44X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C7 | sing | 1.51Å | 1.54Å | |
| N4 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.25Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| O1 | C18 | sing | 1.34Å | 1.37Å | Aromatic |
| O1 | N5 | sing | 1.21Å | 1.40Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.35Å | |
| C17 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.38Å | |
| C15 | C16 | sing | 1.42Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| C18 | C20 | doub | 1.37Å | 1.35Å | Aromatic |
| N5 | C19 | doub | 1.30Å | 1.33Å | Aromatic |
| O2 | C22 | sing | 1.43Å | 1.45Å | |
| C20 | C19 | sing | 1.41Å | 1.34Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | O3 | sing | 1.43Å | 1.45Å | |
| O3 | C24 | sing | 1.43Å | 1.45Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | C11 | 110.8° | 109.5° |
| C12 | C10 | C7 | 109.0° | 109.5° |
| C12 | C10 | H7 | 110.0° | 109.5° |
| C10 | C12 | H8 | 109.5° | 109.5° |
| C10 | C12 | H9 | 109.5° | 109.4° |
| C10 | C12 | H10 | 109.4° | 109.5° |
| C11 | C10 | C7 | 106.9° | 109.5° |
| C10 | C11 | N4 | 128.0° | 126.2° |
| C10 | C11 | N2 | 123.6° | 126.3° |
| C11 | C10 | H7 | 110.2° | 109.4° |
| C10 | C7 | C8 | 119.3° | 119.5° |
| C10 | C7 | C6 | 121.7° | 119.6° |
| C7 | C10 | H7 | 109.9° | 109.5° |
| C11 | N4 | N3 | 109.8° | 110.3° |
| N4 | C11 | N2 | 108.4° | 107.5° |
| N4 | N3 | C13 | 110.9° | 109.5° |
| C11 | N2 | C13 | 103.6° | 105.9° |
| C11 | N2 | C14 | 134.3° | 133.5° |
| C8 | C7 | C6 | 118.9° | 120.8° |
| C7 | C8 | C9 | 121.5° | 121.1° |
| C7 | C8 | H13 | 119.2° | 119.5° |
| C7 | C6 | C4 | 119.6° | 119.7° |
| C7 | C6 | H11 | 120.2° | 120.2° |
| C8 | C9 | C5 | 119.7° | 119.8° |
| C9 | C8 | H13 | 119.2° | 119.5° |
| C8 | C9 | H14 | 120.2° | 120.1° |
| C6 | C4 | C5 | 121.0° | 119.6° |
| C6 | C4 | C3 | 120.5° | 121.3° |
| C4 | C6 | H11 | 120.2° | 120.2° |
| N3 | C13 | N2 | 107.4° | 106.8° |
| N3 | C13 | C17 | 133.4° | 133.2° |
| C13 | N2 | C14 | 122.0° | 120.6° |
| N2 | C13 | C17 | 119.2° | 119.9° |
| N2 | C14 | C15 | 118.1° | 120.4° |
| N2 | C14 | H6 | 120.9° | 119.8° |
| C13 | C17 | F1 | 119.1° | 120.3° |
| C13 | C17 | C16 | 119.6° | 119.4° |
| C9 | C5 | C4 | 119.2° | 119.1° |
| C9 | C5 | N1 | 120.4° | 121.0° |
| C5 | C9 | H14 | 120.2° | 120.2° |
| C14 | C15 | C18 | 117.5° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | H6 | 120.9° | 119.8° |
| C5 | C4 | C3 | 118.5° | 119.1° |
| C4 | C5 | N1 | 120.4° | 119.9° |
| C4 | C3 | C2 | 119.8° | 118.1° |
| C4 | C3 | H12 | 120.1° | 121.0° |
| C5 | N1 | C1 | 121.8° | 121.4° |
| C3 | C2 | C1 | 119.0° | 119.8° |
| C3 | C2 | O2 | 117.8° | 120.1° |
| C2 | C3 | H12 | 120.1° | 120.9° |
| C18 | O1 | N5 | 105.5° | 111.4° |
| O1 | C18 | C15 | 117.6° | 126.9° |
| O1 | C18 | C20 | 110.2° | 106.2° |
| O1 | N5 | C19 | 106.8° | 111.9° |
| F1 | C17 | C16 | 121.2° | 120.3° |
| C17 | C16 | C15 | 120.6° | 119.6° |
| C17 | C16 | H5 | 119.7° | 120.2° |
| C18 | C15 | C16 | 122.1° | 120.0° |
| C15 | C18 | C20 | 132.0° | 126.9° |
| C15 | C16 | H5 | 119.7° | 120.2° |
| N1 | C1 | C2 | 120.5° | 121.6° |
| N1 | C1 | H15 | 119.7° | 119.2° |
| C1 | C2 | O2 | 123.2° | 120.1° |
| C2 | C1 | H15 | 119.7° | 119.2° |
| C2 | O2 | C22 | 119.7° | 117.0° |
| C18 | C20 | C19 | 106.0° | 103.9° |
| C18 | C20 | H4 | 127.0° | 128.1° |
| N5 | C19 | C20 | 111.5° | 106.6° |
| N5 | C19 | C21 | 121.8° | 126.7° |
| O2 | C22 | C23 | 109.0° | 109.5° |
| O2 | C22 | H16 | 109.6° | 109.5° |
| O2 | C22 | H17 | 109.6° | 109.4° |
| C20 | C19 | C21 | 126.8° | 126.7° |
| C19 | C20 | H4 | 127.0° | 128.0° |
| C19 | C21 | H1 | 109.5° | 109.5° |
| C19 | C21 | H2 | 109.5° | 109.5° |
| C19 | C21 | H3 | 109.4° | 109.4° |
| C22 | C23 | O3 | 110.5° | 109.4° |
| C23 | C22 | H16 | 109.6° | 109.5° |
| C23 | C22 | H17 | 109.6° | 109.5° |
| C22 | C23 | H18 | 109.2° | 109.4° |
| C22 | C23 | H19 | 109.2° | 109.4° |
| C23 | O3 | C24 | 109.8° | 114.0° |
| O3 | C23 | H18 | 109.2° | 109.6° |
| O3 | C23 | H19 | 109.2° | 109.5° |
| O3 | C24 | H20 | 109.5° | 109.5° |
| O3 | C24 | H21 | 109.5° | 109.4° |
| O3 | C24 | H22 | 109.5° | 109.4° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H22 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | C11 | C7 | 118.6° | 120.0° |
| C12 | C10 | C11 | H7 | 121.9° | 120.0° |
| C12 | C10 | C7 | H7 | 120.6° | 120.1° |
| C12 | C10 | C11 | N4 | 20.8° | 60.0° |
| C12 | C10 | C11 | N2 | 161.7° | 120.6° |
| C12 | C10 | C7 | C8 | 53.9° | 60.0° |
| C12 | C10 | C7 | C6 | 126.0° | 119.7° |
| C10 | C12 | H8 | H9 | 120.0° | 120.0° |
| C10 | C12 | H8 | H10 | 120.0° | 120.0° |
| C10 | C12 | H9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C7 | H7 | 119.6° | 119.9° |
| C10 | C11 | N4 | N2 | 177.8° | 179.5° |
| C10 | C11 | N4 | N3 | 178.8° | 180.0° |
| C11 | C10 | C7 | C8 | 65.9° | 60.1° |
| C11 | C10 | C7 | C6 | 114.2° | 120.3° |
| C10 | C11 | N2 | C13 | 178.8° | 180.0° |
| C10 | C11 | N2 | C14 | 4.0° | 0.4° |
| C11 | C10 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C12 | H9 | 60.0° | 60.0° |
| C11 | C10 | C12 | H10 | 60.0° | 60.0° |
| C7 | C10 | C11 | N4 | 97.8° | 60.1° |
| C7 | C10 | C11 | N2 | 79.7° | 119.4° |
| C10 | C7 | C8 | C6 | 179.8° | 179.7° |
| C10 | C7 | C8 | C9 | 179.7° | 180.0° |
| C10 | C7 | C6 | C4 | 179.5° | 180.0° |
| C7 | C10 | C12 | H8 | 62.6° | 60.0° |
| C7 | C10 | C12 | H9 | 177.4° | 180.0° |
| C7 | C10 | C12 | H10 | 57.4° | 60.0° |
| C10 | C7 | C6 | H11 | 0.5° | 0.1° |
| C10 | C7 | C8 | H13 | 0.3° | 0.0° |
| C11 | N4 | N3 | C13 | 0.6° | 0.3° |
| N4 | C11 | N2 | C13 | 0.9° | 0.5° |
| N4 | C11 | N2 | C14 | 178.1° | 179.9° |
| N4 | C11 | C10 | H7 | 142.8° | 180.0° |
| N3 | N4 | C11 | N2 | 1.0° | 0.5° |
| N4 | N3 | C13 | N2 | 0.0° | 0.0° |
| N4 | N3 | C13 | C17 | 179.6° | 179.6° |
| C11 | N2 | C13 | N3 | 0.6° | 0.3° |
| C11 | N2 | C13 | C14 | 177.6° | 179.6° |
| C11 | N2 | C13 | C17 | 179.7° | 180.0° |
| C11 | N2 | C14 | C15 | 179.5° | 179.6° |
| C11 | N2 | C14 | H6 | 0.5° | 0.5° |
| N2 | C11 | C10 | H7 | 39.8° | 0.6° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C8 | C7 | C6 | C4 | 0.4° | 0.3° |
| C7 | C8 | C9 | C5 | 0.4° | 0.0° |
| C8 | C7 | C10 | H7 | 174.5° | 180.0° |
| C8 | C7 | C6 | H11 | 179.6° | 179.8° |
| C7 | C8 | C9 | H14 | 179.6° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C4 | H11 | 180.0° | 179.9° |
| C7 | C6 | C4 | C5 | 0.1° | 0.0° |
| C7 | C6 | C4 | C3 | 179.8° | 179.9° |
| C6 | C7 | C10 | H7 | 5.3° | 0.4° |
| C6 | C7 | C8 | H13 | 179.9° | 179.7° |
| C8 | C9 | C5 | H14 | 180.0° | 179.9° |
| C8 | C9 | C5 | C4 | 0.6° | 0.3° |
| C8 | C9 | C5 | N1 | 179.9° | 180.0° |
| C6 | C4 | C5 | C9 | 0.4° | 0.3° |
| C6 | C4 | C5 | C3 | 179.6° | 180.0° |
| C6 | C4 | C5 | N1 | 179.7° | 180.0° |
| C6 | C4 | C3 | C2 | 179.6° | 180.0° |
| C6 | C4 | C3 | H12 | 0.4° | 0.1° |
| N3 | C13 | N2 | C17 | 179.7° | 179.7° |
| N3 | C13 | N2 | C14 | 178.2° | 180.0° |
| N3 | C13 | C17 | F1 | 0.3° | 0.1° |
| N3 | C13 | C17 | C16 | 179.5° | 179.9° |
| C13 | N2 | C14 | C15 | 2.7° | 0.1° |
| N2 | C13 | C17 | F1 | 179.3° | 179.7° |
| N2 | C13 | C17 | C16 | 0.9° | 0.3° |
| C13 | N2 | C14 | H6 | 177.3° | 180.0° |
| C14 | N2 | C13 | C17 | 2.1° | 0.3° |
| N2 | C14 | C15 | H6 | 180.0° | 179.9° |
| N2 | C14 | C15 | C18 | 178.6° | 180.0° |
| N2 | C14 | C15 | C16 | 2.1° | 0.2° |
| C13 | C17 | F1 | C16 | 179.9° | 179.9° |
| C13 | C17 | C16 | C15 | 0.4° | 0.0° |
| C13 | C17 | C16 | H5 | 179.6° | 180.0° |
| C9 | C5 | C4 | N1 | 179.3° | 179.8° |
| C9 | C5 | C4 | C3 | 179.3° | 179.8° |
| C9 | C5 | N1 | C1 | 179.4° | 179.8° |
| C5 | C9 | C8 | H13 | 179.6° | 180.0° |
| C14 | C15 | C18 | O1 | 1.1° | 65.3° |
| C14 | C15 | C16 | C17 | 1.0° | 0.2° |
| C14 | C15 | C18 | C16 | 176.3° | 179.8° |
| C14 | C15 | C18 | C20 | 172.1° | 114.7° |
| C14 | C15 | C16 | H5 | 179.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | N1 | C1 | 0.2° | 0.0° |
| C5 | C4 | C6 | H11 | 179.9° | 180.0° |
| C5 | C4 | C3 | H12 | 179.9° | 180.0° |
| C4 | C5 | C9 | H14 | 179.3° | 179.6° |
| C3 | C4 | C5 | N1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | O2 | 179.3° | 180.0° |
| C3 | C4 | C6 | H11 | 0.2° | 0.0° |
| C5 | N1 | C1 | C2 | 0.4° | 0.1° |
| N1 | C5 | C9 | H14 | 0.1° | 0.1° |
| C5 | N1 | C1 | H15 | 179.6° | 180.0° |
| C3 | C2 | C1 | N1 | 0.5° | 0.1° |
| C3 | C2 | C1 | O2 | 178.9° | 180.0° |
| C3 | C2 | O2 | C22 | 153.2° | 180.0° |
| C3 | C2 | C1 | H15 | 179.5° | 180.0° |
| O1 | C18 | C15 | C20 | 173.2° | 179.9° |
| O1 | C18 | C15 | C16 | 177.4° | 115.0° |
| C18 | O1 | N5 | C19 | 0.7° | 0.1° |
| O1 | C18 | C20 | C19 | 2.4° | 0.2° |
| O1 | C18 | C20 | H4 | 177.6° | 179.8° |
| N5 | O1 | C18 | C15 | 176.5° | 180.0° |
| N5 | O1 | C18 | C20 | 1.9° | 0.1° |
| O1 | N5 | C19 | C20 | 0.7° | 0.2° |
| O1 | N5 | C19 | C21 | 179.2° | 180.0° |
| F1 | C17 | C16 | C15 | 179.8° | 180.0° |
| F1 | C17 | C16 | H5 | 0.2° | 0.1° |
| C17 | C16 | C15 | C18 | 177.3° | 180.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C15 | C18 | C20 | C19 | 175.9° | 179.8° |
| C15 | C18 | C20 | H4 | 4.1° | 0.1° |
| C18 | C15 | C16 | H5 | 2.8° | 0.0° |
| C18 | C15 | C14 | H6 | 1.4° | 0.1° |
| C16 | C15 | C18 | C20 | 4.2° | 65.1° |
| C16 | C15 | C14 | H6 | 177.8° | 179.7° |
| N1 | C1 | C2 | H15 | 180.0° | 180.0° |
| N1 | C1 | C2 | O2 | 179.4° | 180.0° |
| C1 | C2 | O2 | C22 | 27.8° | 0.0° |
| C1 | C2 | C3 | H12 | 179.7° | 180.0° |
| C2 | O2 | C22 | C23 | 132.2° | 180.0° |
| O2 | C2 | C3 | H12 | 0.7° | 0.0° |
| O2 | C2 | C1 | H15 | 0.6° | 0.0° |
| C2 | O2 | C22 | H16 | 107.9° | 60.0° |
| C2 | O2 | C22 | H17 | 12.3° | 60.0° |
| C18 | C20 | C19 | N5 | 1.9° | 0.2° |
| C18 | C20 | C19 | H4 | 180.0° | 180.0° |
| C18 | C20 | C19 | C21 | 178.0° | 180.0° |
| N5 | C19 | C20 | C21 | 179.9° | 179.8° |
| N5 | C19 | C21 | H1 | 0.0° | 90.3° |
| N5 | C19 | C21 | H2 | 120.0° | 29.8° |
| N5 | C19 | C21 | H3 | 120.0° | 149.7° |
| N5 | C19 | C20 | H4 | 178.1° | 179.8° |
| O2 | C22 | C23 | H16 | 119.9° | 120.0° |
| O2 | C22 | C23 | H17 | 119.9° | 120.0° |
| O2 | C22 | C23 | O3 | 83.9° | 65.0° |
| O2 | C22 | H16 | H17 | 120.3° | 120.0° |
| O2 | C22 | C23 | H18 | 36.3° | 175.0° |
| O2 | C22 | C23 | H19 | 156.0° | 55.0° |
| C20 | C19 | C21 | H1 | 179.8° | 90.0° |
| C20 | C19 | C21 | H2 | 59.8° | 150.0° |
| C20 | C19 | C21 | H3 | 60.1° | 30.0° |
| C19 | C21 | H1 | H2 | 120.0° | 120.0° |
| C19 | C21 | H1 | H3 | 120.0° | 120.0° |
| C19 | C21 | H2 | H3 | 119.9° | 119.9° |
| C21 | C19 | C20 | H4 | 2.0° | 0.0° |
| C22 | C23 | O3 | H18 | 120.2° | 120.0° |
| C22 | C23 | O3 | H19 | 120.2° | 120.0° |
| C22 | C23 | O3 | C24 | 148.4° | 180.0° |
| C23 | C22 | H16 | H17 | 120.2° | 120.0° |
| C22 | C23 | H18 | H19 | 119.5° | 119.9° |
| O3 | C23 | C22 | H16 | 156.2° | 55.0° |
| O3 | C23 | C22 | H17 | 36.0° | 175.0° |
| O3 | C23 | H18 | H19 | 119.5° | 120.1° |
| C23 | O3 | C24 | H20 | 180.0° | 60.0° |
| C23 | O3 | C24 | H21 | 60.0° | 60.0° |
| C23 | O3 | C24 | H22 | 60.0° | 180.0° |
| C24 | O3 | C23 | H18 | 91.4° | 60.0° |
| C24 | O3 | C23 | H19 | 28.2° | 60.1° |
| O3 | C24 | H20 | H21 | 120.0° | 120.0° |
| O3 | C24 | H20 | H22 | 120.0° | 120.0° |
| O3 | C24 | H21 | H22 | 120.0° | 119.9° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H7 | C10 | C12 | H8 | 58.0° | 60.0° |
| H7 | C10 | C12 | H9 | 62.0° | 60.0° |
| H7 | C10 | C12 | H10 | 178.0° | 179.9° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H13 | C8 | C9 | H14 | 0.4° | 0.1° |
| H16 | C22 | C23 | H18 | 83.6° | 65.1° |
| H16 | C22 | C23 | H19 | 36.1° | 175.0° |
| H17 | C22 | C23 | H18 | 156.2° | 55.0° |
| H17 | C22 | C23 | H19 | 84.1° | 64.9° |
| H20 | C24 | H21 | H22 | 120.0° | 120.1° |
