ORC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S10 | doub | 1.42Å | 1.41Å | |
| S10 | O11 | doub | 1.42Å | 1.42Å | |
| S10 | C12 | sing | 1.76Å | 1.76Å | |
| S10 | N8 | sing | 1.66Å | 1.66Å | |
| C12 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.51Å | |
| C17 | N16 | doub | 1.30Å | 1.31Å | Aromatic |
| N16 | O15 | sing | 1.21Å | 1.22Å | Aromatic |
| O15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.51Å | |
| N8 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C20 | sing | 1.49Å | 1.50Å | |
| C20 | C24 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.42Å | 1.43Å | Aromatic |
| C24 | C26 | sing | 1.51Å | 1.51Å | |
| C24 | O23 | sing | 1.34Å | 1.34Å | Aromatic |
| O23 | N22 | sing | 1.21Å | 1.21Å | Aromatic |
| N22 | C21 | doub | 1.30Å | 1.29Å | Aromatic |
| C21 | C25 | sing | 1.51Å | 1.51Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S10 | O11 | 121.4° | 123.1° |
| O13 | S10 | C12 | 108.6° | 106.4° |
| O13 | S10 | N8 | 105.5° | 106.4° |
| O11 | S10 | C12 | 107.9° | 106.4° |
| O11 | S10 | N8 | 105.2° | 106.4° |
| C12 | S10 | N8 | 107.4° | 107.2° |
| S10 | C12 | C17 | 124.7° | 128.0° |
| S10 | C12 | C14 | 131.2° | 128.0° |
| S10 | N8 | C7 | 117.9° | 120.0° |
| S10 | N8 | H8 | 107.3° | 120.0° |
| C17 | C12 | C14 | 104.0° | 104.0° |
| C12 | C17 | C19 | 124.8° | 126.8° |
| C12 | C17 | N16 | 106.8° | 106.4° |
| C12 | C14 | O15 | 106.5° | 106.5° |
| C12 | C14 | C18 | 127.9° | 126.8° |
| C19 | C17 | N16 | 128.4° | 126.8° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.4° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.4° |
| C17 | N16 | O15 | 111.3° | 111.6° |
| N16 | O15 | C14 | 111.5° | 111.5° |
| O15 | C14 | C18 | 125.6° | 126.8° |
| C14 | C18 | H181 | 109.5° | 109.4° |
| C14 | C18 | H182 | 109.5° | 109.5° |
| C14 | C18 | H183 | 109.5° | 109.5° |
| N8 | C7 | C9 | 107.0° | 109.5° |
| N8 | C7 | C5 | 114.8° | 109.5° |
| C7 | N8 | H8 | 107.3° | 120.0° |
| N8 | C7 | H7 | 109.7° | 109.5° |
| C9 | C7 | C5 | 106.9° | 109.5° |
| C9 | C7 | H7 | 109.0° | 109.5° |
| C7 | C9 | H91C | 109.5° | 109.4° |
| C7 | C9 | H92C | 109.5° | 109.4° |
| C7 | C9 | H93C | 109.5° | 109.5° |
| C7 | C5 | C6 | 119.8° | 119.9° |
| C7 | C5 | C4 | 120.8° | 119.9° |
| C5 | C7 | H7 | 109.2° | 109.5° |
| C6 | C5 | C4 | 119.3° | 120.2° |
| C5 | C6 | C1 | 119.7° | 120.2° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C5 | C4 | C3 | 121.2° | 120.1° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C6 | C1 | C2 | 121.1° | 119.8° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C6 | C1 | H1 | 119.5° | 120.1° |
| C1 | C2 | C3 | 118.8° | 119.8° |
| C1 | C2 | C20 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.4° | 120.1° |
| C4 | C3 | C2 | 119.9° | 119.8° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | C20 | 121.1° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C2 | C20 | C24 | 128.1° | 128.1° |
| C2 | C20 | C21 | 128.8° | 128.2° |
| C24 | C20 | C21 | 103.1° | 103.7° |
| C20 | C24 | C26 | 128.2° | 126.9° |
| C20 | C24 | O23 | 106.4° | 106.2° |
| C20 | C21 | N22 | 106.6° | 106.2° |
| C20 | C21 | C25 | 128.4° | 126.9° |
| C26 | C24 | O23 | 125.4° | 126.9° |
| C24 | C26 | H261 | 109.5° | 109.5° |
| C24 | C26 | H262 | 109.5° | 109.5° |
| C24 | C26 | H263 | 109.5° | 109.4° |
| C24 | O23 | N22 | 111.7° | 111.8° |
| O23 | N22 | C21 | 112.2° | 112.0° |
| N22 | C21 | C25 | 125.1° | 126.9° |
| C21 | C25 | H251 | 109.5° | 109.5° |
| C21 | C25 | H252 | 109.5° | 109.4° |
| C21 | C25 | H253 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.4° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S10 | O11 | C12 | 126.2° | 122.9° |
| O13 | S10 | O11 | N8 | 119.4° | 123.0° |
| O13 | S10 | C12 | N8 | 113.7° | 113.6° |
| O13 | S10 | C12 | C17 | 175.5° | 156.5° |
| O13 | S10 | C12 | C14 | 8.5° | 23.3° |
| O13 | S10 | N8 | C7 | 54.3° | 48.6° |
| O13 | S10 | N8 | H8 | 175.5° | 131.4° |
| O11 | S10 | C12 | N8 | 112.9° | 113.5° |
| O11 | S10 | C12 | C17 | 42.2° | 23.6° |
| O11 | S10 | C12 | C14 | 141.9° | 156.2° |
| O11 | S10 | N8 | C7 | 176.2° | 178.5° |
| O11 | S10 | N8 | H8 | 55.0° | 1.5° |
| S10 | C12 | C17 | C14 | 176.9° | 179.8° |
| S10 | C12 | C17 | C19 | 3.1° | 0.0° |
| S10 | C12 | C17 | N16 | 177.6° | 180.0° |
| S10 | C12 | C14 | O15 | 177.6° | 179.9° |
| S10 | C12 | C14 | C18 | 2.5° | 0.1° |
| C12 | S10 | N8 | C7 | 61.4° | 65.0° |
| C12 | S10 | N8 | H8 | 59.8° | 115.0° |
| N8 | S10 | C12 | C17 | 70.8° | 90.0° |
| N8 | S10 | C12 | C14 | 105.2° | 90.3° |
| S10 | N8 | C7 | H8 | 121.2° | 180.0° |
| S10 | N8 | C7 | C9 | 172.8° | 95.0° |
| S10 | N8 | C7 | C5 | 68.7° | 145.0° |
| S10 | N8 | C7 | H7 | 54.7° | 25.0° |
| C12 | C17 | C19 | N16 | 179.2° | 179.9° |
| C12 | C17 | N16 | O15 | 0.1° | 0.0° |
| C17 | C12 | C14 | O15 | 1.0° | 0.3° |
| C17 | C12 | C14 | C18 | 179.1° | 179.7° |
| C12 | C17 | C19 | H191 | 179.2° | 90.0° |
| C12 | C17 | C19 | H192 | 59.2° | 150.0° |
| C12 | C17 | C19 | H193 | 60.8° | 30.1° |
| C14 | C12 | C17 | C19 | 179.9° | 179.7° |
| C14 | C12 | C17 | N16 | 0.7° | 0.2° |
| C12 | C14 | O15 | N16 | 1.0° | 0.4° |
| C12 | C14 | O15 | C18 | 179.9° | 180.0° |
| C12 | C14 | C18 | H181 | 180.0° | 90.0° |
| C12 | C14 | C18 | H182 | 60.1° | 150.0° |
| C12 | C14 | C18 | H183 | 59.9° | 29.9° |
| C19 | C17 | N16 | O15 | 179.4° | 180.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 119.9° |
| C17 | N16 | O15 | C14 | 0.6° | 0.2° |
| N16 | C17 | C19 | H191 | 0.0° | 89.9° |
| N16 | C17 | C19 | H192 | 120.0° | 30.1° |
| N16 | C17 | C19 | H193 | 120.0° | 150.0° |
| N16 | O15 | C14 | C18 | 179.0° | 179.7° |
| O15 | C14 | C18 | H181 | 0.0° | 89.9° |
| O15 | C14 | C18 | H182 | 120.0° | 30.0° |
| O15 | C14 | C18 | H183 | 120.0° | 150.1° |
| C14 | C18 | H181 | H182 | 120.0° | 120.0° |
| C14 | C18 | H181 | H183 | 120.0° | 120.0° |
| C14 | C18 | H182 | H183 | 120.0° | 120.0° |
| N8 | C7 | C9 | C5 | 123.5° | 120.0° |
| N8 | C7 | C9 | H7 | 118.6° | 120.0° |
| N8 | C7 | C5 | H7 | 123.6° | 120.0° |
| N8 | C7 | C5 | C6 | 135.0° | 140.0° |
| N8 | C7 | C5 | C4 | 46.4° | 39.7° |
| N8 | C7 | C9 | H91C | 180.0° | 60.0° |
| N8 | C7 | C9 | H92C | 60.0° | 180.0° |
| N8 | C7 | C9 | H93C | 60.0° | 60.0° |
| C9 | C7 | C5 | H7 | 117.8° | 120.0° |
| C9 | C7 | C5 | C6 | 106.4° | 100.0° |
| C9 | C7 | C5 | C4 | 72.1° | 80.3° |
| C9 | C7 | N8 | H8 | 65.9° | 85.0° |
| C7 | C9 | H91C | H92C | 120.0° | 119.9° |
| C7 | C9 | H91C | H93C | 120.0° | 120.0° |
| C7 | C9 | H92C | H93C | 120.0° | 120.0° |
| C7 | C5 | C6 | C4 | 178.6° | 179.7° |
| C7 | C5 | C6 | C1 | 179.7° | 180.0° |
| C7 | C5 | C4 | C3 | 179.8° | 180.0° |
| C5 | C7 | N8 | H8 | 52.5° | 35.0° |
| C5 | C7 | C9 | H91C | 56.6° | 180.0° |
| C5 | C7 | C9 | H92C | 63.4° | 60.0° |
| C5 | C7 | C9 | H93C | 176.5° | 60.0° |
| C7 | C5 | C6 | H6 | 0.3° | 0.0° |
| C7 | C5 | C4 | H4 | 0.2° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.3° |
| C6 | C5 | C7 | H7 | 11.4° | 20.0° |
| C6 | C5 | C4 | H4 | 178.8° | 179.8° |
| C5 | C6 | C1 | H1 | 179.8° | 179.9° |
| C4 | C5 | C6 | C1 | 1.2° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C7 | H7 | 170.0° | 159.7° |
| C4 | C5 | C6 | H6 | 178.8° | 179.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.3° |
| C6 | C1 | C2 | C20 | 178.4° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.3° |
| C1 | C2 | C3 | C20 | 176.9° | 179.8° |
| C1 | C2 | C20 | C24 | 127.5° | 115.0° |
| C1 | C2 | C20 | C21 | 48.6° | 65.3° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C1 | C2 | C3 | H3 | 178.6° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C20 | 178.3° | 179.9° |
| C3 | C2 | C20 | C24 | 49.4° | 64.8° |
| C3 | C2 | C20 | C21 | 134.5° | 114.9° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C1 | H1 | 178.6° | 179.8° |
| C2 | C20 | C24 | C21 | 176.9° | 179.8° |
| C2 | C20 | C24 | C26 | 2.7° | 0.0° |
| C2 | C20 | C24 | O23 | 176.6° | 180.0° |
| C2 | C20 | C21 | N22 | 176.7° | 179.8° |
| C2 | C20 | C21 | C25 | 3.0° | 0.0° |
| C20 | C2 | C1 | H1 | 1.6° | 0.0° |
| C20 | C2 | C3 | H3 | 1.7° | 0.0° |
| C20 | C24 | C26 | O23 | 179.1° | 180.0° |
| C20 | C24 | O23 | N22 | 0.5° | 0.0° |
| C24 | C20 | C21 | N22 | 0.1° | 0.4° |
| C24 | C20 | C21 | C25 | 179.8° | 179.7° |
| C20 | C24 | C26 | H261 | 179.1° | 90.0° |
| C20 | C24 | C26 | H262 | 60.9° | 150.0° |
| C20 | C24 | C26 | H263 | 59.1° | 30.0° |
| C21 | C20 | C24 | C26 | 179.6° | 179.7° |
| C21 | C20 | C24 | O23 | 0.3° | 0.3° |
| C20 | C21 | N22 | O23 | 0.2° | 0.5° |
| C20 | C21 | N22 | C25 | 179.7° | 179.8° |
| C20 | C21 | C25 | H251 | 179.7° | 90.0° |
| C20 | C21 | C25 | H252 | 59.6° | 150.0° |
| C20 | C21 | C25 | H253 | 60.3° | 30.0° |
| C26 | C24 | O23 | N22 | 179.7° | 180.0° |
| C24 | C26 | H261 | H262 | 120.0° | 120.0° |
| C24 | C26 | H261 | H263 | 120.0° | 120.0° |
| C24 | C26 | H262 | H263 | 120.0° | 119.9° |
| C24 | O23 | N22 | C21 | 0.4° | 0.3° |
| O23 | C24 | C26 | H261 | 0.0° | 90.0° |
| O23 | C24 | C26 | H262 | 120.0° | 30.0° |
| O23 | C24 | C26 | H263 | 120.0° | 150.0° |
| O23 | N22 | C21 | C25 | 179.6° | 179.7° |
| N22 | C21 | C25 | H251 | 0.0° | 89.8° |
| N22 | C21 | C25 | H252 | 120.0° | 30.2° |
| N22 | C21 | C25 | H253 | 120.0° | 150.2° |
| C21 | C25 | H251 | H252 | 120.0° | 120.0° |
| C21 | C25 | H251 | H253 | 120.0° | 120.0° |
| C21 | C25 | H252 | H253 | 120.0° | 120.0° |
| H8 | N8 | C7 | H7 | 175.9° | 155.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H7 | C7 | C9 | H91C | 61.4° | 60.0° |
| H7 | C7 | C9 | H92C | 178.6° | 60.0° |
| H7 | C7 | C9 | H93C | 58.6° | 180.0° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.1° |
| H4 | C4 | C3 | H3 | 0.1° | 0.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.1° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
