A1IKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.55Å | 1.50Å | |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.51Å | |
| C17 | N4 | sing | 1.47Å | 1.46Å | |
| C20 | N4 | sing | 1.48Å | 1.46Å | |
| N4 | C3 | sing | 1.40Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| O3 | C16 | doub | 1.21Å | 1.24Å | |
| O4 | N3 | sing | 1.42Å | 1.39Å | |
| C7 | N1 | sing | 1.31Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | N3 | sing | 1.35Å | 1.31Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O1 | C10 | doub | 1.22Å | 1.24Å | |
| C9 | C10 | sing | 1.47Å | 1.41Å | |
| C9 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | N2 | sing | 1.35Å | 1.36Å | |
| C11 | O2 | sing | 1.43Å | 1.44Å | |
| N2 | O2 | sing | 1.42Å | 1.42Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 105.0° | 101.7° |
| C19 | C18 | C17 | 105.0° | 103.0° |
| C19 | C18 | H28 | 110.6° | 110.7° |
| C19 | C18 | H29 | 110.6° | 110.9° |
| C18 | C19 | H30 | 110.6° | 111.0° |
| C18 | C19 | H31 | 110.6° | 111.0° |
| C19 | C20 | N4 | 104.1° | 104.8° |
| C19 | C20 | H15 | 110.8° | 110.4° |
| C19 | C20 | H16 | 110.8° | 110.4° |
| C20 | C19 | H30 | 110.6° | 111.0° |
| C20 | C19 | H31 | 110.6° | 111.0° |
| C18 | C17 | N4 | 103.6° | 107.2° |
| C18 | C17 | H13 | 110.9° | 109.9° |
| C18 | C17 | H14 | 110.9° | 110.0° |
| C17 | C18 | H28 | 110.6° | 110.7° |
| C17 | C18 | H29 | 110.6° | 110.7° |
| C17 | N4 | C20 | 112.1° | 108.6° |
| C17 | N4 | C3 | 124.2° | 111.0° |
| N4 | C17 | H13 | 110.9° | 109.9° |
| N4 | C17 | H14 | 110.9° | 109.9° |
| C20 | N4 | C3 | 123.6° | 111.0° |
| N4 | C20 | H15 | 110.8° | 110.3° |
| N4 | C20 | H16 | 110.8° | 110.4° |
| N4 | C3 | C2 | 120.5° | 119.9° |
| N4 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | C1 | 119.5° | 120.1° |
| C3 | C2 | H18 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C2 | C1 | C6 | 120.8° | 119.9° |
| C2 | C1 | H17 | 119.6° | 120.0° |
| C1 | C2 | H18 | 120.2° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C1 | C6 | C5 | 119.3° | 119.9° |
| C1 | C6 | C7 | 121.1° | 120.0° |
| C6 | C1 | H17 | 119.6° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C6 | C7 | N1 | 117.3° | 122.5° |
| C6 | C7 | C8 | 127.9° | 122.5° |
| O3 | C16 | N3 | 122.5° | 120.0° |
| O3 | C16 | C15 | 122.9° | 120.0° |
| O4 | N3 | C16 | 120.9° | 120.0° |
| O4 | N3 | H3 | 119.5° | 120.0° |
| N3 | O4 | H27 | 109.5° | 114.0° |
| N1 | C7 | C8 | 114.7° | 115.1° |
| C7 | N1 | C9 | 111.6° | 116.0° |
| C7 | C8 | S1 | 109.4° | 109.0° |
| C7 | C8 | H7 | 125.3° | 125.5° |
| N3 | C16 | C15 | 114.6° | 120.0° |
| C16 | N3 | H3 | 119.5° | 120.0° |
| C16 | C15 | C14 | 112.9° | 109.5° |
| C16 | C15 | H11 | 108.6° | 109.5° |
| C16 | C15 | H12 | 108.6° | 109.5° |
| N1 | C9 | C10 | 121.3° | 125.3° |
| N1 | C9 | S1 | 110.8° | 109.4° |
| C8 | S1 | C9 | 90.4° | 90.5° |
| S1 | C8 | H7 | 125.3° | 125.5° |
| C15 | C14 | C13 | 115.0° | 109.5° |
| C14 | C15 | H11 | 108.6° | 109.4° |
| C14 | C15 | H12 | 108.6° | 109.5° |
| C15 | C14 | H25 | 108.1° | 109.4° |
| C15 | C14 | H26 | 108.1° | 109.4° |
| C14 | C13 | C12 | 111.7° | 109.5° |
| C14 | C13 | H9 | 108.9° | 109.5° |
| C14 | C13 | H10 | 108.9° | 109.5° |
| C13 | C14 | H25 | 108.1° | 109.5° |
| C13 | C14 | H26 | 108.1° | 109.5° |
| O1 | C10 | C9 | 118.3° | 120.0° |
| O1 | C10 | N2 | 123.3° | 120.0° |
| C10 | C9 | S1 | 127.8° | 125.3° |
| C9 | C10 | N2 | 118.4° | 120.0° |
| C13 | C12 | C11 | 116.6° | 109.5° |
| C12 | C13 | H9 | 108.9° | 109.4° |
| C12 | C13 | H10 | 108.9° | 109.5° |
| C13 | C12 | H23 | 107.7° | 109.5° |
| C13 | C12 | H24 | 107.7° | 109.4° |
| C12 | C11 | O2 | 115.3° | 109.4° |
| C12 | C11 | H21 | 108.0° | 109.5° |
| C12 | C11 | H22 | 108.0° | 109.5° |
| C11 | C12 | H23 | 107.6° | 109.5° |
| C11 | C12 | H24 | 107.7° | 109.5° |
| C10 | N2 | O2 | 127.5° | 120.0° |
| C10 | N2 | H20 | 116.3° | 120.0° |
| C11 | O2 | N2 | 114.4° | 114.0° |
| O2 | C11 | H21 | 108.0° | 109.4° |
| O2 | C11 | H22 | 108.0° | 109.5° |
| O2 | N2 | H20 | 116.2° | 120.0° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.9° |
| H15 | C20 | H16 | 109.4° | 110.4° |
| H21 | C11 | H22 | 109.4° | 109.5° |
| H23 | C12 | H24 | 109.5° | 109.4° |
| H25 | C14 | H26 | 109.5° | 109.5° |
| H28 | C18 | H29 | 109.5° | 110.6° |
| H30 | C19 | H31 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H30 | 119.3° | 118.1° |
| C18 | C19 | C20 | H31 | 119.3° | 118.1° |
| C19 | C18 | C17 | H28 | 119.3° | 118.3° |
| C19 | C18 | C17 | H29 | 119.3° | 118.6° |
| C19 | C18 | C17 | N4 | 27.8° | 22.2° |
| C18 | C19 | C20 | N4 | 23.9° | 37.1° |
| C19 | C18 | C17 | H13 | 146.9° | 141.7° |
| C19 | C18 | C17 | H14 | 91.2° | 97.2° |
| C18 | C19 | C20 | H15 | 143.0° | 155.9° |
| C18 | C19 | C20 | H16 | 95.3° | 81.8° |
| C19 | C18 | H28 | H29 | 122.1° | 123.3° |
| C18 | C19 | H30 | H31 | 122.1° | 123.8° |
| C20 | C19 | C18 | C17 | 32.3° | 35.6° |
| C19 | C20 | N4 | C17 | 6.5° | 24.1° |
| C19 | C20 | N4 | H15 | 119.2° | 118.8° |
| C19 | C20 | N4 | H16 | 119.1° | 118.9° |
| C19 | C20 | N4 | C3 | 174.3° | 146.3° |
| C19 | C20 | H15 | H16 | 122.5° | 122.4° |
| C20 | C19 | C18 | H28 | 87.0° | 82.7° |
| C20 | C19 | C18 | H29 | 151.6° | 154.1° |
| C20 | C19 | H30 | H31 | 122.1° | 123.8° |
| C18 | C17 | N4 | H13 | 119.1° | 119.4° |
| C18 | C17 | N4 | H14 | 119.0° | 119.5° |
| C18 | C17 | N4 | C20 | 13.2° | 1.0° |
| C18 | C17 | N4 | C3 | 166.0° | 123.3° |
| C18 | C17 | H13 | H14 | 122.7° | 121.1° |
| C17 | C18 | H28 | H29 | 122.1° | 123.1° |
| C17 | C18 | C19 | H30 | 87.0° | 82.5° |
| C17 | C18 | C19 | H31 | 151.6° | 153.8° |
| C17 | N4 | C20 | C3 | 179.2° | 122.2° |
| C17 | N4 | C3 | C2 | 4.9° | 126.0° |
| C17 | N4 | C3 | C4 | 174.7° | 53.5° |
| N4 | C17 | H13 | H14 | 122.7° | 121.1° |
| C17 | N4 | C20 | H15 | 125.7° | 142.9° |
| C17 | N4 | C20 | H16 | 112.6° | 94.8° |
| N4 | C17 | C18 | H28 | 91.5° | 96.1° |
| N4 | C17 | C18 | H29 | 147.1° | 140.8° |
| C20 | N4 | C3 | C2 | 176.0° | 113.2° |
| C20 | N4 | C3 | C4 | 4.4° | 67.3° |
| C20 | N4 | C17 | H13 | 132.3° | 118.4° |
| C20 | N4 | C17 | H14 | 105.8° | 120.6° |
| N4 | C20 | H15 | H16 | 122.4° | 122.3° |
| N4 | C20 | C19 | H30 | 95.4° | 81.0° |
| N4 | C20 | C19 | H31 | 143.1° | 155.2° |
| N4 | C3 | C2 | C4 | 179.6° | 179.5° |
| N4 | C3 | C2 | C1 | 179.7° | 180.0° |
| N4 | C3 | C4 | C5 | 179.9° | 180.0° |
| N4 | C3 | C4 | H4 | 0.1° | 0.3° |
| C3 | N4 | C17 | H13 | 46.9° | 3.9° |
| C3 | N4 | C17 | H14 | 75.0° | 117.2° |
| C3 | N4 | C20 | H15 | 55.1° | 94.8° |
| C3 | N4 | C20 | H16 | 66.6° | 27.5° |
| N4 | C3 | C2 | H18 | 0.3° | 0.2° |
| C3 | C2 | C1 | H18 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.7° | 179.8° |
| C3 | C2 | C1 | H17 | 179.8° | 179.8° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C3 | C2 | H18 | 179.9° | 179.7° |
| C2 | C1 | C6 | H17 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C1 | C6 | C5 | C7 | 179.3° | 179.9° |
| C1 | C6 | C7 | N1 | 170.3° | 180.0° |
| C1 | C6 | C7 | C8 | 11.8° | 0.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | H18 | 179.8° | 179.9° |
| C5 | C6 | C7 | N1 | 10.4° | 0.1° |
| C5 | C6 | C7 | C8 | 167.5° | 179.9° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C1 | H17 | 179.8° | 180.0° |
| C6 | C7 | N1 | C8 | 178.2° | 180.0° |
| C6 | C7 | N1 | C9 | 167.4° | 180.0° |
| C6 | C7 | C8 | S1 | 179.1° | 180.0° |
| C7 | C6 | C5 | H5 | 0.7° | 0.1° |
| C6 | C7 | C8 | H7 | 0.9° | 0.0° |
| C7 | C6 | C1 | H17 | 0.5° | 0.1° |
| O3 | C16 | N3 | O4 | 6.6° | 0.0° |
| O3 | C16 | N3 | C15 | 179.8° | 180.0° |
| O3 | C16 | C15 | C14 | 38.7° | 0.0° |
| O3 | C16 | N3 | H3 | 173.4° | 180.0° |
| O3 | C16 | C15 | H11 | 81.8° | 120.0° |
| O3 | C16 | C15 | H12 | 159.2° | 120.0° |
| O4 | N3 | C16 | H3 | 180.0° | 180.0° |
| O4 | N3 | C16 | C15 | 173.6° | 180.0° |
| N1 | C7 | C8 | S1 | 2.9° | 0.0° |
| C7 | N1 | C9 | C10 | 160.6° | 180.0° |
| C7 | N1 | C9 | S1 | 18.9° | 0.0° |
| N1 | C7 | C8 | H7 | 177.1° | 180.0° |
| C8 | C7 | N1 | C9 | 14.4° | 0.0° |
| C7 | C8 | S1 | H7 | 180.0° | 180.0° |
| C7 | C8 | S1 | C9 | 6.5° | 0.1° |
| N3 | C16 | C15 | C14 | 141.5° | 180.0° |
| N3 | C16 | C15 | H11 | 98.0° | 60.0° |
| N3 | C16 | C15 | H12 | 21.0° | 60.0° |
| C16 | N3 | O4 | H27 | 3.1° | 180.0° |
| C16 | C15 | C14 | H11 | 120.5° | 120.0° |
| C16 | C15 | C14 | H12 | 120.5° | 120.1° |
| C16 | C15 | C14 | C13 | 135.8° | 180.0° |
| C15 | C16 | N3 | H3 | 6.4° | 0.0° |
| C16 | C15 | H11 | H12 | 118.4° | 120.0° |
| C16 | C15 | C14 | H25 | 15.0° | 60.0° |
| C16 | C15 | C14 | H26 | 103.4° | 59.9° |
| N1 | C9 | S1 | C8 | 14.7° | 0.1° |
| N1 | C9 | C10 | O1 | 4.7° | 0.0° |
| N1 | C9 | C10 | S1 | 179.4° | 179.9° |
| N1 | C9 | C10 | N2 | 175.7° | 179.9° |
| C8 | S1 | C9 | C10 | 164.7° | 180.0° |
| C15 | C14 | C13 | H25 | 120.8° | 119.9° |
| C15 | C14 | C13 | H26 | 120.8° | 120.0° |
| C15 | C14 | C13 | C12 | 143.4° | 180.0° |
| C15 | C14 | C13 | H9 | 96.2° | 60.1° |
| C15 | C14 | C13 | H10 | 23.1° | 59.9° |
| C14 | C15 | H11 | H12 | 118.5° | 120.0° |
| C15 | C14 | H25 | H26 | 117.5° | 119.9° |
| C14 | C13 | C12 | H9 | 120.4° | 120.0° |
| C14 | C13 | C12 | H10 | 120.3° | 120.0° |
| C14 | C13 | C12 | C11 | 160.8° | 180.0° |
| C14 | C13 | H9 | H10 | 118.9° | 120.0° |
| C13 | C14 | C15 | H11 | 103.7° | 60.0° |
| C13 | C14 | C15 | H12 | 15.4° | 59.9° |
| C14 | C13 | C12 | H23 | 78.1° | 60.0° |
| C14 | C13 | C12 | H24 | 39.8° | 60.0° |
| C13 | C14 | H25 | H26 | 117.5° | 120.1° |
| O1 | C10 | C9 | N2 | 179.6° | 180.0° |
| O1 | C10 | C9 | S1 | 174.7° | 180.0° |
| O1 | C10 | N2 | O2 | 1.9° | 0.0° |
| O1 | C10 | N2 | H20 | 178.1° | 180.0° |
| C9 | C10 | N2 | O2 | 178.5° | 180.0° |
| C9 | C10 | N2 | H20 | 1.5° | 0.0° |
| S1 | C9 | C10 | N2 | 4.9° | 0.0° |
| C9 | S1 | C8 | H7 | 173.5° | 180.0° |
| C13 | C12 | C11 | H23 | 121.1° | 120.0° |
| C13 | C12 | C11 | H24 | 121.0° | 120.0° |
| C13 | C12 | C11 | O2 | 37.9° | 180.0° |
| C12 | C13 | H9 | H10 | 119.0° | 120.0° |
| C13 | C12 | C11 | H21 | 83.0° | 60.1° |
| C13 | C12 | C11 | H22 | 158.7° | 60.0° |
| C13 | C12 | H23 | H24 | 116.8° | 119.9° |
| C12 | C13 | C14 | H25 | 22.6° | 60.0° |
| C12 | C13 | C14 | H26 | 95.8° | 60.0° |
| C12 | C11 | O2 | H21 | 120.9° | 120.0° |
| C12 | C11 | O2 | H22 | 120.9° | 120.0° |
| C12 | C11 | O2 | N2 | 79.6° | 180.0° |
| C11 | C12 | C13 | H9 | 40.5° | 60.0° |
| C11 | C12 | C13 | H10 | 78.9° | 60.0° |
| C12 | C11 | H21 | H22 | 117.4° | 120.1° |
| C11 | C12 | H23 | H24 | 116.7° | 120.0° |
| C10 | N2 | O2 | C11 | 21.1° | 180.0° |
| C10 | N2 | O2 | H20 | 180.0° | 180.0° |
| C11 | O2 | N2 | H20 | 158.9° | 0.0° |
| O2 | C11 | H21 | H22 | 117.3° | 120.0° |
| O2 | C11 | C12 | H23 | 158.9° | 60.0° |
| O2 | C11 | C12 | H24 | 83.1° | 60.0° |
| N2 | O2 | C11 | H21 | 159.6° | 60.0° |
| N2 | O2 | C11 | H22 | 41.3° | 60.0° |
| H3 | N3 | O4 | H27 | 176.9° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H9 | C13 | C12 | H23 | 161.5° | 60.0° |
| H9 | C13 | C12 | H24 | 80.6° | 180.0° |
| H9 | C13 | C14 | H25 | 143.0° | 180.0° |
| H9 | C13 | C14 | H26 | 24.6° | 60.0° |
| H10 | C13 | C12 | H23 | 42.2° | 180.0° |
| H10 | C13 | C12 | H24 | 160.1° | 60.0° |
| H10 | C13 | C14 | H25 | 97.7° | 60.0° |
| H10 | C13 | C14 | H26 | 143.9° | 180.0° |
| H11 | C15 | C14 | H25 | 135.5° | NaN° |
| H11 | C15 | C14 | H26 | 17.1° | 60.1° |
| H12 | C15 | C14 | H25 | 105.4° | 60.0° |
| H12 | C15 | C14 | H26 | 136.2° | 180.0° |
| H13 | C17 | C18 | H28 | 27.6° | 23.3° |
| H13 | C17 | C18 | H29 | 93.9° | 99.7° |
| H14 | C17 | C18 | H28 | 149.5° | 144.4° |
| H14 | C17 | C18 | H29 | 28.0° | 21.4° |
| H15 | C20 | C19 | H30 | 23.8° | 37.8° |
| H15 | C20 | C19 | H31 | 97.7° | 86.0° |
| H16 | C20 | C19 | H30 | 145.4° | 160.1° |
| H16 | C20 | C19 | H31 | 24.0° | 36.3° |
| H17 | C1 | C2 | H18 | 0.2° | 0.0° |
| H21 | C11 | C12 | H23 | 38.1° | 59.9° |
| H21 | C11 | C12 | H24 | 156.0° | 180.0° |
| H22 | C11 | C12 | H23 | 80.2° | 180.0° |
| H22 | C11 | C12 | H24 | 37.7° | 60.0° |
| H28 | C18 | C19 | H30 | 153.7° | 159.1° |
| H28 | C18 | C19 | H31 | 32.3° | 35.4° |
| H29 | C18 | C19 | H30 | 32.3° | 36.0° |
| H29 | C18 | C19 | H31 | 89.2° | 87.8° |
