A1JH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C4 | sing | 1.51Å | 1.55Å | |
| O | C4 | doub | 1.21Å | 1.22Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | doub | 1.35Å | 1.37Å | |
| C11 | N2 | sing | 1.37Å | 1.37Å | |
| N2 | C12 | sing | 1.37Å | 1.33Å | |
| N3 | C12 | sing | 1.37Å | 1.37Å | |
| C10 | N3 | sing | 1.40Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.48Å | |
| C13 | C14 | sing | 1.41Å | 1.39Å | |
| C14 | C15 | doub | 1.35Å | 1.38Å | |
| C15 | C16 | sing | 1.41Å | 1.38Å | |
| C16 | CL | sing | 1.74Å | 1.75Å | |
| C17 | C16 | doub | 1.34Å | 1.38Å | |
| C18 | C17 | sing | 1.51Å | 1.39Å | |
| C13 | C18 | sing | 1.52Å | 1.39Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 107.2° | 109.5° |
| C | C1 | C3 | 106.9° | 109.5° |
| C | C1 | C4 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.4° | 109.5° |
| C2 | C1 | C3 | 109.5° | 109.5° |
| C2 | C1 | C4 | 110.7° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C3 | C1 | C4 | 112.8° | 109.5° |
| C1 | C3 | H7 | 109.5° | 109.4° |
| C1 | C3 | H8 | 109.5° | 109.5° |
| C1 | C3 | H9 | 109.5° | 109.4° |
| C1 | C4 | O | 119.0° | 120.0° |
| C1 | C4 | N | 121.5° | 120.0° |
| O | C4 | N | 119.5° | 120.0° |
| C4 | N | C5 | 119.4° | 120.6° |
| C4 | N | C8 | 128.2° | 120.6° |
| N | C5 | C6 | 109.9° | 108.6° |
| C5 | N | C8 | 112.4° | 118.8° |
| N | C5 | H10 | 109.4° | 109.6° |
| N | C5 | H11 | 109.4° | 109.8° |
| C5 | C6 | N1 | 109.8° | 108.7° |
| C5 | C6 | H12 | 109.4° | 109.6° |
| C5 | C6 | H13 | 109.4° | 109.7° |
| C6 | C5 | H10 | 109.4° | 109.6° |
| C6 | C5 | H11 | 109.4° | 109.7° |
| C6 | N1 | C7 | 112.3° | 118.8° |
| C6 | N1 | C9 | 120.7° | 120.6° |
| N1 | C6 | H12 | 109.4° | 109.6° |
| N1 | C6 | H13 | 109.4° | 109.6° |
| N1 | C7 | C8 | 109.8° | 108.7° |
| C7 | N1 | C9 | 127.0° | 120.6° |
| N1 | C7 | H14 | 109.4° | 109.6° |
| N1 | C7 | H15 | 109.4° | 109.6° |
| C7 | C8 | N | 110.3° | 108.6° |
| C8 | C7 | H14 | 109.4° | 109.6° |
| C8 | C7 | H15 | 109.4° | 109.7° |
| C7 | C8 | H16 | 109.2° | 109.6° |
| C7 | C8 | H17 | 109.2° | 109.6° |
| N | C8 | H16 | 109.2° | 109.7° |
| N | C8 | H17 | 109.2° | 109.8° |
| N1 | C9 | O1 | 121.9° | 120.0° |
| N1 | C9 | C10 | 120.1° | 120.0° |
| O1 | C9 | C10 | 118.0° | 120.0° |
| C9 | C10 | C11 | 135.7° | 126.0° |
| C9 | C10 | N3 | 119.2° | 126.0° |
| C10 | C11 | N2 | 111.6° | 108.6° |
| C11 | C10 | N3 | 104.6° | 108.0° |
| C10 | C11 | H18 | 124.2° | 125.8° |
| C11 | N2 | C12 | 105.3° | 108.5° |
| N2 | C11 | H18 | 124.2° | 125.6° |
| C11 | N2 | H23 | 127.3° | 125.8° |
| N2 | C12 | N3 | 110.9° | 107.6° |
| N2 | C12 | C13 | 124.7° | 126.2° |
| C12 | N2 | H23 | 127.3° | 125.7° |
| C12 | N3 | C10 | 107.5° | 107.4° |
| N3 | C12 | C13 | 124.4° | 126.2° |
| C12 | N3 | H | 126.3° | 126.3° |
| C10 | N3 | H | 126.2° | 126.3° |
| C12 | C13 | C14 | 120.0° | 121.1° |
| C12 | C13 | C18 | 121.4° | 121.1° |
| C13 | C14 | C15 | 121.0° | 121.0° |
| C14 | C13 | C18 | 118.5° | 117.8° |
| C13 | C14 | H19 | 119.5° | 119.5° |
| C14 | C15 | C16 | 119.3° | 123.4° |
| C15 | C14 | H19 | 119.5° | 119.5° |
| C14 | C15 | H20 | 120.4° | 118.3° |
| C15 | C16 | CL | 119.3° | 119.0° |
| C15 | C16 | C17 | 121.2° | 122.1° |
| C16 | C15 | H20 | 120.4° | 118.3° |
| CL | C16 | C17 | 119.4° | 119.0° |
| C16 | C17 | C18 | 119.2° | 118.7° |
| C16 | C17 | H21 | 120.4° | 120.6° |
| C17 | C18 | C13 | 120.8° | 117.1° |
| C18 | C17 | H21 | 120.4° | 120.7° |
| C17 | C18 | H22 | 106.6° | 108.1° |
| C17 | C18 | H24 | 106.6° | 107.7° |
| C13 | C18 | H22 | 106.6° | 107.9° |
| C13 | C18 | H24 | 106.6° | 107.9° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.6° |
| H16 | C8 | H17 | 109.5° | 109.6° |
| H22 | C18 | H24 | 109.4° | 107.7° |
| H12 | C6 | H13 | 109.5° | 109.6° |
| H10 | C5 | H11 | 109.4° | 109.6° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 115.7° | 120.0° |
| C | C1 | C2 | C4 | 119.4° | 120.0° |
| C | C1 | C3 | C4 | 120.4° | 120.0° |
| C | C1 | C4 | O | 19.8° | 122.4° |
| C | C1 | C4 | N | 160.7° | 57.6° |
| C | C1 | C2 | H4 | 180.0° | 180.0° |
| C | C1 | C2 | H5 | 60.0° | 60.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C | C1 | C3 | H7 | 180.0° | 55.3° |
| C | C1 | C3 | H8 | 60.0° | 64.7° |
| C | C1 | C3 | H9 | 60.0° | 175.3° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | C4 | 123.7° | 120.1° |
| C2 | C1 | C4 | O | 98.2° | 2.4° |
| C2 | C1 | C4 | N | 81.3° | 177.6° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | C3 | H7 | 64.1° | 175.3° |
| C2 | C1 | C3 | H8 | 55.9° | 55.3° |
| C2 | C1 | C3 | H9 | 175.9° | 64.7° |
| C2 | C1 | C | H1 | 180.0° | 53.4° |
| C2 | C1 | C | H2 | 60.0° | 66.6° |
| C2 | C1 | C | H3 | 60.0° | 173.4° |
| C3 | C1 | C4 | O | 138.8° | 117.7° |
| C3 | C1 | C4 | N | 41.7° | 62.3° |
| C3 | C1 | C2 | H4 | 64.4° | 60.0° |
| C3 | C1 | C2 | H5 | 175.7° | 59.9° |
| C3 | C1 | C2 | H6 | 55.7° | 180.0° |
| C1 | C3 | H7 | H8 | 120.0° | 120.0° |
| C1 | C3 | H7 | H9 | 120.0° | 120.0° |
| C1 | C3 | H8 | H9 | 120.0° | 120.0° |
| C3 | C1 | C | H1 | 62.6° | 173.4° |
| C3 | C1 | C | H2 | 57.3° | 53.4° |
| C3 | C1 | C | H3 | 177.3° | 66.6° |
| C1 | C4 | O | N | 179.5° | 180.0° |
| C1 | C4 | N | C5 | 157.1° | 4.5° |
| C1 | C4 | N | C8 | 25.2° | 175.5° |
| C4 | C1 | C2 | H4 | 60.6° | 60.0° |
| C4 | C1 | C2 | H5 | 59.4° | 180.0° |
| C4 | C1 | C2 | H6 | 179.4° | 60.0° |
| C4 | C1 | C3 | H7 | 59.6° | 64.7° |
| C4 | C1 | C3 | H8 | 179.6° | 175.4° |
| C4 | C1 | C3 | H9 | 60.4° | 55.4° |
| C4 | C1 | C | H1 | 59.9° | 66.6° |
| C4 | C1 | C | H2 | 179.8° | 173.4° |
| C4 | C1 | C | H3 | 60.2° | 53.4° |
| O | C4 | N | C5 | 23.4° | 175.5° |
| O | C4 | N | C8 | 154.3° | 4.5° |
| C4 | N | C5 | C8 | 178.0° | 180.0° |
| C4 | N | C5 | C6 | 121.1° | 124.8° |
| C4 | N | C8 | C7 | 121.3° | 124.8° |
| C4 | N | C8 | H16 | 118.6° | 5.0° |
| C4 | N | C8 | H17 | 1.2° | 115.4° |
| C4 | N | C5 | H10 | 118.8° | 115.5° |
| C4 | N | C5 | H11 | 1.0° | 4.9° |
| N | C5 | C6 | H10 | 120.1° | 119.7° |
| N | C5 | C6 | H11 | 120.1° | 120.0° |
| N | C5 | C6 | N1 | 56.4° | 49.4° |
| C5 | N | C8 | C7 | 56.5° | 55.2° |
| C5 | N | C8 | H16 | 63.6° | 174.9° |
| C5 | N | C8 | H17 | 176.6° | 64.6° |
| N | C5 | C6 | H12 | 176.4° | 169.2° |
| N | C5 | C6 | H13 | 63.7° | 70.4° |
| N | C5 | H10 | H11 | 119.8° | 120.5° |
| C5 | C6 | N1 | H12 | 120.0° | 119.8° |
| C5 | C6 | N1 | H13 | 120.1° | 119.9° |
| C5 | C6 | N1 | C7 | 58.0° | 55.2° |
| C6 | C5 | N | C8 | 56.9° | 55.2° |
| C5 | C6 | N1 | C9 | 120.7° | 124.8° |
| C5 | C6 | H12 | H13 | 119.8° | 120.5° |
| C6 | C5 | H10 | H11 | 119.8° | 120.4° |
| C6 | N1 | C7 | C9 | 178.6° | 180.0° |
| C6 | N1 | C7 | C8 | 57.3° | 55.2° |
| C6 | N1 | C9 | O1 | 5.8° | 5.2° |
| C6 | N1 | C9 | C10 | 172.0° | 174.8° |
| C6 | N1 | C7 | H14 | 177.3° | 175.0° |
| C6 | N1 | C7 | H15 | 62.8° | 64.7° |
| N1 | C6 | H12 | H13 | 119.8° | 120.3° |
| N1 | C6 | C5 | H10 | 63.7° | 70.3° |
| N1 | C6 | C5 | H11 | 176.4° | 169.4° |
| N1 | C7 | C8 | H14 | 120.0° | 119.8° |
| N1 | C7 | C8 | H15 | 120.1° | 119.9° |
| N1 | C7 | C8 | N | 55.2° | 49.4° |
| C7 | N1 | C9 | O1 | 175.6° | 174.8° |
| C7 | N1 | C9 | C10 | 6.5° | 5.2° |
| N1 | C7 | H14 | H15 | 119.8° | 120.4° |
| N1 | C7 | C8 | H16 | 64.9° | 169.2° |
| N1 | C7 | C8 | H17 | 175.3° | 70.5° |
| C7 | N1 | C6 | H12 | 178.0° | 175.0° |
| C7 | N1 | C6 | H13 | 62.1° | 64.7° |
| C7 | C8 | N | H16 | 120.1° | 119.8° |
| C7 | C8 | N | H17 | 120.1° | 119.8° |
| C8 | C7 | N1 | C9 | 121.4° | 124.8° |
| C8 | C7 | H14 | H15 | 119.9° | 120.4° |
| C7 | C8 | H16 | H17 | 119.6° | 120.3° |
| N | C8 | C7 | H14 | 175.2° | 169.2° |
| N | C8 | C7 | H15 | 64.8° | 70.5° |
| N | C8 | H16 | H17 | 119.6° | 120.6° |
| C8 | N | C5 | H10 | 63.1° | 64.5° |
| C8 | N | C5 | H11 | 177.0° | 175.1° |
| N1 | C9 | O1 | C10 | 177.9° | 180.0° |
| N1 | C9 | C10 | C11 | 138.0° | 85.1° |
| N1 | C9 | C10 | N3 | 52.3° | 95.3° |
| C9 | N1 | C7 | H14 | 1.3° | 5.0° |
| C9 | N1 | C7 | H15 | 118.6° | 115.3° |
| C9 | N1 | C6 | H12 | 0.7° | 5.0° |
| C9 | N1 | C6 | H13 | 119.2° | 115.3° |
| O1 | C9 | C10 | C11 | 39.9° | 95.0° |
| O1 | C9 | C10 | N3 | 129.7° | 84.7° |
| C9 | C10 | C11 | N3 | 170.7° | 179.7° |
| C9 | C10 | C11 | N2 | 173.8° | 180.0° |
| C9 | C10 | N3 | C12 | 175.8° | 179.8° |
| C9 | C10 | C11 | H18 | 6.2° | 0.0° |
| C9 | C10 | N3 | H | 4.2° | 0.0° |
| C10 | C11 | N2 | H18 | 180.0° | 180.0° |
| C10 | C11 | N2 | C12 | 1.7° | 0.0° |
| C11 | C10 | N3 | C12 | 3.2° | 0.4° |
| C10 | C11 | N2 | H23 | 178.3° | 179.9° |
| C11 | C10 | N3 | H | 176.8° | 179.7° |
| C11 | N2 | C12 | H23 | 180.0° | 179.9° |
| C11 | N2 | C12 | N3 | 0.5° | 0.3° |
| N2 | C11 | C10 | N3 | 3.1° | 0.3° |
| C11 | N2 | C12 | C13 | 179.6° | 180.0° |
| N2 | C12 | N3 | C13 | 180.0° | 179.8° |
| N2 | C12 | N3 | C10 | 2.4° | 0.4° |
| N2 | C12 | C13 | C14 | 15.3° | 0.0° |
| N2 | C12 | C13 | C18 | 162.7° | 179.7° |
| C12 | N2 | C11 | H18 | 178.3° | 180.0° |
| N2 | C12 | N3 | H | 177.6° | 179.7° |
| C12 | N3 | C10 | H | 180.0° | 179.8° |
| N3 | C12 | C13 | C14 | 164.7° | 179.7° |
| N3 | C12 | C13 | C18 | 17.3° | 0.0° |
| N3 | C12 | N2 | H23 | 179.5° | 179.8° |
| C10 | N3 | C12 | C13 | 177.6° | 179.8° |
| N3 | C10 | C11 | H18 | 176.9° | 179.8° |
| C12 | C13 | C14 | C18 | 178.1° | 179.7° |
| C12 | C13 | C14 | C15 | 179.0° | 180.0° |
| C12 | C13 | C18 | C17 | 179.1° | 179.8° |
| C12 | C13 | C14 | H19 | 1.0° | 0.0° |
| C12 | C13 | C18 | H22 | 57.5° | 58.1° |
| C12 | C13 | C18 | H24 | 59.3° | 58.1° |
| C13 | C12 | N2 | H23 | 0.5° | 0.0° |
| C13 | C12 | N3 | H | 2.4° | 0.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.3° | 0.0° |
| C14 | C13 | C18 | C17 | 1.0° | 0.5° |
| C13 | C14 | C15 | H20 | 178.7° | 180.0° |
| C14 | C13 | C18 | H22 | 120.6° | 121.7° |
| C14 | C13 | C18 | H24 | 122.6° | 122.2° |
| C14 | C15 | C16 | H20 | 180.0° | 180.0° |
| C14 | C15 | C16 | CL | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.0° |
| C15 | C14 | C13 | C18 | 0.9° | 0.2° |
| C15 | C16 | CL | C17 | 178.1° | 180.0° |
| C15 | C16 | C17 | C18 | 1.8° | 0.2° |
| C16 | C15 | C14 | H19 | 178.7° | 180.0° |
| C15 | C16 | C17 | H21 | 178.2° | 180.0° |
| CL | C16 | C17 | C18 | 179.9° | 179.8° |
| CL | C16 | C15 | H20 | 0.2° | 0.0° |
| CL | C16 | C17 | H21 | 0.2° | 0.0° |
| C16 | C17 | C18 | H21 | 180.0° | 179.8° |
| C16 | C17 | C18 | C13 | 1.5° | 0.5° |
| C17 | C16 | C15 | H20 | 178.2° | 180.0° |
| C16 | C17 | C18 | H22 | 120.1° | 121.6° |
| C16 | C17 | C18 | H24 | 123.1° | 122.3° |
| C17 | C18 | C13 | H22 | 121.6° | 122.1° |
| C17 | C18 | C13 | H24 | 121.6° | 121.7° |
| C17 | C18 | H22 | H24 | 114.9° | 116.2° |
| C18 | C13 | C14 | H19 | 179.1° | 179.7° |
| C13 | C18 | C17 | H21 | 178.5° | 179.8° |
| C13 | C18 | H22 | H24 | 114.9° | 116.3° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.1° |
| H14 | C7 | C8 | H16 | 55.1° | 71.0° |
| H14 | C7 | C8 | H17 | 64.7° | 49.3° |
| H15 | C7 | C8 | H16 | 175.0° | 49.3° |
| H15 | C7 | C8 | H17 | 55.3° | 169.6° |
| H18 | C11 | N2 | H23 | 1.7° | 0.1° |
| H19 | C14 | C15 | H20 | 1.3° | 0.1° |
| H21 | C17 | C18 | H22 | 59.8° | 58.2° |
| H21 | C17 | C18 | H24 | 56.9° | 57.9° |
| H12 | C6 | C5 | H10 | 56.3° | 49.5° |
| H12 | C6 | C5 | H11 | 63.5° | 70.8° |
| H13 | C6 | C5 | H10 | 176.2° | 169.9° |
| H13 | C6 | C5 | H11 | 56.4° | 49.6° |
| H1 | C | H2 | H3 | 120.0° | 120.1° |
