A1JK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| N25 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| N25 | N24 | doub | 1.29Å | 1.31Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| N24 | N21 | sing | 1.29Å | 1.35Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.35Å | Aromatic |
| N21 | C22 | sing | 1.46Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 115.3° | 109.5° |
| C16 | C17 | C18 | 113.0° | 109.5° |
| C17 | C16 | H20 | 108.0° | 109.5° |
| C17 | C16 | H21 | 108.0° | 109.5° |
| C16 | C17 | H22 | 108.6° | 109.5° |
| C16 | C17 | H23 | 108.6° | 109.5° |
| C16 | C15 | C14 | 112.9° | 109.5° |
| C16 | C15 | H18 | 108.6° | 109.5° |
| C16 | C15 | H19 | 108.6° | 109.5° |
| C15 | C16 | H20 | 108.0° | 109.4° |
| C15 | C16 | H21 | 108.0° | 109.5° |
| C11 | C12 | C13 | 114.8° | 109.5° |
| C12 | C11 | C10 | 113.5° | 109.4° |
| C12 | C11 | H10 | 108.5° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| C11 | C12 | H13 | 108.1° | 109.5° |
| C12 | C13 | C14 | 113.1° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.5° |
| C13 | C12 | H13 | 108.1° | 109.4° |
| C12 | C13 | H14 | 108.6° | 109.5° |
| C12 | C13 | H15 | 108.5° | 109.4° |
| C13 | C14 | C15 | 115.5° | 109.5° |
| C14 | C13 | H14 | 108.5° | 109.5° |
| C14 | C13 | H15 | 108.6° | 109.4° |
| C13 | C14 | H16 | 107.9° | 109.5° |
| C13 | C14 | H17 | 107.9° | 109.5° |
| C15 | C14 | H16 | 107.9° | 109.4° |
| C15 | C14 | H17 | 107.9° | 109.5° |
| C14 | C15 | H18 | 108.6° | 109.4° |
| C14 | C15 | H19 | 108.6° | 109.4° |
| C11 | C10 | C9 | 113.1° | 109.4° |
| C11 | C10 | H8 | 108.5° | 109.4° |
| C11 | C10 | H9 | 108.6° | 109.5° |
| C10 | C11 | H10 | 108.4° | 109.4° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C9 | C8 | 114.4° | 109.4° |
| C10 | C9 | H6 | 108.2° | 109.5° |
| C10 | C9 | H7 | 108.2° | 109.5° |
| C9 | C10 | H8 | 108.6° | 109.5° |
| C9 | C10 | H9 | 108.6° | 109.5° |
| C9 | C8 | C7 | 112.8° | 109.5° |
| C9 | C8 | H4 | 108.6° | 109.4° |
| C9 | C8 | H5 | 108.6° | 109.5° |
| C8 | C9 | H6 | 108.2° | 109.4° |
| C8 | C9 | H7 | 108.2° | 109.5° |
| C8 | C7 | H1 | 109.5° | 109.4° |
| C8 | C7 | H2 | 109.5° | 109.5° |
| C8 | C7 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 108.6° | 109.5° |
| C7 | C8 | H5 | 108.6° | 109.5° |
| C17 | C18 | C19 | 113.3° | 109.5° |
| C18 | C17 | H22 | 108.6° | 109.5° |
| C18 | C17 | H23 | 108.6° | 109.5° |
| C17 | C18 | H24 | 108.5° | 109.5° |
| C17 | C18 | H25 | 108.5° | 109.4° |
| C18 | C19 | N25 | 122.2° | 126.7° |
| C18 | C19 | C20 | 130.3° | 126.8° |
| C19 | C18 | H24 | 108.5° | 109.5° |
| C19 | C18 | H25 | 108.5° | 109.5° |
| C19 | N25 | N24 | 109.5° | 108.9° |
| N25 | C19 | C20 | 107.6° | 106.5° |
| N25 | N24 | N21 | 107.2° | 110.2° |
| C19 | C20 | N21 | 105.7° | 106.2° |
| C19 | C20 | H26 | 127.2° | 126.9° |
| N24 | N21 | C20 | 110.1° | 108.3° |
| N24 | N21 | C22 | 121.3° | 125.9° |
| C20 | N21 | C22 | 128.6° | 125.9° |
| N21 | C20 | H26 | 127.1° | 126.9° |
| N21 | C22 | C23 | 113.3° | 109.5° |
| N21 | C22 | H27 | 108.5° | 109.5° |
| N21 | C22 | H28 | 108.5° | 109.5° |
| C23 | C22 | H27 | 108.5° | 109.5° |
| C23 | C22 | H28 | 108.5° | 109.4° |
| C22 | C23 | H29 | 109.5° | 109.4° |
| C22 | C23 | H30 | 109.5° | 109.5° |
| C22 | C23 | H31 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| H29 | C23 | H31 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H20 | 120.8° | 120.0° |
| C17 | C16 | C15 | H21 | 120.9° | 120.0° |
| C17 | C16 | C15 | C14 | 173.3° | 180.0° |
| C16 | C17 | C18 | H22 | 120.5° | 120.0° |
| C16 | C17 | C18 | H23 | 120.5° | 120.0° |
| C16 | C17 | C18 | C19 | 174.9° | 180.0° |
| C17 | C16 | C15 | H18 | 52.8° | 60.0° |
| C17 | C16 | C15 | H19 | 66.2° | 60.0° |
| C17 | C16 | H20 | H21 | 117.4° | 120.1° |
| C16 | C17 | H22 | H23 | 118.4° | 120.1° |
| C16 | C17 | C18 | H24 | 54.3° | 60.0° |
| C16 | C17 | C18 | H25 | 64.6° | 60.0° |
| C16 | C15 | C14 | C13 | 164.5° | 180.0° |
| C16 | C15 | C14 | H18 | 120.5° | 120.0° |
| C16 | C15 | C14 | H19 | 120.5° | 120.1° |
| C15 | C16 | C17 | C18 | 85.1° | 180.0° |
| C16 | C15 | C14 | H16 | 74.6° | 60.0° |
| C16 | C15 | C14 | H17 | 43.6° | 59.9° |
| C16 | C15 | H18 | H19 | 118.4° | 120.1° |
| C15 | C16 | H20 | H21 | 117.3° | 120.0° |
| C15 | C16 | C17 | H22 | 154.4° | 60.1° |
| C15 | C16 | C17 | H23 | 35.4° | 60.0° |
| C11 | C12 | C13 | H12 | 120.8° | 120.0° |
| C11 | C12 | C13 | H13 | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 170.7° | 180.0° |
| C12 | C11 | C10 | H10 | 120.6° | 120.0° |
| C12 | C11 | C10 | H11 | 120.6° | 120.0° |
| C12 | C11 | C10 | C9 | 64.2° | 180.0° |
| C12 | C11 | C10 | H8 | 175.3° | 60.0° |
| C12 | C11 | C10 | H9 | 56.4° | 60.0° |
| C12 | C11 | H10 | H11 | 118.2° | 120.0° |
| C11 | C12 | H12 | H13 | 117.6° | 120.0° |
| C11 | C12 | C13 | H14 | 50.1° | 60.0° |
| C11 | C12 | C13 | H15 | 68.8° | 60.0° |
| C12 | C13 | C14 | H14 | 120.6° | 120.0° |
| C12 | C13 | C14 | H15 | 120.5° | 120.0° |
| C12 | C13 | C14 | C15 | 169.8° | 180.0° |
| C13 | C12 | C11 | C10 | 159.2° | 180.0° |
| C13 | C12 | C11 | H10 | 38.6° | 60.0° |
| C13 | C12 | C11 | H11 | 80.2° | 60.0° |
| C13 | C12 | H12 | H13 | 117.5° | 120.0° |
| C12 | C13 | H14 | H15 | 118.3° | 120.0° |
| C12 | C13 | C14 | H16 | 48.9° | 60.0° |
| C12 | C13 | C14 | H17 | 69.3° | 60.0° |
| C13 | C14 | C15 | H16 | 120.9° | 120.0° |
| C13 | C14 | C15 | H17 | 120.9° | 120.0° |
| C14 | C13 | C12 | H12 | 68.5° | 60.0° |
| C14 | C13 | C12 | H13 | 49.9° | 60.0° |
| C14 | C13 | H14 | H15 | 118.3° | 120.0° |
| C13 | C14 | H16 | H17 | 117.2° | 120.0° |
| C13 | C14 | C15 | H18 | 75.0° | 60.0° |
| C13 | C14 | C15 | H19 | 44.0° | 60.0° |
| C15 | C14 | C13 | H14 | 69.6° | 60.0° |
| C15 | C14 | C13 | H15 | 49.3° | 60.0° |
| C15 | C14 | H16 | H17 | 117.2° | 120.0° |
| C14 | C15 | H18 | H19 | 118.4° | 119.9° |
| C14 | C15 | C16 | H20 | 65.9° | 60.0° |
| C14 | C15 | C16 | H21 | 52.4° | 60.0° |
| C11 | C10 | C9 | H8 | 120.5° | 120.0° |
| C11 | C10 | C9 | H9 | 120.5° | 120.0° |
| C11 | C10 | C9 | C8 | 174.8° | 180.0° |
| C11 | C10 | C9 | H6 | 64.4° | 60.0° |
| C11 | C10 | C9 | H7 | 54.1° | 60.0° |
| C11 | C10 | H8 | H9 | 118.3° | 120.0° |
| C10 | C11 | H10 | H11 | 118.1° | 120.0° |
| C10 | C11 | C12 | H12 | 38.4° | 60.0° |
| C10 | C11 | C12 | H13 | 80.0° | 60.0° |
| C10 | C9 | C8 | H6 | 120.8° | 120.0° |
| C10 | C9 | C8 | H7 | 120.7° | 120.0° |
| C10 | C9 | C8 | C7 | 173.6° | 180.0° |
| C10 | C9 | C8 | H4 | 53.1° | 60.0° |
| C10 | C9 | C8 | H5 | 65.9° | 60.0° |
| C10 | C9 | H6 | H7 | 117.7° | 120.0° |
| C9 | C10 | H8 | H9 | 118.4° | 120.0° |
| C9 | C10 | C11 | H10 | 56.4° | 60.0° |
| C9 | C10 | C11 | H11 | 175.2° | 60.0° |
| C9 | C8 | C7 | H4 | 120.5° | 120.0° |
| C9 | C8 | C7 | H5 | 120.5° | 120.0° |
| C9 | C8 | C7 | H1 | 180.0° | 60.0° |
| C9 | C8 | C7 | H2 | 60.0° | 60.0° |
| C9 | C8 | C7 | H3 | 60.0° | 180.0° |
| C9 | C8 | H4 | H5 | 118.5° | 120.0° |
| C8 | C9 | H6 | H7 | 117.7° | 120.0° |
| C8 | C9 | C10 | H8 | 54.3° | 60.0° |
| C8 | C9 | C10 | H9 | 64.6° | 60.0° |
| C8 | C7 | H1 | H2 | 120.0° | 120.0° |
| C8 | C7 | H1 | H3 | 120.0° | 120.0° |
| C8 | C7 | H2 | H3 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 118.5° | 120.0° |
| C7 | C8 | C9 | H6 | 65.6° | 60.0° |
| C7 | C8 | C9 | H7 | 52.9° | 60.0° |
| C17 | C18 | C19 | H24 | 120.5° | 120.0° |
| C17 | C18 | C19 | H25 | 120.6° | 120.0° |
| C17 | C18 | C19 | N25 | 98.9° | 55.3° |
| C17 | C18 | C19 | C20 | 81.6° | 125.0° |
| C18 | C17 | C16 | H20 | 154.1° | 60.0° |
| C18 | C17 | C16 | H21 | 35.8° | 60.0° |
| C18 | C17 | H22 | H23 | 118.4° | 120.0° |
| C17 | C18 | H24 | H25 | 118.3° | 120.0° |
| C18 | C19 | N25 | C20 | 179.7° | 179.8° |
| C18 | C19 | N25 | N24 | 179.6° | 179.8° |
| C18 | C19 | C20 | N21 | 179.5° | 180.0° |
| C19 | C18 | C17 | H22 | 64.6° | 60.0° |
| C19 | C18 | C17 | H23 | 54.3° | 60.0° |
| C19 | C18 | H24 | H25 | 118.3° | 120.0° |
| C18 | C19 | C20 | H26 | 0.4° | 0.0° |
| C19 | N25 | N24 | N21 | 0.1° | 0.4° |
| N25 | C19 | C20 | N21 | 0.1° | 0.2° |
| N25 | C19 | C18 | H24 | 140.6° | 175.3° |
| N25 | C19 | C18 | H25 | 21.7° | 64.7° |
| N25 | C19 | C20 | H26 | 180.0° | 179.8° |
| N24 | N25 | C19 | C20 | 0.0° | 0.4° |
| N25 | N24 | N21 | C20 | 0.1° | 0.3° |
| N25 | N24 | N21 | C22 | 178.2° | 179.7° |
| C19 | C20 | N21 | N24 | 0.1° | 0.1° |
| C19 | C20 | N21 | H26 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 178.1° | 180.0° |
| C20 | C19 | C18 | H24 | 39.0° | 5.0° |
| C20 | C19 | C18 | H25 | 157.8° | 115.1° |
| N24 | N21 | C20 | C22 | 178.2° | 180.0° |
| N24 | N21 | C22 | C23 | 42.7° | 55.0° |
| N24 | N21 | C20 | H26 | 179.9° | 180.0° |
| N24 | N21 | C22 | H27 | 163.3° | 175.0° |
| N24 | N21 | C22 | H28 | 77.9° | 65.0° |
| C20 | N21 | C22 | C23 | 139.3° | 125.0° |
| C20 | N21 | C22 | H27 | 18.7° | 5.0° |
| C20 | N21 | C22 | H28 | 100.1° | 115.0° |
| N21 | C22 | C23 | H27 | 120.6° | 120.0° |
| N21 | C22 | C23 | H28 | 120.6° | 120.0° |
| C22 | N21 | C20 | H26 | 1.9° | 0.0° |
| N21 | C22 | H27 | H28 | 118.2° | 120.0° |
| N21 | C22 | C23 | H29 | 180.0° | 60.0° |
| N21 | C22 | C23 | H30 | 60.0° | 60.0° |
| N21 | C22 | C23 | H31 | 60.0° | 180.0° |
| C23 | C22 | H27 | H28 | 118.2° | 120.0° |
| C22 | C23 | H29 | H30 | 120.0° | 120.0° |
| C22 | C23 | H29 | H31 | 120.0° | 120.0° |
| C22 | C23 | H30 | H31 | 120.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H1 | C7 | C8 | H4 | 59.5° | 60.0° |
| H1 | C7 | C8 | H5 | 59.5° | 180.0° |
| H2 | C7 | C8 | H4 | 179.5° | 180.0° |
| H2 | C7 | C8 | H5 | 60.5° | 60.0° |
| H3 | C7 | C8 | H4 | 60.5° | 60.0° |
| H3 | C7 | C8 | H5 | 179.5° | 60.0° |
| H4 | C8 | C9 | H6 | 173.9° | 180.0° |
| H4 | C8 | C9 | H7 | 67.6° | 60.0° |
| H5 | C8 | C9 | H6 | 54.8° | 60.0° |
| H5 | C8 | C9 | H7 | 173.4° | NaN° |
| H6 | C9 | C10 | H8 | 175.1° | 180.0° |
| H6 | C9 | C10 | H9 | 56.1° | 60.0° |
| H7 | C9 | C10 | H8 | 66.4° | 60.0° |
| H7 | C9 | C10 | H9 | 174.6° | 180.0° |
| H8 | C10 | C11 | H10 | 64.1° | 180.0° |
| H8 | C10 | C11 | H11 | 54.7° | 60.0° |
| H9 | C10 | C11 | H10 | 177.0° | 60.0° |
| H9 | C10 | C11 | H11 | 64.3° | NaN° |
| H10 | C11 | C12 | H12 | 82.2° | 180.0° |
| H10 | C11 | C12 | H13 | 159.4° | 60.0° |
| H11 | C11 | C12 | H12 | 159.0° | 60.0° |
| H11 | C11 | C12 | H13 | 40.6° | 180.0° |
| H12 | C12 | C13 | H14 | 170.9° | 180.0° |
| H12 | C12 | C13 | H15 | 52.0° | 60.0° |
| H13 | C12 | C13 | H14 | 70.6° | 60.0° |
| H13 | C12 | C13 | H15 | 170.4° | NaN° |
| H14 | C13 | C14 | H16 | 169.5° | 180.0° |
| H14 | C13 | C14 | H17 | 51.3° | 60.0° |
| H15 | C13 | C14 | H16 | 71.6° | 60.0° |
| H15 | C13 | C14 | H17 | 170.2° | 180.0° |
| H16 | C14 | C15 | H18 | 45.9° | 180.0° |
| H16 | C14 | C15 | H19 | 164.9° | 60.1° |
| H17 | C14 | C15 | H18 | 164.2° | 60.0° |
| H17 | C14 | C15 | H19 | 76.9° | 180.0° |
| H18 | C15 | C16 | H20 | 173.6° | 180.0° |
| H18 | C15 | C16 | H21 | 68.1° | 60.0° |
| H19 | C15 | C16 | H20 | 54.6° | 60.0° |
| H19 | C15 | C16 | H21 | 172.9° | 180.0° |
| H20 | C16 | C17 | H22 | 33.6° | 180.0° |
| H20 | C16 | C17 | H23 | 85.4° | 60.0° |
| H21 | C16 | C17 | H22 | 84.7° | 60.0° |
| H21 | C16 | C17 | H23 | 156.3° | NaN° |
| H22 | C17 | C18 | H24 | 174.8° | NaN° |
| H22 | C17 | C18 | H25 | 56.0° | 60.0° |
| H23 | C17 | C18 | H24 | 66.2° | 60.0° |
| H23 | C17 | C18 | H25 | 174.9° | 180.0° |
| H27 | C22 | C23 | H29 | 59.4° | 60.1° |
| H27 | C22 | C23 | H30 | 179.4° | 180.0° |
| H27 | C22 | C23 | H31 | 60.6° | 60.0° |
| H28 | C22 | C23 | H29 | 59.5° | 180.0° |
| H28 | C22 | C23 | H30 | 60.6° | 60.0° |
| H28 | C22 | C23 | H31 | 179.5° | 60.0° |
| H29 | C23 | H30 | H31 | 120.0° | 120.0° |
