HIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.33Å | |
| N3 | C3 | sing | 1.35Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
| C | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.46Å | 1.47Å | |
| C7 | S | sing | 1.81Å | 1.78Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| O | C5 | sing | 1.44Å | 1.41Å | |
| O | C6 | sing | 1.44Å | 1.44Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C18 | sing | 1.55Å | 1.52Å | |
| S | C8 | sing | 1.81Å | 1.82Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C17 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.55Å | 1.54Å | |
| C18 | O3 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| N6 | C11 | sing | 1.40Å | 1.39Å | |
| N6 | C10 | sing | 1.35Å | 1.34Å | |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N5 | C9 | sing | 1.47Å | 1.45Å | |
| N5 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O1 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| N | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C3 | 124.1° | 120.8° |
| N | C | N1 | 118.3° | 120.8° |
| C | N | H22 | 109.5° | 120.0° |
| C | N | H23 | 109.5° | 120.0° |
| C3 | N3 | C4 | 103.6° | 109.5° |
| N3 | C3 | C | 132.4° | 134.7° |
| N3 | C3 | C2 | 110.7° | 107.2° |
| N3 | C4 | N4 | 114.1° | 109.9° |
| N3 | C4 | H10 | 122.9° | 125.0° |
| C3 | C | N1 | 117.6° | 118.5° |
| C | C3 | C2 | 116.8° | 118.2° |
| C | N1 | C1 | 118.9° | 121.2° |
| C3 | C2 | N4 | 105.8° | 106.0° |
| C3 | C2 | N2 | 126.7° | 119.1° |
| C4 | N4 | C2 | 105.7° | 107.4° |
| C4 | N4 | C5 | 127.0° | 126.3° |
| N4 | C4 | H10 | 123.0° | 125.0° |
| N1 | C1 | N2 | 128.8° | 122.5° |
| N1 | C1 | H7 | 115.6° | 118.8° |
| N4 | C2 | N2 | 127.4° | 134.9° |
| C2 | N4 | C5 | 126.9° | 126.3° |
| C2 | N2 | C1 | 111.1° | 120.6° |
| N4 | C5 | O | 108.2° | 110.8° |
| N4 | C5 | C18 | 115.2° | 110.7° |
| N4 | C5 | H8 | 109.3° | 110.5° |
| S | C7 | C6 | 111.7° | 109.5° |
| C7 | S | C8 | 102.1° | 103.0° |
| S | C7 | H1 | 108.9° | 109.5° |
| S | C7 | H2 | 108.9° | 109.5° |
| C7 | C6 | O | 107.4° | 109.9° |
| C7 | C6 | C17 | 116.6° | 109.8° |
| C6 | C7 | H1 | 108.9° | 109.5° |
| C6 | C7 | H2 | 108.9° | 109.5° |
| C7 | C6 | H9 | 108.4° | 109.9° |
| N2 | C1 | H7 | 115.6° | 118.8° |
| C5 | O | C6 | 109.6° | 107.0° |
| O | C5 | C18 | 105.4° | 103.5° |
| O | C5 | H8 | 110.0° | 110.6° |
| O | C6 | C17 | 106.5° | 107.3° |
| O | C6 | H9 | 109.6° | 110.1° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | C11 | 119.8° | 119.9° |
| C12 | C13 | H16 | 119.8° | 120.0° |
| C13 | C12 | H17 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C13 | C14 | H15 | 120.1° | 119.9° |
| C14 | C13 | H16 | 119.8° | 120.0° |
| C5 | C18 | C17 | 102.1° | 102.1° |
| C5 | C18 | O3 | 111.0° | 110.9° |
| C18 | C5 | H8 | 108.6° | 110.6° |
| C5 | C18 | H21 | 110.0° | 110.8° |
| S | C8 | C9 | 117.9° | 109.5° |
| S | C8 | H3 | 107.3° | 109.5° |
| S | C8 | H4 | 107.3° | 109.5° |
| C12 | C11 | N6 | 111.4° | 120.1° |
| C12 | C11 | C16 | 119.3° | 119.9° |
| C11 | C12 | H17 | 120.1° | 120.0° |
| C6 | C17 | C18 | 104.1° | 104.2° |
| C6 | C17 | O2 | 110.3° | 110.5° |
| C17 | C6 | H9 | 108.3° | 109.8° |
| C6 | C17 | H19 | 109.0° | 110.5° |
| C8 | C9 | N5 | 104.2° | 109.5° |
| C9 | C8 | H3 | 107.3° | 109.4° |
| C9 | C8 | H4 | 107.3° | 109.4° |
| C8 | C9 | H5 | 110.8° | 109.5° |
| C8 | C9 | H6 | 110.8° | 109.5° |
| C17 | C18 | O3 | 112.3° | 110.9° |
| C18 | C17 | O2 | 113.8° | 110.5° |
| C18 | C17 | H19 | 108.9° | 110.6° |
| C17 | C18 | H21 | 109.7° | 110.9° |
| C18 | O3 | H11 | 109.5° | 114.0° |
| O3 | C18 | H21 | 111.4° | 110.9° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C15 | C14 | H15 | 120.2° | 120.0° |
| O2 | C17 | H19 | 110.4° | 110.4° |
| C17 | O2 | H20 | 109.5° | 114.0° |
| C11 | N6 | C10 | 126.0° | 120.0° |
| N6 | C11 | C16 | 128.2° | 120.1° |
| C11 | N6 | H12 | 117.0° | 120.0° |
| N6 | C10 | N5 | 114.0° | 120.0° |
| N6 | C10 | O1 | 122.1° | 120.0° |
| C10 | N6 | H12 | 117.0° | 120.0° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | H13 | 119.9° | 120.0° |
| C9 | N5 | C10 | 120.8° | 120.0° |
| N5 | C9 | H5 | 110.8° | 109.5° |
| N5 | C9 | H6 | 110.8° | 109.5° |
| C9 | N5 | H18 | 119.6° | 120.0° |
| N5 | C10 | O1 | 123.9° | 120.0° |
| C10 | N5 | H18 | 119.6° | 120.0° |
| C15 | C16 | H13 | 120.0° | 120.0° |
| C16 | C15 | H14 | 119.8° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.4° |
| H22 | N | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C3 | N3 | 0.8° | 0.1° |
| N | C | C3 | N1 | 178.6° | 179.9° |
| N | C | C3 | C2 | 178.7° | 179.9° |
| N | C | N1 | C1 | 179.4° | 180.0° |
| C | N | H22 | H23 | 120.0° | 179.9° |
| N3 | C3 | C | C2 | 177.9° | 180.0° |
| N3 | C3 | C | N1 | 177.8° | 180.0° |
| C3 | N3 | C4 | N4 | 1.7° | 0.0° |
| N3 | C3 | C2 | N4 | 0.6° | 0.0° |
| N3 | C3 | C2 | N2 | 179.2° | 180.0° |
| C3 | N3 | C4 | H10 | 178.3° | 180.0° |
| C4 | N3 | C3 | C | 178.6° | 180.0° |
| C4 | N3 | C3 | C2 | 0.7° | 0.0° |
| N3 | C4 | N4 | H10 | 180.0° | 180.0° |
| N3 | C4 | N4 | C2 | 2.1° | 0.0° |
| N3 | C4 | N4 | C5 | 170.8° | 180.0° |
| C3 | C | N1 | C1 | 0.7° | 0.1° |
| C | C3 | C2 | N4 | 177.7° | 180.0° |
| C | C3 | C2 | N2 | 0.9° | 0.0° |
| C3 | C | N | H22 | 178.6° | 0.1° |
| C3 | C | N | H23 | 58.6° | 180.0° |
| N1 | C | C3 | C2 | 0.0° | 0.0° |
| C | N1 | C1 | N2 | 0.7° | 0.1° |
| C | N1 | C1 | H7 | 179.3° | 180.0° |
| N1 | C | N | H22 | 0.0° | 180.0° |
| N1 | C | N | H23 | 120.0° | 0.1° |
| C3 | C2 | N4 | C4 | 1.5° | 0.0° |
| C3 | C2 | N4 | N2 | 178.6° | 180.0° |
| C3 | C2 | N4 | C5 | 171.4° | 180.0° |
| C3 | C2 | N2 | C1 | 1.0° | 0.1° |
| C4 | N4 | C2 | C5 | 172.9° | 180.0° |
| C4 | N4 | C2 | N2 | 179.8° | 180.0° |
| C4 | N4 | C5 | O | 56.8° | 19.2° |
| C4 | N4 | C5 | C18 | 60.8° | 95.0° |
| C4 | N4 | C5 | H8 | 176.6° | 142.1° |
| N1 | C1 | N2 | C2 | 0.2° | 0.1° |
| N1 | C1 | N2 | H7 | 180.0° | 180.0° |
| N4 | C2 | N2 | C1 | 177.4° | 180.0° |
| C2 | N4 | C5 | O | 114.7° | 160.8° |
| C2 | N4 | C5 | C18 | 127.7° | 85.0° |
| C2 | N4 | C5 | H8 | 5.1° | 37.9° |
| C2 | N4 | C4 | H10 | 177.8° | 180.0° |
| N2 | C2 | N4 | C5 | 7.2° | 0.0° |
| C2 | N2 | C1 | H7 | 179.8° | 180.0° |
| N4 | C5 | O | C18 | 123.8° | 118.6° |
| N4 | C5 | O | H8 | 119.3° | 122.9° |
| N4 | C5 | O | C6 | 155.5° | 158.7° |
| N4 | C5 | C18 | H8 | 122.9° | 122.8° |
| N4 | C5 | C18 | C17 | 154.4° | 155.7° |
| N4 | C5 | C18 | O3 | 85.7° | 86.1° |
| C5 | N4 | C4 | H10 | 9.2° | 0.0° |
| N4 | C5 | C18 | H21 | 38.0° | 37.5° |
| S | C7 | C6 | H1 | 120.3° | 120.0° |
| S | C7 | C6 | H2 | 120.3° | 120.0° |
| S | C7 | C6 | O | 171.1° | 67.2° |
| S | C7 | C6 | C17 | 69.6° | 175.0° |
| C7 | S | C8 | C9 | 102.6° | 180.0° |
| S | C7 | H1 | H2 | 119.0° | 120.0° |
| C7 | S | C8 | H3 | 136.1° | 60.0° |
| C7 | S | C8 | H4 | 18.6° | 60.0° |
| S | C7 | C6 | H9 | 52.8° | 54.1° |
| C7 | C6 | O | C5 | 139.9° | 145.9° |
| C7 | C6 | O | C17 | 125.6° | 119.4° |
| C7 | C6 | O | H9 | 117.6° | 121.2° |
| C6 | C7 | S | C8 | 74.0° | 180.0° |
| C7 | C6 | C17 | H9 | 122.5° | 121.0° |
| C7 | C6 | C17 | C18 | 111.5° | 121.5° |
| C7 | C6 | C17 | O2 | 126.0° | 119.9° |
| C6 | C7 | H1 | H2 | 119.0° | 120.0° |
| C7 | C6 | C17 | H19 | 4.7° | 2.6° |
| O | C5 | C18 | H8 | 117.8° | 118.5° |
| C5 | O | C6 | C17 | 14.4° | 26.5° |
| O | C5 | C18 | C17 | 35.2° | 37.0° |
| O | C5 | C18 | O3 | 155.0° | 155.2° |
| C5 | O | C6 | H9 | 102.5° | 92.9° |
| O | C5 | C18 | H21 | 81.2° | 81.2° |
| C6 | O | C5 | C18 | 31.7° | 40.1° |
| O | C6 | C17 | H9 | 117.8° | 119.6° |
| O | C6 | C17 | C18 | 8.3° | 2.1° |
| O | C6 | C17 | O2 | 114.2° | 120.7° |
| O | C6 | C7 | H1 | 50.8° | 172.8° |
| O | C6 | C7 | H2 | 68.5° | 52.8° |
| C6 | O | C5 | H8 | 85.2° | 78.4° |
| O | C6 | C17 | H19 | 124.4° | 116.8° |
| C12 | C13 | C14 | H16 | 180.0° | 179.5° |
| C13 | C12 | C11 | H17 | 180.0° | 179.4° |
| C12 | C13 | C14 | C15 | 2.6° | 0.3° |
| C13 | C12 | C11 | N6 | 172.8° | 179.7° |
| C13 | C12 | C11 | C16 | 3.8° | 0.6° |
| C12 | C13 | C14 | H15 | 177.3° | 179.8° |
| C14 | C13 | C12 | C11 | 0.8° | 0.6° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H14 | 179.7° | 180.0° |
| C14 | C13 | C12 | H17 | 179.1° | 180.0° |
| C5 | C18 | C17 | C6 | 25.8° | 20.9° |
| C5 | C18 | C17 | O3 | 118.9° | 118.2° |
| C5 | C18 | C17 | H21 | 116.6° | 118.2° |
| C5 | C18 | O3 | H21 | 123.0° | 123.6° |
| C5 | C18 | C17 | O2 | 94.4° | 97.8° |
| C5 | C18 | O3 | H11 | 180.0° | 180.0° |
| C5 | C18 | C17 | H19 | 141.9° | 139.6° |
| S | C8 | C9 | H3 | 121.2° | 120.0° |
| S | C8 | C9 | H4 | 121.2° | 120.0° |
| S | C8 | C9 | N5 | 176.5° | 180.0° |
| C8 | S | C7 | H1 | 46.4° | 60.0° |
| C8 | S | C7 | H2 | 165.7° | 60.0° |
| S | C8 | H3 | H4 | 116.2° | 120.1° |
| S | C8 | C9 | H5 | 57.4° | 60.0° |
| S | C8 | C9 | H6 | 64.3° | 60.0° |
| C12 | C11 | N6 | C16 | 167.7° | 179.7° |
| C12 | C11 | N6 | C10 | 123.8° | 145.2° |
| C12 | C11 | C16 | C15 | 6.7° | 0.3° |
| C12 | C11 | N6 | H12 | 56.3° | 34.9° |
| C12 | C11 | C16 | H13 | 173.3° | 179.7° |
| C11 | C12 | C13 | H16 | 179.1° | 179.9° |
| C6 | C17 | C18 | O2 | 120.1° | 118.7° |
| C6 | C17 | C18 | H19 | 116.2° | 118.7° |
| C6 | C17 | C18 | O3 | 144.7° | 139.1° |
| C6 | C17 | O2 | H19 | 120.5° | 122.5° |
| C17 | C6 | C7 | H1 | 170.1° | 55.0° |
| C17 | C6 | C7 | H2 | 50.8° | 65.0° |
| C6 | C17 | O2 | H20 | 180.0° | 180.0° |
| C6 | C17 | C18 | H21 | 90.9° | 97.3° |
| C8 | C9 | N5 | H5 | 119.1° | 120.0° |
| C8 | C9 | N5 | H6 | 119.1° | 120.0° |
| C8 | C9 | N5 | C10 | 85.6° | 180.0° |
| C9 | C8 | H3 | H4 | 116.2° | 119.9° |
| C8 | C9 | H5 | H6 | 122.4° | 120.0° |
| C8 | C9 | N5 | H18 | 94.4° | 0.0° |
| C17 | C18 | O3 | H21 | 123.5° | 123.7° |
| C18 | C17 | O2 | H19 | 122.9° | 122.7° |
| C17 | C18 | C5 | H8 | 82.7° | 81.5° |
| C18 | C17 | C6 | H9 | 126.1° | 117.6° |
| C17 | C18 | O3 | H11 | 66.5° | 67.3° |
| C18 | C17 | O2 | H20 | 63.4° | 65.2° |
| O3 | C18 | C17 | O2 | 24.6° | 20.4° |
| O3 | C18 | C5 | H8 | 37.2° | 36.7° |
| O3 | C18 | C17 | H19 | 99.1° | 102.2° |
| C14 | C15 | C16 | C11 | 5.0° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | H13 | 175.0° | 180.0° |
| C15 | C14 | C13 | H16 | 177.4° | 179.8° |
| O2 | C17 | C6 | H9 | 3.6° | 1.1° |
| O2 | C17 | C18 | H21 | 149.0° | 144.0° |
| C11 | N6 | C10 | H12 | 180.0° | 180.0° |
| C11 | N6 | C10 | N5 | 179.5° | 175.4° |
| C11 | N6 | C10 | O1 | 2.4° | 4.6° |
| N6 | C11 | C16 | C15 | 173.6° | 180.0° |
| N6 | C11 | C16 | H13 | 6.4° | 0.0° |
| N6 | C11 | C12 | H17 | 7.2° | 0.3° |
| C10 | N6 | C11 | C16 | 44.0° | 35.1° |
| N6 | C10 | N5 | C9 | 164.7° | 180.0° |
| N6 | C10 | N5 | O1 | 178.1° | 180.0° |
| N6 | C10 | N5 | H18 | 15.4° | 0.0° |
| C11 | C16 | C15 | H13 | 180.0° | 180.0° |
| C16 | C11 | N6 | H12 | 136.0° | 144.9° |
| C11 | C16 | C15 | H14 | 175.0° | 180.0° |
| C16 | C11 | C12 | H17 | 176.2° | 180.0° |
| C9 | N5 | C10 | H18 | 180.0° | 180.0° |
| C9 | N5 | C10 | O1 | 13.5° | 0.0° |
| N5 | C9 | C8 | H3 | 62.2° | 60.0° |
| N5 | C9 | C8 | H4 | 55.3° | 60.0° |
| N5 | C9 | H5 | H6 | 122.5° | 120.0° |
| C10 | N5 | C9 | H5 | 155.3° | 60.0° |
| C10 | N5 | C9 | H6 | 33.6° | 60.0° |
| N5 | C10 | N6 | H12 | 0.5° | 4.7° |
| O1 | C10 | N6 | H12 | 177.6° | 175.4° |
| O1 | C10 | N5 | H18 | 166.5° | 180.0° |
| C16 | C15 | C14 | H15 | 179.8° | 179.9° |
| H1 | C7 | C6 | H9 | 67.5° | 65.9° |
| H2 | C7 | C6 | H9 | 173.2° | 174.1° |
| H3 | C8 | C9 | H5 | 178.6° | 60.0° |
| H3 | C8 | C9 | H6 | 56.9° | 180.0° |
| H4 | C8 | C9 | H5 | 63.8° | 180.0° |
| H4 | C8 | C9 | H6 | 174.5° | 60.1° |
| H5 | C9 | N5 | H18 | 24.7° | 120.0° |
| H6 | C9 | N5 | H18 | 146.4° | 120.0° |
| H8 | C5 | C18 | H21 | 160.9° | 160.3° |
| H9 | C6 | C17 | H19 | 117.8° | 123.6° |
| H11 | O3 | C18 | H21 | 57.0° | 56.4° |
| H13 | C16 | C15 | H14 | 5.0° | 0.0° |
| H14 | C15 | C14 | H15 | 0.3° | 0.1° |
| H15 | C14 | C13 | H16 | 2.7° | 0.3° |
| H16 | C13 | C12 | H17 | 0.9° | 0.5° |
| H19 | C17 | O2 | H20 | 59.5° | 57.5° |
| H19 | C17 | C18 | H21 | 25.3° | 21.4° |
