R1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | trip | 1.17Å | 1.19Å | |
| C15 | C14 | sing | 1.47Å | 1.46Å | |
| O19 | S17 | doub | 1.42Å | 1.59Å | |
| C14 | O13 | sing | 1.43Å | 1.44Å | |
| O13 | C12 | sing | 1.43Å | 1.44Å | |
| S17 | C20 | sing | 1.76Å | 1.79Å | |
| S17 | O18 | doub | 1.42Å | 1.57Å | |
| S17 | N09 | sing | 1.66Å | 1.72Å | |
| C21 | C20 | doub | 1.31Å | 1.31Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.47Å | 1.48Å | |
| C11 | N06 | sing | 1.47Å | 1.47Å | |
| N09 | C08 | sing | 1.47Å | 1.48Å | |
| N06 | C05 | sing | 1.47Å | 1.47Å | |
| N06 | C07 | sing | 1.47Å | 1.48Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C02 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.41Å | |
| O25 | C26 | sing | 1.43Å | 1.37Å | |
| F28 | C26 | sing | 1.40Å | 1.33Å | |
| C26 | F29 | sing | 1.40Å | 1.34Å | |
| C26 | F27 | sing | 1.40Å | 1.34Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | 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 | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.05Å | 1.06Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 178.2° | 179.9° |
| C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | O13 | 109.5° | 109.5° |
| C15 | C14 | H13 | 109.5° | 109.4° |
| C15 | C14 | H14 | 109.5° | 109.5° |
| O19 | S17 | C20 | 113.8° | 106.4° |
| O19 | S17 | O18 | 116.8° | 123.1° |
| O19 | S17 | N09 | 107.4° | 106.4° |
| C14 | O13 | C12 | 114.3° | 114.0° |
| O13 | C14 | H13 | 109.5° | 109.4° |
| O13 | C14 | H14 | 109.5° | 109.5° |
| O13 | C12 | C11 | 107.9° | 109.5° |
| O13 | C12 | H11 | 109.8° | 109.5° |
| O13 | C12 | H12 | 109.9° | 109.5° |
| C20 | S17 | O18 | 108.6° | 106.4° |
| C20 | S17 | N09 | 100.2° | 107.3° |
| S17 | C20 | C21 | 119.2° | 120.0° |
| S17 | C20 | H16 | 120.4° | 120.0° |
| O18 | S17 | N09 | 108.5° | 106.4° |
| S17 | N09 | C10 | 122.1° | 120.8° |
| S17 | N09 | C08 | 118.8° | 120.9° |
| C21 | C20 | H16 | 120.4° | 120.0° |
| C20 | C21 | H17 | 120.0° | 120.0° |
| C20 | C21 | H18 | 120.0° | 120.0° |
| C12 | C11 | C10 | 113.4° | 109.4° |
| C12 | C11 | N06 | 113.8° | 109.5° |
| C12 | C11 | H10 | 106.2° | 109.5° |
| C11 | C12 | H11 | 109.9° | 109.5° |
| C11 | C12 | H12 | 109.9° | 109.5° |
| C11 | C10 | N09 | 102.5° | 108.5° |
| C10 | C11 | N06 | 109.7° | 109.4° |
| C11 | C10 | H8 | 111.2° | 109.7° |
| C11 | C10 | H9 | 111.2° | 109.6° |
| C10 | C11 | H10 | 106.4° | 109.5° |
| C10 | N09 | C08 | 117.7° | 118.2° |
| N09 | C10 | H8 | 111.2° | 109.7° |
| N09 | C10 | H9 | 111.2° | 109.6° |
| C11 | N06 | C05 | 113.8° | 111.0° |
| C11 | N06 | C07 | 115.2° | 111.2° |
| N06 | C11 | H10 | 106.9° | 109.5° |
| N09 | C08 | C07 | 107.9° | 108.5° |
| N09 | C08 | H6 | 109.9° | 109.7° |
| N09 | C08 | H7 | 109.9° | 109.8° |
| C05 | N06 | C07 | 114.8° | 111.0° |
| N06 | C05 | C04 | 115.6° | 109.5° |
| N06 | C05 | H2 | 107.9° | 109.4° |
| N06 | C05 | H3 | 107.9° | 109.5° |
| N06 | C07 | C08 | 109.5° | 109.4° |
| N06 | C07 | H4 | 109.5° | 109.5° |
| N06 | C07 | H5 | 109.5° | 109.5° |
| C08 | C07 | H4 | 109.5° | 109.5° |
| C08 | C07 | H5 | 109.5° | 109.5° |
| C07 | C08 | H6 | 109.9° | 109.6° |
| C07 | C08 | H7 | 109.9° | 109.6° |
| C05 | C04 | C03 | 120.4° | 119.9° |
| C05 | C04 | C22 | 120.1° | 120.0° |
| C04 | C05 | H2 | 107.9° | 109.5° |
| C04 | C05 | H3 | 107.9° | 109.5° |
| C03 | C04 | C22 | 119.5° | 120.1° |
| C04 | C03 | C02 | 120.1° | 120.0° |
| C04 | C03 | H1 | 119.9° | 120.0° |
| C04 | C22 | C23 | 120.1° | 120.1° |
| C04 | C22 | H19 | 119.9° | 119.9° |
| C03 | C02 | F01 | 119.4° | 120.0° |
| C03 | C02 | C24 | 120.1° | 119.9° |
| C02 | C03 | H1 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 119.9° |
| C23 | C22 | H19 | 120.0° | 120.0° |
| C22 | C23 | H20 | 120.0° | 120.0° |
| F01 | C02 | C24 | 120.5° | 120.1° |
| C02 | C24 | C23 | 120.2° | 119.9° |
| C02 | C24 | O25 | 119.6° | 120.0° |
| C23 | C24 | O25 | 120.2° | 120.1° |
| C24 | C23 | H20 | 120.0° | 120.0° |
| C24 | O25 | C26 | 121.3° | 117.0° |
| O25 | C26 | F28 | 112.8° | 109.5° |
| O25 | C26 | F29 | 113.6° | 109.5° |
| O25 | C26 | F27 | 110.5° | 109.5° |
| F28 | C26 | F29 | 106.2° | 109.4° |
| F28 | C26 | F27 | 106.0° | 109.5° |
| F29 | C26 | F27 | 107.2° | 109.5° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.6° |
| H8 | C10 | H9 | 109.4° | 109.8° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H17 | C21 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | O13 | 141.2° | 57.7° |
| C16 | C15 | C14 | H13 | 21.2° | 177.7° |
| C16 | C15 | C14 | H14 | 98.8° | 62.4° |
| C15 | C14 | O13 | H13 | 120.0° | 120.0° |
| C15 | C14 | O13 | H14 | 120.0° | 120.0° |
| C15 | C14 | O13 | C12 | 40.0° | 180.0° |
| C15 | C14 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15 | 178.9° | 104.2° |
| O19 | S17 | C20 | O18 | 132.1° | 132.9° |
| O19 | S17 | C20 | N09 | 114.3° | 113.5° |
| O19 | S17 | O18 | N09 | 121.5° | 122.9° |
| O19 | S17 | C20 | C21 | 92.2° | 1.4° |
| O19 | S17 | N09 | C10 | 44.6° | 156.5° |
| O19 | S17 | N09 | C08 | 149.2° | 23.6° |
| O19 | S17 | C20 | H16 | 87.8° | 178.6° |
| C14 | O13 | C12 | C11 | 173.9° | 180.0° |
| C14 | O13 | C12 | H11 | 66.4° | 60.0° |
| C14 | O13 | C12 | H12 | 54.1° | 60.0° |
| O13 | C14 | H13 | H14 | 120.0° | 120.0° |
| O13 | C12 | C11 | H11 | 119.7° | 120.1° |
| O13 | C12 | C11 | H12 | 119.8° | 120.0° |
| O13 | C12 | C11 | C10 | 9.3° | 56.6° |
| O13 | C12 | C11 | N06 | 135.6° | 63.3° |
| O13 | C12 | C11 | H10 | 107.1° | 176.7° |
| O13 | C12 | H11 | H12 | 120.7° | 120.0° |
| C12 | O13 | C14 | H13 | 160.0° | 60.0° |
| C12 | O13 | C14 | H14 | 80.0° | 60.0° |
| C20 | S17 | O18 | N09 | 108.1° | 114.2° |
| S17 | C20 | C21 | H16 | 180.0° | 180.0° |
| C20 | S17 | N09 | C10 | 74.5° | 90.0° |
| C20 | S17 | N09 | C08 | 91.7° | 89.9° |
| S17 | C20 | C21 | H17 | 180.0° | 0.0° |
| S17 | C20 | C21 | H18 | 0.0° | 179.9° |
| O18 | S17 | C20 | C21 | 39.8° | 131.5° |
| O18 | S17 | N09 | C10 | 171.7° | 23.6° |
| O18 | S17 | N09 | C08 | 22.0° | 156.5° |
| O18 | S17 | C20 | H16 | 140.2° | 48.6° |
| N09 | S17 | C20 | C21 | 153.5° | 115.0° |
| S17 | N09 | C10 | C11 | 130.3° | 128.9° |
| S17 | N09 | C10 | C08 | 166.4° | 179.9° |
| S17 | N09 | C08 | C07 | 134.2° | 128.8° |
| S17 | N09 | C08 | H6 | 14.5° | 111.5° |
| S17 | N09 | C08 | H7 | 106.0° | 9.1° |
| S17 | N09 | C10 | H8 | 11.4° | 9.1° |
| S17 | N09 | C10 | H9 | 110.9° | 111.5° |
| N09 | S17 | C20 | H16 | 26.5° | 65.0° |
| C20 | C21 | H17 | H18 | 180.0° | 179.9° |
| C12 | C11 | C10 | N06 | 128.4° | 120.0° |
| C12 | C11 | C10 | H10 | 116.3° | 120.0° |
| C12 | C11 | C10 | N09 | 172.0° | 173.8° |
| C12 | C11 | N06 | H10 | 116.9° | 120.0° |
| C12 | C11 | N06 | C05 | 34.8° | 52.8° |
| C12 | C11 | N06 | C07 | 170.4° | 177.0° |
| C12 | C11 | C10 | H8 | 53.1° | 66.5° |
| C12 | C11 | C10 | H9 | 69.1° | 54.2° |
| C11 | C12 | H11 | H12 | 120.7° | 120.0° |
| C11 | C10 | N09 | H8 | 118.9° | 119.7° |
| C11 | C10 | N09 | H9 | 118.9° | 119.6° |
| C10 | C11 | N06 | H10 | 114.9° | 120.0° |
| C11 | C10 | N09 | C08 | 63.4° | 51.2° |
| C10 | C11 | N06 | C05 | 163.0° | 172.8° |
| C10 | C11 | N06 | C07 | 61.4° | 63.1° |
| C11 | C10 | H8 | H9 | 123.2° | 120.5° |
| C10 | C11 | C12 | H11 | 110.5° | 63.4° |
| C10 | C11 | C12 | H12 | 129.1° | 176.6° |
| N09 | C10 | C11 | N06 | 59.6° | 53.8° |
| C10 | N09 | C08 | C07 | 58.9° | 51.2° |
| C10 | N09 | C08 | H6 | 178.7° | 68.5° |
| C10 | N09 | C08 | H7 | 60.8° | 171.0° |
| N09 | C10 | H8 | H9 | 123.3° | 120.5° |
| N09 | C10 | C11 | H10 | 55.7° | 66.2° |
| C11 | N06 | C05 | C07 | 135.8° | 124.3° |
| C11 | N06 | C07 | C08 | 53.7° | 63.1° |
| C11 | N06 | C05 | C04 | 171.8° | 173.7° |
| C11 | N06 | C05 | H2 | 67.4° | 66.4° |
| C11 | N06 | C05 | H3 | 50.9° | 53.6° |
| C11 | N06 | C07 | H4 | 173.7° | 56.9° |
| C11 | N06 | C07 | H5 | 66.3° | 176.9° |
| N06 | C11 | C10 | H8 | 178.5° | 173.5° |
| N06 | C11 | C10 | H9 | 59.3° | 65.8° |
| N06 | C11 | C12 | H11 | 15.8° | 176.6° |
| N06 | C11 | C12 | H12 | 104.7° | 56.7° |
| N09 | C08 | C07 | N06 | 48.0° | 53.9° |
| N09 | C08 | C07 | H6 | 119.8° | 119.8° |
| N09 | C08 | C07 | H7 | 119.8° | 119.9° |
| N09 | C08 | C07 | H4 | 168.0° | 66.1° |
| N09 | C08 | C07 | H5 | 72.0° | 173.9° |
| N09 | C08 | H6 | H7 | 120.8° | 120.6° |
| C08 | N09 | C10 | H8 | 177.8° | 170.9° |
| C08 | N09 | C10 | H9 | 55.5° | 68.4° |
| C05 | N06 | C07 | C08 | 171.1° | 172.7° |
| N06 | C05 | C04 | H2 | 120.9° | 120.0° |
| N06 | C05 | C04 | H3 | 120.9° | 120.0° |
| N06 | C05 | C04 | C03 | 116.5° | 90.0° |
| N06 | C05 | C04 | C22 | 64.5° | 90.0° |
| N06 | C05 | H2 | H3 | 117.2° | 120.0° |
| C05 | N06 | C07 | H4 | 51.1° | 67.3° |
| C05 | N06 | C07 | H5 | 68.9° | 52.7° |
| C05 | N06 | C11 | H10 | 82.1° | 67.2° |
| N06 | C07 | C08 | H4 | 120.0° | 120.0° |
| N06 | C07 | C08 | H5 | 120.0° | 120.0° |
| C07 | N06 | C05 | C04 | 35.9° | 62.0° |
| C07 | N06 | C05 | H2 | 156.8° | 57.9° |
| C07 | N06 | C05 | H3 | 85.0° | 177.9° |
| N06 | C07 | H4 | H5 | 120.0° | 120.0° |
| N06 | C07 | C08 | H6 | 167.8° | 65.9° |
| N06 | C07 | C08 | H7 | 71.7° | 173.7° |
| C07 | N06 | C11 | H10 | 53.5° | 57.0° |
| C08 | C07 | H4 | H5 | 120.0° | 120.1° |
| C07 | C08 | H6 | H7 | 120.7° | 120.3° |
| C05 | C04 | C03 | C22 | 179.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C05 | C04 | C22 | C23 | 180.0° | 180.0° |
| C05 | C04 | C03 | H1 | 0.1° | 0.0° |
| C04 | C05 | H2 | H3 | 117.2° | 120.0° |
| C05 | C04 | C22 | H19 | 0.1° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C22 | C23 | 0.9° | 0.0° |
| C04 | C03 | C02 | F01 | 179.5° | 180.0° |
| C04 | C03 | C02 | C24 | 0.5° | 0.2° |
| C03 | C04 | C05 | H2 | 122.6° | 150.0° |
| C03 | C04 | C05 | H3 | 4.4° | 30.0° |
| C03 | C04 | C22 | H19 | 179.1° | 180.0° |
| C22 | C04 | C03 | C02 | 0.9° | 0.0° |
| C04 | C22 | C23 | H19 | 180.0° | 180.0° |
| C04 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C04 | C03 | H1 | 179.1° | 180.0° |
| C22 | C04 | C05 | H2 | 56.4° | 30.0° |
| C22 | C04 | C05 | H3 | 174.6° | 150.0° |
| C04 | C22 | C23 | H20 | 179.5° | 180.0° |
| C03 | C02 | F01 | C24 | 179.9° | 179.7° |
| C03 | C02 | C24 | C23 | 0.0° | 0.5° |
| C03 | C02 | C24 | O25 | 179.1° | 179.7° |
| C22 | C23 | C24 | C02 | 0.1° | 0.5° |
| C22 | C23 | C24 | H20 | 180.0° | 179.7° |
| C22 | C23 | C24 | O25 | 179.1° | 179.7° |
| F01 | C02 | C24 | C23 | 179.9° | 179.7° |
| F01 | C02 | C24 | O25 | 1.0° | 0.0° |
| F01 | C02 | C03 | H1 | 0.5° | 0.0° |
| C02 | C24 | C23 | O25 | 179.1° | 179.8° |
| C02 | C24 | O25 | C26 | 112.5° | 180.0° |
| C24 | C02 | C03 | H1 | 179.5° | 179.8° |
| C02 | C24 | C23 | H20 | 179.9° | 179.7° |
| C23 | C24 | O25 | C26 | 66.6° | 0.2° |
| C24 | C23 | C22 | H19 | 179.5° | 179.8° |
| C24 | O25 | C26 | F28 | 51.1° | 180.0° |
| C24 | O25 | C26 | F29 | 69.8° | 60.0° |
| C24 | O25 | C26 | F27 | 169.7° | 60.0° |
| O25 | C24 | C23 | H20 | 1.0° | 0.0° |
| O25 | C26 | F28 | F29 | 125.1° | 120.0° |
| O25 | C26 | F28 | F27 | 121.1° | 120.1° |
| O25 | C26 | F29 | F27 | 122.4° | 120.0° |
| F28 | C26 | F29 | F27 | 113.0° | 120.0° |
| H4 | C07 | C08 | H6 | 72.2° | 174.1° |
| H4 | C07 | C08 | H7 | 48.3° | 53.8° |
| H5 | C07 | C08 | H6 | 47.8° | 54.1° |
| H5 | C07 | C08 | H7 | 168.2° | 66.3° |
| H8 | C10 | C11 | H10 | 63.2° | 53.5° |
| H9 | C10 | C11 | H10 | 174.6° | 174.2° |
| H10 | C11 | C12 | H11 | 133.1° | 56.6° |
| H10 | C11 | C12 | H12 | 12.7° | 63.4° |
| H16 | C20 | C21 | H17 | 0.0° | 180.0° |
| H16 | C20 | C21 | H18 | 180.0° | 0.0° |
| H19 | C22 | C23 | H20 | 0.5° | 0.0° |
