65C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.38Å | 1.35Å | |
| N3 | C7 | sing | 1.47Å | 1.43Å | |
| C15 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.47Å | 1.44Å | |
| N2 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C16 | sing | 1.48Å | 1.49Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.41Å | Aromatic |
| N | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| N4 | C9 | sing | 1.39Å | 1.37Å | |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| CL | C17 | sing | 1.74Å | 1.79Å | |
| N5 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.78Å | |
| C11 | C14 | sing | 1.43Å | 1.29Å | |
| C14 | N6 | trip | 1.14Å | 1.17Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N7 | C6 | 120.8° | 121.1° |
| N7 | C15 | C4 | 119.9° | 119.1° |
| N7 | C15 | H8 | 120.1° | 120.5° |
| N7 | C6 | N3 | 118.8° | 119.0° |
| N7 | C6 | N2 | 120.0° | 122.0° |
| C6 | N3 | C7 | 123.0° | 120.0° |
| N3 | C6 | N2 | 121.2° | 118.9° |
| C6 | N3 | H14 | 106.0° | 120.0° |
| N3 | C7 | C8 | 103.2° | 109.4° |
| C7 | N3 | H14 | 106.0° | 120.0° |
| N3 | C7 | H15 | 111.0° | 109.5° |
| N3 | C7 | H16 | 111.0° | 109.5° |
| C15 | C4 | C3 | 121.1° | 120.9° |
| C15 | C4 | C5 | 119.3° | 118.2° |
| C4 | C15 | H8 | 120.1° | 120.4° |
| C6 | N2 | C5 | 121.8° | 120.7° |
| C7 | C8 | N4 | 111.5° | 109.4° |
| C8 | C7 | H15 | 111.0° | 109.5° |
| C8 | C7 | H16 | 111.0° | 109.5° |
| C7 | C8 | H17 | 108.9° | 109.5° |
| C7 | C8 | H18 | 108.9° | 109.5° |
| C3 | C4 | C5 | 119.5° | 120.9° |
| C4 | C3 | N1 | 113.0° | 125.9° |
| C4 | C3 | N | 130.9° | 125.8° |
| C4 | C5 | N2 | 118.2° | 118.8° |
| C4 | C5 | C16 | 125.9° | 120.6° |
| C8 | N4 | C9 | 126.2° | 120.0° |
| N4 | C8 | H17 | 109.0° | 109.5° |
| N4 | C8 | H18 | 108.9° | 109.5° |
| C8 | N4 | H19 | 105.2° | 120.0° |
| N2 | C5 | C16 | 115.8° | 120.6° |
| C3 | N1 | C1 | 100.6° | 109.2° |
| N1 | C3 | N | 116.2° | 108.3° |
| N1 | C1 | C | 129.8° | 125.8° |
| N1 | C1 | C2 | 114.0° | 108.4° |
| C3 | N | C2 | 104.0° | 107.0° |
| C3 | N | H9 | 128.0° | 126.5° |
| C5 | C16 | C21 | 120.2° | 120.1° |
| C5 | C16 | C17 | 120.4° | 120.1° |
| C | C1 | C2 | 116.2° | 125.8° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C2 | N | 105.2° | 107.0° |
| C1 | C2 | H1 | 127.4° | 126.5° |
| N | C2 | H1 | 127.4° | 126.4° |
| C2 | N | H9 | 128.0° | 126.5° |
| N4 | C9 | C13 | 125.9° | 119.6° |
| N4 | C9 | N5 | 115.9° | 119.5° |
| C9 | N4 | H19 | 105.1° | 120.0° |
| C21 | C16 | C17 | 119.3° | 119.8° |
| C16 | C21 | C20 | 120.9° | 119.9° |
| C16 | C21 | H5 | 119.5° | 120.1° |
| C16 | C17 | CL | 121.2° | 120.1° |
| C16 | C17 | C18 | 119.8° | 119.8° |
| C21 | C20 | C19 | 118.6° | 120.1° |
| C20 | C21 | H5 | 119.5° | 120.0° |
| C21 | C20 | H7 | 120.7° | 119.9° |
| C13 | C9 | N5 | 118.1° | 120.9° |
| C9 | C13 | C12 | 119.2° | 119.4° |
| C9 | C13 | H4 | 120.4° | 120.3° |
| C9 | N5 | C10 | 123.4° | 121.6° |
| C13 | C12 | C11 | 120.6° | 118.5° |
| C13 | C12 | H3 | 119.7° | 120.7° |
| C12 | C13 | H4 | 120.4° | 120.3° |
| CL | C17 | C18 | 118.9° | 120.1° |
| N5 | C10 | C11 | 121.4° | 120.6° |
| N5 | C10 | H2 | 119.3° | 119.7° |
| C17 | C18 | C19 | 121.1° | 120.1° |
| C17 | C18 | H6 | 119.5° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.3° |
| C20 | C19 | CL1 | 121.7° | 119.9° |
| C19 | C20 | H7 | 120.7° | 119.9° |
| C12 | C11 | C10 | 117.3° | 119.0° |
| C12 | C11 | C14 | 124.5° | 120.5° |
| C11 | C12 | H3 | 119.7° | 120.8° |
| C10 | C11 | C14 | 118.2° | 120.5° |
| C11 | C10 | H2 | 119.3° | 119.8° |
| C18 | C19 | CL1 | 118.1° | 119.9° |
| C19 | C18 | H6 | 119.5° | 119.9° |
| C11 | C14 | N6 | 178.7° | 179.9° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N7 | C6 | N3 | 179.7° | 180.0° |
| N7 | C15 | C4 | H8 | 180.0° | 179.9° |
| C15 | N7 | C6 | N2 | 0.2° | 0.3° |
| N7 | C15 | C4 | C3 | 177.4° | 180.0° |
| N7 | C15 | C4 | C5 | 0.9° | 0.2° |
| N7 | C6 | N3 | N2 | 179.5° | 179.7° |
| N7 | C6 | N3 | C7 | 176.3° | 0.3° |
| C6 | N7 | C15 | C4 | 0.4° | 0.1° |
| N7 | C6 | N2 | C5 | 2.1° | 0.3° |
| C6 | N7 | C15 | H8 | 179.6° | 180.0° |
| N7 | C6 | N3 | H14 | 61.8° | 179.8° |
| C6 | N3 | C7 | H14 | 121.9° | 180.0° |
| C6 | N3 | C7 | C8 | 87.3° | 180.0° |
| N3 | C6 | N2 | C5 | 178.4° | 180.0° |
| C6 | N3 | C7 | H15 | 31.7° | 60.0° |
| C6 | N3 | C7 | H16 | 153.7° | 60.0° |
| C7 | N3 | C6 | N2 | 3.2° | 180.0° |
| N3 | C7 | C8 | H15 | 119.0° | 120.0° |
| N3 | C7 | C8 | H16 | 119.0° | 120.0° |
| N3 | C7 | C8 | N4 | 165.0° | 180.0° |
| N3 | C7 | H15 | H16 | 122.9° | 120.0° |
| N3 | C7 | C8 | H17 | 74.7° | 60.0° |
| N3 | C7 | C8 | H18 | 44.7° | 60.0° |
| C15 | C4 | C3 | C5 | 176.5° | 179.8° |
| C15 | C4 | C5 | N2 | 2.7° | 0.2° |
| C15 | C4 | C3 | N1 | 44.0° | 174.8° |
| C15 | C4 | C3 | N | 135.2° | 5.1° |
| C15 | C4 | C5 | C16 | 178.7° | 179.8° |
| C6 | N2 | C5 | C4 | 3.4° | 0.0° |
| C6 | N2 | C5 | C16 | 179.8° | 180.0° |
| N2 | C6 | N3 | H14 | 118.7° | 0.0° |
| C7 | C8 | N4 | H17 | 120.3° | 120.0° |
| C7 | C8 | N4 | H18 | 120.3° | 120.0° |
| C7 | C8 | N4 | C9 | 78.3° | 180.0° |
| C8 | C7 | N3 | H14 | 150.8° | 0.0° |
| C8 | C7 | H15 | H16 | 122.9° | 120.0° |
| C7 | C8 | H17 | H18 | 119.1° | 120.0° |
| C7 | C8 | N4 | H19 | 43.9° | 0.0° |
| C3 | C4 | C5 | N2 | 179.2° | 180.0° |
| C4 | C3 | N1 | N | 179.4° | 179.8° |
| C4 | C3 | N1 | C1 | 179.5° | 179.9° |
| C3 | C4 | C5 | C16 | 4.8° | 0.0° |
| C4 | C3 | N | C2 | 179.6° | 180.0° |
| C3 | C4 | C15 | H8 | 2.6° | 0.1° |
| C4 | C3 | N | H9 | 0.5° | 0.1° |
| C4 | C5 | N2 | C16 | 176.4° | 180.0° |
| C5 | C4 | C3 | N1 | 139.5° | 5.5° |
| C5 | C4 | C3 | N | 41.2° | 174.7° |
| C4 | C5 | C16 | C21 | 120.5° | 85.2° |
| C4 | C5 | C16 | C17 | 63.0° | 94.8° |
| C5 | C4 | C15 | H8 | 179.1° | 179.7° |
| C8 | N4 | C9 | H19 | 122.2° | 180.0° |
| C8 | N4 | C9 | C13 | 11.5° | 0.0° |
| C8 | N4 | C9 | N5 | 164.9° | 179.8° |
| N4 | C8 | C7 | H15 | 46.0° | 60.0° |
| N4 | C8 | C7 | H16 | 76.0° | 60.0° |
| N4 | C8 | H17 | H18 | 119.1° | 120.0° |
| N2 | C5 | C16 | C21 | 63.4° | 94.8° |
| N2 | C5 | C16 | C17 | 113.1° | 85.2° |
| C3 | N1 | C1 | C | 179.7° | 180.0° |
| C3 | N1 | C1 | C2 | 0.1° | 0.2° |
| N1 | C3 | N | C2 | 0.3° | 0.2° |
| N1 | C3 | N | H9 | 179.7° | 179.9° |
| C1 | N1 | C3 | N | 0.2° | 0.0° |
| N1 | C1 | C | C2 | 179.6° | 179.8° |
| N1 | C1 | C2 | N | 0.3° | 0.3° |
| N1 | C1 | C2 | H1 | 179.7° | 180.0° |
| N1 | C1 | C | H11 | 0.0° | 90.0° |
| N1 | C1 | C | H12 | 120.0° | 150.0° |
| N1 | C1 | C | H13 | 120.0° | 30.0° |
| C3 | N | C2 | C1 | 0.3° | 0.3° |
| C3 | N | C2 | H9 | 180.0° | 179.9° |
| C3 | N | C2 | H1 | 179.7° | 180.0° |
| C5 | C16 | C21 | C17 | 176.6° | 180.0° |
| C5 | C16 | C21 | C20 | 177.0° | 180.0° |
| C5 | C16 | C17 | CL | 3.5° | 0.3° |
| C5 | C16 | C17 | C18 | 178.0° | 179.5° |
| C5 | C16 | C21 | H5 | 3.0° | 0.2° |
| C | C1 | C2 | N | 180.0° | 179.9° |
| C | C1 | C2 | H1 | 0.0° | 0.2° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C1 | C2 | N | H1 | 180.0° | 179.7° |
| C1 | C2 | N | H9 | 179.7° | 179.8° |
| C2 | C1 | C | H11 | 179.6° | 90.2° |
| C2 | C1 | C | H12 | 60.4° | 29.8° |
| C2 | C1 | C | H13 | 59.6° | 149.8° |
| N4 | C9 | C13 | N5 | 176.3° | 179.7° |
| N4 | C9 | C13 | C12 | 177.6° | 179.7° |
| N4 | C9 | N5 | C10 | 177.4° | 179.7° |
| N4 | C9 | C13 | H4 | 2.4° | 0.2° |
| C9 | N4 | C8 | H17 | 161.4° | 60.0° |
| C9 | N4 | C8 | H18 | 42.0° | 60.0° |
| C16 | C21 | C20 | H5 | 180.0° | 179.7° |
| C21 | C16 | C17 | CL | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 1.5° | 0.6° |
| C16 | C21 | C20 | C19 | 0.1° | 0.3° |
| C16 | C21 | C20 | H7 | 179.9° | 179.8° |
| C17 | C16 | C21 | C20 | 0.4° | 0.0° |
| C16 | C17 | CL | C18 | 178.5° | 179.2° |
| C16 | C17 | C18 | C19 | 2.1° | 0.8° |
| C17 | C16 | C21 | H5 | 179.6° | 179.7° |
| C16 | C17 | C18 | H6 | 177.9° | 179.7° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | CL1 | 179.5° | 180.0° |
| C9 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C9 | N5 | C10 | 0.7° | 0.0° |
| C9 | C13 | C12 | C11 | 1.3° | 0.0° |
| C9 | C13 | C12 | H3 | 178.8° | 180.0° |
| C13 | C9 | N4 | H19 | 133.7° | 180.0° |
| N5 | C9 | C13 | C12 | 1.2° | 0.0° |
| C9 | N5 | C10 | C11 | 0.2° | 0.0° |
| C9 | N5 | C10 | H2 | 179.8° | 180.0° |
| N5 | C9 | C13 | H4 | 178.8° | 180.0° |
| N5 | C9 | N4 | H19 | 42.7° | 0.3° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C13 | C12 | C11 | C14 | 179.0° | 180.0° |
| CL | C17 | C18 | C19 | 179.4° | 180.0° |
| CL | C17 | C18 | H6 | 0.6° | 0.5° |
| N5 | C10 | C11 | C12 | 0.1° | 0.0° |
| N5 | C10 | C11 | H2 | 180.0° | 180.0° |
| N5 | C10 | C11 | C14 | 178.5° | 180.0° |
| C17 | C18 | C19 | C20 | 1.6° | 0.5° |
| C17 | C18 | C19 | H6 | 180.0° | 179.5° |
| C17 | C18 | C19 | CL1 | 178.4° | 179.5° |
| C20 | C19 | C18 | CL1 | 180.0° | 180.0° |
| C19 | C20 | C21 | H5 | 179.9° | 180.0° |
| C20 | C19 | C18 | H6 | 178.5° | 180.0° |
| C12 | C11 | C10 | C14 | 178.4° | 180.0° |
| C12 | C11 | C14 | N6 | 152.7° | 124.0° |
| C12 | C11 | C10 | H2 | 179.8° | 180.0° |
| C11 | C12 | C13 | H4 | 178.8° | 180.0° |
| C10 | C11 | C14 | N6 | 25.6° | 56.0° |
| C10 | C11 | C12 | H3 | 179.3° | 180.0° |
| C18 | C19 | C20 | H7 | 179.6° | 180.0° |
| CL1 | C19 | C18 | H6 | 1.6° | 0.1° |
| CL1 | C19 | C20 | H7 | 0.5° | 0.1° |
| C14 | C11 | C10 | H2 | 1.4° | 0.0° |
| C14 | C11 | C12 | H3 | 1.0° | 0.0° |
| H1 | C2 | N | H9 | 0.3° | 0.1° |
| H3 | C12 | C13 | H4 | 1.2° | 0.0° |
| H5 | C21 | C20 | H7 | 0.1° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
| H14 | N3 | C7 | H15 | 90.2° | 120.0° |
| H14 | N3 | C7 | H16 | 31.8° | 120.0° |
| H15 | C7 | C8 | H17 | 166.3° | 180.0° |
| H15 | C7 | C8 | H18 | 74.3° | 60.0° |
| H16 | C7 | C8 | H17 | 44.3° | 60.0° |
| H16 | C7 | C8 | H18 | 163.7° | 180.0° |
| H17 | C8 | N4 | H19 | 76.3° | 120.0° |
| H18 | C8 | N4 | H19 | 164.2° | 120.0° |
