R1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | S17 | doub | 1.42Å | 1.58Å | |
| S17 | O18 | doub | 1.42Å | 1.58Å | |
| S17 | C20 | sing | 1.76Å | 1.81Å | |
| S17 | N14 | sing | 1.66Å | 1.71Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| C20 | C21 | doub | 1.31Å | 1.32Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| N11 | C16 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | O05 | sing | 1.36Å | 1.41Å | |
| O05 | C02 | sing | 1.43Å | 1.34Å | |
| F03 | C02 | sing | 1.40Å | 1.33Å | |
| C02 | F01 | sing | 1.40Å | 1.34Å | |
| C02 | F04 | sing | 1.40Å | 1.34Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | S17 | O18 | 118.6° | 123.2° |
| O19 | S17 | C20 | 107.9° | 106.4° |
| O19 | S17 | N14 | 109.5° | 106.4° |
| O18 | S17 | C20 | 111.5° | 106.4° |
| O18 | S17 | N14 | 105.1° | 106.4° |
| C20 | S17 | N14 | 103.2° | 107.2° |
| S17 | C20 | C21 | 122.8° | 120.0° |
| S17 | C20 | H13 | 118.6° | 120.0° |
| S17 | N14 | C13 | 119.2° | 120.9° |
| S17 | N14 | C15 | 120.7° | 120.8° |
| C12 | C13 | N14 | 104.2° | 108.5° |
| C13 | C12 | N11 | 110.2° | 109.3° |
| C13 | C12 | H3 | 109.3° | 109.5° |
| C13 | C12 | H4 | 109.3° | 109.5° |
| C12 | C13 | H5 | 110.7° | 109.6° |
| C12 | C13 | H6 | 110.8° | 109.7° |
| C13 | N14 | C15 | 114.6° | 118.3° |
| N14 | C13 | H5 | 110.8° | 109.6° |
| N14 | C13 | H6 | 110.8° | 109.6° |
| C12 | N11 | C10 | 112.8° | 111.0° |
| C12 | N11 | C16 | 113.8° | 111.3° |
| N11 | C12 | H3 | 109.3° | 109.5° |
| N11 | C12 | H4 | 109.3° | 109.5° |
| C21 | C20 | H13 | 118.6° | 120.0° |
| C20 | C21 | H14 | 120.0° | 120.0° |
| C20 | C21 | H15 | 120.0° | 120.0° |
| N14 | C15 | C16 | 100.9° | 108.5° |
| N14 | C15 | H7 | 111.6° | 109.6° |
| N14 | C15 | H8 | 111.6° | 109.8° |
| C10 | N11 | C16 | 113.0° | 111.0° |
| N11 | C10 | C09 | 113.1° | 109.5° |
| N11 | C10 | H1 | 108.5° | 109.5° |
| N11 | C10 | H2 | 108.5° | 109.5° |
| N11 | C16 | C15 | 107.6° | 109.4° |
| N11 | C16 | H9 | 110.0° | 109.4° |
| N11 | C16 | H10 | 109.9° | 109.6° |
| C16 | C15 | H7 | 111.6° | 109.6° |
| C16 | C15 | H8 | 111.5° | 109.6° |
| C15 | C16 | H9 | 109.9° | 109.5° |
| C15 | C16 | H10 | 109.9° | 109.5° |
| C10 | C09 | C22 | 119.5° | 120.0° |
| C10 | C09 | C08 | 120.9° | 119.9° |
| C09 | C10 | H1 | 108.6° | 109.5° |
| C09 | C10 | H2 | 108.6° | 109.4° |
| C22 | C09 | C08 | 119.7° | 120.1° |
| C09 | C22 | C23 | 120.5° | 120.1° |
| C09 | C22 | H16 | 119.7° | 119.9° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C09 | C08 | H12 | 120.0° | 120.0° |
| C22 | C23 | C06 | 118.7° | 120.0° |
| C23 | C22 | H16 | 119.7° | 120.0° |
| C22 | C23 | H17 | 120.7° | 120.0° |
| C08 | C07 | C06 | 118.8° | 120.0° |
| C08 | C07 | H11 | 120.6° | 120.1° |
| C07 | C08 | H12 | 120.0° | 120.0° |
| C23 | C06 | C07 | 122.2° | 119.9° |
| C23 | C06 | O05 | 115.4° | 120.1° |
| C06 | C23 | H17 | 120.6° | 120.0° |
| C07 | C06 | O05 | 122.4° | 120.0° |
| C06 | C07 | H11 | 120.6° | 120.0° |
| C06 | O05 | C02 | 121.0° | 117.0° |
| O05 | C02 | F03 | 110.3° | 109.5° |
| O05 | C02 | F01 | 112.2° | 109.5° |
| O05 | C02 | F04 | 110.8° | 109.5° |
| F03 | C02 | F01 | 108.0° | 109.4° |
| F03 | C02 | F04 | 106.8° | 109.4° |
| F01 | C02 | F04 | 108.6° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.8° |
| H7 | C15 | H8 | 109.5° | 109.6° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H14 | C21 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | S17 | O18 | C20 | 126.2° | 122.9° |
| O19 | S17 | O18 | N14 | 122.7° | 123.0° |
| O19 | S17 | C20 | N14 | 115.8° | 113.6° |
| O19 | S17 | N14 | C13 | 55.2° | 156.5° |
| O19 | S17 | C20 | C21 | 68.9° | 1.5° |
| O19 | S17 | N14 | C15 | 152.2° | 23.5° |
| O19 | S17 | C20 | H13 | 111.0° | 178.6° |
| O18 | S17 | C20 | N14 | 112.3° | 113.5° |
| O18 | S17 | N14 | C13 | 73.2° | 23.5° |
| O18 | S17 | C20 | C21 | 159.2° | 131.4° |
| O18 | S17 | N14 | C15 | 79.4° | 156.5° |
| O18 | S17 | C20 | H13 | 20.9° | 48.5° |
| C20 | S17 | N14 | C13 | 169.9° | 90.0° |
| S17 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | S17 | N14 | C15 | 37.5° | 90.0° |
| S17 | C20 | C21 | H14 | 180.0° | 180.0° |
| S17 | C20 | C21 | H15 | 0.0° | 0.1° |
| S17 | N14 | C13 | C12 | 139.4° | 128.8° |
| S17 | N14 | C13 | C15 | 154.2° | 180.0° |
| N14 | S17 | C20 | C21 | 46.9° | 115.0° |
| S17 | N14 | C15 | C16 | 134.2° | 128.8° |
| S17 | N14 | C13 | H5 | 20.3° | 9.1° |
| S17 | N14 | C13 | H6 | 101.5° | 111.5° |
| S17 | N14 | C15 | H7 | 15.5° | 111.5° |
| S17 | N14 | C15 | H8 | 107.3° | 9.0° |
| N14 | S17 | C20 | H13 | 133.1° | 65.0° |
| C12 | C13 | N14 | H5 | 119.1° | 119.7° |
| C12 | C13 | N14 | H6 | 119.2° | 119.8° |
| C13 | C12 | N11 | H3 | 120.1° | 119.9° |
| C13 | C12 | N11 | H4 | 120.1° | 120.0° |
| C12 | C13 | N14 | C15 | 66.4° | 51.2° |
| C13 | C12 | N11 | C10 | 174.5° | 172.8° |
| C13 | C12 | N11 | C16 | 55.0° | 63.1° |
| C13 | C12 | H3 | H4 | 119.6° | 120.0° |
| C12 | C13 | H5 | H6 | 122.4° | 120.5° |
| N14 | C13 | C12 | N11 | 52.1° | 53.9° |
| C13 | N14 | C15 | C16 | 72.1° | 51.2° |
| N14 | C13 | C12 | H3 | 172.2° | 173.8° |
| N14 | C13 | C12 | H4 | 68.0° | 66.2° |
| N14 | C13 | H5 | H6 | 122.4° | 120.5° |
| C13 | N14 | C15 | H7 | 169.3° | 68.5° |
| C13 | N14 | C15 | H8 | 46.5° | 171.0° |
| C12 | N11 | C10 | C16 | 130.9° | 124.3° |
| C12 | N11 | C16 | C15 | 61.2° | 63.0° |
| C12 | N11 | C10 | C09 | 171.4° | 170.0° |
| C12 | N11 | C10 | H1 | 68.0° | 69.9° |
| C12 | N11 | C10 | H2 | 50.9° | 50.0° |
| N11 | C12 | H3 | H4 | 119.7° | 120.1° |
| N11 | C12 | C13 | H5 | 171.3° | 173.5° |
| N11 | C12 | C13 | H6 | 67.0° | 65.9° |
| C12 | N11 | C16 | H9 | 179.1° | 56.9° |
| C12 | N11 | C16 | H10 | 58.5° | 176.9° |
| C20 | C21 | H14 | H15 | 180.0° | 179.9° |
| N14 | C15 | C16 | N11 | 63.7° | 53.8° |
| N14 | C15 | C16 | H7 | 118.6° | 119.7° |
| N14 | C15 | C16 | H8 | 118.6° | 120.0° |
| C15 | N14 | C13 | H5 | 174.4° | 170.9° |
| C15 | N14 | C13 | H6 | 52.7° | 68.6° |
| N14 | C15 | H7 | H8 | 124.0° | 120.7° |
| N14 | C15 | C16 | H9 | 176.6° | 66.1° |
| N14 | C15 | C16 | H10 | 56.0° | 173.8° |
| C10 | N11 | C16 | C15 | 168.4° | 172.8° |
| N11 | C10 | C09 | H1 | 120.5° | 120.1° |
| N11 | C10 | C09 | H2 | 120.5° | 120.0° |
| N11 | C10 | C09 | C22 | 119.7° | 90.0° |
| N11 | C10 | C09 | C08 | 60.5° | 90.0° |
| N11 | C10 | H1 | H2 | 118.3° | 120.0° |
| C10 | N11 | C12 | H3 | 54.5° | 52.8° |
| C10 | N11 | C12 | H4 | 65.3° | 67.3° |
| C10 | N11 | C16 | H9 | 48.7° | 67.3° |
| C10 | N11 | C16 | H10 | 71.9° | 52.7° |
| N11 | C16 | C15 | H9 | 119.7° | 119.9° |
| N11 | C16 | C15 | H10 | 119.7° | 120.1° |
| C16 | N11 | C10 | C09 | 40.5° | 65.7° |
| C16 | N11 | C10 | H1 | 161.1° | 54.4° |
| C16 | N11 | C10 | H2 | 80.0° | 174.4° |
| C16 | N11 | C12 | H3 | 175.1° | 177.0° |
| C16 | N11 | C12 | H4 | 65.1° | 56.9° |
| N11 | C16 | C15 | H7 | 177.7° | 65.9° |
| N11 | C16 | C15 | H8 | 54.9° | 173.7° |
| N11 | C16 | H9 | H10 | 120.9° | 120.1° |
| C16 | C15 | H7 | H8 | 123.9° | 120.3° |
| C15 | C16 | H9 | H10 | 120.9° | 120.1° |
| C10 | C09 | C22 | C08 | 179.7° | 179.9° |
| C10 | C09 | C22 | C23 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C09 | C10 | H1 | H2 | 118.3° | 120.0° |
| C10 | C09 | C08 | H12 | 0.2° | 0.0° |
| C10 | C09 | C22 | H16 | 0.0° | 0.1° |
| C09 | C22 | C23 | H16 | 180.0° | 179.9° |
| C22 | C09 | C08 | C07 | 0.5° | 0.1° |
| C09 | C22 | C23 | C06 | 0.2° | 0.4° |
| C22 | C09 | C10 | H1 | 119.7° | 149.9° |
| C22 | C09 | C10 | H2 | 0.8° | 29.9° |
| C22 | C09 | C08 | H12 | 179.5° | 179.9° |
| C09 | C22 | C23 | H17 | 179.8° | 180.0° |
| C08 | C09 | C22 | C23 | 0.3° | 0.2° |
| C09 | C08 | C07 | H12 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C09 | C10 | H1 | 60.0° | 30.0° |
| C08 | C09 | C10 | H2 | 178.9° | 150.0° |
| C09 | C08 | C07 | H11 | 179.8° | 180.0° |
| C08 | C09 | C22 | H16 | 179.7° | 179.9° |
| C22 | C23 | C06 | H17 | 180.0° | 179.5° |
| C22 | C23 | C06 | C07 | 0.5° | 0.5° |
| C22 | C23 | C06 | O05 | 179.8° | 179.8° |
| C08 | C07 | C06 | C23 | 0.3° | 0.3° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | O05 | 179.5° | 179.9° |
| C23 | C06 | C07 | O05 | 179.2° | 179.7° |
| C23 | C06 | O05 | C02 | 100.1° | 0.3° |
| C23 | C06 | C07 | H11 | 179.6° | 179.7° |
| C06 | C23 | C22 | H16 | 179.8° | 179.6° |
| C07 | C06 | O05 | C02 | 79.1° | 180.0° |
| C06 | C07 | C08 | H12 | 179.8° | 180.0° |
| C07 | C06 | C23 | H17 | 179.4° | 180.0° |
| C06 | O05 | C02 | F03 | 53.8° | 60.0° |
| C06 | O05 | C02 | F01 | 66.7° | 60.0° |
| C06 | O05 | C02 | F04 | 171.8° | 179.9° |
| O05 | C06 | C07 | H11 | 0.5° | 0.1° |
| O05 | C06 | C23 | H17 | 0.2° | 0.3° |
| O05 | C02 | F03 | F01 | 123.0° | 120.0° |
| O05 | C02 | F03 | F04 | 120.4° | 120.0° |
| O05 | C02 | F01 | F04 | 122.8° | 120.1° |
| F03 | C02 | F01 | F04 | 115.4° | 120.0° |
| H3 | C12 | C13 | H5 | 68.7° | 66.5° |
| H3 | C12 | C13 | H6 | 53.1° | 54.1° |
| H4 | C12 | C13 | H5 | 51.1° | 53.5° |
| H4 | C12 | C13 | H6 | 172.8° | 174.1° |
| H7 | C15 | C16 | H9 | 58.0° | 174.2° |
| H7 | C15 | C16 | H10 | 62.6° | 54.1° |
| H8 | C15 | C16 | H9 | 64.8° | 53.8° |
| H8 | C15 | C16 | H10 | 174.7° | 66.2° |
| H11 | C07 | C08 | H12 | 0.2° | 0.0° |
| H13 | C20 | C21 | H14 | 0.0° | 0.1° |
| H13 | C20 | C21 | H15 | 180.0° | 180.0° |
| H16 | C22 | C23 | H17 | 0.2° | 0.1° |
