A1JFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C13 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | N14 | sing | 1.35Å | 1.34Å | |
| C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | S17 | sing | 1.81Å | 1.77Å | |
| N19 | S17 | sing | 1.66Å | 1.57Å | |
| O18 | S17 | doub | 1.42Å | 1.44Å | |
| S17 | O20 | doub | 1.42Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N19 | H23 | sing | 0.97Å | 1.00Å | |
| N19 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C13 | 114.9° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 104.9° | 109.5° |
| C13 | C2 | C3 | 113.4° | 109.4° |
| C2 | C13 | O21 | 121.2° | 120.0° |
| C2 | C13 | N14 | 118.2° | 119.9° |
| C13 | C2 | H4 | 105.0° | 109.5° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C2 | C3 | C12 | 123.3° | 120.0° |
| C3 | C2 | H4 | 105.0° | 109.4° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C4 | C3 | C12 | 117.6° | 120.0° |
| C3 | C4 | H5 | 119.4° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H5 | 119.4° | 120.0° |
| C4 | C5 | H6 | 119.5° | 119.9° |
| O21 | C13 | N14 | 120.6° | 120.0° |
| C13 | N14 | C15 | 121.8° | 120.0° |
| C13 | N14 | H18 | 119.1° | 120.1° |
| C3 | C12 | C11 | 121.3° | 120.0° |
| C3 | C12 | H17 | 119.4° | 120.0° |
| C5 | C6 | C11 | 118.0° | 120.0° |
| C5 | C6 | C7 | 121.2° | 120.0° |
| C6 | C5 | H6 | 119.5° | 120.0° |
| N14 | C15 | C16 | 110.6° | 109.5° |
| C15 | N14 | H18 | 119.1° | 120.0° |
| N14 | C15 | H19 | 109.2° | 109.5° |
| N14 | C15 | H20 | 109.2° | 109.4° |
| C9 | C8 | C10 | 110.3° | 109.5° |
| C9 | C8 | C7 | 110.9° | 109.5° |
| C9 | C8 | H9 | 108.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C10 | C8 | C7 | 110.3° | 109.5° |
| C10 | C8 | H9 | 108.5° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.5° |
| C8 | C7 | C6 | 116.9° | 109.5° |
| C8 | C7 | H7 | 107.6° | 109.5° |
| C8 | C7 | H8 | 107.6° | 109.5° |
| C7 | C8 | H9 | 108.2° | 109.5° |
| C12 | C11 | C6 | 121.0° | 120.0° |
| C12 | C11 | H16 | 119.5° | 120.0° |
| C11 | C12 | H17 | 119.4° | 120.0° |
| C11 | C6 | C7 | 120.7° | 120.0° |
| C6 | C11 | H16 | 119.5° | 120.0° |
| C6 | C7 | H7 | 107.6° | 109.4° |
| C6 | C7 | H8 | 107.6° | 109.5° |
| C15 | C16 | S17 | 115.3° | 109.4° |
| C16 | C15 | H19 | 109.2° | 109.5° |
| C16 | C15 | H20 | 109.2° | 109.5° |
| C15 | C16 | H21 | 108.0° | 109.5° |
| C15 | C16 | H22 | 108.0° | 109.5° |
| C16 | S17 | N19 | 107.1° | 104.4° |
| C16 | S17 | O18 | 107.2° | 110.6° |
| C16 | S17 | O20 | 105.1° | 110.6° |
| S17 | C16 | H21 | 108.0° | 109.5° |
| S17 | C16 | H22 | 108.0° | 109.5° |
| N19 | S17 | O18 | 109.2° | 104.3° |
| N19 | S17 | O20 | 110.7° | 104.3° |
| S17 | N19 | H23 | 109.5° | 120.0° |
| S17 | N19 | H24 | 109.5° | 120.0° |
| O18 | S17 | O20 | 117.1° | 121.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.4° |
| H13 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.4° | 109.5° |
| H23 | N19 | H24 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C13 | C3 | 131.3° | 120.0° |
| C1 | C2 | C13 | H4 | 114.7° | 120.1° |
| C1 | C2 | C3 | H4 | 113.5° | 120.0° |
| C1 | C2 | C3 | C4 | 54.6° | 59.7° |
| C1 | C2 | C13 | O21 | 146.7° | 120.0° |
| C1 | C2 | C13 | N14 | 32.9° | 60.1° |
| C1 | C2 | C3 | C12 | 120.9° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C13 | C2 | C3 | H4 | 114.1° | 120.0° |
| C13 | C2 | C3 | C4 | 172.9° | 60.3° |
| C2 | C13 | O21 | N14 | 179.7° | 179.9° |
| C13 | C2 | C3 | C12 | 11.5° | 120.1° |
| C2 | C13 | N14 | C15 | 174.2° | 180.0° |
| C13 | C2 | C1 | H1 | 180.0° | 60.0° |
| C13 | C2 | C1 | H2 | 60.0° | 60.0° |
| C13 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C13 | N14 | H18 | 5.8° | 0.0° |
| C2 | C3 | C4 | C12 | 175.8° | 179.6° |
| C2 | C3 | C4 | C5 | 175.5° | 180.0° |
| C3 | C2 | C13 | O21 | 82.0° | 0.0° |
| C3 | C2 | C13 | N14 | 98.3° | 179.9° |
| C2 | C3 | C12 | C11 | 175.2° | 179.8° |
| C3 | C2 | C1 | H1 | 48.3° | 60.0° |
| C3 | C2 | C1 | H2 | 71.7° | 180.0° |
| C3 | C2 | C1 | H3 | 168.4° | 60.0° |
| C2 | C3 | C4 | H5 | 4.5° | 0.1° |
| C2 | C3 | C12 | H17 | 4.7° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C12 | C11 | 0.4° | 0.6° |
| C4 | C3 | C2 | H4 | 58.9° | 179.7° |
| C3 | C4 | C5 | H6 | 179.9° | 179.9° |
| C4 | C3 | C12 | H17 | 179.6° | 179.7° |
| C5 | C4 | C3 | C12 | 0.3° | 0.4° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 176.9° | 180.0° |
| O21 | C13 | N14 | C15 | 6.2° | 0.1° |
| O21 | C13 | C2 | H4 | 32.0° | 119.9° |
| O21 | C13 | N14 | H18 | 173.9° | 179.9° |
| C13 | N14 | C15 | H18 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 121.3° | 180.0° |
| N14 | C13 | C2 | H4 | 147.6° | 60.0° |
| C13 | N14 | C15 | H19 | 1.1° | 60.0° |
| C13 | N14 | C15 | H20 | 118.5° | 60.1° |
| C3 | C12 | C11 | H17 | 180.0° | 179.7° |
| C3 | C12 | C11 | C6 | 0.3° | 0.5° |
| C12 | C3 | C2 | H4 | 125.6° | 0.1° |
| C12 | C3 | C4 | H5 | 179.7° | 179.7° |
| C3 | C12 | C11 | H16 | 179.7° | 179.8° |
| C5 | C6 | C7 | C8 | 34.8° | 90.0° |
| C5 | C6 | C11 | C12 | 0.1° | 0.2° |
| C5 | C6 | C11 | C7 | 176.9° | 179.9° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 86.3° | 150.0° |
| C5 | C6 | C7 | H8 | 155.9° | 30.1° |
| C5 | C6 | C11 | H16 | 179.9° | 179.9° |
| N14 | C15 | C16 | H19 | 120.2° | 120.0° |
| N14 | C15 | C16 | H20 | 120.1° | 119.9° |
| N14 | C15 | C16 | S17 | 169.5° | 180.0° |
| N14 | C15 | H19 | H20 | 119.5° | 120.0° |
| N14 | C15 | C16 | H21 | 48.6° | 60.0° |
| N14 | C15 | C16 | H22 | 69.7° | 60.0° |
| C9 | C8 | C10 | C7 | 122.9° | 120.0° |
| C9 | C8 | C10 | H9 | 118.7° | 120.0° |
| C9 | C8 | C7 | H9 | 118.9° | 120.0° |
| C9 | C8 | C7 | C6 | 106.7° | 65.0° |
| C9 | C8 | C7 | H7 | 132.2° | 55.0° |
| C9 | C8 | C7 | H8 | 14.4° | 175.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| C9 | C8 | C10 | H13 | 180.0° | 180.0° |
| C9 | C8 | C10 | H14 | 60.0° | 60.1° |
| C9 | C8 | C10 | H15 | 60.0° | 60.0° |
| C10 | C8 | C7 | H9 | 118.6° | 120.0° |
| C10 | C8 | C7 | C6 | 130.8° | 175.0° |
| C10 | C8 | C7 | H7 | 9.7° | 65.0° |
| C10 | C8 | C7 | H8 | 108.2° | 55.0° |
| C10 | C8 | C9 | H10 | 180.0° | 60.0° |
| C10 | C8 | C9 | H11 | 60.0° | 180.0° |
| C10 | C8 | C9 | H12 | 60.0° | 60.0° |
| C8 | C10 | H13 | H14 | 120.0° | 120.0° |
| C8 | C10 | H13 | H15 | 120.0° | 120.0° |
| C8 | C10 | H14 | H15 | 120.0° | 120.1° |
| C8 | C7 | C6 | C11 | 148.4° | 90.0° |
| C8 | C7 | C6 | H7 | 121.1° | 120.0° |
| C8 | C7 | C6 | H8 | 121.1° | 120.0° |
| C8 | C7 | H7 | H8 | 116.6° | 120.0° |
| C7 | C8 | C9 | H10 | 57.5° | 180.0° |
| C7 | C8 | C9 | H11 | 62.5° | 60.0° |
| C7 | C8 | C9 | H12 | 177.5° | 60.0° |
| C7 | C8 | C10 | H13 | 57.1° | 60.0° |
| C7 | C8 | C10 | H14 | 177.1° | 180.0° |
| C7 | C8 | C10 | H15 | 62.9° | 60.0° |
| C12 | C11 | C6 | H16 | 180.0° | 179.7° |
| C12 | C11 | C6 | C7 | 177.0° | 179.7° |
| C11 | C6 | C5 | H6 | 180.0° | 180.0° |
| C11 | C6 | C7 | H7 | 90.5° | 30.1° |
| C11 | C6 | C7 | H8 | 27.3° | 150.0° |
| C6 | C11 | C12 | H17 | 179.7° | 179.8° |
| C7 | C6 | C5 | H6 | 3.1° | 0.1° |
| C6 | C7 | H7 | H8 | 116.6° | 119.9° |
| C6 | C7 | C8 | H9 | 12.2° | 55.0° |
| C7 | C6 | C11 | H16 | 3.0° | 0.0° |
| C15 | C16 | S17 | H21 | 120.9° | 120.0° |
| C15 | C16 | S17 | H22 | 120.9° | 120.0° |
| C15 | C16 | S17 | N19 | 53.9° | 180.0° |
| C15 | C16 | S17 | O18 | 63.1° | 68.4° |
| C15 | C16 | S17 | O20 | 171.7° | 68.4° |
| C16 | C15 | N14 | H18 | 58.7° | 0.0° |
| C16 | C15 | H19 | H20 | 119.5° | 120.0° |
| C15 | C16 | H21 | H22 | 117.4° | 120.0° |
| C16 | S17 | N19 | O18 | 115.8° | 116.1° |
| C16 | S17 | N19 | O20 | 114.0° | 116.1° |
| C16 | S17 | O18 | O20 | 117.6° | 131.6° |
| S17 | C16 | C15 | H19 | 70.4° | 60.0° |
| S17 | C16 | C15 | H20 | 49.3° | 60.1° |
| S17 | C16 | H21 | H22 | 117.3° | 120.0° |
| C16 | S17 | N19 | H23 | 180.0° | 0.0° |
| C16 | S17 | N19 | H24 | 60.0° | 180.0° |
| N19 | S17 | O18 | O20 | 126.7° | 116.8° |
| N19 | S17 | C16 | H21 | 66.9° | 60.0° |
| N19 | S17 | C16 | H22 | 174.8° | 60.0° |
| S17 | N19 | H23 | H24 | 120.0° | 180.0° |
| O18 | S17 | C16 | H21 | 176.0° | 51.6° |
| O18 | S17 | C16 | H22 | 57.7° | 171.6° |
| O18 | S17 | N19 | H23 | 64.2° | 116.1° |
| O18 | S17 | N19 | H24 | 55.7° | 63.9° |
| O20 | S17 | C16 | H21 | 50.8° | 171.6° |
| O20 | S17 | C16 | H22 | 67.5° | 51.6° |
| O20 | S17 | N19 | H23 | 66.0° | 116.0° |
| O20 | S17 | N19 | H24 | 174.0° | 64.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 65.3° | 179.9° |
| H2 | C1 | C2 | H4 | 174.7° | 60.1° |
| H3 | C1 | C2 | H4 | 54.8° | 59.9° |
| H5 | C4 | C5 | H6 | 0.1° | 0.0° |
| H7 | C7 | C8 | H9 | 108.9° | 175.0° |
| H8 | C7 | C8 | H9 | 133.2° | 65.0° |
| H9 | C8 | C9 | H10 | 61.3° | 60.0° |
| H9 | C8 | C9 | H11 | 178.8° | 60.0° |
| H9 | C8 | C9 | H12 | 58.7° | 180.0° |
| H9 | C8 | C10 | H13 | 61.3° | 60.0° |
| H9 | C8 | C10 | H14 | 58.7° | 60.0° |
| H9 | C8 | C10 | H15 | 178.7° | 180.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H13 | C10 | H14 | H15 | 120.0° | 119.9° |
| H16 | C11 | C12 | H17 | 0.3° | 0.1° |
| H18 | N14 | C15 | H19 | 178.8° | 120.0° |
| H18 | N14 | C15 | H20 | 61.5° | 119.9° |
| H19 | C15 | C16 | H21 | 168.8° | 180.0° |
| H19 | C15 | C16 | H22 | 50.5° | 60.0° |
| H20 | C15 | C16 | H21 | 71.5° | 59.9° |
| H20 | C15 | C16 | H22 | 170.2° | 180.0° |
