JR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.21Å | 1.18Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C08 | S07 | sing | 1.81Å | 1.82Å | |
| C09 | N11 | sing | 1.35Å | 1.46Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.82Å | |
| N11 | C12 | sing | 1.39Å | 1.46Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | N19 | sing | 1.35Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| C13 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.55Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | C08 | 119.2° | 120.0° |
| O10 | C09 | N11 | 120.6° | 120.0° |
| C09 | C08 | S07 | 108.2° | 109.5° |
| C08 | C09 | N11 | 120.3° | 120.0° |
| C09 | C08 | H6 | 109.8° | 109.5° |
| C09 | C08 | H7 | 109.8° | 109.5° |
| C08 | S07 | C06 | 110.5° | 103.0° |
| S07 | C08 | H6 | 109.8° | 109.5° |
| S07 | C08 | H7 | 109.8° | 109.4° |
| C09 | N11 | C12 | 121.6° | 120.0° |
| C09 | N11 | H19 | 119.2° | 119.9° |
| C22 | C21 | C06 | 119.9° | 120.0° |
| C21 | C22 | C03 | 120.1° | 120.0° |
| C22 | C21 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | 119.9° | 120.0° |
| C21 | C06 | S07 | 119.8° | 120.0° |
| C21 | C06 | C05 | 120.1° | 119.9° |
| C06 | C21 | H17 | 120.0° | 120.0° |
| C22 | C03 | O02 | 120.1° | 120.0° |
| C22 | C03 | C04 | 119.9° | 120.0° |
| C03 | C22 | H18 | 119.9° | 119.9° |
| S07 | C06 | C05 | 120.1° | 120.0° |
| N11 | C12 | C13 | 125.8° | 126.3° |
| N11 | C12 | N19 | 127.1° | 126.2° |
| C12 | N11 | H19 | 119.2° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | H5 | 120.0° | 120.0° |
| C01 | O02 | C03 | 115.1° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C13 | C12 | N19 | 107.1° | 107.5° |
| C12 | C13 | C14 | 143.0° | 142.5° |
| C12 | C13 | C17 | 107.4° | 107.9° |
| C12 | N19 | C20 | 125.1° | 126.0° |
| C12 | N19 | N18 | 110.7° | 107.9° |
| C20 | N19 | N18 | 124.2° | 126.0° |
| N19 | C20 | H14 | 109.5° | 109.5° |
| N19 | C20 | H15 | 109.4° | 109.5° |
| N19 | C20 | H16 | 109.5° | 109.5° |
| C13 | C14 | C15 | 106.4° | 105.2° |
| C14 | C13 | C17 | 109.6° | 109.6° |
| C13 | C14 | H8 | 110.2° | 110.3° |
| C13 | C14 | H9 | 110.2° | 110.3° |
| C14 | C15 | C16 | 104.9° | 102.7° |
| C15 | C14 | H8 | 110.2° | 110.3° |
| C15 | C14 | H9 | 110.2° | 110.3° |
| C14 | C15 | H10 | 110.6° | 110.8° |
| C14 | C15 | H11 | 110.6° | 110.8° |
| C13 | C17 | N18 | 107.8° | 108.2° |
| C13 | C17 | C16 | 108.6° | 109.5° |
| N19 | N18 | C17 | 107.0° | 108.4° |
| O02 | C03 | C04 | 120.0° | 120.0° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C03 | C04 | H4 | 120.0° | 119.9° |
| N18 | C17 | C16 | 143.6° | 142.3° |
| C17 | C16 | C15 | 105.9° | 105.2° |
| C17 | C16 | H12 | 110.3° | 110.3° |
| C17 | C16 | H13 | 110.4° | 110.4° |
| C16 | C15 | H10 | 110.6° | 110.8° |
| C16 | C15 | H11 | 110.6° | 110.9° |
| C15 | C16 | H12 | 110.4° | 110.2° |
| C15 | C16 | H13 | 110.4° | 110.3° |
| C05 | C04 | H4 | 120.0° | 120.0° |
| C04 | C05 | H5 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 110.3° |
| H10 | C15 | H11 | 109.5° | 110.7° |
| H12 | C16 | H13 | 109.5° | 110.3° |
| H14 | C20 | H15 | 109.4° | 109.5° |
| H14 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | C08 | N11 | 179.8° | 180.0° |
| O10 | C09 | C08 | S07 | 123.7° | 0.0° |
| O10 | C09 | N11 | C12 | 0.2° | 4.5° |
| O10 | C09 | C08 | H6 | 3.9° | 120.0° |
| O10 | C09 | C08 | H7 | 116.5° | 120.0° |
| O10 | C09 | N11 | H19 | 179.8° | 175.4° |
| C09 | C08 | S07 | H6 | 119.8° | 120.0° |
| C09 | C08 | S07 | H7 | 119.8° | 120.0° |
| C09 | C08 | S07 | C06 | 73.9° | 180.0° |
| C08 | C09 | N11 | C12 | 179.5° | 175.5° |
| C09 | C08 | H6 | H7 | 120.6° | 120.0° |
| C08 | C09 | N11 | H19 | 0.4° | 4.6° |
| S07 | C08 | C09 | N11 | 56.0° | 180.0° |
| C08 | S07 | C06 | C21 | 54.0° | 0.0° |
| C08 | S07 | C06 | C05 | 125.9° | 180.0° |
| S07 | C08 | H6 | H7 | 120.6° | 120.0° |
| C09 | N11 | C12 | H19 | 180.0° | 179.9° |
| C09 | N11 | C12 | C13 | 47.2° | 26.6° |
| C09 | N11 | C12 | N19 | 132.9° | 153.0° |
| N11 | C09 | C08 | H6 | 175.9° | 60.0° |
| N11 | C09 | C08 | H7 | 63.8° | 60.0° |
| C22 | C21 | C06 | H17 | 180.0° | 179.5° |
| C21 | C22 | C03 | H18 | 180.0° | 179.4° |
| C22 | C21 | C06 | S07 | 179.9° | 179.7° |
| C22 | C21 | C06 | C05 | 0.0° | 0.2° |
| C21 | C22 | C03 | O02 | 180.0° | 179.7° |
| C21 | C22 | C03 | C04 | 0.1° | 0.6° |
| C06 | C21 | C22 | C03 | 0.1° | 0.5° |
| C21 | C06 | S07 | C05 | 179.9° | 180.0° |
| C21 | C06 | C05 | C04 | 0.1° | 0.0° |
| C21 | C06 | C05 | H5 | 179.9° | 180.0° |
| C06 | C21 | C22 | H18 | 179.8° | 179.9° |
| C22 | C03 | O02 | C01 | 21.3° | 0.3° |
| C22 | C03 | O02 | C04 | 179.9° | 179.7° |
| C22 | C03 | C04 | C05 | 0.0° | 0.4° |
| C22 | C03 | C04 | H4 | 179.9° | 179.7° |
| C03 | C22 | C21 | H17 | 179.9° | 179.9° |
| S07 | C06 | C05 | C04 | 180.0° | 180.0° |
| S07 | C06 | C05 | H5 | 0.0° | 0.0° |
| C06 | S07 | C08 | H6 | 46.0° | 59.9° |
| C06 | S07 | C08 | H7 | 166.3° | 60.0° |
| S07 | C06 | C21 | H17 | 0.1° | 0.2° |
| N11 | C12 | C13 | N19 | 179.9° | 179.7° |
| N11 | C12 | N19 | C20 | 0.1° | 0.3° |
| N11 | C12 | C13 | C14 | 0.1° | 0.3° |
| N11 | C12 | C13 | C17 | 180.0° | 179.7° |
| N11 | C12 | N19 | N18 | 179.7° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C06 | C21 | H17 | 180.0° | 179.8° |
| C01 | O02 | C03 | C04 | 158.8° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 119.9° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | N19 | C20 | 179.9° | 180.0° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 166.7° | 162.8° |
| C13 | C12 | N19 | N18 | 0.3° | 0.0° |
| C12 | C13 | C17 | N18 | 0.3° | 0.0° |
| C12 | C13 | C17 | C16 | 179.8° | 180.0° |
| C12 | C13 | C14 | H8 | 73.8° | 78.3° |
| C12 | C13 | C14 | H9 | 47.2° | 43.9° |
| C13 | C12 | N11 | H19 | 132.8° | 153.4° |
| C12 | N19 | C20 | N18 | 179.6° | 180.0° |
| N19 | C12 | C13 | C14 | 180.0° | 180.0° |
| N19 | C12 | C13 | C17 | 0.0° | 0.0° |
| C12 | N19 | N18 | C17 | 0.5° | 0.0° |
| C12 | N19 | C20 | H14 | 179.5° | 95.0° |
| C12 | N19 | C20 | H15 | 59.6° | 145.0° |
| C12 | N19 | C20 | H16 | 60.4° | 25.0° |
| N19 | C12 | N11 | H19 | 47.1° | 27.0° |
| C20 | N19 | N18 | C17 | 179.9° | 180.0° |
| N19 | C20 | H14 | H15 | 120.0° | 120.0° |
| N19 | C20 | H14 | H16 | 120.0° | 120.0° |
| N19 | C20 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | C15 | H8 | 119.5° | 119.0° |
| C13 | C14 | C15 | H9 | 119.5° | 118.9° |
| C14 | C13 | C17 | N18 | 179.7° | 180.0° |
| C14 | C13 | C17 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | C16 | 20.7° | 26.5° |
| C13 | C14 | H8 | H9 | 121.5° | 122.1° |
| C13 | C14 | C15 | H10 | 140.0° | 144.8° |
| C13 | C14 | C15 | H11 | 98.6° | 91.9° |
| C15 | C14 | C13 | C17 | 13.4° | 17.2° |
| C14 | C15 | C16 | C17 | 20.5° | 26.5° |
| C14 | C15 | C16 | H10 | 119.3° | 118.4° |
| C14 | C15 | C16 | H11 | 119.3° | 118.4° |
| C15 | C14 | H8 | H9 | 121.4° | 122.1° |
| C14 | C15 | H10 | H11 | 122.1° | 123.3° |
| C14 | C15 | C16 | H12 | 139.9° | 92.4° |
| C14 | C15 | C16 | H13 | 99.0° | 145.5° |
| C13 | C17 | N18 | N19 | 0.5° | 0.0° |
| C13 | C17 | N18 | C16 | 179.2° | 179.9° |
| C13 | C17 | C16 | C15 | 12.8° | 17.2° |
| C17 | C13 | C14 | H8 | 106.1° | 101.7° |
| C17 | C13 | C14 | H9 | 132.9° | 136.1° |
| C13 | C17 | C16 | H12 | 132.3° | 101.7° |
| C13 | C17 | C16 | H13 | 106.6° | 136.2° |
| N19 | N18 | C17 | C16 | 179.6° | 179.9° |
| N18 | N19 | C20 | H14 | 0.0° | 85.0° |
| N18 | N19 | C20 | H15 | 120.0° | 35.0° |
| N18 | N19 | C20 | H16 | 120.0° | 154.9° |
| O02 | C03 | C04 | C05 | 179.9° | 179.9° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 0.2° | 0.0° |
| O02 | C03 | C22 | H18 | 0.0° | 0.3° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | H5 | 179.8° | 179.9° |
| C04 | C03 | C22 | H18 | 179.9° | 180.0° |
| N18 | C17 | C16 | C15 | 166.4° | 162.9° |
| N18 | C17 | C16 | H12 | 46.9° | 78.2° |
| N18 | C17 | C16 | H13 | 74.2° | 43.9° |
| C17 | C16 | C15 | H12 | 119.4° | 118.9° |
| C17 | C16 | C15 | H13 | 119.4° | 119.0° |
| C17 | C16 | C15 | H10 | 139.8° | 144.8° |
| C17 | C16 | C15 | H11 | 98.8° | 91.9° |
| C17 | C16 | H12 | H13 | 121.6° | 122.2° |
| C16 | C15 | C14 | H8 | 98.8° | 92.5° |
| C16 | C15 | C14 | H9 | 140.2° | 145.4° |
| C16 | C15 | H10 | H11 | 122.1° | 123.4° |
| C15 | C16 | H12 | H13 | 121.7° | 122.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H8 | C14 | C15 | H10 | 20.5° | 25.8° |
| H8 | C14 | C15 | H11 | 141.9° | 149.1° |
| H9 | C14 | C15 | H10 | 100.5° | 96.3° |
| H9 | C14 | C15 | H11 | 20.9° | 27.0° |
| H10 | C15 | C16 | H12 | 100.8° | 25.9° |
| H10 | C15 | C16 | H13 | 20.3° | 96.1° |
| H11 | C15 | C16 | H12 | 20.6° | 149.2° |
| H11 | C15 | C16 | H13 | 141.8° | 27.2° |
| H14 | C20 | H15 | H16 | 120.0° | 120.0° |
| H17 | C21 | C22 | H18 | 0.1° | 0.5° |
