6GQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | N2 | sing | 1.39Å | 1.39Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.62Å | |
| S | C4 | sing | 1.76Å | 1.76Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.0° | 118.5° |
| C16 | C17 | C18 | 118.1° | 119.3° |
| C16 | C17 | H22 | 120.9° | 120.3° |
| C17 | C16 | H23 | 120.0° | 120.8° |
| C16 | C15 | C14 | 117.8° | 119.1° |
| C15 | C16 | H23 | 120.0° | 120.7° |
| C16 | C15 | H24 | 121.1° | 120.5° |
| C17 | C18 | N3 | 124.0° | 120.8° |
| C17 | C18 | H21 | 118.0° | 119.6° |
| C18 | C17 | H22 | 120.9° | 120.3° |
| C15 | C14 | N3 | 122.2° | 120.6° |
| C15 | C14 | N2 | 121.8° | 119.7° |
| C14 | C15 | H24 | 121.1° | 120.5° |
| C18 | N3 | C14 | 117.7° | 121.6° |
| N3 | C18 | H21 | 118.0° | 119.6° |
| N3 | C14 | N2 | 116.0° | 119.7° |
| C14 | N2 | C12 | 122.8° | 111.0° |
| C14 | N2 | C11 | 120.2° | 111.0° |
| C12 | N2 | C11 | 115.0° | 111.3° |
| N2 | C12 | C13 | 110.2° | 109.3° |
| N2 | C12 | H15 | 109.3° | 109.5° |
| N2 | C12 | H16 | 109.3° | 109.5° |
| N2 | C11 | C10 | 112.6° | 109.3° |
| N2 | C11 | H17 | 108.7° | 109.5° |
| N2 | C11 | H18 | 108.7° | 109.5° |
| C12 | C13 | N1 | 109.9° | 108.5° |
| C12 | C13 | H13 | 109.4° | 109.6° |
| C12 | C13 | H14 | 109.4° | 109.8° |
| C13 | C12 | H15 | 109.3° | 109.4° |
| C13 | C12 | H16 | 109.3° | 109.5° |
| C13 | N1 | C10 | 115.2° | 118.2° |
| C13 | N1 | C9 | 126.4° | 120.9° |
| N1 | C13 | H13 | 109.4° | 109.6° |
| N1 | C13 | H14 | 109.4° | 109.7° |
| C11 | C10 | N1 | 111.7° | 108.6° |
| C10 | C11 | H17 | 108.6° | 109.5° |
| C10 | C11 | H18 | 108.7° | 109.5° |
| C11 | C10 | H19 | 108.9° | 109.4° |
| C11 | C10 | H20 | 108.9° | 109.9° |
| O | S | O1 | 120.3° | 123.2° |
| O | S | N | 106.9° | 106.4° |
| O | S | C4 | 109.0° | 106.4° |
| O1 | S | N | 109.4° | 106.4° |
| O1 | S | C4 | 106.7° | 106.4° |
| N | S | C4 | 103.1° | 107.2° |
| S | N | C7 | 124.0° | 119.9° |
| S | N | C8 | 119.0° | 120.0° |
| S | C4 | C5 | 120.0° | 120.0° |
| S | C4 | C3 | 119.5° | 120.0° |
| C10 | N1 | C9 | 118.4° | 120.9° |
| N1 | C10 | H19 | 108.9° | 109.6° |
| N1 | C10 | H20 | 108.9° | 109.6° |
| N1 | C9 | C8 | 117.8° | 120.0° |
| N1 | C9 | O2 | 121.9° | 120.0° |
| C7 | N | C8 | 116.6° | 120.0° |
| N | C7 | H9 | 109.5° | 109.5° |
| N | C7 | H10 | 109.5° | 109.5° |
| N | C7 | H11 | 109.4° | 109.5° |
| N | C8 | C9 | 117.6° | 109.5° |
| N | C8 | H4 | 107.4° | 109.5° |
| N | C8 | H5 | 107.4° | 109.5° |
| C5 | C4 | C3 | 120.4° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C4 | C3 | H12 | 120.3° | 120.0° |
| C5 | C6 | C1 | 121.5° | 120.0° |
| C6 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | H8 | 119.3° | 120.0° |
| C8 | C9 | O2 | 120.3° | 120.0° |
| C9 | C8 | H4 | 107.4° | 109.4° |
| C9 | C8 | H5 | 107.4° | 109.5° |
| C3 | C2 | C1 | 121.4° | 120.0° |
| C3 | C2 | H7 | 119.3° | 120.0° |
| C2 | C3 | H12 | 120.3° | 120.0° |
| C6 | C1 | C2 | 118.0° | 120.0° |
| C6 | C1 | C | 120.9° | 120.0° |
| C1 | C6 | H8 | 119.3° | 120.0° |
| C2 | C1 | C | 121.0° | 120.0° |
| C1 | C2 | H7 | 119.3° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.4° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.4° | 109.6° |
| H15 | C12 | H16 | 109.5° | 109.6° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H23 | 180.0° | 180.0° |
| C16 | C17 | C18 | H22 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | N3 | 1.1° | 0.1° |
| C16 | C17 | C18 | H21 | 178.9° | 180.0° |
| C17 | C16 | C15 | H24 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C16 | C15 | C14 | H24 | 180.0° | 179.9° |
| C16 | C15 | C14 | N3 | 0.8° | 0.0° |
| C16 | C15 | C14 | N2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H22 | 179.1° | 179.9° |
| C17 | C18 | N3 | H21 | 180.0° | 179.9° |
| C17 | C18 | N3 | C14 | 0.4° | 0.1° |
| C18 | C17 | C16 | H23 | 179.1° | 180.0° |
| C15 | C14 | N3 | C18 | 0.6° | 0.1° |
| C15 | C14 | N3 | N2 | 179.2° | 180.0° |
| C15 | C14 | N2 | C12 | 9.7° | 180.0° |
| C15 | C14 | N2 | C11 | 153.6° | 55.6° |
| C14 | C15 | C16 | H23 | 179.9° | 180.0° |
| C18 | N3 | C14 | N2 | 179.9° | 179.9° |
| N3 | C18 | C17 | H22 | 178.8° | 180.0° |
| N3 | C14 | N2 | C12 | 169.6° | 0.0° |
| N3 | C14 | N2 | C11 | 27.1° | 124.4° |
| C14 | N3 | C18 | H21 | 179.6° | 180.0° |
| N3 | C14 | C15 | H24 | 179.2° | 179.9° |
| C14 | N2 | C12 | C11 | 164.1° | 124.2° |
| C14 | N2 | C12 | C13 | 134.1° | 172.8° |
| C14 | N2 | C11 | C10 | 167.7° | 172.8° |
| C14 | N2 | C12 | H15 | 105.8° | 67.4° |
| C14 | N2 | C12 | H16 | 14.0° | 52.8° |
| C14 | N2 | C11 | H17 | 71.9° | 67.3° |
| C14 | N2 | C11 | H18 | 47.2° | 52.8° |
| N2 | C14 | C15 | H24 | 0.0° | 0.0° |
| N2 | C12 | C13 | H15 | 120.1° | 119.9° |
| N2 | C12 | C13 | H16 | 120.1° | 120.0° |
| N2 | C12 | C13 | N1 | 64.2° | 53.8° |
| C12 | N2 | C11 | C10 | 27.8° | 63.1° |
| N2 | C12 | C13 | H13 | 175.8° | 173.5° |
| N2 | C12 | C13 | H14 | 55.9° | 66.0° |
| N2 | C12 | H15 | H16 | 119.6° | 120.2° |
| C12 | N2 | C11 | H17 | 92.6° | 56.9° |
| C12 | N2 | C11 | H18 | 148.3° | 176.9° |
| C11 | N2 | C12 | C13 | 30.0° | 63.1° |
| N2 | C11 | C10 | H17 | 120.5° | 119.9° |
| N2 | C11 | C10 | H18 | 120.5° | 120.0° |
| N2 | C11 | C10 | N1 | 54.4° | 53.8° |
| C11 | N2 | C12 | H15 | 90.1° | 56.8° |
| C11 | N2 | C12 | H16 | 150.1° | 177.0° |
| N2 | C11 | H17 | H18 | 118.6° | 120.1° |
| N2 | C11 | C10 | H19 | 174.8° | 65.8° |
| N2 | C11 | C10 | H20 | 65.9° | 173.6° |
| C12 | C13 | N1 | H13 | 120.1° | 119.7° |
| C12 | C13 | N1 | H14 | 120.1° | 119.9° |
| C12 | C13 | N1 | C10 | 37.2° | 51.2° |
| C12 | C13 | N1 | C9 | 139.9° | 129.1° |
| C12 | C13 | H13 | H14 | 119.8° | 120.6° |
| C13 | C12 | H15 | H16 | 119.7° | 120.0° |
| C13 | N1 | C10 | C11 | 20.1° | 51.2° |
| C13 | N1 | C10 | C9 | 177.4° | 179.8° |
| C13 | N1 | C9 | C8 | 0.4° | 0.3° |
| C13 | N1 | C9 | O2 | 179.9° | 179.7° |
| N1 | C13 | H13 | H14 | 119.8° | 120.4° |
| N1 | C13 | C12 | H15 | 55.9° | 66.1° |
| N1 | C13 | C12 | H16 | 175.7° | 173.8° |
| C13 | N1 | C10 | H19 | 140.4° | 68.3° |
| C13 | N1 | C10 | H20 | 100.2° | 171.2° |
| C11 | C10 | N1 | H19 | 120.3° | 119.5° |
| C11 | C10 | N1 | H20 | 120.3° | 120.0° |
| C11 | C10 | N1 | C9 | 162.5° | 129.1° |
| C10 | C11 | H17 | H18 | 118.5° | 120.1° |
| C11 | C10 | H19 | H20 | 119.0° | 120.7° |
| O | S | O1 | N | 124.3° | 122.9° |
| O | S | O1 | C4 | 124.8° | 122.9° |
| O | S | N | C4 | 114.9° | 113.5° |
| O | S | N | C7 | 27.8° | 156.5° |
| O | S | N | C8 | 158.9° | 23.8° |
| O | S | C4 | C5 | 3.6° | 23.6° |
| O | S | C4 | C3 | 172.9° | 156.5° |
| O1 | S | N | C4 | 113.3° | 113.6° |
| O1 | S | N | C7 | 159.6° | 23.5° |
| O1 | S | N | C8 | 27.1° | 156.7° |
| O1 | S | C4 | C5 | 135.0° | 156.5° |
| O1 | S | C4 | C3 | 41.5° | 23.6° |
| S | N | C7 | C8 | 173.5° | 179.8° |
| N | S | C4 | C5 | 109.7° | 89.9° |
| N | S | C4 | C3 | 73.8° | 90.0° |
| S | N | C8 | C9 | 140.2° | 95.2° |
| S | N | C8 | H4 | 19.1° | 24.7° |
| S | N | C8 | H5 | 98.6° | 144.7° |
| S | N | C7 | H9 | 180.0° | 89.7° |
| S | N | C7 | H10 | 60.0° | 30.3° |
| S | N | C7 | H11 | 60.0° | 150.2° |
| C4 | S | N | C7 | 87.1° | 90.1° |
| C4 | S | N | C8 | 86.3° | 89.7° |
| S | C4 | C5 | C3 | 176.4° | 179.9° |
| S | C4 | C5 | C6 | 177.5° | 180.0° |
| S | C4 | C3 | C2 | 177.7° | 180.0° |
| S | C4 | C5 | H6 | 2.5° | 0.2° |
| S | C4 | C3 | H12 | 2.3° | 0.1° |
| C10 | N1 | C9 | C8 | 176.7° | 180.0° |
| C10 | N1 | C9 | O2 | 3.0° | 0.0° |
| C10 | N1 | C13 | H13 | 157.3° | 170.8° |
| C10 | N1 | C13 | H14 | 82.9° | 68.7° |
| N1 | C10 | C11 | H17 | 66.1° | 66.1° |
| N1 | C10 | C11 | H18 | 174.9° | 173.8° |
| N1 | C10 | H19 | H20 | 119.0° | 120.4° |
| N1 | C9 | C8 | N | 60.9° | 180.0° |
| N1 | C9 | C8 | O2 | 179.7° | 180.0° |
| N1 | C9 | C8 | H4 | 60.3° | 60.0° |
| N1 | C9 | C8 | H5 | 177.9° | 60.0° |
| C9 | N1 | C13 | H13 | 19.8° | 9.4° |
| C9 | N1 | C13 | H14 | 100.0° | 111.0° |
| C9 | N1 | C10 | H19 | 42.2° | 111.5° |
| C9 | N1 | C10 | H20 | 77.2° | 9.0° |
| C7 | N | C8 | C9 | 45.9° | 85.0° |
| C7 | N | C8 | H4 | 167.1° | 155.0° |
| C7 | N | C8 | H5 | 75.3° | 35.0° |
| N | C7 | H9 | H10 | 120.0° | 120.0° |
| N | C7 | H9 | H11 | 120.0° | 120.0° |
| N | C7 | H10 | H11 | 120.0° | 120.0° |
| N | C8 | C9 | H4 | 121.2° | 120.0° |
| N | C8 | C9 | H5 | 121.2° | 120.0° |
| N | C8 | C9 | O2 | 119.4° | 0.0° |
| N | C8 | H4 | H5 | 116.3° | 120.0° |
| C8 | N | C7 | H9 | 6.5° | 90.0° |
| C8 | N | C7 | H10 | 113.5° | 150.0° |
| C8 | N | C7 | H11 | 126.5° | 30.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C4 | C5 | C6 | C1 | 1.4° | 0.2° |
| C4 | C5 | C6 | H8 | 178.6° | 179.7° |
| C5 | C4 | C3 | H12 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.7° | 0.2° |
| C3 | C4 | C5 | H6 | 178.9° | 179.7° |
| C4 | C3 | C2 | H7 | 178.2° | 179.7° |
| C5 | C6 | C1 | H8 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.8° | 0.5° |
| C5 | C6 | C1 | C | 178.7° | 180.0° |
| C9 | C8 | H4 | H5 | 116.3° | 120.0° |
| O2 | C9 | C8 | H4 | 119.5° | 120.0° |
| O2 | C9 | C8 | H5 | 1.8° | 120.0° |
| C3 | C2 | C1 | C6 | 2.0° | 0.5° |
| C3 | C2 | C1 | H7 | 180.0° | 179.6° |
| C3 | C2 | C1 | C | 178.9° | 180.0° |
| C6 | C1 | C2 | C | 176.9° | 179.5° |
| C6 | C1 | C | H1 | 88.4° | 89.5° |
| C6 | C1 | C | H2 | 151.6° | 30.5° |
| C6 | C1 | C | H3 | 31.6° | 150.5° |
| C1 | C6 | C5 | H6 | 178.6° | 180.0° |
| C6 | C1 | C2 | H7 | 178.0° | 180.0° |
| C2 | C1 | C | H1 | 88.4° | 90.1° |
| C2 | C1 | C | H2 | 31.6° | 150.0° |
| C2 | C1 | C | H3 | 151.6° | 30.0° |
| C2 | C1 | C6 | H8 | 178.1° | 179.5° |
| C1 | C2 | C3 | H12 | 178.3° | 179.8° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H7 | 1.1° | 0.4° |
| C | C1 | C6 | H8 | 1.2° | 0.1° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H6 | C5 | C6 | H8 | 1.4° | 0.0° |
| H7 | C2 | C3 | H12 | 1.7° | 0.2° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H13 | C13 | C12 | H15 | 64.1° | 53.6° |
| H13 | C13 | C12 | H16 | 55.6° | 66.5° |
| H14 | C13 | C12 | H15 | 176.0° | 174.1° |
| H14 | C13 | C12 | H16 | 64.2° | 54.0° |
| H17 | C11 | C10 | H19 | 54.3° | 174.3° |
| H17 | C11 | C10 | H20 | 173.6° | 53.7° |
| H18 | C11 | C10 | H19 | 64.8° | 54.2° |
| H18 | C11 | C10 | H20 | 54.6° | 66.4° |
| H21 | C18 | C17 | H22 | 1.1° | 0.1° |
| H22 | C17 | C16 | H23 | 0.9° | 0.0° |
| H23 | C16 | C15 | H24 | 0.1° | 0.1° |
