9° |
| C10 | C11 | C12 | C13 | 147.8° | 50.1° |
| C11 | C10 | N3 | C9 | 3.3° | 0.1° |
| C10 | C11 | N4 | C8 | 3.6° | 0.1° |
| C11 | C10 | C19 | H4 | 27.7° | 31.3° |
| C1 | C2 | C3 | N1 | 2.3° | 0.0° |
| C1 | C2 | C3 | C5 | 174.7° | 180.0° |
| C1 | C2 | C5 | C9 | 7.8° | 115.0° |
| C1 | C2 | C3 | O | 179.0° | 180.0° |
| C1 | C2 | C5 | C6 | 164.9° | 65.3° |
| C11 | C12 | C13 | N5 | 175.6° | 179.9° |
| C12 | C11 | N4 | C8 | 175.3° | 180.0° |
| C11 | C12 | C13 | H2 | 4.4° | 0.0° |
| C13 | C12 | C11 | N4 | 41.0° | 129.8° |
| C12 | C13 | N5 | H2 | 180.0° | 179.9° |
| N3 | C9 | C5 | C2 | 6.0° | 0.1° |
| N3 | C9 | C5 | C8 | 177.9° | 180.0° |
| N3 | C9 | C8 | N4 | 1.5° | 0.0° |
| N3 | C9 | C5 | C6 | 179.1° | 179.7° |
| N3 | C9 | C8 | C7 | 179.8° | 180.0° |
| C11 | N4 | C8 | C9 | 2.3° | 0.0° |
| C11 | N4 | C8 | C7 | 179.0° | 180.0° |
| N1 | C3 | C2 | O | 178.7° | 180.0° |
| N1 | C3 | C2 | C5 | 177.0° | 180.0° |
| N1 | C3 | O | C4 | 12.2° | 0.0° |
| C13 | N5 | C14 | H3 | 179.8° | 180.0° |
| C3 | C2 | C5 | C9 | 178.8° | 65.0° |
| C3 | C2 | C5 | C6 | 8.5° | 114.7° |
| C2 | C3 | O | C4 | 169.2° | 180.0° |
| C3 | C2 | C1 | H1 | 177.8° | 180.0° |
| C2 | C5 | C9 | C6 | 173.1° | 179.8° |
| C2 | C5 | C9 | C8 | 176.1° | 180.0° |
| C5 | C2 | C3 | O | 4.3° | 0.0° |
| C2 | C5 | C6 | N2 | 176.3° | 179.7° |
| C5 | C2 | C1 | H1 | 3.0° | 0.0° |
| C2 | C5 | C6 | H11 | 3.7° | 0.3° |
| C5 | C9 | C8 | N4 | 179.4° | 180.0° |
| C5 | C9 | C8 | C7 | 1.8° | 0.0° |
| C9 | C5 | C6 | N2 | 3.2° | 0.6° |
| C9 | C5 | C6 | H11 | 176.7° | 179.9° |
| C9 | C8 | N4 | C7 | 178.7° | 180.0° |
| C8 | C9 | C5 | C6 | 3.0° | 0.3° |
| C9 | C8 | C7 | N2 | 0.7° | 0.0° |
| C9 | C8 | C7 | N8 | 179.9° | 179.7° |
| C3 | O | C4 | H16 | 180.0° | 180.0° |
| C3 | O | C4 | H17 | 60.0° | 60.0° |
| C3 | O | C4 | H18 | 60.0° | 60.0° |
| N4 | C8 | C7 | N2 | 179.4° | 180.0° |
| N4 | C8 | C7 | N8 | 1.3° | 0.2° |
| C5 | C6 | N2 | H11 | 180.0° | 179.4° |
| C5 | C6 | N2 | C7 | 2.2° | 0.6° |
| C8 | C7 | N2 | C6 | 0.8° | 0.2° |
| C8 | C7 | N2 | N8 | 179.3° | 179.8° |
| C8 | C7 | N8 | H9 | 179.3° | 179.7° |
| C8 | C7 | N8 | H10 | 59.3° | 0.2° |
| O | C4 | H16 | H17 | 120.0° | 120.0° |
| O | C4 | H16 | H18 | 120.0° | 120.1° |
| O | C4 | H17 | H18 | 120.0° | 120.0° |
| C6 | N2 | C7 | N8 | 180.0° | 180.0° |
| N2 | C7 | N8 | H9 | 0.0° | 0.1° |
| N2 | C7 | N8 | H10 | 120.0° | 180.0° |
| C7 | N2 | C6 | H11 | 177.8° | 179.9° |
| C7 | N8 | H9 | H10 | 120.0° | 179.9° |
| H4 | C19 | C20 | H5 | 144.2° | 0.1° |
| H4 | C19 | C20 | H6 | 3.5° | 145.0° |
| H4 | C19 | C21 | H7 | 144.3° | 145.0° |
| H4 | C19 | C21 | H8 | 3.6° | 0.0° |
| H5 | C20 | C21 | H7 | 0.0° | 145.0° |
| H5 | C20 | C21 | H8 | 140.7° | 0.0° |
| H6 | C20 | C21 | H7 | 140.7° | 0.1° |
| H6 | C20 | C21 | H8 | 0.0° | 145.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C4 | H17 | H18 | 120.0° | 119.9° |
| H19 | C | H20 | H21 | 119.9° | 120.0° |
