DAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.64Å | |
| N3 | C16 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.37Å | |
| C8 | C15 | sing | 1.51Å | 1.49Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | N5 | sing | 1.35Å | 1.37Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.35Å | Aromatic |
| N5 | C17 | sing | 1.47Å | 1.44Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C21 | S2 | sing | 1.81Å | 1.82Å | |
| C18 | O4 | doub | 1.21Å | 1.25Å | |
| C18 | N6 | sing | 1.35Å | 1.39Å | |
| N6 | C19 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| S2 | HS2 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S1 | O1 | 108.9° | 106.4° |
| N1 | S1 | O2 | 111.0° | 106.4° |
| N1 | S1 | C1 | 108.7° | 107.2° |
| S1 | N1 | HN1 | 109.5° | 120.1° |
| S1 | N1 | HN1A | 109.4° | 120.0° |
| C16 | N3 | N4 | 108.2° | 108.8° |
| N3 | C16 | C15 | 108.9° | 106.5° |
| N3 | C16 | H16 | 125.5° | 126.7° |
| N3 | N4 | N5 | 108.8° | 110.3° |
| C5 | C4 | C7 | 116.8° | 120.1° |
| C5 | C4 | C3 | 120.5° | 119.7° |
| C4 | C5 | C6 | 119.0° | 119.8° |
| C4 | C5 | H5 | 120.5° | 120.1° |
| C7 | C4 | C3 | 122.8° | 120.2° |
| C4 | C7 | O3 | 121.8° | 120.0° |
| C4 | C7 | N2 | 117.7° | 120.0° |
| C4 | C3 | C2 | 119.8° | 119.8° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.2° |
| C6 | C5 | H5 | 120.5° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C1 | S1 | 119.8° | 119.9° |
| C6 | C1 | C2 | 121.0° | 120.3° |
| C1 | C6 | H6 | 119.8° | 119.9° |
| O3 | C7 | N2 | 120.3° | 120.0° |
| C7 | N2 | C8 | 116.1° | 120.0° |
| C7 | N2 | HN2 | 121.9° | 120.0° |
| C15 | C8 | N2 | 105.9° | 109.5° |
| C15 | C8 | C9 | 112.7° | 109.5° |
| C8 | C15 | C16 | 127.0° | 126.9° |
| C8 | C15 | N5 | 128.1° | 126.9° |
| C15 | C8 | H8 | 111.4° | 109.4° |
| N2 | C8 | C9 | 114.0° | 109.5° |
| N2 | C8 | H8 | 110.1° | 109.4° |
| C8 | N2 | HN2 | 122.0° | 120.0° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C8 | C9 | C14 | 121.0° | 120.0° |
| C9 | C8 | H8 | 102.8° | 109.6° |
| C9 | C10 | C11 | 117.7° | 120.0° |
| C10 | C9 | C14 | 120.0° | 120.0° |
| C9 | C10 | H10 | 121.2° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.0° |
| C11 | C10 | H10 | 121.1° | 120.0° |
| C10 | C11 | H11 | 119.2° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C12 | C13 | H13 | 120.7° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C13 | C14 | C9 | 121.6° | 119.9° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C16 | C15 | N5 | 104.9° | 106.2° |
| C15 | C16 | H16 | 125.5° | 126.7° |
| C15 | N5 | N4 | 109.1° | 108.2° |
| C15 | N5 | C17 | 136.1° | 125.8° |
| O1 | S1 | O2 | 117.9° | 123.1° |
| O1 | S1 | C1 | 105.6° | 106.4° |
| O2 | S1 | C1 | 104.4° | 106.4° |
| S1 | C1 | C2 | 119.2° | 119.8° |
| C1 | C2 | C3 | 119.3° | 120.2° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C9 | C14 | H14 | 119.2° | 120.0° |
| C12 | C11 | H11 | 119.2° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| N4 | N5 | C17 | 114.8° | 125.9° |
| N5 | C17 | C18 | 120.6° | 109.5° |
| N5 | C17 | H17 | 105.9° | 109.4° |
| N5 | C17 | H17A | 105.9° | 109.5° |
| C17 | C18 | O4 | 117.3° | 120.0° |
| C17 | C18 | N6 | 115.1° | 120.0° |
| C18 | C17 | H17 | 105.9° | 109.5° |
| C18 | C17 | H17A | 105.9° | 109.5° |
| C21 | C20 | C19 | 111.8° | 109.5° |
| C20 | C21 | S2 | 115.0° | 109.5° |
| C21 | C20 | H20 | 108.7° | 109.5° |
| C21 | C20 | H20A | 108.7° | 109.5° |
| C20 | C21 | H21 | 107.7° | 109.5° |
| C20 | C21 | H21A | 107.7° | 109.5° |
| C20 | C19 | N6 | 112.2° | 109.5° |
| C19 | C20 | H20 | 108.7° | 109.4° |
| C19 | C20 | H20A | 108.7° | 109.5° |
| C20 | C19 | H19 | 108.6° | 109.4° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| S2 | C21 | H21 | 107.7° | 109.4° |
| S2 | C21 | H21A | 107.7° | 109.5° |
| C21 | S2 | HS2 | 102.0° | 103.0° |
| O4 | C18 | N6 | 119.3° | 120.0° |
| C18 | N6 | C19 | 126.8° | 120.0° |
| C18 | N6 | HN6 | 116.6° | 119.9° |
| C19 | N6 | HN6 | 116.6° | 120.0° |
| N6 | C19 | H19 | 108.6° | 109.5° |
| N6 | C19 | H19A | 108.6° | 109.5° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| H17 | C17 | H17A | 112.8° | 109.4° |
| H20 | C20 | H20A | 110.2° | 109.4° |
| H21 | C21 | H21A | 111.2° | 109.5° |
| H19 | C19 | H19A | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S1 | C1 | C6 | 136.1° | 90.0° |
| N1 | S1 | O1 | O2 | 127.5° | 123.0° |
| N1 | S1 | O1 | C1 | 116.5° | 114.1° |
| N1 | S1 | O2 | C1 | 116.9° | 114.1° |
| N1 | S1 | C1 | C2 | 44.0° | 89.9° |
| S1 | N1 | HN1 | HN1A | 120.0° | 179.7° |
| N3 | C16 | C15 | C8 | 180.0° | 180.0° |
| N3 | C16 | C15 | H16 | 180.0° | 180.0° |
| N3 | C16 | C15 | N5 | 0.0° | 0.0° |
| C16 | N3 | N4 | N5 | 0.0° | 0.0° |
| N4 | N3 | C16 | C15 | 0.0° | 0.0° |
| N3 | N4 | N5 | C15 | 0.0° | 0.0° |
| N3 | N4 | N5 | C17 | 179.9° | 180.0° |
| N4 | N3 | C16 | H16 | 180.0° | 180.0° |
| C5 | C4 | C7 | C3 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C7 | O3 | 3.8° | 0.1° |
| C5 | C4 | C7 | N2 | 179.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.6° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C7 | O3 | N2 | 175.3° | 179.9° |
| C4 | C7 | N2 | C8 | 176.8° | 180.0° |
| C7 | C4 | C3 | C2 | 180.0° | 179.7° |
| C7 | C4 | C5 | H5 | 0.1° | 0.0° |
| C7 | C4 | C3 | H3 | 0.0° | 0.3° |
| C4 | C7 | N2 | HN2 | 3.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C7 | O3 | 176.0° | 179.7° |
| C3 | C4 | C7 | N2 | 0.7° | 0.3° |
| C4 | C3 | C2 | C1 | 0.1° | 0.6° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 179.9° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | S1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C1 | S1 | O1 | 107.2° | 23.6° |
| C6 | C1 | S1 | O2 | 17.7° | 156.4° |
| C6 | C1 | S1 | C2 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| O3 | C7 | N2 | C8 | 7.7° | 0.0° |
| O3 | C7 | N2 | HN2 | 172.3° | 180.0° |
| C7 | N2 | C8 | C15 | 146.3° | 155.0° |
| C7 | N2 | C8 | HN2 | 180.0° | 180.0° |
| C7 | N2 | C8 | C9 | 89.2° | 85.0° |
| C7 | N2 | C8 | H8 | 25.8° | 35.0° |
| C15 | C8 | N2 | C9 | 124.5° | 120.0° |
| C15 | C8 | N2 | H8 | 120.6° | 119.9° |
| C15 | C8 | C9 | H8 | 120.1° | 120.0° |
| C15 | C8 | C9 | C10 | 70.9° | 100.0° |
| C8 | C15 | C16 | N5 | 180.0° | 180.0° |
| C15 | C8 | C9 | C14 | 109.1° | 80.0° |
| C8 | C15 | N5 | N4 | 180.0° | 180.0° |
| C8 | C15 | N5 | C17 | 0.2° | 0.0° |
| C15 | C8 | N2 | HN2 | 33.7° | 25.0° |
| C8 | C15 | C16 | H16 | 0.0° | 0.0° |
| N2 | C8 | C9 | H8 | 119.2° | 120.0° |
| N2 | C8 | C9 | C10 | 168.4° | 140.0° |
| N2 | C8 | C15 | C16 | 110.2° | 35.0° |
| N2 | C8 | C15 | N5 | 69.7° | 145.0° |
| N2 | C8 | C9 | C14 | 11.6° | 39.9° |
| C8 | C9 | C10 | C14 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C8 | C9 | C14 | C13 | 180.0° | 180.0° |
| C9 | C8 | C15 | C16 | 15.1° | 85.0° |
| C9 | C8 | C15 | N5 | 165.0° | 95.0° |
| C8 | C9 | C10 | H10 | 0.0° | 0.3° |
| C9 | C8 | N2 | HN2 | 90.8° | 95.0° |
| C8 | C9 | C14 | H14 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 0.0° | 0.1° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C8 | H8 | 49.2° | 20.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | H14 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 0.0° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C16 | C15 | N5 | N4 | 0.0° | 0.0° |
| C16 | C15 | N5 | C17 | 179.9° | 180.0° |
| C16 | C15 | C8 | H8 | 130.1° | 154.9° |
| C15 | N5 | N4 | C17 | 179.9° | 180.0° |
| C15 | N5 | C17 | C18 | 47.7° | 90.0° |
| N5 | C15 | C8 | H8 | 49.9° | 25.1° |
| N5 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | N5 | C17 | H17 | 72.2° | 150.0° |
| C15 | N5 | C17 | H17A | 167.7° | 30.1° |
| O1 | S1 | O2 | C1 | 116.7° | 122.9° |
| O1 | S1 | C1 | C2 | 72.6° | 156.5° |
| O1 | S1 | N1 | HN1 | 180.0° | 113.5° |
| O1 | S1 | N1 | HN1A | 60.0° | 66.7° |
| O2 | S1 | C1 | C2 | 162.4° | 23.6° |
| O2 | S1 | N1 | HN1 | 48.7° | 113.5° |
| O2 | S1 | N1 | HN1A | 168.7° | 66.2° |
| S1 | C1 | C2 | C3 | 179.9° | 179.7° |
| C1 | S1 | N1 | HN1 | 65.5° | 0.0° |
| C1 | S1 | N1 | HN1A | 54.5° | 179.7° |
| S1 | C1 | C6 | H6 | 0.1° | 0.0° |
| S1 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C14 | C9 | C8 | H8 | 130.7° | 159.9° |
| C14 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C14 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| N4 | N5 | C17 | C18 | 132.4° | 90.0° |
| N4 | N5 | C17 | H17 | 107.6° | 30.0° |
| N4 | N5 | C17 | H17A | 12.4° | 150.0° |
| N5 | C17 | C18 | H17 | 120.0° | 120.0° |
| N5 | C17 | C18 | H17A | 120.0° | 120.0° |
| N5 | C17 | C18 | O4 | 121.4° | 0.1° |
| N5 | C17 | C18 | N6 | 90.4° | 180.0° |
| N5 | C17 | H17 | H17A | 115.4° | 119.9° |
| C17 | C18 | O4 | N6 | 146.8° | 179.9° |
| C17 | C18 | N6 | C19 | 156.7° | 180.0° |
| C18 | C17 | H17 | H17A | 115.4° | 120.1° |
| C17 | C18 | N6 | HN6 | 23.3° | 0.0° |
| C21 | C20 | C19 | H20 | 120.0° | 120.0° |
| C21 | C20 | C19 | H20A | 120.0° | 120.1° |
| C20 | C21 | S2 | H21 | 120.0° | 120.0° |
| C20 | C21 | S2 | H21A | 120.0° | 120.0° |
| C21 | C20 | C19 | N6 | 114.7° | 180.0° |
| C21 | C20 | H20 | H20A | 119.1° | 120.0° |
| C20 | C21 | H21 | H21A | 117.8° | 120.0° |
| C21 | C20 | C19 | H19 | 125.3° | 60.0° |
| C21 | C20 | C19 | H19A | 5.3° | 60.0° |
| C20 | C21 | S2 | HS2 | 180.0° | 180.0° |
| C19 | C20 | C21 | S2 | 167.0° | 180.0° |
| C20 | C19 | N6 | C18 | 145.2° | 180.0° |
| C20 | C19 | N6 | H19 | 120.0° | 120.0° |
| C20 | C19 | N6 | H19A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 119.0° | 119.9° |
| C19 | C20 | C21 | H21 | 73.0° | 60.0° |
| C19 | C20 | C21 | H21A | 47.0° | 60.0° |
| C20 | C19 | N6 | HN6 | 34.8° | 0.1° |
| C20 | C19 | H19 | H19A | 118.9° | 120.0° |
| S2 | C21 | C20 | H20 | 73.0° | 60.0° |
| S2 | C21 | C20 | H20A | 47.0° | 60.0° |
| S2 | C21 | H21 | H21A | 117.7° | 119.9° |
| O4 | C18 | N6 | C19 | 9.2° | 0.0° |
| O4 | C18 | C17 | H17 | 1.4° | 120.0° |
| O4 | C18 | C17 | H17A | 118.6° | 119.9° |
| O4 | C18 | N6 | HN6 | 170.8° | 179.9° |
| C18 | N6 | C19 | HN6 | 180.0° | 180.0° |
| N6 | C18 | C17 | H17 | 149.6° | 60.0° |
| N6 | C18 | C17 | H17A | 29.6° | 60.0° |
| C18 | N6 | C19 | H19 | 25.2° | 60.0° |
| C18 | N6 | C19 | H19A | 94.7° | 60.0° |
| N6 | C19 | C20 | H20 | 5.3° | 60.0° |
| N6 | C19 | C20 | H20A | 125.3° | 59.9° |
| N6 | C19 | H19 | H19A | 118.9° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H8 | C8 | N2 | HN2 | 154.2° | 144.9° |
| H10 | C10 | C11 | H11 | 0.0° | 0.3° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 47.0° | 60.0° |
| H20 | C20 | C21 | H21A | 167.0° | 180.0° |
| H20 | C20 | C19 | H19 | 114.7° | 180.0° |
| H20 | C20 | C19 | H19A | 125.3° | 60.0° |
| H20A | C20 | C21 | H21 | 167.0° | 180.0° |
| H20A | C20 | C21 | H21A | 73.0° | 60.0° |
| H20A | C20 | C19 | H19 | 5.3° | 60.1° |
| H20A | C20 | C19 | H19A | 114.7° | 179.9° |
| H21 | C21 | S2 | HS2 | 60.0° | 60.0° |
| H21A | C21 | S2 | HS2 | 60.0° | 60.0° |
| HN6 | N6 | C19 | H19 | 154.7° | 120.0° |
| HN6 | N6 | C19 | H19A | 85.3° | 120.0° |
