695
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C16 | sing | 1.51Å | 1.52Å | |
| N1 | S1 | sing | 1.66Å | 1.61Å | |
| N1 | C13 | sing | 1.46Å | 1.45Å | |
| O1 | S1 | doub | 1.42Å | 1.63Å | |
| S1 | O2 | doub | 1.42Å | 1.64Å | |
| S1 | C8 | sing | 1.76Å | 1.61Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C17 | sing | 1.47Å | 1.46Å | |
| N2 | C19 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| O3 | C19 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 119.7° |
| C2 | C1 | C16 | 116.9° | 120.2° |
| C1 | C2 | C3 | 121.0° | 121.0° |
| C1 | C2 | H2 | 119.5° | 119.5° |
| C6 | C1 | C16 | 124.1° | 120.2° |
| C1 | C6 | C5 | 119.8° | 119.3° |
| C1 | C6 | C7 | 121.6° | 121.3° |
| C1 | C16 | C17 | 115.2° | 109.5° |
| C1 | C16 | H16 | 107.6° | 109.5° |
| C1 | C16 | H16A | 107.6° | 109.5° |
| S1 | N1 | C13 | 123.0° | 120.0° |
| N1 | S1 | O1 | 109.8° | 106.4° |
| N1 | S1 | O2 | 106.4° | 106.5° |
| N1 | S1 | C8 | 107.6° | 107.2° |
| S1 | N1 | HN1 | 105.2° | 120.0° |
| C13 | N1 | HN1 | 105.2° | 120.1° |
| N1 | C13 | H13 | 109.5° | 109.5° |
| N1 | C13 | H13A | 109.5° | 109.5° |
| N1 | C13 | H13B | 109.5° | 109.5° |
| O1 | S1 | O2 | 112.4° | 123.1° |
| O1 | S1 | C8 | 113.2° | 106.4° |
| O2 | S1 | C8 | 107.1° | 106.4° |
| S1 | C8 | C7 | 118.5° | 119.5° |
| S1 | C8 | C9 | 121.8° | 119.5° |
| C2 | C3 | C4 | 120.2° | 121.0° |
| C3 | C2 | H2 | 119.5° | 119.6° |
| C2 | C3 | H3 | 119.9° | 119.5° |
| C17 | N2 | C19 | 124.3° | 120.0° |
| N2 | C17 | C16 | 114.8° | 109.5° |
| C17 | N2 | HN2 | 117.8° | 120.0° |
| N2 | C17 | H17 | 107.7° | 109.5° |
| N2 | C17 | H17A | 107.7° | 109.5° |
| N2 | C19 | O3 | 121.7° | 120.0° |
| N2 | C19 | C20 | 116.8° | 120.0° |
| C19 | N2 | HN2 | 117.8° | 120.0° |
| C3 | C4 | C5 | 119.7° | 119.7° |
| C4 | C3 | H3 | 119.9° | 119.5° |
| C3 | C4 | H4 | 120.1° | 120.2° |
| O3 | C19 | C20 | 121.5° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.4° |
| C4 | C5 | C10 | 118.9° | 121.3° |
| C5 | C4 | H4 | 120.2° | 120.1° |
| C6 | C5 | C10 | 120.8° | 119.3° |
| C5 | C6 | C7 | 118.6° | 119.4° |
| C5 | C10 | C9 | 119.9° | 119.6° |
| C5 | C10 | H10 | 120.1° | 120.1° |
| C6 | C7 | C8 | 121.2° | 119.6° |
| C6 | C7 | H7 | 119.4° | 120.2° |
| C7 | C8 | C9 | 119.7° | 121.0° |
| C8 | C7 | H7 | 119.4° | 120.2° |
| C8 | C9 | C10 | 119.9° | 121.0° |
| C8 | C9 | H9 | 120.0° | 119.5° |
| C10 | C9 | H9 | 120.1° | 119.5° |
| C9 | C10 | H10 | 120.1° | 120.2° |
| C17 | C16 | H16 | 107.6° | 109.5° |
| C17 | C16 | H16A | 107.6° | 109.5° |
| C16 | C17 | H17 | 107.7° | 109.5° |
| C16 | C17 | H17A | 107.7° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.4° | 109.5° |
| C19 | C20 | H20B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H16 | C16 | H16A | 111.2° | 109.4° |
| H17 | C17 | H17A | 111.1° | 109.4° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C16 | 179.2° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C2 | C1 | C16 | C17 | 120.3° | 95.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C16 | H16 | 119.7° | 25.0° |
| C2 | C1 | C16 | H16A | 0.3° | 145.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C7 | 179.3° | 180.0° |
| C1 | C6 | C5 | C10 | 179.5° | 179.9° |
| C1 | C6 | C7 | C8 | 179.5° | 179.9° |
| C6 | C1 | C16 | C17 | 60.5° | 84.7° |
| C6 | C1 | C2 | H2 | 178.8° | 179.9° |
| C1 | C6 | C7 | H7 | 0.5° | 0.0° |
| C6 | C1 | C16 | H16 | 59.5° | 155.3° |
| C6 | C1 | C16 | H16A | 179.4° | 35.3° |
| C16 | C1 | C2 | C3 | 179.6° | 179.7° |
| C1 | C16 | C17 | N2 | 47.7° | 180.0° |
| C16 | C1 | C6 | C5 | 179.8° | 179.7° |
| C16 | C1 | C6 | C7 | 0.5° | 0.3° |
| C1 | C16 | C17 | H16 | 120.0° | 120.0° |
| C1 | C16 | C17 | H16A | 120.0° | 120.0° |
| C16 | C1 | C2 | H2 | 0.4° | 0.3° |
| C1 | C16 | H16 | H16A | 117.6° | 120.0° |
| C1 | C16 | C17 | H17 | 167.7° | 60.0° |
| C1 | C16 | C17 | H17A | 72.3° | 60.0° |
| S1 | N1 | C13 | HN1 | 120.0° | 180.0° |
| N1 | S1 | O1 | O2 | 118.1° | 123.0° |
| N1 | S1 | O1 | C8 | 120.3° | 114.1° |
| N1 | S1 | O2 | C8 | 114.9° | 114.1° |
| N1 | S1 | C8 | C7 | 106.3° | 90.0° |
| N1 | S1 | C8 | C9 | 72.2° | 90.1° |
| S1 | N1 | C13 | H13 | 180.0° | 60.0° |
| S1 | N1 | C13 | H13A | 60.0° | 180.0° |
| S1 | N1 | C13 | H13B | 60.0° | 60.0° |
| C13 | N1 | S1 | O1 | 41.1° | 178.6° |
| C13 | N1 | S1 | O2 | 162.9° | 48.5° |
| C13 | N1 | S1 | C8 | 82.6° | 65.0° |
| N1 | C13 | H13 | H13A | 120.0° | 120.0° |
| N1 | C13 | H13 | H13B | 120.0° | 120.1° |
| N1 | C13 | H13A | H13B | 120.0° | 120.0° |
| O1 | S1 | O2 | C8 | 125.0° | 122.9° |
| O1 | S1 | C8 | C7 | 132.2° | 23.5° |
| O1 | S1 | C8 | C9 | 49.3° | 156.4° |
| O1 | S1 | N1 | HN1 | 78.9° | 1.4° |
| O2 | S1 | C8 | C7 | 7.7° | 156.4° |
| O2 | S1 | C8 | C9 | 173.8° | 23.5° |
| O2 | S1 | N1 | HN1 | 42.9° | 131.5° |
| S1 | C8 | C7 | C6 | 178.6° | 180.0° |
| S1 | C8 | C7 | C9 | 178.5° | 179.9° |
| S1 | C8 | C9 | C10 | 178.5° | 180.0° |
| C8 | S1 | N1 | HN1 | 157.4° | 115.0° |
| S1 | C8 | C7 | H7 | 1.4° | 0.1° |
| S1 | C8 | C9 | H9 | 1.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C17 | N2 | C19 | HN2 | 180.0° | 180.0° |
| C17 | N2 | C19 | O3 | 60.6° | 0.0° |
| N2 | C17 | C16 | H17 | 120.0° | 120.0° |
| N2 | C17 | C16 | H17A | 120.0° | 120.0° |
| C17 | N2 | C19 | C20 | 120.1° | 180.0° |
| N2 | C17 | C16 | H16 | 167.8° | 60.0° |
| N2 | C17 | C16 | H16A | 72.3° | 60.0° |
| N2 | C17 | H17 | H17A | 117.8° | 120.0° |
| N2 | C19 | O3 | C20 | 179.3° | 179.9° |
| C19 | N2 | C17 | C16 | 168.3° | 180.0° |
| C19 | N2 | C17 | H17 | 48.3° | 60.0° |
| C19 | N2 | C17 | H17A | 71.7° | 60.0° |
| N2 | C19 | C20 | H20 | 179.4° | 90.0° |
| N2 | C19 | C20 | H20A | 59.3° | 150.0° |
| N2 | C19 | C20 | H20B | 60.7° | 30.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| O3 | C19 | N2 | HN2 | 119.4° | 179.9° |
| O3 | C19 | C20 | H20 | 0.0° | 89.9° |
| O3 | C19 | C20 | H20A | 120.0° | 30.1° |
| O3 | C19 | C20 | H20B | 120.0° | 150.1° |
| C4 | C5 | C6 | C10 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C10 | C9 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C10 | H10 | 0.2° | 0.1° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C10 | H10 | 179.9° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C10 | C9 | C8 | 0.0° | 0.1° |
| C5 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C5 | C4 | H4 | 0.1° | 0.0° |
| C5 | C10 | C9 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C16 | C17 | N2 | HN2 | 11.7° | 0.1° |
| C17 | C16 | H16 | H16A | 117.6° | 120.0° |
| C16 | C17 | H17 | H17A | 117.8° | 120.0° |
| C20 | C19 | N2 | HN2 | 59.9° | 0.0° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 120.0° |
| HN1 | N1 | C13 | H13 | 60.0° | 120.0° |
| HN1 | N1 | C13 | H13A | 180.0° | 0.0° |
| HN1 | N1 | C13 | H13B | 60.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| HN2 | N2 | C17 | H17 | 131.7° | 120.1° |
| HN2 | N2 | C17 | H17A | 108.3° | 120.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H16 | C16 | C17 | H17 | 72.2° | 60.0° |
| H16 | C16 | C17 | H17A | 47.8° | 180.0° |
| H16A | C16 | C17 | H17 | 47.7° | NaN° |
| H16A | C16 | C17 | H17A | 167.7° | 60.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
