0KR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C14 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C4 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.53Å | 1.56Å | |
| C4 | C12 | sing | 1.53Å | 1.51Å | |
| C16 | C21 | sing | 1.43Å | 1.44Å | |
| C1 | N1 | sing | 1.47Å | 1.52Å | |
| C1 | C3 | sing | 1.51Å | 1.56Å | |
| O1 | C3 | doub | 1.21Å | 1.22Å | |
| N1 | C2 | sing | 1.37Å | 1.33Å | |
| C21 | C22 | trip | 1.17Å | 1.19Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C2 | N2 | sing | 1.37Å | 1.42Å | |
| C2 | N3 | doub | 1.30Å | 1.34Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.1° | 120.2° |
| C9 | C8 | C7 | 120.8° | 119.8° |
| C9 | C8 | H3 | 119.6° | 120.1° |
| C8 | C9 | H4 | 120.0° | 119.9° |
| C9 | C10 | C5 | 120.4° | 120.2° |
| C10 | C9 | H4 | 120.0° | 119.9° |
| C9 | C10 | H5 | 119.8° | 119.9° |
| C8 | C7 | C14 | 121.2° | 120.1° |
| C8 | C7 | C6 | 118.7° | 119.8° |
| C7 | C8 | H3 | 119.6° | 120.1° |
| C10 | C5 | C6 | 119.4° | 120.1° |
| C10 | C5 | C1 | 120.7° | 119.9° |
| C5 | C10 | H5 | 119.8° | 119.9° |
| N5 | C19 | C14 | 124.0° | 120.9° |
| C19 | N5 | C17 | 117.8° | 122.0° |
| N5 | C19 | H17 | 118.0° | 119.5° |
| C19 | C14 | C7 | 122.0° | 120.4° |
| C19 | C14 | C15 | 117.4° | 119.1° |
| C14 | C19 | H17 | 118.0° | 119.6° |
| C14 | C7 | C6 | 120.1° | 120.2° |
| C7 | C14 | C15 | 120.6° | 120.5° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | H2 | 119.7° | 120.1° |
| N5 | C17 | C16 | 123.3° | 120.9° |
| N5 | C17 | H16 | 118.3° | 119.6° |
| C14 | C15 | C16 | 119.6° | 118.2° |
| C14 | C15 | H15 | 120.2° | 120.9° |
| C6 | C5 | C1 | 119.9° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C5 | C1 | C4 | 115.5° | 110.5° |
| C5 | C1 | N1 | 111.3° | 110.4° |
| C5 | C1 | C3 | 108.4° | 110.4° |
| C17 | C16 | C15 | 117.9° | 119.0° |
| C17 | C16 | C21 | 121.5° | 120.5° |
| C16 | C17 | H16 | 118.4° | 119.6° |
| C4 | C13 | C12 | 60.2° | 60.0° |
| C13 | C4 | C1 | 120.6° | 117.5° |
| C13 | C4 | C12 | 59.9° | 60.0° |
| C13 | C4 | H1 | 114.9° | 117.5° |
| C4 | C13 | H13 | 119.9° | 117.5° |
| C4 | C13 | H14 | 120.0° | 117.5° |
| C13 | C12 | C4 | 59.8° | 60.0° |
| C13 | C12 | H11 | 120.0° | 117.5° |
| C13 | C12 | H12 | 120.0° | 117.5° |
| C12 | C13 | H13 | 120.0° | 117.5° |
| C12 | C13 | H14 | 120.0° | 117.5° |
| C15 | C16 | C21 | 120.6° | 120.5° |
| C16 | C15 | H15 | 120.2° | 120.9° |
| C1 | C4 | C12 | 122.2° | 117.5° |
| C4 | C1 | N1 | 112.4° | 110.5° |
| C4 | C1 | C3 | 105.9° | 110.5° |
| C1 | C4 | H1 | 114.0° | 115.6° |
| C12 | C4 | H1 | 114.8° | 117.5° |
| C4 | C12 | H11 | 120.0° | 117.5° |
| C4 | C12 | H12 | 120.0° | 117.5° |
| C16 | C21 | C22 | 176.3° | 180.0° |
| N1 | C1 | C3 | 102.2° | 104.4° |
| C1 | N1 | C2 | 108.1° | 106.6° |
| C1 | N1 | H21 | 126.0° | 126.7° |
| C1 | C3 | O1 | 127.4° | 126.8° |
| C1 | C3 | N2 | 107.2° | 106.5° |
| O1 | C3 | N2 | 125.3° | 126.7° |
| N1 | C2 | N2 | 112.8° | 111.2° |
| N1 | C2 | N3 | 126.4° | 124.4° |
| C2 | N1 | H21 | 125.9° | 126.7° |
| C21 | C22 | C23 | 178.4° | 180.0° |
| C3 | N2 | C2 | 109.2° | 111.3° |
| C3 | N2 | C11 | 123.6° | 124.3° |
| C22 | C23 | H18 | 109.5° | 109.4° |
| C22 | C23 | H19 | 109.5° | 109.5° |
| C22 | C23 | H20 | 109.5° | 109.4° |
| N2 | C2 | N3 | 120.7° | 124.4° |
| C2 | N2 | C11 | 127.1° | 124.4° |
| C2 | N3 | H6 | 112.0° | 120.0° |
| N2 | C11 | H8 | 109.5° | 109.5° |
| N2 | C11 | H9 | 109.4° | 109.4° |
| N2 | C11 | H10 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 115.6° |
| H13 | C13 | H14 | 109.5° | 115.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H20 | 109.4° | 109.4° |
| H19 | C23 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H4 | 180.0° | 179.7° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | C14 | 174.9° | 180.0° |
| C9 | C8 | C7 | C6 | 1.4° | 0.0° |
| C8 | C9 | C10 | H5 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.2° |
| C9 | C10 | C5 | H5 | 180.0° | 179.5° |
| C9 | C10 | C5 | C6 | 0.6° | 0.5° |
| C9 | C10 | C5 | C1 | 178.1° | 179.8° |
| C10 | C9 | C8 | H3 | 179.2° | 179.8° |
| C8 | C7 | C14 | C19 | 35.5° | 179.7° |
| C8 | C7 | C14 | C6 | 176.2° | 180.0° |
| C8 | C7 | C14 | C15 | 146.2° | 0.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.0° |
| C8 | C7 | C6 | H2 | 179.1° | 180.0° |
| C7 | C8 | C9 | H4 | 179.2° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C10 | C5 | C6 | C1 | 177.5° | 179.7° |
| C10 | C5 | C1 | C4 | 1.1° | 62.1° |
| C10 | C5 | C1 | N1 | 131.0° | 175.3° |
| C10 | C5 | C1 | C3 | 117.5° | 60.4° |
| C10 | C5 | C6 | H2 | 179.9° | 179.8° |
| C5 | C10 | C9 | H4 | 179.8° | 179.7° |
| N5 | C19 | C14 | H17 | 180.0° | 179.4° |
| N5 | C19 | C14 | C7 | 178.1° | 179.7° |
| N5 | C19 | C14 | C15 | 0.3° | 0.6° |
| C19 | N5 | C17 | C16 | 0.4° | 0.3° |
| C19 | N5 | C17 | H16 | 179.6° | 179.8° |
| C19 | C14 | C7 | C15 | 178.4° | 179.7° |
| C19 | C14 | C7 | C6 | 140.7° | 0.3° |
| C14 | C19 | N5 | C17 | 0.1° | 0.6° |
| C19 | C14 | C15 | C16 | 0.4° | 0.3° |
| C19 | C14 | C15 | H15 | 179.6° | 179.7° |
| C14 | C7 | C6 | C5 | 175.4° | 180.0° |
| C7 | C14 | C15 | C16 | 178.0° | 180.0° |
| C14 | C7 | C6 | H2 | 4.6° | 0.0° |
| C14 | C7 | C8 | H3 | 5.1° | 0.0° |
| C7 | C14 | C15 | H15 | 2.0° | 0.0° |
| C7 | C14 | C19 | H17 | 1.9° | 0.3° |
| C6 | C7 | C14 | C15 | 37.6° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C1 | 177.6° | 179.9° |
| C6 | C7 | C8 | H3 | 178.7° | 180.0° |
| N5 | C17 | C16 | H16 | 180.0° | 179.9° |
| N5 | C17 | C16 | C15 | 0.3° | 0.0° |
| N5 | C17 | C16 | C21 | 179.5° | 180.0° |
| C17 | N5 | C19 | H17 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C21 | 179.9° | 180.0° |
| C15 | C14 | C19 | H17 | 179.7° | 180.0° |
| C6 | C5 | C1 | C4 | 178.6° | 117.6° |
| C6 | C5 | C1 | N1 | 51.6° | 5.0° |
| C6 | C5 | C1 | C3 | 60.0° | 119.9° |
| C6 | C5 | C10 | H5 | 179.4° | 180.0° |
| C5 | C1 | C4 | C13 | 90.5° | 108.6° |
| C5 | C1 | C4 | N1 | 129.3° | 122.5° |
| C5 | C1 | C4 | C3 | 120.0° | 122.5° |
| C5 | C1 | C4 | C12 | 162.1° | 177.2° |
| C5 | C1 | N1 | C3 | 115.5° | 118.7° |
| C5 | C1 | C3 | O1 | 58.2° | 61.3° |
| C5 | C1 | N1 | C2 | 121.7° | 118.7° |
| C5 | C1 | C3 | N2 | 120.5° | 118.7° |
| C5 | C1 | C4 | H1 | 52.5° | 37.2° |
| C1 | C5 | C6 | H2 | 2.4° | 0.1° |
| C1 | C5 | C10 | H5 | 1.9° | 0.3° |
| C5 | C1 | N1 | H21 | 58.3° | 61.4° |
| C17 | C16 | C15 | C21 | 179.7° | 180.0° |
| C17 | C16 | C21 | C22 | 6.8° | 69.4° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C4 | C13 | C12 | H13 | 109.5° | 107.5° |
| C4 | C13 | C12 | H14 | 109.6° | 107.5° |
| C13 | C4 | C1 | C12 | 71.6° | 68.6° |
| C13 | C4 | C1 | H1 | 143.0° | 145.7° |
| C13 | C4 | C12 | H1 | 105.6° | 107.5° |
| C13 | C4 | C1 | N1 | 38.8° | 14.0° |
| C13 | C4 | C1 | C3 | 149.6° | 128.9° |
| C4 | C13 | C12 | H11 | 109.4° | 107.5° |
| C4 | C13 | C12 | H12 | 109.4° | 107.5° |
| C4 | C13 | H13 | H14 | 144.6° | 145.7° |
| C13 | C12 | H11 | H12 | 144.8° | 145.7° |
| C12 | C13 | H13 | H14 | 144.6° | 145.7° |
| C15 | C16 | C21 | C22 | 173.4° | 110.7° |
| C15 | C16 | C17 | H16 | 179.7° | 179.9° |
| C1 | C4 | C12 | H1 | 145.1° | 145.0° |
| C4 | C1 | N1 | C3 | 113.1° | 118.7° |
| C4 | C1 | C3 | O1 | 66.3° | 61.2° |
| C4 | C1 | N1 | C2 | 106.9° | 118.7° |
| C4 | C1 | C3 | N2 | 115.0° | 118.7° |
| C1 | C4 | C12 | H11 | 141.3° | 0.0° |
| C1 | C4 | C12 | H12 | 0.2° | 145.0° |
| C1 | C4 | C13 | H13 | 138.5° | 145.0° |
| C1 | C4 | C13 | H14 | 2.4° | 0.0° |
| C4 | C1 | N1 | H21 | 73.1° | 61.2° |
| C12 | C4 | C1 | N1 | 32.8° | 54.6° |
| C12 | C4 | C1 | C3 | 78.0° | 60.3° |
| C4 | C12 | H11 | H12 | 144.8° | 145.7° |
| C16 | C21 | C22 | C23 | 5.8° | 35.5° |
| C21 | C16 | C15 | H15 | 0.1° | 0.0° |
| C21 | C16 | C17 | H16 | 0.6° | 0.1° |
| N1 | C1 | C3 | O1 | 175.8° | 180.0° |
| C1 | N1 | C2 | H21 | 180.0° | 179.9° |
| N1 | C1 | C3 | N2 | 2.9° | 0.0° |
| C1 | N1 | C2 | N2 | 7.6° | 0.0° |
| C1 | N1 | C2 | N3 | 176.5° | 179.9° |
| N1 | C1 | C4 | H1 | 178.2° | 159.7° |
| C1 | C3 | O1 | N2 | 178.5° | 180.0° |
| C3 | C1 | N1 | C2 | 6.3° | 0.0° |
| C1 | C3 | N2 | C2 | 1.2° | 0.0° |
| C1 | C3 | N2 | C11 | 179.7° | 180.0° |
| C3 | C1 | C4 | H1 | 67.4° | 85.3° |
| C3 | C1 | N1 | H21 | 173.7° | 180.0° |
| O1 | C3 | N2 | C2 | 180.0° | 180.0° |
| O1 | C3 | N2 | C11 | 1.5° | 0.0° |
| N1 | C2 | N2 | C3 | 5.8° | 0.0° |
| N1 | C2 | N2 | N3 | 176.1° | 180.0° |
| N1 | C2 | N2 | C11 | 175.8° | 180.0° |
| N1 | C2 | N3 | H6 | 175.5° | 179.9° |
| C21 | C22 | C23 | H18 | 180.0° | 104.9° |
| C21 | C22 | C23 | H19 | 60.0° | 15.2° |
| C21 | C22 | C23 | H20 | 60.0° | 135.2° |
| C3 | N2 | C2 | C11 | 178.5° | 180.0° |
| C3 | N2 | C2 | N3 | 178.2° | 180.0° |
| C3 | N2 | C11 | H8 | 180.0° | 180.0° |
| C3 | N2 | C11 | H9 | 60.0° | 60.0° |
| C3 | N2 | C11 | H10 | 60.0° | 60.0° |
| C22 | C23 | H18 | H19 | 120.0° | 120.0° |
| C22 | C23 | H18 | H20 | 120.0° | 119.9° |
| C22 | C23 | H19 | H20 | 120.0° | 120.0° |
| N2 | C2 | N3 | H6 | 0.0° | 0.1° |
| C2 | N2 | C11 | H8 | 1.7° | 0.0° |
| C2 | N2 | C11 | H9 | 121.8° | 120.0° |
| C2 | N2 | C11 | H10 | 118.2° | 120.0° |
| N2 | C2 | N1 | H21 | 172.4° | 180.0° |
| N3 | C2 | N2 | C11 | 0.3° | 0.0° |
| N3 | C2 | N1 | H21 | 3.5° | 0.0° |
| N2 | C11 | H8 | H9 | 120.0° | 120.0° |
| N2 | C11 | H8 | H10 | 120.0° | 120.0° |
| N2 | C11 | H9 | H10 | 120.0° | 120.0° |
| H1 | C4 | C12 | H11 | 3.8° | 145.1° |
| H1 | C4 | C12 | H12 | 144.9° | 0.0° |
| H1 | C4 | C13 | H13 | 4.1° | 0.1° |
| H1 | C4 | C13 | H14 | 145.1° | 145.1° |
| H3 | C8 | C9 | H4 | 0.8° | 0.0° |
| H4 | C9 | C10 | H5 | 0.2° | 0.2° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C12 | C13 | H13 | 0.1° | 145.0° |
| H11 | C12 | C13 | H14 | 141.0° | 0.0° |
| H12 | C12 | C13 | H13 | 141.1° | 0.0° |
| H12 | C12 | C13 | H14 | 0.1° | 145.0° |
| H18 | C23 | H19 | H20 | 119.9° | 120.0° |
