4IH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.73Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 1.01Å | 1.00Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | C11 | 121.0° | 119.9° |
| C13 | C12 | H9 | 119.5° | 120.0° |
| C12 | C13 | H10 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C14 | C13 | H10 | 119.9° | 119.9° |
| C13 | C14 | H11 | 120.2° | 119.8° |
| CL | C9 | C8 | 120.5° | 120.1° |
| CL | C9 | C10 | 117.6° | 120.1° |
| C12 | C11 | C8 | 120.9° | 120.2° |
| C12 | C11 | C16 | 118.1° | 119.8° |
| C11 | C12 | H9 | 119.5° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.2° |
| C15 | C14 | H11 | 120.2° | 119.9° |
| C14 | C15 | H12 | 119.9° | 119.9° |
| C8 | C11 | C16 | 120.9° | 120.1° |
| C11 | C8 | C9 | 124.4° | 120.1° |
| C11 | C8 | C7 | 118.3° | 120.1° |
| C11 | C16 | C15 | 120.9° | 119.8° |
| C11 | C16 | H13 | 119.6° | 120.1° |
| C8 | C9 | C10 | 121.8° | 119.8° |
| C9 | C8 | C7 | 117.4° | 119.8° |
| C9 | C10 | C5 | 120.5° | 120.1° |
| C9 | C10 | H8 | 119.8° | 119.9° |
| C16 | C15 | H12 | 119.8° | 119.9° |
| C15 | C16 | H13 | 119.6° | 120.1° |
| C8 | C7 | C6 | 120.7° | 119.9° |
| C8 | C7 | H14 | 119.7° | 120.1° |
| C10 | C5 | C6 | 118.3° | 120.2° |
| C10 | C5 | C4 | 119.8° | 119.9° |
| C5 | C10 | H8 | 119.8° | 120.0° |
| C7 | C6 | C5 | 121.3° | 120.2° |
| C7 | C6 | H7 | 119.3° | 119.9° |
| C6 | C7 | H14 | 119.6° | 120.0° |
| C6 | C5 | C4 | 121.6° | 119.9° |
| C5 | C6 | H7 | 119.4° | 119.9° |
| C5 | C4 | N1 | 114.4° | 109.5° |
| C5 | C4 | H5 | 108.2° | 109.5° |
| C5 | C4 | H6 | 108.2° | 109.5° |
| C4 | N1 | C3 | 112.1° | 111.0° |
| N1 | C4 | H5 | 108.2° | 109.5° |
| N1 | C4 | H6 | 108.2° | 109.5° |
| C4 | N1 | H15 | 108.8° | 111.0° |
| N1 | C3 | C2 | 112.7° | 109.4° |
| N1 | C3 | H3 | 108.7° | 109.4° |
| N1 | C3 | H4 | 108.6° | 109.4° |
| C3 | N1 | H15 | 108.8° | 111.0° |
| C3 | C2 | C1 | 111.4° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.5° |
| C3 | C2 | H17 | 109.0° | 109.5° |
| C3 | C2 | H18 | 109.0° | 109.5° |
| C2 | C1 | N | 111.1° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H17 | 109.0° | 109.4° |
| C1 | C2 | H18 | 109.0° | 109.5° |
| C1 | N | S | 122.1° | 120.0° |
| N | C1 | H1 | 109.1° | 109.5° |
| N | C1 | H2 | 109.1° | 109.5° |
| C1 | N | H19 | 106.2° | 120.0° |
| N | S | C | 107.4° | 104.4° |
| N | S | O | 107.1° | 104.3° |
| N | S | O1 | 107.0° | 104.2° |
| S | N | H19 | 106.2° | 120.0° |
| C | S | O | 108.1° | 110.6° |
| C | S | O1 | 108.0° | 110.5° |
| S | C | H20 | 109.5° | 109.5° |
| S | C | H21 | 109.5° | 109.4° |
| S | C | H22 | 109.5° | 109.5° |
| O | S | O1 | 118.8° | 121.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.4° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | C8 | 176.6° | 180.0° |
| C13 | C12 | C11 | C16 | 1.4° | 0.3° |
| C12 | C13 | C14 | H11 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 1.3° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| C14 | C13 | C12 | H9 | 178.7° | 179.9° |
| C13 | C14 | C15 | H12 | 179.4° | 179.9° |
| CL | C9 | C8 | C11 | 7.7° | 0.5° |
| CL | C9 | C8 | C10 | 176.8° | 179.2° |
| CL | C9 | C8 | C7 | 174.4° | 180.0° |
| CL | C9 | C10 | C5 | 175.5° | 179.8° |
| CL | C9 | C10 | H8 | 4.5° | 0.3° |
| C12 | C11 | C8 | C16 | 177.9° | 179.7° |
| C12 | C11 | C8 | C9 | 125.1° | 130.8° |
| C12 | C11 | C16 | C15 | 0.5° | 0.6° |
| C12 | C11 | C8 | C7 | 56.9° | 49.7° |
| C11 | C12 | C13 | H10 | 178.7° | 179.9° |
| C12 | C11 | C16 | H13 | 179.5° | 179.7° |
| C14 | C15 | C16 | C11 | 0.4° | 0.6° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| C15 | C14 | C13 | H10 | 179.7° | 180.0° |
| C14 | C15 | C16 | H13 | 179.5° | 179.8° |
| C11 | C8 | C9 | C7 | 178.0° | 179.5° |
| C11 | C8 | C9 | C10 | 175.6° | 179.7° |
| C8 | C11 | C16 | C15 | 177.4° | 179.7° |
| C11 | C8 | C7 | C6 | 176.9° | 180.0° |
| C8 | C11 | C12 | H9 | 3.5° | 0.1° |
| C8 | C11 | C16 | H13 | 2.5° | 0.0° |
| C11 | C8 | C7 | H14 | 3.1° | 0.5° |
| C16 | C11 | C8 | C9 | 57.0° | 49.5° |
| C11 | C16 | C15 | H13 | 180.0° | 179.7° |
| C16 | C11 | C8 | C7 | 121.0° | 130.0° |
| C16 | C11 | C12 | H9 | 178.6° | 179.8° |
| C11 | C16 | C15 | H12 | 179.6° | 179.7° |
| C8 | C9 | C10 | C5 | 1.4° | 0.6° |
| C9 | C8 | C7 | C6 | 1.2° | 0.5° |
| C8 | C9 | C10 | H8 | 178.6° | 179.5° |
| C9 | C8 | C7 | H14 | 178.8° | 180.0° |
| C10 | C9 | C8 | C7 | 2.4° | 0.8° |
| C9 | C10 | C5 | H8 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.8° | 0.0° |
| C9 | C10 | C5 | C4 | 173.7° | 179.7° |
| C16 | C15 | C14 | H11 | 179.4° | 179.7° |
| C8 | C7 | C6 | H14 | 180.0° | 179.6° |
| C8 | C7 | C6 | C5 | 1.0° | 0.1° |
| C8 | C7 | C6 | H7 | 179.0° | 180.0° |
| C10 | C5 | C6 | C7 | 2.0° | 0.3° |
| C10 | C5 | C6 | C4 | 174.4° | 179.7° |
| C10 | C5 | C4 | N1 | 146.9° | 90.3° |
| C10 | C5 | C4 | H5 | 92.4° | 29.7° |
| C10 | C5 | C4 | H6 | 26.1° | 149.7° |
| C10 | C5 | C6 | H7 | 178.0° | 179.8° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 172.4° | 180.0° |
| C6 | C5 | C4 | N1 | 38.8° | 90.0° |
| C6 | C5 | C4 | H5 | 81.9° | 150.0° |
| C6 | C5 | C4 | H6 | 159.6° | 30.0° |
| C6 | C5 | C10 | H8 | 179.1° | 180.0° |
| C5 | C6 | C7 | H14 | 179.0° | 179.5° |
| C5 | C4 | N1 | H5 | 120.7° | 120.0° |
| C5 | C4 | N1 | H6 | 120.7° | 120.0° |
| C5 | C4 | N1 | C3 | 177.1° | 180.0° |
| C5 | C4 | H5 | H6 | 117.7° | 120.0° |
| C4 | C5 | C6 | H7 | 7.6° | 0.1° |
| C4 | C5 | C10 | H8 | 6.4° | 0.3° |
| C5 | C4 | N1 | H15 | 56.7° | 56.0° |
| C4 | N1 | C3 | H15 | 120.4° | 124.0° |
| C4 | N1 | C3 | C2 | 139.6° | 180.0° |
| C4 | N1 | C3 | H3 | 19.1° | 60.0° |
| C4 | N1 | C3 | H4 | 99.9° | 60.0° |
| N1 | C4 | H5 | H6 | 117.7° | 120.0° |
| N1 | C3 | C2 | H3 | 120.5° | 120.0° |
| N1 | C3 | C2 | H4 | 120.5° | 119.9° |
| N1 | C3 | C2 | C1 | 157.6° | 180.0° |
| N1 | C3 | H3 | H4 | 118.5° | 120.0° |
| C3 | N1 | C4 | H5 | 62.2° | 60.0° |
| C3 | N1 | C4 | H6 | 56.3° | 60.0° |
| N1 | C3 | C2 | H17 | 37.3° | 60.1° |
| N1 | C3 | C2 | H18 | 82.1° | 60.0° |
| C3 | C2 | C1 | H17 | 120.3° | 119.9° |
| C3 | C2 | C1 | H18 | 120.3° | 120.0° |
| C3 | C2 | C1 | N | 170.0° | 180.0° |
| C3 | C2 | C1 | H1 | 49.7° | 59.9° |
| C3 | C2 | C1 | H2 | 69.8° | 60.0° |
| C2 | C3 | H3 | H4 | 118.6° | 120.1° |
| C2 | C3 | N1 | H15 | 100.0° | 56.0° |
| C3 | C2 | H17 | H18 | 119.1° | 120.0° |
| C2 | C1 | N | H1 | 120.3° | 120.1° |
| C2 | C1 | N | H2 | 120.2° | 120.0° |
| C2 | C1 | N | S | 125.9° | 165.0° |
| C2 | C1 | H1 | H2 | 119.2° | 120.0° |
| C1 | C2 | C3 | H3 | 81.9° | 60.0° |
| C1 | C2 | C3 | H4 | 37.2° | 60.1° |
| C1 | C2 | H17 | H18 | 119.2° | 120.0° |
| C2 | C1 | N | H19 | 112.3° | 15.0° |
| C1 | N | S | H19 | 121.8° | 180.0° |
| C1 | N | S | C | 62.5° | 65.0° |
| C1 | N | S | O | 53.4° | 178.9° |
| C1 | N | S | O1 | 178.2° | 51.1° |
| N | C1 | H1 | H2 | 119.3° | 120.0° |
| N | C1 | C2 | H17 | 69.8° | 60.0° |
| N | C1 | C2 | H18 | 49.7° | 60.0° |
| N | S | C | O | 115.2° | 111.6° |
| N | S | C | O1 | 115.1° | 111.5° |
| N | S | O | O1 | 121.3° | 116.7° |
| S | N | C1 | H1 | 5.7° | 45.0° |
| S | N | C1 | H2 | 113.8° | 75.0° |
| N | S | C | H20 | 180.0° | 60.1° |
| N | S | C | H21 | 60.0° | 180.0° |
| N | S | C | H22 | 60.0° | 60.0° |
| C | S | O | O1 | 123.3° | 131.6° |
| C | S | N | H19 | 59.3° | 115.0° |
| S | C | H20 | H21 | 120.0° | 119.9° |
| S | C | H20 | H22 | 120.0° | 120.1° |
| S | C | H21 | H22 | 120.0° | 120.1° |
| O | S | N | H19 | 175.1° | 1.1° |
| O | S | C | H20 | 64.8° | 51.5° |
| O | S | C | H21 | 55.2° | 68.3° |
| O | S | C | H22 | 175.2° | 171.6° |
| O1 | S | N | H19 | 56.5° | 129.0° |
| O1 | S | C | H20 | 64.9° | 171.7° |
| O1 | S | C | H21 | 175.1° | 68.5° |
| O1 | S | C | H22 | 55.1° | 51.6° |
| H1 | C1 | C2 | H17 | 170.0° | 60.0° |
| H1 | C1 | C2 | H18 | 70.6° | 179.9° |
| H1 | C1 | N | H19 | 127.4° | 135.1° |
| H2 | C1 | C2 | H17 | 50.5° | 180.0° |
| H2 | C1 | C2 | H18 | 169.9° | 60.0° |
| H2 | C1 | N | H19 | 7.9° | 105.0° |
| H3 | C3 | N1 | H15 | 139.5° | 176.0° |
| H3 | C3 | C2 | H17 | 157.8° | 59.9° |
| H3 | C3 | C2 | H18 | 38.4° | 180.0° |
| H4 | C3 | N1 | H15 | 20.5° | 64.0° |
| H4 | C3 | C2 | H17 | 83.1° | 180.0° |
| H4 | C3 | C2 | H18 | 157.5° | 59.9° |
| H5 | C4 | N1 | H15 | 177.4° | 176.1° |
| H6 | C4 | N1 | H15 | 64.0° | 64.0° |
| H7 | C6 | C7 | H14 | 1.0° | 0.4° |
| H9 | C12 | C13 | H10 | 1.3° | 0.1° |
| H10 | C13 | C14 | H11 | 0.3° | 0.0° |
| H11 | C14 | C15 | H12 | 0.6° | 0.0° |
| H12 | C15 | C16 | H13 | 0.5° | 0.0° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
