39I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C11 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | C7 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.39Å | 1.38Å | |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| N3 | C5 | sing | 1.39Å | 1.35Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| S | C2 | sing | 1.76Å | 1.67Å | Aromatic |
| S | C3 | sing | 1.75Å | 1.75Å | Aromatic |
| C5 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.47Å | Aromatic |
| C3 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| N2 | C | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | N1 | doub | 1.35Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C | N | sing | 1.39Å | 1.35Å | |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N5 | C9 | 103.8° | 108.4° |
| N5 | N4 | C11 | 112.2° | 107.9° |
| N5 | N4 | H13 | 123.9° | 126.1° |
| N5 | C9 | C7 | 128.3° | 125.8° |
| N5 | C9 | C10 | 111.7° | 108.4° |
| N4 | C11 | N3 | 114.3° | 126.3° |
| N4 | C11 | C10 | 107.2° | 107.4° |
| C11 | N4 | H13 | 123.9° | 126.0° |
| C7 | C9 | C10 | 120.0° | 125.8° |
| C9 | C7 | C6 | 108.3° | 117.5° |
| C9 | C7 | C8 | 124.7° | 117.5° |
| C9 | C7 | H14 | 116.7° | 115.6° |
| C9 | C10 | C11 | 104.9° | 107.9° |
| C9 | C10 | H12 | 127.5° | 126.1° |
| N3 | C11 | C10 | 138.5° | 126.3° |
| C11 | N3 | C5 | 126.2° | 120.1° |
| C11 | N3 | H11 | 116.9° | 120.0° |
| C11 | C10 | H12 | 127.5° | 126.1° |
| N3 | C5 | C2 | 124.6° | 120.5° |
| N3 | C5 | N2 | 120.0° | 120.4° |
| C5 | N3 | H11 | 116.9° | 119.9° |
| C7 | C6 | C8 | 59.0° | 60.0° |
| C6 | C7 | C8 | 60.0° | 60.0° |
| C6 | C7 | H14 | 115.7° | 117.5° |
| C7 | C6 | H17 | 120.2° | 117.5° |
| C7 | C6 | H18 | 120.2° | 117.5° |
| C6 | C8 | C7 | 61.0° | 60.0° |
| C6 | C8 | H15 | 119.8° | 117.5° |
| C6 | C8 | H16 | 119.9° | 117.5° |
| C8 | C6 | H17 | 120.2° | 117.5° |
| C8 | C6 | H18 | 120.2° | 117.5° |
| C8 | C7 | H14 | 116.2° | 117.5° |
| C7 | C8 | H15 | 119.8° | 117.5° |
| C7 | C8 | H16 | 119.8° | 117.5° |
| C2 | S | C3 | 95.0° | 91.5° |
| S | C2 | C5 | 132.8° | 131.6° |
| S | C2 | C1 | 108.0° | 109.5° |
| S | C3 | C4 | 111.9° | 110.7° |
| S | C3 | H9 | 124.1° | 124.6° |
| C2 | C5 | N2 | 115.4° | 119.0° |
| C5 | C2 | C1 | 119.1° | 119.0° |
| C5 | N2 | C | 123.7° | 120.7° |
| C2 | C1 | C4 | 114.8° | 112.5° |
| C2 | C1 | N1 | 118.6° | 117.8° |
| C3 | C4 | C1 | 110.3° | 115.8° |
| C4 | C3 | H9 | 124.1° | 124.6° |
| C3 | C4 | H10 | 124.9° | 122.1° |
| N2 | C | N1 | 123.5° | 122.3° |
| N2 | C | N | 117.7° | 118.8° |
| C4 | C1 | N1 | 126.6° | 129.6° |
| C1 | C4 | H10 | 124.9° | 122.1° |
| C1 | N1 | C | 119.7° | 121.1° |
| C15 | C14 | C16 | 119.2° | 120.0° |
| C14 | C15 | C13 | 119.1° | 120.0° |
| C15 | C14 | H3 | 120.4° | 120.0° |
| C14 | C15 | H4 | 120.4° | 120.0° |
| C14 | C16 | C18 | 121.0° | 120.0° |
| C14 | C16 | H2 | 119.5° | 120.0° |
| C16 | C14 | H3 | 120.4° | 120.0° |
| C15 | C13 | C12 | 118.5° | 120.0° |
| C15 | C13 | C17 | 122.5° | 120.0° |
| C13 | C15 | H4 | 120.5° | 120.0° |
| N1 | C | N | 118.8° | 118.9° |
| C | N | C12 | 124.9° | 120.0° |
| C | N | H8 | 105.5° | 120.0° |
| C16 | C18 | C17 | 118.9° | 120.0° |
| C16 | C18 | H1 | 120.6° | 120.0° |
| C18 | C16 | H2 | 119.5° | 120.0° |
| C12 | C13 | C17 | 118.9° | 120.0° |
| C13 | C12 | N | 106.8° | 109.5° |
| C13 | C12 | H6 | 110.1° | 109.5° |
| C13 | C12 | H7 | 110.1° | 109.5° |
| C13 | C17 | C18 | 119.3° | 120.0° |
| C13 | C17 | H5 | 120.3° | 120.0° |
| N | C12 | H6 | 110.1° | 109.4° |
| N | C12 | H7 | 110.1° | 109.5° |
| C12 | N | H8 | 105.5° | 120.0° |
| C17 | C18 | H1 | 120.6° | 120.0° |
| C18 | C17 | H5 | 120.4° | 120.0° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 115.5° |
| H17 | C6 | H18 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N4 | C11 | H13 | 180.0° | 180.0° |
| N4 | N5 | C9 | C7 | 177.4° | 180.0° |
| N4 | N5 | C9 | C10 | 2.6° | 0.0° |
| N5 | N4 | C11 | N3 | 178.6° | 180.0° |
| N5 | N4 | C11 | C10 | 1.1° | 0.2° |
| C9 | N5 | N4 | C11 | 2.3° | 0.2° |
| N5 | C9 | C7 | C10 | 180.0° | 179.9° |
| N5 | C9 | C10 | C11 | 2.1° | 0.1° |
| N5 | C9 | C7 | C6 | 101.8° | 163.6° |
| N5 | C9 | C7 | C8 | 167.6° | 94.9° |
| N5 | C9 | C10 | H12 | 177.9° | 179.9° |
| C9 | N5 | N4 | H13 | 177.7° | 179.8° |
| N5 | C9 | C7 | H14 | 30.8° | 50.7° |
| N4 | C11 | C10 | C9 | 0.6° | 0.2° |
| N4 | C11 | N3 | C10 | 179.5° | 179.7° |
| N4 | C11 | N3 | C5 | 173.8° | 179.7° |
| N4 | C11 | N3 | H11 | 6.3° | 0.3° |
| N4 | C11 | C10 | H12 | 179.4° | 179.8° |
| C7 | C9 | C10 | C11 | 178.0° | 179.8° |
| C9 | C7 | C6 | C8 | 120.1° | 107.5° |
| C9 | C7 | C6 | H14 | 133.1° | 145.0° |
| C9 | C7 | C8 | H14 | 161.7° | 145.0° |
| C7 | C9 | C10 | H12 | 2.0° | 0.2° |
| C9 | C7 | C8 | H15 | 17.3° | 145.0° |
| C9 | C7 | C8 | H16 | 157.8° | 0.0° |
| C9 | C7 | C6 | H17 | 10.9° | 0.0° |
| C9 | C7 | C6 | H18 | 130.7° | 145.0° |
| C9 | C10 | C11 | N3 | 179.9° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C9 | C7 | C6 | 78.1° | 16.4° |
| C10 | C9 | C7 | C8 | 12.4° | 85.0° |
| C10 | C9 | C7 | H14 | 149.3° | 129.3° |
| C11 | N3 | C5 | H11 | 180.0° | 180.0° |
| C11 | N3 | C5 | C2 | 179.2° | 180.0° |
| C11 | N3 | C5 | N2 | 0.5° | 0.0° |
| N3 | C11 | C10 | H12 | 0.1° | 0.0° |
| N3 | C11 | N4 | H13 | 1.4° | 0.0° |
| C10 | C11 | N3 | C5 | 6.7° | 0.0° |
| C10 | C11 | N3 | H11 | 173.2° | 180.0° |
| C10 | C11 | N4 | H13 | 178.9° | 179.8° |
| N3 | C5 | C2 | S | 0.4° | 0.0° |
| N3 | C5 | C2 | N2 | 179.6° | 179.9° |
| N3 | C5 | C2 | C1 | 178.8° | 180.0° |
| N3 | C5 | N2 | C | 178.5° | 180.0° |
| C7 | C6 | C8 | H17 | 109.2° | 107.5° |
| C7 | C6 | C8 | H18 | 109.2° | 107.5° |
| C6 | C7 | C8 | H14 | 105.9° | 107.5° |
| C7 | C6 | C8 | H15 | 109.8° | 107.5° |
| C7 | C6 | C8 | H16 | 109.7° | 107.5° |
| C7 | C6 | H17 | H18 | 145.3° | 145.7° |
| C6 | C8 | H15 | H16 | 144.2° | 145.7° |
| C8 | C6 | H17 | H18 | 145.3° | 145.7° |
| C7 | C8 | H15 | H16 | 144.2° | 145.7° |
| S | C2 | C5 | C1 | 178.4° | 180.0° |
| S | C2 | C5 | N2 | 179.2° | 180.0° |
| C2 | S | C3 | C4 | 0.5° | 0.0° |
| S | C2 | C1 | C4 | 0.0° | 0.0° |
| S | C2 | C1 | N1 | 179.4° | 180.0° |
| C2 | S | C3 | H9 | 179.6° | 180.0° |
| C3 | S | C2 | C5 | 178.3° | 180.0° |
| C3 | S | C2 | C1 | 0.3° | 0.0° |
| S | C3 | C4 | H9 | 180.0° | 180.0° |
| S | C3 | C4 | C1 | 0.5° | 0.1° |
| S | C3 | C4 | H10 | 179.5° | 180.0° |
| C2 | C5 | N2 | C | 1.2° | 0.1° |
| C5 | C2 | C1 | C4 | 178.8° | 179.9° |
| C5 | C2 | C1 | N1 | 0.7° | 0.0° |
| C2 | C5 | N3 | H11 | 0.9° | 0.1° |
| N2 | C5 | C2 | C1 | 0.8° | 0.1° |
| C5 | N2 | C | N1 | 1.3° | 0.0° |
| C5 | N2 | C | N | 179.5° | 179.8° |
| N2 | C5 | N3 | H11 | 179.5° | 180.0° |
| C2 | C1 | C4 | C3 | 0.3° | 0.1° |
| C2 | C1 | C4 | N1 | 179.4° | 179.9° |
| C2 | C1 | N1 | C | 0.7° | 0.0° |
| C2 | C1 | C4 | H10 | 179.7° | 180.0° |
| C3 | C4 | C1 | H10 | 180.0° | 179.9° |
| C3 | C4 | C1 | N1 | 179.0° | 180.0° |
| N2 | C | N1 | C1 | 1.1° | 0.0° |
| N2 | C | N1 | N | 179.2° | 179.7° |
| N2 | C | N | C12 | 2.4° | 179.7° |
| N2 | C | N | H8 | 124.5° | 0.3° |
| C4 | C1 | N1 | C | 178.6° | 180.0° |
| C1 | C4 | C3 | H9 | 179.5° | 180.0° |
| C1 | N1 | C | N | 179.8° | 179.7° |
| N1 | C1 | C4 | H10 | 1.0° | 0.1° |
| C15 | C14 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C13 | H4 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 1.6° | 0.0° |
| C14 | C15 | C13 | C12 | 179.6° | 180.0° |
| C14 | C15 | C13 | C17 | 2.1° | 0.1° |
| C15 | C14 | C16 | H2 | 178.4° | 180.0° |
| C16 | C14 | C15 | C13 | 0.1° | 0.0° |
| C14 | C16 | C18 | H2 | 180.0° | 180.0° |
| C14 | C16 | C18 | C17 | 1.2° | 0.0° |
| C14 | C16 | C18 | H1 | 178.8° | 179.8° |
| C16 | C14 | C15 | H4 | 179.9° | 180.0° |
| C15 | C13 | C12 | C17 | 177.6° | 179.9° |
| C15 | C13 | C12 | N | 78.5° | 90.0° |
| C15 | C13 | C17 | C18 | 2.4° | 0.1° |
| C13 | C15 | C14 | H3 | 179.9° | 180.0° |
| C15 | C13 | C17 | H5 | 177.6° | 179.8° |
| C15 | C13 | C12 | H6 | 161.9° | 150.0° |
| C15 | C13 | C12 | H7 | 41.0° | 30.0° |
| N1 | C | N | C12 | 178.4° | 0.0° |
| N1 | C | N | H8 | 56.3° | 180.0° |
| C | N | C12 | C13 | 105.9° | 180.0° |
| C | N | C12 | H8 | 122.1° | 179.9° |
| C | N | C12 | H6 | 134.5° | 60.0° |
| C | N | C12 | H7 | 13.7° | 60.0° |
| C16 | C18 | C17 | C13 | 0.7° | 0.0° |
| C16 | C18 | C17 | H1 | 180.0° | 179.8° |
| C18 | C16 | C14 | H3 | 178.4° | 179.9° |
| C16 | C18 | C17 | H5 | 179.3° | 179.7° |
| C13 | C12 | N | H6 | 119.6° | 120.0° |
| C13 | C12 | N | H7 | 119.6° | 120.0° |
| C12 | C13 | C17 | C18 | 180.0° | 180.0° |
| C12 | C13 | C15 | H4 | 0.3° | 0.0° |
| C12 | C13 | C17 | H5 | 0.1° | 0.3° |
| C13 | C12 | H6 | H7 | 121.2° | 120.0° |
| C13 | C12 | N | H8 | 132.1° | 0.1° |
| C17 | C13 | C12 | N | 99.1° | 90.0° |
| C13 | C17 | C18 | H5 | 180.0° | 179.7° |
| C13 | C17 | C18 | H1 | 179.3° | 179.7° |
| C17 | C13 | C15 | H4 | 177.9° | 179.9° |
| C17 | C13 | C12 | H6 | 20.5° | 29.9° |
| C17 | C13 | C12 | H7 | 141.4° | 150.0° |
| N | C12 | H6 | H7 | 121.2° | 120.0° |
| C17 | C18 | C16 | H2 | 178.8° | 180.0° |
| H1 | C18 | C16 | H2 | 1.2° | 0.2° |
| H1 | C18 | C17 | H5 | 0.7° | 0.0° |
| H2 | C16 | C14 | H3 | 1.6° | 0.1° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H6 | C12 | N | H8 | 12.5° | 120.0° |
| H7 | C12 | N | H8 | 108.4° | 120.0° |
| H9 | C3 | C4 | H10 | 0.5° | 0.0° |
| H14 | C7 | C8 | H15 | 144.4° | 0.0° |
| H14 | C7 | C8 | H16 | 3.9° | 145.0° |
| H14 | C7 | C6 | H17 | 144.0° | 145.0° |
| H14 | C7 | C6 | H18 | 2.4° | 0.0° |
| H15 | C8 | C6 | H17 | 0.6° | 145.0° |
| H15 | C8 | C6 | H18 | 141.1° | 0.0° |
| H16 | C8 | C6 | H17 | 141.1° | 0.0° |
| H16 | C8 | C6 | H18 | 0.5° | 145.0° |
