D7D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | S | sing | 1.81Å | 1.69Å | |
| S | N3 | sing | 1.66Å | 1.64Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| N3 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C7 | C4 | sing | 1.54Å | 1.56Å | |
| C5 | C4 | sing | 1.54Å | 1.56Å | |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C3 | sing | 1.38Å | 1.39Å | |
| C3 | N | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N | C | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C8 | 108.5° | 110.6° |
| O | S | N3 | 107.5° | 104.3° |
| O | S | O1 | 120.1° | 121.1° |
| C8 | C9 | C10 | 112.2° | 109.5° |
| C9 | C8 | S | 111.8° | 109.4° |
| C9 | C8 | H10 | 108.9° | 109.5° |
| C9 | C8 | H9 | 108.9° | 109.5° |
| C8 | C9 | H11 | 108.8° | 109.4° |
| C8 | C9 | H12 | 108.8° | 109.5° |
| C10 | C9 | H11 | 108.8° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C8 | S | N3 | 103.5° | 104.4° |
| C8 | S | O1 | 108.6° | 110.6° |
| S | C8 | H10 | 108.9° | 109.5° |
| S | C8 | H9 | 108.9° | 109.4° |
| N3 | S | O1 | 107.4° | 104.3° |
| S | N3 | C6 | 119.2° | 120.0° |
| S | N3 | H8 | 107.0° | 120.0° |
| N3 | C6 | C7 | 118.8° | 113.6° |
| N3 | C6 | C5 | 117.6° | 113.7° |
| C6 | N3 | H8 | 107.0° | 120.0° |
| N3 | C6 | H1 | 110.7° | 112.8° |
| C7 | C6 | C5 | 89.3° | 87.1° |
| C6 | C7 | C4 | 88.1° | 87.1° |
| C7 | C6 | H1 | 109.3° | 113.6° |
| C6 | C7 | H7 | 114.5° | 113.6° |
| C6 | C7 | H6 | 114.5° | 113.7° |
| C6 | C5 | C4 | 87.7° | 87.1° |
| C6 | C5 | H4 | 114.6° | 113.7° |
| C6 | C5 | H5 | 114.6° | 113.7° |
| C5 | C6 | H1 | 109.2° | 113.6° |
| C7 | C4 | C5 | 89.1° | 87.1° |
| C7 | C4 | N2 | 117.0° | 113.6° |
| C7 | C4 | H | 109.1° | 113.6° |
| C4 | C7 | H7 | 114.5° | 113.7° |
| C4 | C7 | H6 | 114.5° | 113.7° |
| C5 | C4 | N2 | 119.9° | 113.6° |
| C5 | C4 | H | 109.1° | 113.6° |
| C4 | C5 | H4 | 114.6° | 113.6° |
| C4 | C5 | H5 | 114.6° | 113.6° |
| C11 | N2 | C4 | 119.2° | 111.0° |
| C11 | N2 | C3 | 119.6° | 111.0° |
| N2 | C11 | H18 | 109.5° | 109.5° |
| N2 | C11 | H17 | 109.5° | 109.5° |
| N2 | C11 | H16 | 109.5° | 109.4° |
| C4 | N2 | C3 | 120.9° | 111.0° |
| N2 | C4 | H | 110.7° | 112.9° |
| N2 | C3 | N | 115.9° | 120.8° |
| N2 | C3 | C2 | 124.0° | 120.8° |
| N | C3 | C2 | 120.1° | 118.4° |
| C3 | N | C | 117.2° | 121.0° |
| C3 | C2 | C12 | 137.7° | 135.1° |
| C3 | C2 | C1 | 115.8° | 118.7° |
| C2 | C12 | C13 | 107.8° | 106.8° |
| C12 | C2 | C1 | 106.4° | 106.2° |
| C2 | C12 | H19 | 126.1° | 126.6° |
| C12 | C13 | N4 | 109.4° | 109.8° |
| C13 | C12 | H19 | 126.1° | 126.6° |
| C12 | C13 | H20 | 125.3° | 125.1° |
| N | C | N1 | 129.5° | 122.7° |
| N | C | H3 | 115.3° | 118.6° |
| C2 | C1 | N4 | 108.4° | 107.2° |
| C2 | C1 | N1 | 125.8° | 118.5° |
| C13 | N4 | C1 | 108.0° | 110.0° |
| N4 | C13 | H20 | 125.3° | 125.1° |
| C13 | N4 | H2 | 126.0° | 124.9° |
| C | N1 | C1 | 111.5° | 120.7° |
| N1 | C | H3 | 115.3° | 118.6° |
| N4 | C1 | N1 | 125.7° | 134.3° |
| C1 | N4 | H2 | 126.0° | 125.1° |
| H4 | C5 | H5 | 109.5° | 112.8° |
| H10 | C8 | H9 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H15 | C10 | H14 | 109.4° | 109.5° |
| H15 | C10 | H13 | 109.5° | 109.4° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H18 | C11 | H17 | 109.5° | 109.5° |
| H18 | C11 | H16 | 109.5° | 109.5° |
| H17 | C11 | H16 | 109.5° | 109.5° |
| H7 | C7 | H6 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C8 | C9 | 75.7° | 68.4° |
| O | S | C8 | N3 | 113.9° | 111.6° |
| O | S | C8 | O1 | 132.1° | 136.8° |
| O | S | N3 | O1 | 130.5° | 127.9° |
| O | S | N3 | C6 | 168.3° | 51.1° |
| O | S | N3 | H8 | 70.3° | 129.0° |
| O | S | C8 | H10 | 163.9° | 171.6° |
| O | S | C8 | H9 | 44.6° | 51.6° |
| C8 | C9 | C10 | H11 | 120.4° | 120.0° |
| C8 | C9 | C10 | H12 | 120.4° | 120.0° |
| C9 | C8 | S | H10 | 120.4° | 120.0° |
| C9 | C8 | S | H9 | 120.4° | 120.0° |
| C9 | C8 | S | N3 | 170.4° | 180.0° |
| C9 | C8 | S | O1 | 56.4° | 68.4° |
| C9 | C8 | H10 | H9 | 118.9° | 120.0° |
| C8 | C9 | H11 | H12 | 118.8° | 119.9° |
| C8 | C9 | C10 | H15 | 180.0° | 60.0° |
| C8 | C9 | C10 | H14 | 60.0° | 180.0° |
| C8 | C9 | C10 | H13 | 60.0° | 60.0° |
| C10 | C9 | C8 | S | 89.9° | 180.0° |
| C10 | C9 | C8 | H10 | 30.5° | 60.0° |
| C10 | C9 | C8 | H9 | 149.7° | 60.0° |
| C10 | C9 | H11 | H12 | 118.7° | 120.0° |
| C9 | C10 | H15 | H14 | 120.0° | 120.0° |
| C9 | C10 | H15 | H13 | 120.0° | 120.0° |
| C9 | C10 | H14 | H13 | 120.0° | 120.0° |
| C8 | S | N3 | O1 | 114.8° | 116.1° |
| C8 | S | N3 | C6 | 77.1° | 65.0° |
| C8 | S | N3 | H8 | 44.3° | 114.9° |
| S | C8 | H10 | H9 | 119.0° | 120.0° |
| S | C8 | C9 | H11 | 30.5° | 60.0° |
| S | C8 | C9 | H12 | 149.7° | 60.0° |
| S | N3 | C6 | H8 | 121.4° | 179.9° |
| S | N3 | C6 | C7 | 175.7° | 145.0° |
| S | N3 | C6 | C5 | 78.6° | 117.4° |
| S | N3 | C6 | H1 | 48.0° | 13.8° |
| N3 | S | C8 | H10 | 50.0° | 60.0° |
| N3 | S | C8 | H9 | 69.3° | 60.0° |
| O1 | S | N3 | C6 | 37.8° | 178.9° |
| O1 | S | N3 | H8 | 159.2° | 1.1° |
| O1 | S | C8 | H10 | 64.0° | 51.6° |
| O1 | S | C8 | H9 | 176.7° | 171.6° |
| N3 | C6 | C7 | C5 | 121.5° | 114.7° |
| N3 | C6 | C7 | H1 | 128.4° | 130.8° |
| N3 | C6 | C5 | H1 | 127.3° | 130.8° |
| N3 | C6 | C7 | C4 | 139.5° | 140.0° |
| N3 | C6 | C5 | C4 | 140.5° | 140.0° |
| N3 | C6 | C5 | H4 | 24.4° | 105.5° |
| N3 | C6 | C5 | H5 | 103.4° | 25.4° |
| N3 | C6 | C7 | H7 | 104.3° | 25.4° |
| N3 | C6 | C7 | H6 | 23.3° | 105.4° |
| C7 | C6 | C5 | H1 | 110.3° | 114.6° |
| C6 | C7 | C4 | H7 | 116.2° | 114.6° |
| C6 | C7 | C4 | H6 | 116.2° | 114.6° |
| C7 | C6 | C5 | C4 | 18.0° | 25.3° |
| C6 | C7 | C4 | N2 | 141.5° | 139.9° |
| C7 | C6 | N3 | H8 | 54.3° | 35.1° |
| C6 | C7 | C4 | H | 91.9° | 89.2° |
| C7 | C6 | C5 | H4 | 98.1° | 139.9° |
| C7 | C6 | C5 | H5 | 134.1° | 89.2° |
| C6 | C7 | H7 | H6 | 130.2° | 131.2° |
| C6 | C5 | C4 | H4 | 116.1° | 114.6° |
| C6 | C5 | C4 | H5 | 116.1° | 114.6° |
| C6 | C5 | C4 | N2 | 138.9° | 139.9° |
| C5 | C6 | N3 | H8 | 160.0° | 62.5° |
| C6 | C5 | C4 | H | 92.0° | 89.2° |
| C6 | C5 | H4 | H5 | 130.3° | 131.3° |
| C5 | C6 | C7 | H7 | 134.2° | 89.2° |
| C5 | C6 | C7 | H6 | 98.2° | 139.9° |
| C7 | C4 | C5 | N2 | 121.0° | 114.6° |
| C7 | C4 | C5 | H | 110.0° | 114.6° |
| C7 | C4 | N2 | C11 | 73.0° | 155.2° |
| C7 | C4 | N2 | H | 125.8° | 131.2° |
| C7 | C4 | N2 | C3 | 113.5° | 80.9° |
| C7 | C4 | C5 | H4 | 98.1° | 140.0° |
| C7 | C4 | C5 | H5 | 134.0° | 89.3° |
| C4 | C7 | C6 | H1 | 92.1° | 89.2° |
| C4 | C7 | H7 | H6 | 130.2° | 131.3° |
| C5 | C4 | N2 | C11 | 32.9° | 57.7° |
| C5 | C4 | N2 | H | 128.4° | 131.2° |
| C5 | C4 | N2 | C3 | 140.7° | 178.5° |
| C4 | C5 | H4 | H5 | 130.4° | 131.1° |
| C4 | C5 | C6 | H1 | 92.2° | 89.2° |
| C5 | C4 | C7 | H7 | 134.2° | 89.2° |
| C5 | C4 | C7 | H6 | 98.1° | 139.9° |
| C11 | N2 | C4 | C3 | 173.5° | 123.9° |
| C11 | N2 | C3 | N | 7.3° | 123.9° |
| C11 | N2 | C3 | C2 | 169.7° | 56.1° |
| C11 | N2 | C4 | H | 161.2° | 73.6° |
| N2 | C11 | H18 | H17 | 120.0° | 120.0° |
| N2 | C11 | H18 | H16 | 120.0° | 119.9° |
| N2 | C11 | H17 | H16 | 120.0° | 119.9° |
| C4 | N2 | C3 | N | 166.2° | 0.0° |
| C4 | N2 | C3 | C2 | 16.7° | 180.0° |
| N2 | C4 | C5 | H4 | 22.8° | 105.5° |
| N2 | C4 | C5 | H5 | 105.0° | 25.3° |
| C4 | N2 | C11 | H18 | 180.0° | 59.9° |
| C4 | N2 | C11 | H17 | 60.0° | 180.0° |
| C4 | N2 | C11 | H16 | 60.0° | 60.0° |
| N2 | C4 | C7 | H7 | 102.3° | 25.3° |
| N2 | C4 | C7 | H6 | 25.3° | 105.5° |
| N2 | C3 | N | C2 | 177.2° | 180.0° |
| N2 | C3 | C2 | C12 | 2.2° | 0.1° |
| N2 | C3 | N | C | 175.4° | 180.0° |
| N2 | C3 | C2 | C1 | 174.5° | 180.0° |
| C3 | N2 | C4 | H | 12.3° | 50.3° |
| C3 | N2 | C11 | H18 | 6.4° | 63.9° |
| C3 | N2 | C11 | H17 | 126.4° | 56.1° |
| C3 | N2 | C11 | H16 | 113.7° | 176.1° |
| N | C3 | C2 | C12 | 179.1° | 180.0° |
| N | C3 | C2 | C1 | 2.4° | 0.0° |
| C3 | N | C | N1 | 0.4° | 0.2° |
| C3 | N | C | H3 | 179.6° | 180.0° |
| C3 | C2 | C12 | C1 | 176.9° | 180.0° |
| C3 | C2 | C12 | C13 | 176.7° | 179.9° |
| C2 | C3 | N | C | 1.8° | 0.0° |
| C3 | C2 | C1 | N4 | 176.7° | 180.0° |
| C3 | C2 | C1 | N1 | 1.7° | 0.2° |
| C3 | C2 | C12 | H19 | 3.3° | 0.0° |
| C2 | C12 | C13 | H19 | 180.0° | 179.9° |
| C2 | C12 | C13 | N4 | 0.7° | 0.1° |
| C12 | C2 | C1 | N4 | 1.0° | 0.0° |
| C12 | C2 | C1 | N1 | 179.4° | 179.8° |
| C2 | C12 | C13 | H20 | 179.3° | 179.9° |
| C13 | C12 | C2 | C1 | 0.2° | 0.0° |
| C12 | C13 | N4 | H20 | 180.0° | 179.9° |
| C12 | C13 | N4 | C1 | 1.3° | 0.1° |
| C12 | C13 | N4 | H2 | 178.7° | 179.7° |
| N | C | N1 | H3 | 180.0° | 179.8° |
| N | C | N1 | C1 | 0.4° | 0.4° |
| C2 | C1 | N4 | C13 | 1.4° | 0.0° |
| C2 | C1 | N1 | C | 0.3° | 0.4° |
| C2 | C1 | N4 | N1 | 178.4° | 179.7° |
| C1 | C2 | C12 | H19 | 179.8° | 180.0° |
| C2 | C1 | N4 | H2 | 178.6° | 179.7° |
| C13 | N4 | C1 | H2 | 180.0° | 179.7° |
| C13 | N4 | C1 | N1 | 179.8° | 179.7° |
| N4 | C13 | C12 | H19 | 179.3° | 180.0° |
| C | N1 | C1 | N4 | 177.8° | 179.9° |
| C1 | N4 | C13 | H20 | 178.7° | 179.9° |
| N1 | C1 | N4 | H2 | 0.2° | 0.1° |
| C1 | N1 | C | H3 | 179.6° | 179.8° |
| H8 | N3 | C6 | H1 | 73.4° | 166.3° |
| H | C4 | C5 | H4 | 151.9° | 25.4° |
| H | C4 | C5 | H5 | 24.1° | 156.2° |
| H | C4 | C7 | H7 | 24.2° | 156.2° |
| H | C4 | C7 | H6 | 151.9° | 25.4° |
| H4 | C5 | C6 | H1 | 151.7° | 25.3° |
| H5 | C5 | C6 | H1 | 23.9° | 156.2° |
| H1 | C6 | C7 | H7 | 24.1° | 156.2° |
| H1 | C6 | C7 | H6 | 151.7° | 25.4° |
| H10 | C8 | C9 | H11 | 150.9° | 60.0° |
| H10 | C8 | C9 | H12 | 89.9° | 180.0° |
| H9 | C8 | C9 | H11 | 89.8° | 179.9° |
| H9 | C8 | C9 | H12 | 29.3° | 60.0° |
| H11 | C9 | C10 | H15 | 59.6° | 60.0° |
| H11 | C9 | C10 | H14 | 179.6° | 60.0° |
| H11 | C9 | C10 | H13 | 60.4° | 179.9° |
| H12 | C9 | C10 | H15 | 59.6° | 179.9° |
| H12 | C9 | C10 | H14 | 60.4° | 60.0° |
| H12 | C9 | C10 | H13 | 179.6° | 60.0° |
| H15 | C10 | H14 | H13 | 120.0° | 119.9° |
| H18 | C11 | H17 | H16 | 120.0° | 120.0° |
| H19 | C12 | C13 | H20 | 0.7° | 0.1° |
| H20 | C13 | N4 | H2 | 1.3° | 0.4° |
