A1JG7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O2 | sing | 1.43Å | 1.42Å | |
| C21 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C19 | sing | 1.36Å | 1.36Å | |
| O3 | C12 | doub | 1.22Å | 1.24Å | |
| N6 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C12 | N1 | sing | 1.35Å | 1.39Å | |
| C12 | C13 | sing | 1.42Å | 1.45Å | |
| C14 | C13 | sing | 1.48Å | 1.49Å | |
| C14 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| F1 | C5 | sing | 1.35Å | 1.35Å | |
| C15 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N3 | sing | 1.39Å | 1.35Å | |
| N1 | C2 | sing | 1.36Å | 1.36Å | |
| C13 | C22 | doub | 1.39Å | 1.39Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C16 | sing | 1.41Å | 1.37Å | |
| F2 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C22 | C1 | sing | 1.40Å | 1.37Å | |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.38Å | |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| C17 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C18 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.45Å | |
| N4 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O2 | C19 | 117.9° | 117.0° |
| O2 | C20 | H7 | 109.5° | 109.5° |
| O2 | C20 | H8 | 109.5° | 109.4° |
| O2 | C20 | H9 | 109.5° | 109.5° |
| N6 | C21 | C19 | 122.5° | 119.3° |
| C21 | N6 | C14 | 117.5° | 120.9° |
| N6 | C21 | H10 | 118.8° | 120.4° |
| C21 | C19 | O2 | 124.5° | 120.8° |
| C21 | C19 | C15 | 117.1° | 118.4° |
| C19 | C21 | H10 | 118.7° | 120.3° |
| O2 | C19 | C15 | 118.3° | 120.8° |
| O3 | C12 | N1 | 117.5° | 120.1° |
| O3 | C12 | C13 | 125.7° | 120.0° |
| N6 | C14 | C13 | 118.1° | 119.1° |
| N6 | C14 | N2 | 123.9° | 121.7° |
| C19 | C15 | N2 | 119.9° | 119.0° |
| C19 | C15 | N3 | 119.6° | 120.5° |
| N1 | C3 | C4 | 110.7° | 109.5° |
| C3 | N1 | C12 | 118.7° | 119.5° |
| C3 | N1 | C2 | 119.4° | 119.5° |
| N1 | C3 | H14 | 109.1° | 109.4° |
| N1 | C3 | H15 | 109.1° | 109.5° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | C11 | 123.7° | 120.0° |
| C4 | C3 | H14 | 109.2° | 109.5° |
| C4 | C3 | H15 | 109.2° | 109.5° |
| N1 | C12 | C13 | 116.7° | 119.9° |
| C12 | N1 | C2 | 121.8° | 121.0° |
| C12 | C13 | C14 | 121.6° | 120.6° |
| C12 | C13 | C22 | 119.6° | 118.9° |
| C13 | C14 | N2 | 117.8° | 119.2° |
| C14 | C13 | C22 | 118.8° | 120.5° |
| C14 | N2 | C15 | 119.0° | 120.7° |
| F1 | C5 | C4 | 117.7° | 120.0° |
| F1 | C5 | C6 | 118.8° | 120.0° |
| N2 | C15 | N3 | 120.5° | 120.5° |
| C15 | N3 | C16 | 128.0° | 120.0° |
| C15 | N3 | H1 | 116.0° | 120.0° |
| N1 | C2 | C1 | 121.0° | 121.1° |
| N1 | C2 | H13 | 119.5° | 119.4° |
| C13 | C22 | C1 | 120.1° | 119.0° |
| C13 | C22 | H11 | 119.9° | 120.5° |
| C5 | C4 | C11 | 116.0° | 120.0° |
| C4 | C5 | C6 | 123.5° | 120.1° |
| C4 | C11 | F2 | 117.8° | 120.0° |
| C4 | C11 | C10 | 123.6° | 120.0° |
| C5 | C6 | C7 | 118.2° | 119.9° |
| C5 | C6 | H2 | 120.9° | 120.1° |
| N3 | C16 | C17 | 124.1° | 126.1° |
| N3 | C16 | C18 | 130.2° | 126.0° |
| C16 | N3 | H1 | 116.0° | 120.0° |
| F2 | C11 | C10 | 118.5° | 120.0° |
| C11 | C10 | C7 | 118.1° | 120.0° |
| C11 | C10 | H5 | 121.0° | 120.0° |
| C6 | C7 | C10 | 120.5° | 120.0° |
| C6 | C7 | O1 | 120.5° | 120.0° |
| C7 | C6 | H2 | 120.9° | 120.0° |
| C2 | C1 | C22 | 120.7° | 120.1° |
| C2 | C1 | CL1 | 119.5° | 119.9° |
| C1 | C2 | H13 | 119.5° | 119.5° |
| C9 | C8 | O1 | 108.8° | 109.5° |
| C9 | C8 | H3 | 109.6° | 109.5° |
| C9 | C8 | H4 | 109.6° | 109.4° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C8 | C9 | H17 | 109.5° | 109.5° |
| C8 | C9 | H18 | 109.5° | 109.5° |
| C22 | C1 | CL1 | 119.7° | 120.0° |
| C1 | C22 | H11 | 120.0° | 120.5° |
| C17 | C16 | C18 | 105.7° | 107.9° |
| C16 | C17 | N4 | 106.6° | 108.3° |
| C16 | C17 | H6 | 126.7° | 125.8° |
| C16 | C18 | N5 | 109.3° | 107.5° |
| C16 | C18 | H12 | 125.3° | 126.3° |
| C10 | C7 | O1 | 119.0° | 120.0° |
| C7 | C10 | H5 | 120.9° | 120.0° |
| C7 | O1 | C8 | 118.9° | 117.0° |
| C17 | N4 | N5 | 112.1° | 108.4° |
| N4 | C17 | H6 | 126.7° | 125.8° |
| C18 | N5 | N4 | 106.2° | 107.9° |
| N5 | C18 | H12 | 125.4° | 126.2° |
| C18 | N5 | H19 | 126.8° | 126.0° |
| O1 | C8 | H3 | 109.6° | 109.5° |
| O1 | C8 | H4 | 109.6° | 109.5° |
| N4 | N5 | H19 | 126.9° | 126.1° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H9 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H18 | 109.4° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O2 | C19 | C21 | 40.5° | 0.0° |
| C20 | O2 | C19 | C15 | 143.4° | 180.0° |
| O2 | C20 | H7 | H8 | 120.0° | 120.0° |
| O2 | C20 | H7 | H9 | 120.0° | 120.0° |
| O2 | C20 | H8 | H9 | 120.0° | 120.0° |
| N6 | C21 | C19 | H10 | 180.0° | 179.9° |
| N6 | C21 | C19 | O2 | 179.3° | 179.9° |
| N6 | C21 | C19 | C15 | 3.1° | 0.1° |
| C21 | N6 | C14 | C13 | 176.2° | 179.9° |
| C21 | N6 | C14 | N2 | 1.9° | 0.5° |
| C21 | C19 | O2 | C15 | 176.1° | 180.0° |
| C19 | C21 | N6 | C14 | 2.4° | 0.2° |
| C21 | C19 | C15 | N2 | 3.3° | 0.1° |
| C21 | C19 | C15 | N3 | 176.5° | 179.7° |
| O2 | C19 | C15 | N2 | 179.7° | 180.0° |
| O2 | C19 | C15 | N3 | 0.1° | 0.3° |
| C19 | O2 | C20 | H7 | 180.0° | 60.0° |
| C19 | O2 | C20 | H8 | 60.0° | 60.1° |
| C19 | O2 | C20 | H9 | 60.0° | 180.0° |
| O2 | C19 | C21 | H10 | 0.7° | 0.2° |
| O3 | C12 | N1 | C3 | 2.4° | 0.3° |
| O3 | C12 | N1 | C13 | 180.0° | 180.0° |
| O3 | C12 | C13 | C14 | 1.3° | 0.0° |
| O3 | C12 | N1 | C2 | 179.8° | 180.0° |
| O3 | C12 | C13 | C22 | 180.0° | 180.0° |
| N6 | C14 | C13 | C12 | 43.4° | 5.0° |
| N6 | C14 | C13 | N2 | 174.7° | 179.5° |
| N6 | C14 | N2 | C15 | 2.2° | 0.5° |
| N6 | C14 | C13 | C22 | 135.3° | 175.0° |
| C14 | N6 | C21 | H10 | 177.6° | 179.9° |
| C19 | C15 | N2 | C14 | 2.9° | 0.3° |
| C19 | C15 | N2 | N3 | 179.8° | 179.8° |
| C19 | C15 | N3 | C16 | 172.8° | 174.4° |
| C19 | C15 | N3 | H1 | 7.2° | 5.6° |
| C15 | C19 | C21 | H10 | 176.9° | 179.8° |
| N1 | C3 | C4 | H14 | 120.2° | 119.9° |
| N1 | C3 | C4 | H15 | 120.2° | 120.0° |
| C3 | N1 | C12 | C2 | 177.8° | 179.7° |
| C3 | N1 | C12 | C13 | 177.6° | 179.7° |
| N1 | C3 | C4 | C5 | 71.6° | 89.9° |
| N1 | C3 | C4 | C11 | 104.6° | 90.3° |
| C3 | N1 | C2 | C1 | 176.5° | 179.7° |
| C3 | N1 | C2 | H13 | 3.5° | 0.3° |
| N1 | C3 | H14 | H15 | 119.4° | 120.0° |
| C4 | C3 | N1 | C12 | 127.3° | 89.7° |
| C3 | C4 | C5 | F1 | 2.8° | 0.3° |
| C4 | C3 | N1 | C2 | 50.5° | 90.0° |
| C3 | C4 | C5 | C11 | 176.6° | 179.8° |
| C3 | C4 | C5 | C6 | 178.4° | 179.7° |
| C3 | C4 | C11 | F2 | 4.3° | 0.2° |
| C3 | C4 | C11 | C10 | 178.3° | 179.7° |
| C4 | C3 | H14 | H15 | 119.5° | 120.1° |
| N1 | C12 | C13 | C14 | 178.7° | 180.0° |
| N1 | C12 | C13 | C22 | 0.0° | 0.0° |
| C12 | N1 | C2 | C1 | 1.3° | 0.0° |
| C12 | N1 | C2 | H13 | 178.7° | 180.0° |
| C12 | N1 | C3 | H14 | 112.5° | 30.2° |
| C12 | N1 | C3 | H15 | 7.2° | 150.3° |
| C12 | C13 | C14 | C22 | 178.7° | 180.0° |
| C12 | C13 | C14 | N2 | 141.9° | 174.4° |
| C13 | C12 | N1 | C2 | 0.2° | 0.0° |
| C12 | C13 | C22 | C1 | 0.9° | 0.0° |
| C12 | C13 | C22 | H11 | 179.1° | 180.0° |
| C13 | C14 | N2 | C15 | 176.6° | 180.0° |
| C14 | C13 | C22 | C1 | 179.6° | 180.0° |
| C14 | C13 | C22 | H11 | 0.4° | 0.0° |
| C14 | N2 | C15 | N3 | 176.9° | 180.0° |
| N2 | C14 | C13 | C22 | 39.4° | 5.6° |
| F1 | C5 | C4 | C6 | 178.9° | 180.0° |
| F1 | C5 | C4 | C11 | 179.3° | 179.9° |
| F1 | C5 | C6 | C7 | 179.4° | 179.9° |
| F1 | C5 | C6 | H2 | 0.6° | 0.1° |
| N2 | C15 | N3 | C16 | 7.0° | 5.3° |
| N2 | C15 | N3 | H1 | 173.0° | 174.7° |
| C15 | N3 | C16 | H1 | 180.0° | 180.0° |
| C15 | N3 | C16 | C17 | 174.4° | 5.2° |
| C15 | N3 | C16 | C18 | 6.2° | 174.8° |
| N1 | C2 | C1 | H13 | 180.0° | 180.0° |
| N1 | C2 | C1 | C22 | 2.2° | 0.0° |
| N1 | C2 | C1 | CL1 | 178.6° | 180.0° |
| C2 | N1 | C3 | H14 | 69.7° | 150.0° |
| C2 | N1 | C3 | H15 | 170.7° | 30.0° |
| C13 | C22 | C1 | C2 | 2.0° | 0.0° |
| C13 | C22 | C1 | H11 | 180.0° | 180.0° |
| C13 | C22 | C1 | CL1 | 178.3° | 180.0° |
| C5 | C4 | C11 | F2 | 179.3° | 180.0° |
| C5 | C4 | C11 | C10 | 1.9° | 0.1° |
| C4 | C5 | C6 | C7 | 1.7° | 0.1° |
| C4 | C5 | C6 | H2 | 178.3° | 179.9° |
| C5 | C4 | C3 | H14 | 168.2° | 30.0° |
| C5 | C4 | C3 | H15 | 48.5° | 150.1° |
| C11 | C4 | C5 | C6 | 1.8° | 0.1° |
| C4 | C11 | F2 | C10 | 177.5° | 179.9° |
| C4 | C11 | C10 | C7 | 1.8° | 0.1° |
| C4 | C11 | C10 | H5 | 178.2° | 180.0° |
| C11 | C4 | C3 | H14 | 15.5° | 149.8° |
| C11 | C4 | C3 | H15 | 135.2° | 29.7° |
| C5 | C6 | C7 | H2 | 180.0° | 179.8° |
| C5 | C6 | C7 | C10 | 1.6° | 0.1° |
| C5 | C6 | C7 | O1 | 178.4° | 179.9° |
| N3 | C16 | C17 | C18 | 179.5° | 180.0° |
| N3 | C16 | C17 | N4 | 178.5° | 180.0° |
| N3 | C16 | C18 | N5 | 179.5° | 180.0° |
| N3 | C16 | C17 | H6 | 1.5° | 0.3° |
| N3 | C16 | C18 | H12 | 0.5° | 0.1° |
| F2 | C11 | C10 | C7 | 179.2° | 180.0° |
| F2 | C11 | C10 | H5 | 0.8° | 0.1° |
| C11 | C10 | C7 | C6 | 1.6° | 0.1° |
| C11 | C10 | C7 | H5 | 180.0° | 179.9° |
| C11 | C10 | C7 | O1 | 178.4° | 179.9° |
| C6 | C7 | C10 | O1 | 180.0° | 180.0° |
| C6 | C7 | O1 | C8 | 7.2° | 180.0° |
| C6 | C7 | C10 | H5 | 178.4° | 180.0° |
| C2 | C1 | C22 | CL1 | 176.3° | 180.0° |
| C2 | C1 | C22 | H11 | 178.0° | 180.0° |
| C9 | C8 | O1 | C7 | 90.6° | 180.0° |
| C9 | C8 | O1 | H3 | 119.9° | 120.0° |
| C9 | C8 | O1 | H4 | 119.9° | 120.0° |
| C9 | C8 | H3 | H4 | 120.3° | 120.0° |
| C8 | C9 | H16 | H17 | 120.0° | 120.0° |
| C8 | C9 | H16 | H18 | 120.0° | 120.0° |
| C8 | C9 | H17 | H18 | 120.0° | 120.0° |
| C22 | C1 | C2 | H13 | 177.8° | 180.0° |
| C16 | C17 | N4 | H6 | 180.0° | 179.7° |
| C17 | C16 | C18 | N5 | 1.0° | 0.1° |
| C16 | C17 | N4 | N5 | 2.3° | 0.0° |
| C17 | C16 | N3 | H1 | 5.6° | 174.8° |
| C17 | C16 | C18 | H12 | 179.0° | 180.0° |
| C18 | C16 | C17 | N4 | 2.0° | 0.0° |
| C16 | C18 | N5 | H12 | 180.0° | 179.9° |
| C16 | C18 | N5 | N4 | 0.3° | 0.1° |
| C18 | C16 | N3 | H1 | 173.8° | 5.2° |
| C18 | C16 | C17 | H6 | 178.0° | 179.7° |
| C16 | C18 | N5 | H19 | 179.7° | 179.9° |
| C10 | C7 | O1 | C8 | 172.8° | 0.0° |
| C10 | C7 | C6 | H2 | 178.4° | 179.9° |
| O1 | C7 | C6 | H2 | 1.6° | 0.1° |
| C7 | O1 | C8 | H3 | 149.5° | 60.0° |
| C7 | O1 | C8 | H4 | 29.3° | 60.0° |
| O1 | C7 | C10 | H5 | 1.6° | 0.0° |
| CL1 | C1 | C22 | H11 | 1.7° | 0.0° |
| CL1 | C1 | C2 | H13 | 1.4° | 0.0° |
| C17 | N4 | N5 | C18 | 1.7° | 0.1° |
| C17 | N4 | N5 | H19 | 178.3° | 179.9° |
| C18 | N5 | N4 | H19 | 180.0° | 179.9° |
| O1 | C8 | H3 | H4 | 120.3° | 120.0° |
| O1 | C8 | C9 | H16 | 180.0° | 60.1° |
| O1 | C8 | C9 | H17 | 60.0° | 60.0° |
| O1 | C8 | C9 | H18 | 60.0° | 180.0° |
| N5 | N4 | C17 | H6 | 177.6° | 179.7° |
| N4 | N5 | C18 | H12 | 179.7° | 180.0° |
| H3 | C8 | C9 | H16 | 60.1° | 60.0° |
| H3 | C8 | C9 | H17 | 59.9° | 180.0° |
| H3 | C8 | C9 | H18 | 179.9° | 60.0° |
| H4 | C8 | C9 | H16 | 60.1° | 179.9° |
| H4 | C8 | C9 | H17 | 179.9° | 60.0° |
| H4 | C8 | C9 | H18 | 59.9° | 60.0° |
| H7 | C20 | H8 | H9 | 119.9° | 120.0° |
| H12 | C18 | N5 | H19 | 0.3° | 0.1° |
| H16 | C9 | H17 | H18 | 120.0° | 120.0° |
