9GH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N3 | sing | 1.46Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C7 | sing | 1.38Å | 1.37Å | |
| C7 | N1 | doub | 1.29Å | 1.32Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.72Å | Aromatic |
| O3 | C8 | doub | 1.22Å | 1.27Å | |
| N1 | C2 | sing | 1.34Å | 1.39Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | C1 | sing | 1.47Å | 1.50Å | |
| C8 | O2 | sing | 1.35Å | 1.27Å | |
| C2 | C1 | doub | 1.43Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| C5 | I | sing | 2.09Å | 2.13Å | |
| N2 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C13 | N3 | 112.2° | 109.5° |
| C16 | C13 | H2 | 108.8° | 109.4° |
| C16 | C13 | H3 | 108.8° | 109.4° |
| C13 | C16 | H14 | 109.5° | 109.5° |
| C13 | C16 | H15 | 109.5° | 109.5° |
| C13 | C16 | H16 | 109.5° | 109.5° |
| C13 | N3 | C14 | 117.6° | 120.0° |
| C13 | N3 | C7 | 120.4° | 120.0° |
| N3 | C13 | H2 | 108.8° | 109.5° |
| N3 | C13 | H3 | 108.8° | 109.5° |
| C15 | C14 | N3 | 112.0° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C15 | H5 | 109.4° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C15 | C14 | H12 | 108.9° | 109.5° |
| C15 | C14 | H13 | 108.8° | 109.5° |
| C14 | N3 | C7 | 121.9° | 120.0° |
| N3 | C14 | H12 | 108.8° | 109.5° |
| N3 | C14 | H13 | 108.8° | 109.5° |
| N3 | C7 | N1 | 125.8° | 124.9° |
| N3 | C7 | S | 121.1° | 125.0° |
| N1 | C7 | S | 113.1° | 110.1° |
| C7 | N1 | C2 | 112.9° | 118.1° |
| C7 | S | C3 | 91.1° | 90.3° |
| O3 | C8 | C1 | 118.1° | 120.0° |
| O3 | C8 | O2 | 125.9° | 120.0° |
| N1 | C2 | C1 | 128.2° | 128.5° |
| N1 | C2 | C3 | 113.0° | 113.1° |
| S | C3 | C2 | 109.8° | 108.4° |
| S | C3 | C4 | 126.4° | 131.0° |
| C1 | C8 | O2 | 116.0° | 120.0° |
| C8 | C1 | C2 | 121.9° | 119.9° |
| C8 | C1 | C6 | 120.1° | 119.9° |
| C8 | O2 | H8 | 109.5° | 117.0° |
| C1 | C2 | C3 | 118.8° | 118.3° |
| C2 | C1 | C6 | 118.0° | 120.1° |
| C2 | C3 | C4 | 123.7° | 120.6° |
| C1 | C6 | O1 | 118.8° | 119.9° |
| C1 | C6 | C5 | 121.6° | 120.3° |
| C3 | C4 | C5 | 116.6° | 120.6° |
| C3 | C4 | N2 | 122.6° | 119.7° |
| O1 | C6 | C5 | 119.7° | 119.8° |
| C6 | O1 | H7 | 109.5° | 114.0° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C6 | C5 | I | 117.9° | 120.0° |
| C5 | C4 | N2 | 120.7° | 119.7° |
| C4 | C5 | I | 120.7° | 120.0° |
| C4 | N2 | C9 | 121.4° | 125.6° |
| C4 | N2 | C12 | 131.1° | 125.7° |
| C9 | N2 | C12 | 107.5° | 108.7° |
| N2 | C9 | C10 | 109.3° | 108.2° |
| N2 | C9 | H9 | 125.4° | 125.9° |
| N2 | C12 | C11 | 108.9° | 108.2° |
| N2 | C12 | H11 | 125.5° | 125.9° |
| C9 | C10 | C11 | 106.8° | 107.5° |
| C9 | C10 | H1 | 126.6° | 126.3° |
| C10 | C9 | H9 | 125.4° | 125.9° |
| C12 | C11 | C10 | 107.5° | 107.5° |
| C12 | C11 | H10 | 126.3° | 126.3° |
| C11 | C12 | H11 | 125.5° | 125.9° |
| C11 | C10 | H1 | 126.6° | 126.2° |
| C10 | C11 | H10 | 126.3° | 126.2° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.4° | 109.4° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C13 | N3 | H2 | 120.4° | 120.0° |
| C16 | C13 | N3 | H3 | 120.4° | 120.0° |
| C16 | C13 | N3 | C14 | 79.8° | 90.0° |
| C16 | C13 | N3 | C7 | 97.6° | 90.0° |
| C16 | C13 | H2 | H3 | 118.8° | 119.9° |
| C13 | C16 | H14 | H15 | 120.0° | 120.0° |
| C13 | C16 | H14 | H16 | 120.0° | 120.1° |
| C13 | C16 | H15 | H16 | 120.0° | 120.1° |
| C13 | N3 | C14 | C15 | 103.8° | 90.0° |
| C13 | N3 | C14 | C7 | 177.4° | 180.0° |
| C13 | N3 | C7 | N1 | 3.2° | 0.0° |
| C13 | N3 | C7 | S | 174.9° | 180.0° |
| N3 | C13 | H2 | H3 | 118.8° | 120.0° |
| C13 | N3 | C14 | H12 | 16.5° | 30.0° |
| C13 | N3 | C14 | H13 | 135.8° | 150.0° |
| N3 | C13 | C16 | H14 | 180.0° | 60.0° |
| N3 | C13 | C16 | H15 | 60.0° | 60.0° |
| N3 | C13 | C16 | H16 | 60.0° | 180.0° |
| C15 | C14 | N3 | H12 | 120.4° | 120.0° |
| C15 | C14 | N3 | H13 | 120.4° | 120.0° |
| C15 | C14 | N3 | C7 | 78.8° | 90.0° |
| C14 | C15 | H4 | H5 | 120.0° | 120.0° |
| C14 | C15 | H4 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C14 | H12 | H13 | 118.9° | 120.0° |
| C14 | N3 | C7 | N1 | 179.4° | 180.0° |
| C14 | N3 | C7 | S | 2.4° | 0.0° |
| C14 | N3 | C13 | H2 | 40.5° | 30.0° |
| C14 | N3 | C13 | H3 | 159.8° | 150.0° |
| N3 | C14 | C15 | H4 | 180.0° | 60.0° |
| N3 | C14 | C15 | H5 | 60.0° | 60.0° |
| N3 | C14 | C15 | H6 | 60.0° | 180.0° |
| N3 | C14 | H12 | H13 | 118.8° | 120.0° |
| N3 | C7 | N1 | S | 178.3° | 180.0° |
| N3 | C7 | N1 | C2 | 179.3° | 180.0° |
| N3 | C7 | S | C3 | 179.2° | 180.0° |
| C7 | N3 | C13 | H2 | 142.0° | 150.0° |
| C7 | N3 | C13 | H3 | 22.8° | 30.0° |
| C7 | N3 | C14 | H12 | 160.9° | 150.0° |
| C7 | N3 | C14 | H13 | 41.6° | 30.0° |
| N1 | C7 | S | C3 | 0.8° | 0.0° |
| C7 | N1 | C2 | C1 | 179.6° | 180.0° |
| C7 | N1 | C2 | C3 | 0.7° | 0.1° |
| S | C7 | N1 | C2 | 1.0° | 0.0° |
| C7 | S | C3 | C2 | 0.4° | 0.1° |
| C7 | S | C3 | C4 | 179.4° | 180.0° |
| O3 | C8 | C1 | O2 | 177.9° | 179.9° |
| O3 | C8 | C1 | C2 | 9.4° | 90.0° |
| O3 | C8 | C1 | C6 | 169.8° | 89.9° |
| O3 | C8 | O2 | H8 | 0.0° | 0.1° |
| N1 | C2 | C3 | S | 0.0° | 0.1° |
| N1 | C2 | C1 | C8 | 0.5° | 0.0° |
| N1 | C2 | C1 | C3 | 179.7° | 179.9° |
| N1 | C2 | C1 | C6 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 179.0° | 180.0° |
| S | C3 | C2 | C1 | 179.8° | 180.0° |
| S | C3 | C2 | C4 | 179.0° | 179.9° |
| S | C3 | C4 | C5 | 179.7° | 180.0° |
| S | C3 | C4 | N2 | 4.0° | 0.0° |
| C8 | C1 | C2 | C6 | 179.3° | 180.0° |
| C8 | C1 | C2 | C3 | 179.8° | 179.9° |
| C8 | C1 | C6 | O1 | 1.4° | 0.1° |
| C8 | C1 | C6 | C5 | 179.7° | 179.9° |
| C1 | C8 | O2 | H8 | 177.7° | 180.0° |
| O2 | C8 | C1 | C2 | 172.7° | 90.1° |
| O2 | C8 | C1 | C6 | 8.1° | 90.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C6 | O1 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C3 | C2 | C1 | C6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C2 | C3 | C4 | N2 | 177.1° | 179.9° |
| C1 | C6 | O1 | C5 | 178.4° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | I | 178.2° | 179.9° |
| C1 | C6 | O1 | H7 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | N2 | 175.8° | 180.0° |
| C3 | C4 | C5 | I | 179.4° | 180.0° |
| C3 | C4 | N2 | C9 | 110.5° | 115.0° |
| C3 | C4 | N2 | C12 | 67.5° | 64.6° |
| O1 | C6 | C5 | C4 | 178.6° | 180.0° |
| O1 | C6 | C5 | I | 0.1° | 0.1° |
| C6 | C5 | C4 | I | 178.5° | 180.0° |
| C6 | C5 | C4 | N2 | 176.7° | 179.9° |
| C5 | C6 | O1 | H7 | 1.6° | 90.1° |
| C5 | C4 | N2 | C9 | 65.1° | 65.0° |
| C5 | C4 | N2 | C12 | 117.0° | 115.3° |
| N2 | C4 | C5 | I | 4.8° | 0.1° |
| C4 | N2 | C9 | C12 | 178.4° | 179.7° |
| C4 | N2 | C9 | C10 | 179.9° | 179.9° |
| C4 | N2 | C12 | C11 | 179.8° | 179.9° |
| C4 | N2 | C9 | H9 | 0.1° | 0.0° |
| C4 | N2 | C12 | H11 | 0.2° | 0.4° |
| N2 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | N2 | C12 | C11 | 1.6° | 0.4° |
| N2 | C9 | C10 | C11 | 1.0° | 0.0° |
| N2 | C9 | C10 | H1 | 179.0° | 179.7° |
| C9 | N2 | C12 | H11 | 178.4° | 180.0° |
| C12 | N2 | C9 | C10 | 1.6° | 0.3° |
| N2 | C12 | C11 | H11 | 180.0° | 179.5° |
| N2 | C12 | C11 | C10 | 1.0° | 0.4° |
| C12 | N2 | C9 | H9 | 178.4° | 179.7° |
| N2 | C12 | C11 | H10 | 179.0° | 179.5° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 179.0° | 180.0° |
| C10 | C11 | C12 | H11 | 179.0° | 180.0° |
| H1 | C10 | C9 | H9 | 1.0° | 0.4° |
| H1 | C10 | C11 | H10 | 0.0° | 0.0° |
| H2 | C13 | C16 | H14 | 59.6° | 179.9° |
| H2 | C13 | C16 | H15 | 60.4° | 60.1° |
| H2 | C13 | C16 | H16 | 179.6° | 59.9° |
| H3 | C13 | C16 | H14 | 59.6° | 60.0° |
| H3 | C13 | C16 | H15 | 179.6° | 180.0° |
| H3 | C13 | C16 | H16 | 60.4° | 60.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H4 | C15 | C14 | H12 | 59.6° | 180.0° |
| H4 | C15 | C14 | H13 | 59.7° | 60.0° |
| H5 | C15 | C14 | H12 | 60.4° | 60.0° |
| H5 | C15 | C14 | H13 | 179.7° | 180.0° |
| H6 | C15 | C14 | H12 | 179.7° | 60.0° |
| H6 | C15 | C14 | H13 | 60.4° | 60.0° |
| H10 | C11 | C12 | H11 | 1.0° | 0.0° |
| H14 | C16 | H15 | H16 | 120.0° | 119.9° |
