4EF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N3 | sing | 1.46Å | 1.47Å | |
| N5 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | S | sing | 1.66Å | 1.71Å | |
| C13 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.38Å | Aromatic |
| N4 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | N6 | sing | 1.47Å | 1.46Å | |
| C1 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.38Å | 1.40Å | |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | CL | sing | 1.74Å | 1.70Å | |
| N2 | C8 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.45Å | |
| S | C6 | sing | 1.76Å | 1.78Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | N6 | sing | 1.40Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| N6 | C15 | sing | 1.47Å | 1.45Å | |
| O3 | C17 | sing | 1.43Å | 1.43Å | |
| C5 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N3 | S | 116.1° | 120.0° |
| C11 | N3 | H16 | 107.8° | 120.0° |
| N3 | C11 | H17 | 109.5° | 109.5° |
| N3 | C11 | H18 | 109.5° | 109.5° |
| N3 | C11 | H19 | 109.5° | 109.5° |
| C13 | N5 | C2 | 110.2° | 120.8° |
| N5 | C13 | N4 | 130.0° | 122.7° |
| N5 | C13 | H6 | 115.0° | 118.7° |
| N5 | C2 | N1 | 124.8° | 134.3° |
| N5 | C2 | C1 | 125.9° | 118.5° |
| N3 | S | O2 | 113.0° | 106.4° |
| N3 | S | C6 | 103.1° | 107.2° |
| N3 | S | O1 | 105.7° | 106.4° |
| S | N3 | H16 | 107.8° | 120.0° |
| C13 | N4 | C12 | 118.1° | 121.0° |
| N4 | C13 | H6 | 115.0° | 118.6° |
| C2 | N1 | C3 | 109.5° | 110.0° |
| N1 | C2 | C1 | 109.3° | 107.2° |
| C2 | N1 | H2 | 125.2° | 124.9° |
| N1 | C3 | C4 | 107.1° | 109.8° |
| N1 | C3 | H1 | 126.4° | 125.1° |
| C3 | N1 | H2 | 125.2° | 125.0° |
| C2 | C1 | C12 | 118.5° | 118.7° |
| C2 | C1 | C4 | 105.1° | 106.2° |
| N4 | C12 | C1 | 117.3° | 118.3° |
| N4 | C12 | N2 | 121.3° | 120.8° |
| C3 | C4 | C1 | 108.9° | 106.8° |
| C3 | C4 | CL | 126.0° | 126.6° |
| C4 | C3 | H1 | 126.5° | 125.1° |
| C16 | C14 | N6 | 107.0° | 109.2° |
| C14 | C16 | O3 | 108.9° | 109.3° |
| C16 | C14 | H7 | 110.1° | 109.5° |
| C16 | C14 | H8 | 110.1° | 109.5° |
| C14 | C16 | H12 | 109.6° | 109.5° |
| C14 | C16 | H13 | 109.6° | 109.5° |
| C14 | N6 | C9 | 113.0° | 111.0° |
| C14 | N6 | C15 | 115.7° | 110.8° |
| N6 | C14 | H7 | 110.1° | 109.5° |
| N6 | C14 | H8 | 110.1° | 109.5° |
| C12 | C1 | C4 | 136.3° | 135.1° |
| C1 | C12 | N2 | 121.4° | 120.8° |
| C1 | C4 | CL | 125.2° | 126.6° |
| C12 | N2 | C8 | 127.8° | 120.0° |
| C12 | N2 | H11 | 116.1° | 120.0° |
| C16 | O3 | C17 | 109.7° | 113.8° |
| O3 | C16 | H12 | 109.6° | 109.6° |
| O3 | C16 | H13 | 109.6° | 109.5° |
| N2 | C8 | C7 | 124.8° | 120.1° |
| N2 | C8 | C9 | 116.3° | 120.1° |
| C8 | N2 | H11 | 116.1° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C7 | C8 | C9 | 118.8° | 119.8° |
| C8 | C7 | H5 | 120.3° | 120.0° |
| C7 | C6 | S | 121.1° | 119.9° |
| C7 | C6 | C5 | 122.0° | 120.2° |
| C6 | C7 | H5 | 120.2° | 120.0° |
| C8 | C9 | N6 | 117.9° | 120.1° |
| C8 | C9 | C10 | 120.8° | 119.8° |
| O2 | S | C6 | 106.1° | 106.4° |
| O2 | S | O1 | 120.1° | 123.1° |
| C6 | S | O1 | 107.5° | 106.4° |
| S | C6 | C5 | 116.9° | 119.9° |
| C6 | C5 | C10 | 118.1° | 120.2° |
| C6 | C5 | H3 | 121.0° | 119.9° |
| N6 | C9 | C10 | 121.3° | 120.1° |
| C9 | N6 | C15 | 111.0° | 111.0° |
| C9 | C10 | C5 | 120.8° | 120.0° |
| C9 | C10 | H4 | 119.6° | 120.0° |
| N6 | C15 | C17 | 107.4° | 109.3° |
| N6 | C15 | H9 | 110.0° | 109.5° |
| N6 | C15 | H10 | 110.0° | 109.6° |
| O3 | C17 | C15 | 109.6° | 109.3° |
| O3 | C17 | H14 | 109.5° | 109.5° |
| O3 | C17 | H15 | 109.4° | 109.5° |
| C10 | C5 | H3 | 121.0° | 119.9° |
| C5 | C10 | H4 | 119.6° | 120.1° |
| C17 | C15 | H9 | 110.0° | 109.5° |
| C17 | C15 | H10 | 110.0° | 109.5° |
| C15 | C17 | H14 | 109.4° | 109.5° |
| C15 | C17 | H15 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.6° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N3 | S | H16 | 121.0° | 180.0° |
| C11 | N3 | S | O2 | 23.0° | 48.6° |
| C11 | N3 | S | C6 | 91.1° | 65.0° |
| C11 | N3 | S | O1 | 156.2° | 178.6° |
| N3 | C11 | H17 | H18 | 120.0° | 120.0° |
| N3 | C11 | H17 | H19 | 120.0° | 120.0° |
| N3 | C11 | H18 | H19 | 120.0° | 120.0° |
| N5 | C13 | N4 | H6 | 180.0° | 179.5° |
| C13 | N5 | C2 | N1 | 179.7° | 179.5° |
| C13 | N5 | C2 | C1 | 0.5° | 0.5° |
| N5 | C13 | N4 | C12 | 0.1° | 0.5° |
| C2 | N5 | C13 | N4 | 0.5° | 0.8° |
| N5 | C2 | N1 | C1 | 179.9° | 180.0° |
| N5 | C2 | N1 | C3 | 179.7° | 179.9° |
| N5 | C2 | C1 | C12 | 0.1° | 0.0° |
| N5 | C2 | C1 | C4 | 179.8° | 179.8° |
| C2 | N5 | C13 | H6 | 179.5° | 179.7° |
| N5 | C2 | N1 | H2 | 0.3° | 0.1° |
| N3 | S | C6 | C7 | 40.6° | 90.0° |
| N3 | S | O2 | C6 | 112.2° | 114.1° |
| N3 | S | O2 | O1 | 125.8° | 122.9° |
| N3 | S | C6 | O1 | 111.3° | 113.6° |
| N3 | S | C6 | C5 | 140.1° | 90.0° |
| S | N3 | C11 | H17 | 180.0° | 60.0° |
| S | N3 | C11 | H18 | 60.0° | 60.0° |
| S | N3 | C11 | H19 | 60.0° | 180.0° |
| C13 | N4 | C12 | C1 | 0.4° | 0.1° |
| C13 | N4 | C12 | N2 | 179.1° | 179.9° |
| C2 | N1 | C3 | H2 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 0.1° | 0.1° |
| N1 | C2 | C1 | C12 | 180.0° | 179.9° |
| N1 | C2 | C1 | C4 | 0.1° | 0.2° |
| C2 | N1 | C3 | H1 | 179.9° | 179.9° |
| C3 | N1 | C2 | C1 | 0.2° | 0.1° |
| N1 | C3 | C4 | H1 | 180.0° | 179.8° |
| N1 | C3 | C4 | C1 | 0.0° | 0.2° |
| N1 | C3 | C4 | CL | 179.9° | 179.7° |
| C2 | C1 | C12 | N4 | 0.4° | 0.3° |
| C2 | C1 | C4 | C3 | 0.1° | 0.3° |
| C2 | C1 | C12 | C4 | 179.8° | 179.6° |
| C2 | C1 | C12 | N2 | 179.1° | 179.7° |
| C2 | C1 | C4 | CL | 179.8° | 179.7° |
| C1 | C2 | N1 | H2 | 179.8° | 180.0° |
| N4 | C12 | C1 | N2 | 179.5° | 180.0° |
| N4 | C12 | C1 | C4 | 179.9° | 180.0° |
| N4 | C12 | N2 | C8 | 7.3° | 6.3° |
| C12 | N4 | C13 | H6 | 179.9° | 180.0° |
| N4 | C12 | N2 | H11 | 172.7° | 173.7° |
| C3 | C4 | C1 | C12 | 179.8° | 179.9° |
| C3 | C4 | C1 | CL | 179.8° | 180.0° |
| C4 | C3 | N1 | H2 | 179.9° | 179.9° |
| C16 | C14 | N6 | H7 | 119.6° | 119.9° |
| C16 | C14 | N6 | H8 | 119.6° | 119.9° |
| C14 | C16 | O3 | H12 | 119.9° | 119.9° |
| C14 | C16 | O3 | H13 | 119.9° | 119.9° |
| C16 | C14 | N6 | C9 | 175.0° | 177.6° |
| C16 | C14 | N6 | C15 | 55.5° | 58.6° |
| C14 | C16 | O3 | C17 | 65.6° | 58.7° |
| C16 | C14 | H7 | H8 | 121.1° | 120.2° |
| C14 | C16 | H12 | H13 | 120.3° | 120.0° |
| N6 | C14 | C16 | O3 | 58.4° | 56.8° |
| C14 | N6 | C9 | C8 | 93.7° | 120.0° |
| C14 | N6 | C9 | C15 | 131.9° | 123.7° |
| C14 | N6 | C9 | C10 | 87.0° | 60.0° |
| C14 | N6 | C15 | C17 | 54.5° | 58.6° |
| N6 | C14 | H7 | H8 | 121.2° | 120.1° |
| C14 | N6 | C15 | H9 | 174.2° | 61.3° |
| C14 | N6 | C15 | H10 | 65.1° | 178.6° |
| N6 | C14 | C16 | H12 | 178.3° | 176.8° |
| N6 | C14 | C16 | H13 | 61.5° | 63.1° |
| C12 | C1 | C4 | CL | 0.0° | 0.0° |
| C1 | C12 | N2 | C8 | 173.2° | 173.7° |
| C1 | C12 | N2 | H11 | 6.8° | 6.3° |
| C4 | C1 | C12 | N2 | 0.6° | 0.1° |
| C1 | C4 | C3 | H1 | 179.9° | 180.0° |
| C12 | N2 | C8 | H11 | 180.0° | 180.0° |
| C12 | N2 | C8 | C7 | 2.6° | 18.7° |
| C12 | N2 | C8 | C9 | 176.7° | 160.8° |
| C16 | O3 | C17 | C15 | 64.8° | 58.6° |
| O3 | C16 | C14 | H7 | 178.0° | 176.8° |
| O3 | C16 | C14 | H8 | 61.2° | 63.0° |
| O3 | C16 | H12 | H13 | 120.2° | 120.2° |
| C16 | O3 | C17 | H14 | 175.2° | 61.3° |
| C16 | O3 | C17 | H15 | 55.3° | 178.6° |
| CL | C4 | C3 | H1 | 0.1° | 0.0° |
| N2 | C8 | C7 | C9 | 179.3° | 179.5° |
| N2 | C8 | C7 | C6 | 179.4° | 179.7° |
| N2 | C8 | C9 | N6 | 0.0° | 0.0° |
| N2 | C8 | C9 | C10 | 179.3° | 180.0° |
| N2 | C8 | C7 | H5 | 0.6° | 0.5° |
| C8 | C7 | C6 | H5 | 180.0° | 179.2° |
| C8 | C7 | C6 | S | 179.6° | 179.5° |
| C8 | C7 | C6 | C5 | 0.3° | 0.5° |
| C7 | C8 | C9 | N6 | 179.4° | 179.5° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C7 | C8 | N2 | H11 | 177.4° | 161.3° |
| C6 | C7 | C8 | C9 | 0.1° | 0.8° |
| C7 | C6 | S | O2 | 159.6° | 156.4° |
| C7 | C6 | S | C5 | 179.3° | 180.0° |
| C7 | C6 | S | O1 | 70.8° | 23.5° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C7 | C6 | C5 | H3 | 179.8° | 179.8° |
| C8 | C9 | N6 | C10 | 179.3° | 179.9° |
| C8 | C9 | N6 | C15 | 134.4° | 116.3° |
| C8 | C9 | C10 | C5 | 0.2° | 0.0° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 180.0° |
| C9 | C8 | N2 | H11 | 3.2° | 19.2° |
| O2 | S | C6 | O1 | 129.7° | 132.9° |
| O2 | S | C6 | C5 | 21.1° | 23.6° |
| O2 | S | N3 | H16 | 143.9° | 131.4° |
| S | C6 | C5 | C10 | 179.5° | 180.0° |
| S | C6 | C5 | H3 | 0.5° | 0.3° |
| S | C6 | C7 | H5 | 0.5° | 0.3° |
| C6 | S | N3 | H16 | 29.8° | 115.0° |
| O1 | S | C6 | C5 | 108.6° | 156.5° |
| O1 | S | N3 | H16 | 82.8° | 1.4° |
| C6 | C5 | C10 | C9 | 0.0° | 0.3° |
| C6 | C5 | C10 | H3 | 180.0° | 179.7° |
| C6 | C5 | C10 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H5 | 179.8° | 179.7° |
| N6 | C9 | C10 | C5 | 179.4° | 180.0° |
| C9 | N6 | C15 | C17 | 175.0° | 177.6° |
| N6 | C9 | C10 | H4 | 0.6° | 0.0° |
| C9 | N6 | C14 | H7 | 55.4° | 57.7° |
| C9 | N6 | C14 | H8 | 65.4° | 62.5° |
| C9 | N6 | C15 | H9 | 55.3° | 62.5° |
| C9 | N6 | C15 | H10 | 65.4° | 57.7° |
| C10 | C9 | N6 | C15 | 44.9° | 63.6° |
| C9 | C10 | C5 | H4 | 180.0° | 180.0° |
| C9 | C10 | C5 | H3 | 180.0° | 180.0° |
| N6 | C15 | C17 | O3 | 56.5° | 56.8° |
| N6 | C15 | C17 | H9 | 119.7° | 119.9° |
| N6 | C15 | C17 | H10 | 119.7° | 120.0° |
| C15 | N6 | C14 | H7 | 175.1° | 178.5° |
| C15 | N6 | C14 | H8 | 64.1° | 61.3° |
| N6 | C15 | H9 | H10 | 121.0° | 120.2° |
| N6 | C15 | C17 | H14 | 176.5° | 63.1° |
| N6 | C15 | C17 | H15 | 63.5° | 176.8° |
| O3 | C17 | C15 | H14 | 120.0° | 119.9° |
| O3 | C17 | C15 | H15 | 120.0° | 120.0° |
| O3 | C17 | C15 | H9 | 176.1° | 63.1° |
| O3 | C17 | C15 | H10 | 63.2° | 176.8° |
| C17 | O3 | C16 | H12 | 174.5° | 178.6° |
| C17 | O3 | C16 | H13 | 54.3° | 61.2° |
| O3 | C17 | H14 | H15 | 119.9° | 120.1° |
| C17 | C15 | H9 | H10 | 121.0° | 120.1° |
| C15 | C17 | H14 | H15 | 120.0° | 120.1° |
| H1 | C3 | N1 | H2 | 0.1° | 0.1° |
| H3 | C5 | C10 | H4 | 0.0° | 0.0° |
| H7 | C14 | C16 | H12 | 62.1° | 63.3° |
| H7 | C14 | C16 | H13 | 58.1° | 56.8° |
| H8 | C14 | C16 | H12 | 58.7° | 57.0° |
| H8 | C14 | C16 | H13 | 178.9° | 177.0° |
| H9 | C15 | C17 | H14 | 63.8° | 177.0° |
| H9 | C15 | C17 | H15 | 56.1° | 56.9° |
| H10 | C15 | C17 | H14 | 56.8° | 56.9° |
| H10 | C15 | C17 | H15 | 176.8° | 63.2° |
| H16 | N3 | C11 | H17 | 59.0° | 120.0° |
| H16 | N3 | C11 | H18 | 61.0° | 120.0° |
| H16 | N3 | C11 | H19 | 179.0° | 0.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
