ROK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | S2 | doub | 1.43Å | 1.43Å | |
| S2 | O6 | doub | 1.43Å | 1.43Å | |
| S2 | N5 | sing | 1.51Å | 1.51Å | |
| S2 | C1 | sing | 1.60Å | 1.60Å | |
| N5 | C10 | sing | 1.33Å | 1.33Å | |
| C10 | O13 | doub | 1.33Å | 1.33Å | |
| C10 | N12 | sing | 1.34Å | 1.34Å | |
| N12 | C15 | sing | 1.45Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | S17 | sing | 1.80Å | 1.80Å | |
| C1 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N14 | sing | 1.36Å | 1.36Å | |
| C11 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | H5 | sing | 1.00Å | 1.00Å | |
| N12 | H12 | sing | 1.00Å | 1.00Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| S17 | H17 | sing | 1.30Å | 1.30Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 1.00Å | 1.00Å | |
| N14 | H142 | sing | 1.00Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | S2 | O6 | 109.2° | 109.2° |
| O7 | S2 | N5 | 110.9° | 110.9° |
| O7 | S2 | C1 | 111.0° | 111.0° |
| O6 | S2 | N5 | 108.4° | 108.4° |
| O6 | S2 | C1 | 110.1° | 110.1° |
| N5 | S2 | C1 | 107.1° | 107.1° |
| S2 | N5 | C10 | 126.1° | 126.1° |
| S2 | N5 | H5 | 117.0° | 117.0° |
| S2 | C1 | C4 | 119.1° | 119.1° |
| S2 | C1 | C3 | 121.7° | 121.7° |
| N5 | C10 | O13 | 122.0° | 122.0° |
| N5 | C10 | N12 | 116.2° | 116.2° |
| C10 | N5 | H5 | 116.9° | 116.9° |
| O13 | C10 | N12 | 121.8° | 121.8° |
| C10 | N12 | C15 | 122.4° | 122.4° |
| C10 | N12 | H12 | 118.8° | 118.8° |
| N12 | C15 | C16 | 102.8° | 102.8° |
| C15 | N12 | H12 | 118.8° | 118.8° |
| N12 | C15 | H151 | 111.8° | 111.8° |
| N12 | C15 | H152 | 113.2° | 113.2° |
| C15 | C16 | S17 | 104.2° | 104.2° |
| C16 | C15 | H151 | 111.8° | 111.8° |
| C16 | C15 | H152 | 113.1° | 113.1° |
| C15 | C16 | H161 | 111.2° | 111.3° |
| C15 | C16 | H162 | 112.4° | 112.4° |
| S17 | C16 | H161 | 111.3° | 111.3° |
| S17 | C16 | H162 | 112.4° | 112.4° |
| C16 | S17 | H17 | 109.5° | 109.5° |
| C4 | C1 | C3 | 119.1° | 119.1° |
| C1 | C4 | C9 | 120.6° | 120.6° |
| C1 | C4 | H4 | 119.7° | 119.7° |
| C1 | C3 | C8 | 120.8° | 120.8° |
| C1 | C3 | H3 | 119.6° | 119.6° |
| C4 | C9 | C11 | 120.0° | 120.0° |
| C9 | C4 | H4 | 119.7° | 119.7° |
| C4 | C9 | H9 | 120.0° | 120.0° |
| C9 | C11 | N14 | 118.9° | 118.9° |
| C9 | C11 | C8 | 120.1° | 120.1° |
| C11 | C9 | H9 | 120.0° | 120.0° |
| N14 | C11 | C8 | 121.0° | 121.0° |
| C11 | N14 | H141 | 109.5° | 109.5° |
| C11 | N14 | H142 | 109.5° | 109.5° |
| C11 | C8 | C3 | 119.4° | 119.4° |
| C11 | C8 | H8 | 120.3° | 120.3° |
| C8 | C3 | H3 | 119.6° | 119.6° |
| C3 | C8 | H8 | 120.3° | 120.3° |
| H151 | C15 | H152 | 104.4° | 104.4° |
| H161 | C16 | H162 | 105.5° | 105.4° |
| H141 | N14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | S2 | O6 | N5 | 121.0° | 121.0° |
| O7 | S2 | O6 | C1 | 122.1° | 122.1° |
| O7 | S2 | N5 | C1 | 121.3° | 121.3° |
| O7 | S2 | N5 | C10 | 47.3° | 47.3° |
| O7 | S2 | C1 | C4 | 156.6° | 156.6° |
| O7 | S2 | C1 | C3 | 23.9° | 23.9° |
| O7 | S2 | N5 | H5 | 132.7° | 132.7° |
| O6 | S2 | N5 | C1 | 118.8° | 118.8° |
| O6 | S2 | N5 | C10 | 167.2° | 167.2° |
| O6 | S2 | C1 | C4 | 35.6° | 35.6° |
| O6 | S2 | C1 | C3 | 144.9° | 144.9° |
| O6 | S2 | N5 | H5 | 12.8° | 12.8° |
| S2 | N5 | C10 | H5 | 180.0° | 180.0° |
| S2 | N5 | C10 | O13 | 2.6° | 2.6° |
| S2 | N5 | C10 | N12 | 177.9° | 177.9° |
| N5 | S2 | C1 | C4 | 82.2° | 82.2° |
| N5 | S2 | C1 | C3 | 97.4° | 97.4° |
| C1 | S2 | N5 | C10 | 74.0° | 74.0° |
| S2 | C1 | C4 | C3 | 179.5° | 179.5° |
| S2 | C1 | C4 | C9 | 179.8° | 179.8° |
| S2 | C1 | C3 | C8 | 179.8° | 179.8° |
| C1 | S2 | N5 | H5 | 106.0° | 106.0° |
| S2 | C1 | C4 | H4 | 0.2° | 0.2° |
| S2 | C1 | C3 | H3 | 0.2° | 0.2° |
| N5 | C10 | O13 | N12 | 179.4° | 179.4° |
| N5 | C10 | N12 | C15 | 180.0° | 180.0° |
| N5 | C10 | N12 | H12 | 0.1° | 0.1° |
| O13 | C10 | N12 | C15 | 0.5° | 0.5° |
| O13 | C10 | N5 | H5 | 177.3° | 177.3° |
| O13 | C10 | N12 | H12 | 179.5° | 179.5° |
| C10 | N12 | C15 | H12 | 180.0° | 180.0° |
| C10 | N12 | C15 | C16 | 124.5° | 124.5° |
| N12 | C10 | N5 | H5 | 2.1° | 2.1° |
| C10 | N12 | C15 | H151 | 4.5° | 4.5° |
| C10 | N12 | C15 | H152 | 113.1° | 113.1° |
| N12 | C15 | C16 | H151 | 120.0° | 120.0° |
| N12 | C15 | C16 | H152 | 122.4° | 122.4° |
| N12 | C15 | C16 | S17 | 106.7° | 106.7° |
| N12 | C15 | H151 | H152 | 122.7° | 122.7° |
| N12 | C15 | C16 | H161 | 133.3° | 133.3° |
| N12 | C15 | C16 | H162 | 15.3° | 15.3° |
| C15 | C16 | S17 | H161 | 120.0° | 120.0° |
| C15 | C16 | S17 | H162 | 122.0° | 122.0° |
| C16 | C15 | N12 | H12 | 55.5° | 55.5° |
| C16 | C15 | H151 | H152 | 122.7° | 122.7° |
| C15 | C16 | H161 | H162 | 122.1° | 122.1° |
| C15 | C16 | S17 | H17 | 162.2° | 162.2° |
| S17 | C16 | C15 | H151 | 13.3° | 13.3° |
| S17 | C16 | C15 | H152 | 130.9° | 130.9° |
| S17 | C16 | H161 | H162 | 122.2° | 122.1° |
| C1 | C4 | C9 | H4 | 180.0° | 180.0° |
| C1 | C4 | C9 | C11 | 0.3° | 0.3° |
| C4 | C1 | C3 | C8 | 0.3° | 0.3° |
| C4 | C1 | C3 | H3 | 179.7° | 179.7° |
| C1 | C4 | C9 | H9 | 179.7° | 179.7° |
| C3 | C1 | C4 | C9 | 0.3° | 0.3° |
| C1 | C3 | C8 | C11 | 0.3° | 0.3° |
| C1 | C3 | C8 | H3 | 180.0° | 180.0° |
| C3 | C1 | C4 | H4 | 179.7° | 179.7° |
| C1 | C3 | C8 | H8 | 179.7° | 179.7° |
| C4 | C9 | C11 | H9 | 180.0° | 180.0° |
| C4 | C9 | C11 | N14 | 179.7° | 179.7° |
| C4 | C9 | C11 | C8 | 0.3° | 0.3° |
| C9 | C11 | N14 | C8 | 179.5° | 179.5° |
| C9 | C11 | C8 | C3 | 0.2° | 0.2° |
| C11 | C9 | C4 | H4 | 179.7° | 179.7° |
| C9 | C11 | N14 | H141 | 148.9° | 148.9° |
| C9 | C11 | N14 | H142 | 28.9° | 28.9° |
| C9 | C11 | C8 | H8 | 179.7° | 179.7° |
| N14 | C11 | C8 | C3 | 179.7° | 179.7° |
| N14 | C11 | C9 | H9 | 0.3° | 0.3° |
| C11 | N14 | H141 | H142 | 120.0° | 120.0° |
| N14 | C11 | C8 | H8 | 0.3° | 0.3° |
| C11 | C8 | C3 | H8 | 180.0° | 180.0° |
| C11 | C8 | C3 | H3 | 179.8° | 179.7° |
| C8 | C11 | C9 | H9 | 179.7° | 179.7° |
| C8 | C11 | N14 | H141 | 30.6° | 30.6° |
| C8 | C11 | N14 | H142 | 150.6° | 150.6° |
| H12 | N12 | C15 | H151 | 175.5° | 175.5° |
| H12 | N12 | C15 | H152 | 66.9° | 66.9° |
| H151 | C15 | C16 | H161 | 106.7° | 106.7° |
| H151 | C15 | C16 | H162 | 135.3° | 135.3° |
| H152 | C15 | C16 | H161 | 10.9° | 10.9° |
| H152 | C15 | C16 | H162 | 107.1° | 107.1° |
| H161 | C16 | S17 | H17 | 77.8° | 77.7° |
| H162 | C16 | S17 | H17 | 40.3° | 40.3° |
| H4 | C4 | C9 | H9 | 0.3° | 0.3° |
| H3 | C3 | C8 | H8 | 0.3° | 0.3° |
