7K7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.57Å | |
| C3 | N1 | sing | 1.45Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.48Å | 1.48Å | |
| N1 | C2 | sing | 1.46Å | 1.49Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| N | C | sing | 1.45Å | 1.48Å | |
| C2 | C1 | sing | 1.48Å | 1.51Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | C6 | sing | 1.76Å | 1.76Å | |
| C | C1 | sing | 1.55Å | 1.51Å | |
| C6 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N1 | 115.3° | 109.3° |
| C3 | C4 | C5 | 104.1° | 108.9° |
| C3 | C4 | N | 113.8° | 111.9° |
| C3 | C4 | H5 | 108.4° | 109.0° |
| C4 | C3 | H6 | 108.0° | 109.5° |
| C4 | C3 | H7 | 108.0° | 109.4° |
| C3 | N1 | C2 | 116.3° | 109.0° |
| N1 | C3 | H6 | 108.0° | 109.5° |
| N1 | C3 | H7 | 108.0° | 109.5° |
| C3 | N1 | H11 | 107.8° | 109.5° |
| C3 | N1 | H12 | 107.8° | 109.5° |
| C5 | C4 | N | 111.9° | 109.0° |
| C5 | C4 | H5 | 109.0° | 109.0° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.4° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| C4 | N | S | 124.6° | 118.5° |
| C4 | N | C | 117.1° | 122.9° |
| N | C4 | H5 | 109.4° | 109.0° |
| N1 | C2 | C1 | 112.6° | 114.8° |
| N1 | C2 | H1 | 108.7° | 108.4° |
| N1 | C2 | H2 | 108.7° | 108.3° |
| C2 | N1 | H11 | 107.7° | 109.6° |
| C2 | N1 | H12 | 107.7° | 109.5° |
| O | S | N | 107.6° | 106.4° |
| O | S | O1 | 119.9° | 123.1° |
| O | S | C6 | 107.9° | 106.4° |
| S | N | C | 118.1° | 118.6° |
| N | S | O1 | 106.6° | 106.4° |
| N | S | C6 | 106.6° | 107.2° |
| N | C | C1 | 112.7° | 109.6° |
| N | C | H15 | 108.7° | 109.4° |
| N | C | H16 | 108.7° | 109.5° |
| C2 | C1 | C | 112.1° | 109.5° |
| C1 | C2 | H1 | 108.7° | 108.4° |
| C1 | C2 | H2 | 108.7° | 108.4° |
| C2 | C1 | H13 | 108.8° | 109.5° |
| C2 | C1 | H14 | 108.8° | 109.5° |
| O1 | S | C6 | 107.6° | 106.4° |
| S | C6 | C11 | 116.7° | 120.3° |
| S | C6 | C7 | 121.6° | 120.3° |
| C | C1 | H13 | 108.8° | 109.4° |
| C | C1 | H14 | 108.8° | 109.5° |
| C1 | C | H15 | 108.7° | 109.4° |
| C1 | C | H16 | 108.7° | 109.5° |
| C11 | C6 | C7 | 121.5° | 119.5° |
| C6 | C11 | C10 | 120.3° | 121.0° |
| C6 | C11 | H17 | 119.8° | 119.4° |
| C6 | C7 | C14 | 125.2° | 122.2° |
| C6 | C7 | C8 | 117.2° | 119.6° |
| C11 | C10 | C9 | 120.6° | 121.1° |
| C11 | C10 | H4 | 119.7° | 119.4° |
| C10 | C11 | H17 | 119.8° | 119.5° |
| C14 | C7 | C8 | 117.5° | 118.2° |
| C7 | C14 | C13 | 119.4° | 118.6° |
| C7 | C14 | H20 | 120.3° | 120.7° |
| C7 | C8 | C9 | 119.3° | 119.4° |
| C7 | C8 | C12 | 117.1° | 118.6° |
| C10 | C9 | C8 | 120.9° | 119.5° |
| C10 | C9 | H3 | 119.6° | 120.2° |
| C9 | C10 | H4 | 119.7° | 119.5° |
| C14 | C13 | N2 | 124.2° | 121.9° |
| C14 | C13 | H19 | 117.9° | 119.0° |
| C13 | C14 | H20 | 120.3° | 120.7° |
| C9 | C8 | C12 | 123.5° | 122.1° |
| C8 | C9 | H3 | 119.6° | 120.3° |
| C8 | C12 | N2 | 124.3° | 119.9° |
| C8 | C12 | H18 | 117.9° | 120.1° |
| C13 | N2 | C12 | 117.5° | 122.8° |
| N2 | C13 | H19 | 117.9° | 119.1° |
| N2 | C12 | H18 | 117.9° | 120.0° |
| H1 | C2 | H2 | 109.5° | 108.3° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H8 | C5 | H10 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | N1 | H12 | 109.4° | 109.6° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | H6 | 120.8° | 120.0° |
| C4 | C3 | N1 | H7 | 120.8° | 119.9° |
| C3 | C4 | C5 | N | 123.3° | 122.3° |
| C3 | C4 | C5 | H5 | 115.5° | 118.9° |
| C3 | C4 | N | H5 | 121.4° | 120.6° |
| C4 | C3 | N1 | C2 | 86.4° | 94.6° |
| C3 | C4 | N | S | 149.0° | 137.8° |
| C3 | C4 | N | C | 35.6° | 42.2° |
| C4 | C3 | H6 | H7 | 117.3° | 120.0° |
| C3 | C4 | C5 | H8 | 180.0° | 178.6° |
| C3 | C4 | C5 | H9 | 60.0° | 58.5° |
| C3 | C4 | C5 | H10 | 60.0° | 61.4° |
| C4 | C3 | N1 | H11 | 152.6° | 25.4° |
| C4 | C3 | N1 | H12 | 34.5° | 145.6° |
| N1 | C3 | C4 | C5 | 161.5° | 160.8° |
| N1 | C3 | C4 | N | 39.5° | 40.2° |
| C3 | N1 | C2 | H11 | 121.0° | 119.9° |
| C3 | N1 | C2 | H12 | 121.0° | 119.8° |
| C3 | N1 | C2 | C1 | 73.3° | 89.2° |
| C3 | N1 | C2 | H1 | 47.1° | 32.1° |
| C3 | N1 | C2 | H2 | 166.2° | 149.5° |
| N1 | C3 | C4 | H5 | 82.5° | 80.4° |
| N1 | C3 | H6 | H7 | 117.3° | 120.1° |
| C3 | N1 | H11 | H12 | 116.9° | 120.2° |
| C5 | C4 | N | H5 | 120.9° | 118.8° |
| C5 | C4 | N | S | 93.4° | 101.7° |
| C5 | C4 | N | C | 82.0° | 78.3° |
| C5 | C4 | C3 | H6 | 40.7° | 40.8° |
| C5 | C4 | C3 | H7 | 77.7° | 79.3° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H10 | 120.0° | 119.9° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C4 | N | S | O | 9.1° | 40.8° |
| C4 | N | S | C | 175.3° | 180.0° |
| C4 | N | S | O1 | 138.9° | 173.7° |
| C4 | N | S | C6 | 106.5° | 72.8° |
| C4 | N | C | C1 | 90.5° | 88.3° |
| N | C4 | C3 | H6 | 81.4° | 79.8° |
| N | C4 | C3 | H7 | 160.3° | 160.1° |
| N | C4 | C5 | H8 | 56.7° | 59.1° |
| N | C4 | C5 | H9 | 176.7° | 179.1° |
| N | C4 | C5 | H10 | 63.2° | 60.9° |
| C4 | N | C | H15 | 149.0° | 151.6° |
| C4 | N | C | H16 | 30.0° | 31.7° |
| N1 | C2 | C1 | H1 | 120.5° | 121.4° |
| N1 | C2 | C1 | H2 | 120.4° | 121.2° |
| N1 | C2 | C1 | C | 58.4° | 63.1° |
| N1 | C2 | H1 | H2 | 118.6° | 117.3° |
| C2 | N1 | C3 | H6 | 34.4° | 25.4° |
| C2 | N1 | C3 | H7 | 152.7° | 145.5° |
| C2 | N1 | H11 | H12 | 116.9° | 120.2° |
| N1 | C2 | C1 | H13 | 178.8° | 177.0° |
| N1 | C2 | C1 | H14 | 62.0° | 57.0° |
| O | S | N | O1 | 129.8° | 132.9° |
| O | S | N | C6 | 115.5° | 113.6° |
| O | S | N | C | 175.6° | 139.2° |
| O | S | O1 | C6 | 123.7° | 122.9° |
| O | S | C6 | C11 | 95.3° | 1.8° |
| O | S | C6 | C7 | 88.1° | 177.4° |
| N | S | O1 | C6 | 113.9° | 114.1° |
| S | N | C | C1 | 93.8° | 91.7° |
| N | S | C6 | C11 | 20.1° | 111.8° |
| N | S | C6 | C7 | 156.5° | 69.0° |
| S | N | C4 | H5 | 27.6° | 17.1° |
| S | N | C | H15 | 26.7° | 28.3° |
| S | N | C | H16 | 145.7° | 148.3° |
| N | C | C1 | C2 | 79.6° | 68.3° |
| C | N | S | O1 | 45.8° | 6.3° |
| C | N | S | C6 | 68.9° | 107.2° |
| N | C | C1 | H15 | 120.5° | 120.0° |
| N | C | C1 | H16 | 120.5° | 120.0° |
| C | N | C4 | H5 | 157.1° | 162.9° |
| N | C | C1 | H13 | 160.0° | 171.7° |
| N | C | C1 | H14 | 40.7° | 51.7° |
| N | C | H15 | H16 | 118.5° | 120.0° |
| C2 | C1 | C | H13 | 120.4° | 120.0° |
| C2 | C1 | C | H14 | 120.4° | 120.0° |
| C1 | C2 | H1 | H2 | 118.6° | 117.4° |
| C1 | C2 | N1 | H11 | 165.6° | 30.7° |
| C2 | C1 | H13 | H14 | 118.8° | 120.0° |
| C2 | C1 | C | H15 | 159.9° | 171.7° |
| C2 | C1 | C | H16 | 40.9° | 51.7° |
| C1 | C2 | N1 | H12 | 47.7° | 151.0° |
| O1 | S | C6 | C11 | 134.0° | 134.7° |
| O1 | S | C6 | C7 | 42.6° | 44.5° |
| S | C6 | C11 | C7 | 176.6° | 179.2° |
| S | C6 | C11 | C10 | 175.7° | 180.0° |
| S | C6 | C7 | C14 | 5.0° | 0.2° |
| S | C6 | C7 | C8 | 173.4° | 179.7° |
| S | C6 | C11 | H17 | 4.2° | 0.8° |
| C | C1 | C2 | H1 | 62.1° | 58.3° |
| C | C1 | C2 | H2 | 178.8° | 175.7° |
| C | C1 | H13 | H14 | 118.8° | 120.0° |
| C1 | C | H15 | H16 | 118.6° | 120.0° |
| C6 | C11 | C10 | H17 | 180.0° | 179.1° |
| C11 | C6 | C7 | C14 | 178.6° | 179.4° |
| C11 | C6 | C7 | C8 | 3.1° | 0.5° |
| C6 | C11 | C10 | C9 | 1.1° | 0.5° |
| C6 | C11 | C10 | H4 | 178.8° | 179.4° |
| C7 | C6 | C11 | C10 | 0.9° | 0.8° |
| C6 | C7 | C14 | C8 | 178.3° | 180.0° |
| C6 | C7 | C14 | C13 | 176.1° | 180.0° |
| C6 | C7 | C8 | C9 | 3.3° | 0.0° |
| C6 | C7 | C8 | C12 | 176.0° | 180.0° |
| C7 | C6 | C11 | H17 | 179.1° | 180.0° |
| C6 | C7 | C14 | H20 | 3.9° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C11 | C10 | C9 | H3 | 179.2° | 179.7° |
| C7 | C14 | C13 | H20 | 180.0° | 180.0° |
| C14 | C7 | C8 | C9 | 178.2° | 180.0° |
| C14 | C7 | C8 | C12 | 2.5° | 0.0° |
| C7 | C14 | C13 | N2 | 0.2° | 0.0° |
| C7 | C14 | C13 | H19 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 1.5° | 0.3° |
| C8 | C7 | C14 | C13 | 2.2° | 0.0° |
| C7 | C8 | C9 | C12 | 179.2° | 180.0° |
| C7 | C8 | C12 | N2 | 1.0° | 0.1° |
| C7 | C8 | C9 | H3 | 178.5° | 180.0° |
| C7 | C8 | C12 | H18 | 179.0° | 180.0° |
| C8 | C7 | C14 | H20 | 177.8° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.7° |
| C10 | C9 | C8 | C12 | 177.8° | 179.7° |
| C9 | C10 | C11 | H17 | 178.8° | 179.7° |
| C14 | C13 | N2 | H19 | 180.0° | 180.0° |
| C14 | C13 | N2 | C12 | 1.4° | 0.0° |
| C9 | C8 | C12 | N2 | 179.7° | 180.0° |
| C8 | C9 | C10 | H4 | 179.1° | 180.0° |
| C9 | C8 | C12 | H18 | 0.3° | 0.0° |
| C8 | C12 | N2 | C13 | 1.0° | 0.1° |
| C8 | C12 | N2 | H18 | 180.0° | 179.9° |
| C12 | C8 | C9 | H3 | 2.2° | 0.0° |
| C13 | N2 | C12 | H18 | 179.1° | 180.0° |
| N2 | C13 | C14 | H20 | 179.8° | 180.0° |
| C12 | N2 | C13 | H19 | 178.6° | 180.0° |
| H1 | C2 | N1 | H11 | 73.9° | 152.0° |
| H1 | C2 | C1 | H13 | 58.3° | 61.6° |
| H1 | C2 | C1 | H14 | 177.5° | 178.4° |
| H1 | C2 | N1 | H12 | 168.1° | 87.7° |
| H2 | C2 | N1 | H11 | 45.2° | 90.6° |
| H2 | C2 | C1 | H13 | 60.8° | 55.7° |
| H2 | C2 | C1 | H14 | 58.4° | 64.3° |
| H2 | C2 | N1 | H12 | 72.8° | 29.7° |
| H3 | C9 | C10 | H4 | 0.9° | 0.3° |
| H4 | C10 | C11 | H17 | 1.2° | 0.3° |
| H5 | C4 | C3 | H6 | 156.6° | 159.6° |
| H5 | C4 | C3 | H7 | 38.3° | 39.5° |
| H5 | C4 | C5 | H8 | 64.5° | 59.7° |
| H5 | C4 | C5 | H9 | 55.5° | 60.3° |
| H5 | C4 | C5 | H10 | 175.6° | 179.7° |
| H6 | C3 | N1 | H11 | 86.6° | 145.3° |
| H6 | C3 | N1 | H12 | 155.4° | 94.4° |
| H7 | C3 | N1 | H11 | 31.7° | 94.5° |
| H7 | C3 | N1 | H12 | 86.3° | 25.7° |
| H8 | C5 | H9 | H10 | 120.0° | 120.1° |
| H13 | C1 | C | H15 | 39.5° | 51.7° |
| H13 | C1 | C | H16 | 79.5° | 68.3° |
| H14 | C1 | C | H15 | 79.8° | 68.3° |
| H14 | C1 | C | H16 | 161.2° | 171.7° |
| H19 | C13 | C14 | H20 | 0.2° | 0.0° |
