2K0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.49Å | 1.49Å | |
| C15 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C9 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C17 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.50Å | |
| C22 | C18 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| N4 | C21 | sing | 1.47Å | 1.49Å | |
| N4 | C20 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C3 | sing | 1.48Å | 1.49Å | |
| CL | C2 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| O | C6 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N1 | C10 | 116.3° | 121.8° |
| N1 | C14 | C13 | 124.1° | 121.4° |
| N1 | C14 | H4 | 117.9° | 119.3° |
| N1 | C10 | N | 126.5° | 132.7° |
| N1 | C10 | C11 | 125.2° | 120.0° |
| C14 | C13 | C15 | 120.0° | 120.4° |
| C14 | C13 | C12 | 118.1° | 119.1° |
| C13 | C14 | H4 | 117.9° | 119.3° |
| N2 | C16 | C15 | 111.5° | 108.1° |
| C16 | N2 | N3 | 106.1° | 108.5° |
| N2 | C16 | H5 | 124.3° | 125.9° |
| C16 | C15 | C13 | 130.8° | 126.2° |
| C16 | C15 | C17 | 102.6° | 107.6° |
| C15 | C16 | H5 | 124.3° | 126.0° |
| N2 | N3 | C17 | 110.1° | 108.2° |
| N2 | N3 | C18 | 120.6° | 125.9° |
| N | C10 | C11 | 108.3° | 107.3° |
| C10 | N | C9 | 109.1° | 110.5° |
| C10 | N | H19 | 125.5° | 124.7° |
| C10 | C11 | C12 | 116.1° | 119.8° |
| C10 | C11 | C8 | 106.5° | 106.1° |
| C13 | C15 | C17 | 126.4° | 126.3° |
| C15 | C13 | C12 | 121.9° | 120.5° |
| C15 | C17 | N3 | 109.7° | 107.6° |
| C15 | C17 | H20 | 125.2° | 126.2° |
| C13 | C12 | C11 | 119.9° | 118.0° |
| C13 | C12 | H3 | 120.0° | 121.0° |
| N | C9 | C8 | 110.0° | 109.8° |
| N | C9 | H2 | 125.0° | 125.1° |
| C9 | N | H19 | 125.4° | 124.7° |
| C17 | N3 | C18 | 129.1° | 125.9° |
| N3 | C17 | H20 | 125.1° | 126.2° |
| N3 | C18 | C22 | 112.1° | 109.5° |
| N3 | C18 | C19 | 110.9° | 109.5° |
| N3 | C18 | H21 | 107.5° | 109.5° |
| C18 | C22 | C21 | 106.6° | 109.3° |
| C22 | C18 | C19 | 111.6° | 109.2° |
| C18 | C22 | H12 | 110.1° | 109.5° |
| C18 | C22 | H13 | 110.2° | 109.5° |
| C22 | C18 | H21 | 107.2° | 109.5° |
| C22 | C21 | N4 | 110.4° | 109.6° |
| C22 | C21 | H10 | 109.3° | 109.4° |
| C22 | C21 | H11 | 109.2° | 109.4° |
| C21 | C22 | H12 | 110.2° | 109.5° |
| C21 | C22 | H13 | 110.1° | 109.5° |
| C12 | C11 | C8 | 136.5° | 134.2° |
| C11 | C12 | H3 | 120.0° | 121.0° |
| C11 | C8 | C9 | 105.9° | 106.3° |
| C11 | C8 | C7 | 126.9° | 126.9° |
| C9 | C8 | C7 | 126.5° | 126.8° |
| C8 | C9 | H2 | 125.0° | 125.1° |
| C18 | C19 | C20 | 108.9° | 109.3° |
| C18 | C19 | H6 | 109.6° | 109.5° |
| C18 | C19 | H7 | 109.6° | 109.5° |
| C19 | C18 | H21 | 107.2° | 109.5° |
| C19 | C20 | N4 | 110.1° | 109.6° |
| C20 | C19 | H6 | 109.6° | 109.5° |
| C20 | C19 | H7 | 109.6° | 109.5° |
| C19 | C20 | H8 | 109.3° | 109.4° |
| C19 | C20 | H9 | 109.3° | 109.5° |
| C21 | N4 | C20 | 111.8° | 111.2° |
| N4 | C21 | H10 | 109.2° | 109.5° |
| N4 | C21 | H11 | 109.3° | 109.5° |
| C21 | N4 | H22 | 108.9° | 111.0° |
| N4 | C20 | H8 | 109.3° | 109.4° |
| N4 | C20 | H9 | 109.3° | 109.5° |
| C20 | N4 | H22 | 108.9° | 111.1° |
| C8 | C7 | O1 | 124.3° | 120.0° |
| C8 | C7 | C3 | 117.7° | 120.0° |
| O1 | C7 | C3 | 117.8° | 120.0° |
| C7 | C3 | C2 | 122.5° | 120.1° |
| C7 | C3 | C4 | 119.7° | 120.2° |
| CL | C2 | C3 | 120.8° | 120.1° |
| CL | C2 | C1 | 118.0° | 120.1° |
| C2 | C3 | C4 | 117.8° | 119.7° |
| C3 | C2 | C1 | 121.3° | 119.8° |
| C3 | C4 | C5 | 121.6° | 119.9° |
| C3 | C4 | H14 | 119.2° | 120.0° |
| C2 | C1 | C | 119.7° | 120.2° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C4 | C5 | C | 118.7° | 120.2° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C5 | C4 | H14 | 119.2° | 120.1° |
| C1 | C | C5 | 120.9° | 120.3° |
| C | C1 | H1 | 120.1° | 119.9° |
| C1 | C | H18 | 119.5° | 119.9° |
| C | C5 | C6 | 120.6° | 119.9° |
| C5 | C | H18 | 119.5° | 119.8° |
| C5 | C6 | O | 111.8° | 109.5° |
| C5 | C6 | H15 | 108.9° | 109.5° |
| C5 | C6 | H16 | 108.9° | 109.5° |
| O | C6 | H15 | 108.9° | 109.4° |
| O | C6 | H16 | 108.9° | 109.4° |
| C6 | O | H17 | 109.5° | 114.0° |
| H6 | C19 | H7 | 109.5° | 109.6° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.4° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | C13 | H4 | 180.0° | 179.9° |
| C14 | N1 | C10 | N | 177.5° | 180.0° |
| C14 | N1 | C10 | C11 | 2.6° | 0.1° |
| N1 | C14 | C13 | C15 | 177.1° | 180.0° |
| N1 | C14 | C13 | C12 | 1.7° | 0.1° |
| C10 | N1 | C14 | C13 | 1.3° | 0.0° |
| N1 | C10 | N | C11 | 179.9° | 179.9° |
| N1 | C10 | N | C9 | 176.9° | 179.9° |
| N1 | C10 | C11 | C12 | 4.1° | 0.1° |
| N1 | C10 | C11 | C8 | 175.0° | 179.9° |
| C10 | N1 | C14 | H4 | 178.7° | 179.9° |
| N1 | C10 | N | H19 | 3.1° | 0.1° |
| C14 | C13 | C15 | C16 | 0.1° | 179.8° |
| C14 | C13 | C15 | C12 | 178.8° | 179.9° |
| C14 | C13 | C15 | C17 | 175.7° | 0.1° |
| C14 | C13 | C12 | C11 | 3.2° | 0.1° |
| C14 | C13 | C12 | H3 | 176.8° | 180.0° |
| N2 | C16 | C15 | H5 | 180.0° | 180.0° |
| N2 | C16 | C15 | C13 | 176.6° | 180.0° |
| N2 | C16 | C15 | C17 | 0.2° | 0.2° |
| C16 | N2 | N3 | C17 | 1.4° | 0.1° |
| C16 | N2 | N3 | C18 | 176.7° | 179.8° |
| C15 | C16 | N2 | N3 | 0.7° | 0.2° |
| C16 | C15 | C13 | C17 | 175.6° | 179.7° |
| C16 | C15 | C13 | C12 | 178.8° | 0.3° |
| C16 | C15 | C17 | N3 | 1.1° | 0.2° |
| C16 | C15 | C17 | H20 | 178.9° | 179.7° |
| N2 | N3 | C17 | C15 | 1.6° | 0.1° |
| N2 | N3 | C17 | C18 | 174.8° | 179.9° |
| N2 | N3 | C18 | C22 | 52.5° | 145.1° |
| N2 | N3 | C18 | C19 | 73.0° | 95.2° |
| N3 | N2 | C16 | H5 | 179.3° | 179.8° |
| N2 | N3 | C17 | H20 | 178.4° | 179.8° |
| N2 | N3 | C18 | H21 | 170.1° | 25.0° |
| C10 | N | C9 | H19 | 180.0° | 180.0° |
| N | C10 | C11 | C12 | 176.0° | 180.0° |
| N | C10 | C11 | C8 | 5.1° | 0.2° |
| C10 | N | C9 | C8 | 0.1° | 0.2° |
| C10 | N | C9 | H2 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 4.2° | 0.0° |
| C11 | C10 | N | C9 | 3.2° | 0.0° |
| C10 | C11 | C12 | C8 | 167.3° | 179.8° |
| C10 | C11 | C8 | C9 | 5.1° | 0.3° |
| C10 | C11 | C8 | C7 | 175.9° | 180.0° |
| C10 | C11 | C12 | H3 | 175.8° | 180.0° |
| C11 | C10 | N | H19 | 176.8° | 180.0° |
| C13 | C15 | C17 | N3 | 177.7° | 179.9° |
| C15 | C13 | C12 | C11 | 175.6° | 180.0° |
| C15 | C13 | C12 | H3 | 4.4° | 0.1° |
| C15 | C13 | C14 | H4 | 2.9° | 0.1° |
| C13 | C15 | C16 | H5 | 3.3° | 0.0° |
| C13 | C15 | C17 | H20 | 2.3° | 0.0° |
| C17 | C15 | C13 | C12 | 5.5° | 180.0° |
| C15 | C17 | N3 | H20 | 180.0° | 179.9° |
| C15 | C17 | N3 | C18 | 176.4° | 180.0° |
| C17 | C15 | C16 | H5 | 179.7° | 179.7° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 171.5° | 179.8° |
| C12 | C13 | C14 | H4 | 178.3° | 180.0° |
| N | C9 | C8 | C11 | 3.3° | 0.3° |
| N | C9 | C8 | H2 | 180.0° | 180.0° |
| N | C9 | C8 | C7 | 174.1° | 180.0° |
| C17 | N3 | C18 | C22 | 133.2° | 34.8° |
| C17 | N3 | C18 | C19 | 101.3° | 84.9° |
| C17 | N3 | C18 | H21 | 15.6° | 154.9° |
| N3 | C18 | C22 | C19 | 125.1° | 119.9° |
| N3 | C18 | C22 | H21 | 117.8° | 120.2° |
| N3 | C18 | C22 | C21 | 175.5° | 177.6° |
| N3 | C18 | C19 | H21 | 117.1° | 120.2° |
| N3 | C18 | C19 | C20 | 175.5° | 177.6° |
| N3 | C18 | C19 | H6 | 64.6° | 62.5° |
| N3 | C18 | C19 | H7 | 55.5° | 57.6° |
| N3 | C18 | C22 | H12 | 56.0° | 57.6° |
| N3 | C18 | C22 | H13 | 64.9° | 62.5° |
| C18 | N3 | C17 | H20 | 3.6° | 0.1° |
| C18 | C22 | C21 | H12 | 119.5° | 119.9° |
| C18 | C22 | C21 | H13 | 119.6° | 120.0° |
| C22 | C18 | C19 | H21 | 117.1° | 119.9° |
| C22 | C18 | C19 | C20 | 58.7° | 57.7° |
| C18 | C22 | C21 | N4 | 59.1° | 59.2° |
| C22 | C18 | C19 | H6 | 61.2° | 177.6° |
| C22 | C18 | C19 | H7 | 178.7° | 62.3° |
| C18 | C22 | C21 | H10 | 61.1° | 60.9° |
| C18 | C22 | C21 | H11 | 179.3° | 179.2° |
| C18 | C22 | H12 | H13 | 121.3° | 120.1° |
| C21 | C22 | C18 | C19 | 59.3° | 57.6° |
| C22 | C21 | N4 | H10 | 120.2° | 120.0° |
| C22 | C21 | N4 | H11 | 120.2° | 120.0° |
| C22 | C21 | N4 | C20 | 60.9° | 61.7° |
| C22 | C21 | H10 | H11 | 119.6° | 119.9° |
| C21 | C22 | H12 | H13 | 121.3° | 120.1° |
| C21 | C22 | C18 | H21 | 57.8° | 62.3° |
| C22 | C21 | N4 | H22 | 178.7° | 174.2° |
| C12 | C11 | C8 | C9 | 173.2° | 179.9° |
| C12 | C11 | C8 | C7 | 16.0° | 0.2° |
| C11 | C8 | C9 | C7 | 170.9° | 179.7° |
| C11 | C8 | C7 | O1 | 5.9° | 5.5° |
| C11 | C8 | C7 | C3 | 179.0° | 174.4° |
| C11 | C8 | C9 | H2 | 176.7° | 179.8° |
| C8 | C11 | C12 | H3 | 8.4° | 0.2° |
| C9 | C8 | C7 | O1 | 163.1° | 174.8° |
| C9 | C8 | C7 | C3 | 12.0° | 5.3° |
| C8 | C9 | N | H19 | 179.9° | 179.8° |
| C18 | C19 | C20 | H6 | 119.9° | 119.9° |
| C18 | C19 | C20 | H7 | 119.9° | 119.9° |
| C18 | C19 | C20 | N4 | 56.6° | 59.2° |
| C18 | C19 | H6 | H7 | 120.3° | 120.1° |
| C18 | C19 | C20 | H8 | 176.7° | 179.2° |
| C18 | C19 | C20 | H9 | 63.5° | 60.9° |
| C19 | C18 | C22 | H12 | 178.9° | 62.3° |
| C19 | C18 | C22 | H13 | 60.2° | 177.6° |
| C19 | C20 | N4 | C21 | 58.8° | 61.7° |
| C19 | C20 | N4 | H8 | 120.1° | 120.0° |
| C19 | C20 | N4 | H9 | 120.1° | 120.1° |
| C20 | C19 | H6 | H7 | 120.3° | 120.2° |
| C19 | C20 | H8 | H9 | 119.7° | 120.0° |
| C20 | C19 | C18 | H21 | 58.4° | 62.3° |
| C19 | C20 | N4 | H22 | 179.2° | 174.2° |
| C21 | N4 | C20 | H22 | 120.4° | 124.1° |
| C21 | N4 | C20 | H8 | 178.9° | 178.3° |
| C21 | N4 | C20 | H9 | 61.3° | 58.4° |
| N4 | C21 | H10 | H11 | 119.6° | 120.0° |
| N4 | C21 | C22 | H12 | 178.6° | 60.8° |
| N4 | C21 | C22 | H13 | 60.5° | 179.1° |
| N4 | C20 | C19 | H6 | 63.3° | 179.1° |
| N4 | C20 | C19 | H7 | 176.5° | 60.7° |
| N4 | C20 | H8 | H9 | 119.7° | 119.9° |
| C20 | N4 | C21 | H10 | 59.2° | 58.3° |
| C20 | N4 | C21 | H11 | 178.9° | 178.3° |
| C8 | C7 | O1 | C3 | 175.1° | 179.9° |
| C8 | C7 | C3 | C2 | 77.2° | 75.7° |
| C8 | C7 | C3 | C4 | 105.3° | 104.3° |
| C7 | C8 | C9 | H2 | 5.9° | 0.0° |
| O1 | C7 | C3 | C2 | 98.2° | 104.2° |
| O1 | C7 | C3 | C4 | 79.3° | 75.7° |
| C7 | C3 | C2 | CL | 1.7° | 0.1° |
| C7 | C3 | C2 | C4 | 177.6° | 180.0° |
| C7 | C3 | C2 | C1 | 179.5° | 180.0° |
| C7 | C3 | C4 | C5 | 178.8° | 180.0° |
| C7 | C3 | C4 | H14 | 1.2° | 0.0° |
| CL | C2 | C3 | C1 | 178.7° | 179.9° |
| CL | C2 | C3 | C4 | 179.3° | 179.9° |
| CL | C2 | C1 | C | 179.4° | 180.0° |
| CL | C2 | C1 | H1 | 0.6° | 0.4° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | C | 0.7° | 0.1° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C3 | C4 | H14 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 1.9° | 0.0° |
| C3 | C4 | C5 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.9° | 0.0° |
| C3 | C4 | C5 | C6 | 178.4° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 1.5° | 0.1° |
| C2 | C1 | C | H18 | 178.5° | 179.7° |
| C4 | C5 | C | C1 | 2.2° | 0.0° |
| C4 | C5 | C | C6 | 177.5° | 180.0° |
| C4 | C5 | C6 | O | 109.4° | 90.0° |
| C4 | C5 | C6 | H15 | 130.2° | 150.0° |
| C4 | C5 | C6 | H16 | 10.9° | 30.0° |
| C4 | C5 | C | H18 | 177.8° | 179.7° |
| C1 | C | C5 | H18 | 180.0° | 179.7° |
| C1 | C | C5 | C6 | 179.7° | 180.0° |
| C | C5 | C6 | O | 68.0° | 90.0° |
| C5 | C | C1 | H1 | 178.5° | 179.7° |
| C | C5 | C4 | H14 | 179.1° | 180.0° |
| C | C5 | C6 | H15 | 52.3° | 30.0° |
| C | C5 | C6 | H16 | 171.6° | 150.0° |
| C5 | C6 | O | H15 | 120.3° | 120.0° |
| C5 | C6 | O | H16 | 120.4° | 120.0° |
| C6 | C5 | C4 | H14 | 1.6° | 0.1° |
| C5 | C6 | H15 | H16 | 119.0° | 120.1° |
| C5 | C6 | O | H17 | 180.0° | 180.0° |
| C6 | C5 | C | H18 | 0.3° | 0.2° |
| O | C6 | H15 | H16 | 118.9° | 119.9° |
| H1 | C1 | C | H18 | 1.5° | 0.0° |
| H2 | C9 | N | H19 | 0.1° | 0.1° |
| H6 | C19 | C20 | H8 | 56.8° | 60.9° |
| H6 | C19 | C20 | H9 | 176.6° | 59.0° |
| H6 | C19 | C18 | H21 | 178.3° | 57.7° |
| H7 | C19 | C20 | H8 | 63.4° | 59.3° |
| H7 | C19 | C20 | H9 | 56.4° | 179.2° |
| H7 | C19 | C18 | H21 | 61.5° | 177.8° |
| H8 | C20 | N4 | H22 | 60.7° | 54.2° |
| H9 | C20 | N4 | H22 | 59.1° | 65.7° |
| H10 | C21 | C22 | H12 | 58.5° | 179.2° |
| H10 | C21 | C22 | H13 | 179.4° | 59.1° |
| H10 | C21 | N4 | H22 | 61.1° | 65.8° |
| H11 | C21 | C22 | H12 | 61.2° | 59.3° |
| H11 | C21 | C22 | H13 | 59.7° | 60.8° |
| H11 | C21 | N4 | H22 | 58.6° | 54.2° |
| H12 | C22 | C18 | H21 | 61.8° | 177.8° |
| H13 | C22 | C18 | H21 | 177.3° | 57.7° |
| H15 | C6 | O | H17 | 59.7° | 60.0° |
| H16 | C6 | O | H17 | 59.6° | 59.9° |
