D37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N1 | sing | 1.66Å | 1.61Å | |
| N1 | C2 | sing | 1.39Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.35Å | |
| N2 | C6 | sing | 1.38Å | 1.35Å | |
| C6 | N6 | doub | 1.33Å | 1.36Å | Aromatic |
| N4 | C7 | sing | 1.36Å | 1.33Å | Aromatic |
| C7 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C8 | sing | 1.46Å | 1.52Å | |
| C9 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | N4 | sing | 1.47Å | 1.48Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.50Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N5 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| N6 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| C1 | S | sing | 1.81Å | 1.67Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| N7 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N4 | N5 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | N1 | C2 | 125.1° | 120.0° |
| S | N1 | HN1 | 104.6° | 120.0° |
| N1 | S | O2 | 112.1° | 104.3° |
| N1 | S | O1 | 108.2° | 104.2° |
| N1 | S | C1 | 108.3° | 104.5° |
| C2 | N1 | HN1 | 104.6° | 120.0° |
| N1 | C2 | C3 | 122.4° | 119.7° |
| N1 | C2 | N7 | 118.1° | 119.6° |
| C7 | N3 | C6 | 119.3° | 120.4° |
| N3 | C7 | N4 | 134.4° | 134.6° |
| N3 | C7 | C16 | 121.1° | 118.7° |
| N3 | C6 | N2 | 119.9° | 118.8° |
| N3 | C6 | N6 | 120.0° | 122.4° |
| C3 | C4 | C5 | 118.8° | 118.5° |
| C3 | C4 | H4 | 120.6° | 120.8° |
| C4 | C3 | C2 | 120.5° | 119.2° |
| C4 | C3 | H3 | 119.8° | 120.4° |
| C5 | C4 | H4 | 120.6° | 120.8° |
| C4 | C5 | C18 | 118.5° | 119.2° |
| C4 | C5 | N2 | 123.5° | 120.5° |
| C18 | C5 | N2 | 118.0° | 120.4° |
| C5 | C18 | N7 | 122.2° | 120.8° |
| C5 | C18 | H18 | 118.9° | 119.6° |
| C5 | N2 | C6 | 128.6° | 120.0° |
| C5 | N2 | HN2 | 115.7° | 120.0° |
| N2 | C6 | N6 | 120.1° | 118.8° |
| C6 | N2 | HN2 | 115.7° | 120.0° |
| C6 | N6 | C17 | 122.7° | 121.2° |
| N4 | C7 | C16 | 104.6° | 106.7° |
| C7 | N4 | C8 | 133.9° | 125.3° |
| C7 | N4 | N5 | 111.2° | 109.3° |
| C7 | C16 | C15 | 112.1° | 106.3° |
| C7 | C16 | C17 | 119.4° | 118.7° |
| C14 | C8 | C9 | 114.2° | 112.3° |
| C14 | C8 | N4 | 109.8° | 108.8° |
| C14 | C8 | H8 | 105.2° | 108.9° |
| C8 | C14 | C13 | 111.2° | 112.4° |
| C8 | C14 | H14 | 108.9° | 108.9° |
| C8 | C14 | H14A | 108.9° | 108.9° |
| C9 | C8 | N4 | 106.9° | 108.9° |
| C9 | C8 | H8 | 108.1° | 108.9° |
| C8 | C9 | C10 | 116.4° | 108.5° |
| C8 | C9 | H9 | 107.2° | 109.6° |
| C8 | C9 | H9A | 107.2° | 109.6° |
| N4 | C8 | H8 | 112.8° | 108.9° |
| C8 | N4 | N5 | 114.9° | 125.4° |
| C11 | C10 | C9 | 112.9° | 112.5° |
| C11 | C10 | H10 | 108.4° | 108.9° |
| C11 | C10 | H10A | 108.3° | 108.8° |
| C10 | C11 | C12 | 108.9° | 112.9° |
| C10 | C11 | H11 | 109.7° | 108.8° |
| C10 | C11 | H11A | 109.6° | 108.8° |
| C9 | C10 | H10 | 108.3° | 108.9° |
| C9 | C10 | H10A | 108.3° | 108.8° |
| C10 | C9 | H9 | 107.2° | 109.6° |
| C10 | C9 | H9A | 107.2° | 109.6° |
| H10 | C10 | H10A | 110.6° | 108.8° |
| C12 | C13 | C14 | 111.7° | 108.5° |
| C12 | C13 | H13 | 108.8° | 109.7° |
| C12 | C13 | H13A | 108.7° | 109.8° |
| C13 | C12 | C11 | 110.4° | 112.5° |
| C13 | C12 | H12 | 109.2° | 108.9° |
| C13 | C12 | H12A | 109.2° | 108.9° |
| C14 | C13 | H13 | 108.8° | 109.6° |
| C14 | C13 | H13A | 108.8° | 109.6° |
| C13 | C14 | H14 | 108.9° | 108.8° |
| C13 | C14 | H14A | 108.9° | 108.9° |
| H13 | C13 | H13A | 110.2° | 109.6° |
| N5 | C15 | C16 | 103.4° | 107.6° |
| N5 | C15 | H15 | 128.3° | 126.2° |
| C15 | N5 | N4 | 108.7° | 110.1° |
| C16 | C15 | H15 | 128.3° | 126.2° |
| C15 | C16 | C17 | 128.5° | 135.0° |
| C16 | C17 | N6 | 117.5° | 118.5° |
| C16 | C17 | H17 | 121.3° | 120.7° |
| N6 | C17 | H17 | 121.2° | 120.8° |
| O2 | S | O1 | 106.8° | 121.0° |
| O2 | S | C1 | 110.4° | 110.5° |
| O1 | S | C1 | 111.0° | 110.5° |
| S | C1 | H1 | 109.5° | 109.5° |
| S | C1 | H1A | 109.5° | 109.5° |
| S | C1 | H1B | 109.5° | 109.4° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C3 | C2 | N7 | 119.4° | 120.7° |
| C2 | C3 | H3 | 119.7° | 120.4° |
| C2 | N7 | C18 | 120.7° | 121.7° |
| N7 | C18 | H18 | 118.9° | 119.6° |
| H14 | C14 | H14A | 110.0° | 108.8° |
| C11 | C12 | H12 | 109.2° | 108.8° |
| C11 | C12 | H12A | 109.2° | 108.9° |
| C12 | C11 | H11 | 109.7° | 108.8° |
| C12 | C11 | H11A | 109.7° | 108.8° |
| H12 | C12 | H12A | 109.8° | 108.8° |
| H11 | C11 | H11A | 109.3° | 108.7° |
| H9 | C9 | H9A | 111.6° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | N1 | C2 | HN1 | 120.0° | 179.8° |
| N1 | S | O2 | O1 | 118.4° | 116.7° |
| N1 | S | O2 | C1 | 120.8° | 111.8° |
| N1 | S | O1 | C1 | 118.7° | 111.7° |
| N1 | S | C1 | H1 | 180.0° | 60.0° |
| N1 | S | C1 | H1A | 60.0° | 180.0° |
| N1 | S | C1 | H1B | 60.0° | 60.0° |
| S | N1 | C2 | C3 | 16.7° | 179.7° |
| S | N1 | C2 | N7 | 164.2° | 0.3° |
| N1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C2 | N1 | S | O2 | 33.3° | 179.0° |
| C2 | N1 | S | O1 | 150.8° | 51.1° |
| C2 | N1 | S | C1 | 88.7° | 65.0° |
| N1 | C2 | C3 | N7 | 179.1° | 179.4° |
| N1 | C2 | N7 | C18 | 179.9° | 179.8° |
| N1 | C2 | C3 | H3 | 0.5° | 0.6° |
| HN1 | N1 | S | O2 | 86.7° | 0.8° |
| HN1 | N1 | S | O1 | 30.8° | 128.7° |
| HN1 | N1 | S | C1 | 151.3° | 115.2° |
| HN1 | N1 | C2 | C3 | 103.3° | 0.1° |
| HN1 | N1 | C2 | N7 | 75.8° | 179.5° |
| C7 | N3 | C6 | N2 | 180.0° | 179.9° |
| C7 | N3 | C6 | N6 | 0.8° | 0.0° |
| N3 | C7 | N4 | C16 | 179.8° | 179.9° |
| N3 | C7 | N4 | C8 | 0.6° | 0.1° |
| N3 | C7 | C16 | C15 | 179.8° | 179.9° |
| N3 | C7 | C16 | C17 | 0.3° | 0.1° |
| N3 | C7 | N4 | N5 | 180.0° | 179.9° |
| N3 | C6 | N2 | C5 | 16.7° | 174.5° |
| N3 | C6 | N2 | N6 | 179.2° | 179.9° |
| C6 | N3 | C7 | N4 | 179.5° | 179.9° |
| C6 | N3 | C7 | C16 | 0.7° | 0.1° |
| N3 | C6 | N6 | C17 | 0.5° | 0.0° |
| N3 | C6 | N2 | HN2 | 163.3° | 5.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C18 | 0.9° | 0.4° |
| C3 | C4 | C5 | N2 | 179.5° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C4 | C3 | C2 | N7 | 0.4° | 0.6° |
| C4 | C5 | C18 | N2 | 178.6° | 179.9° |
| C4 | C5 | N2 | C6 | 21.0° | 33.3° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C18 | N7 | 0.6° | 0.1° |
| C4 | C5 | C18 | H18 | 179.3° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 179.4° |
| C4 | C5 | N2 | HN2 | 159.0° | 146.7° |
| H4 | C4 | C5 | C18 | 179.0° | 180.0° |
| H4 | C4 | C5 | N2 | 0.5° | 0.1° |
| H4 | C4 | C3 | C2 | 179.6° | 179.7° |
| H4 | C4 | C3 | H3 | 0.4° | 0.3° |
| C18 | C5 | N2 | C6 | 160.4° | 146.8° |
| C5 | C18 | N7 | C2 | 0.2° | 0.5° |
| C5 | C18 | N7 | H18 | 180.0° | 179.9° |
| C18 | C5 | N2 | HN2 | 19.6° | 33.2° |
| C5 | N2 | C6 | HN2 | 180.0° | 179.9° |
| C5 | N2 | C6 | N6 | 164.1° | 5.6° |
| N2 | C5 | C18 | N7 | 179.2° | 180.0° |
| N2 | C5 | C18 | H18 | 0.7° | 0.1° |
| N2 | C6 | N6 | C17 | 179.7° | 179.9° |
| C6 | N6 | C17 | C16 | 0.1° | 0.0° |
| C6 | N6 | C17 | H17 | 179.9° | 180.0° |
| N6 | C6 | N2 | HN2 | 15.9° | 174.5° |
| C7 | N4 | C8 | C14 | 45.5° | 118.7° |
| C7 | N4 | C8 | C9 | 78.9° | 118.6° |
| C7 | N4 | C8 | N5 | 179.3° | 179.9° |
| C7 | N4 | C8 | H8 | 162.4° | 0.1° |
| C7 | N4 | N5 | C15 | 0.4° | 0.1° |
| N4 | C7 | C16 | C15 | 0.0° | 0.0° |
| N4 | C7 | C16 | C17 | 179.9° | 180.0° |
| C16 | C7 | N4 | C8 | 179.6° | 180.0° |
| C7 | C16 | C15 | N5 | 0.3° | 0.0° |
| C7 | C16 | C15 | C17 | 179.9° | 180.0° |
| C7 | C16 | C15 | H15 | 179.7° | 180.0° |
| C7 | C16 | C17 | N6 | 0.0° | 0.0° |
| C7 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C7 | N4 | N5 | 0.3° | 0.1° |
| C14 | C8 | C9 | N4 | 121.6° | 120.6° |
| C14 | C8 | C9 | H8 | 116.7° | 120.8° |
| C14 | C8 | N4 | H8 | 116.9° | 118.6° |
| C14 | C8 | C9 | C10 | 14.2° | 80.1° |
| C8 | C14 | C13 | C12 | 88.9° | 80.0° |
| C8 | C14 | C13 | H14 | 120.0° | 120.7° |
| C8 | C14 | C13 | H14A | 120.0° | 120.8° |
| C8 | C14 | C13 | H13 | 151.0° | 39.7° |
| C8 | C14 | C13 | H13A | 31.1° | 160.1° |
| C14 | C8 | N4 | N5 | 135.2° | 61.4° |
| C8 | C14 | H14 | H14A | 119.3° | 118.6° |
| C14 | C8 | C9 | H9 | 105.8° | 39.6° |
| C14 | C8 | C9 | H9A | 134.2° | 160.2° |
| C9 | C8 | N4 | H8 | 118.7° | 118.7° |
| C8 | C9 | C10 | C11 | 61.2° | 94.2° |
| C8 | C9 | C10 | H9 | 120.0° | 119.7° |
| C8 | C9 | C10 | H9A | 120.0° | 119.6° |
| C8 | C9 | C10 | H10 | 178.8° | 26.7° |
| C8 | C9 | C10 | H10A | 58.8° | 145.2° |
| C9 | C8 | C14 | C13 | 78.5° | 62.1° |
| C9 | C8 | N4 | N5 | 100.4° | 61.4° |
| C9 | C8 | C14 | H14 | 161.5° | 177.3° |
| C9 | C8 | C14 | H14A | 41.5° | 58.7° |
| C8 | C9 | H9 | H9A | 117.2° | 120.5° |
| N4 | C8 | C9 | C10 | 135.8° | 159.3° |
| N4 | C8 | C14 | C13 | 161.5° | 177.3° |
| C8 | N4 | N5 | C15 | 179.9° | 180.0° |
| N4 | C8 | C14 | H14 | 41.4° | 56.6° |
| N4 | C8 | C14 | H14A | 78.5° | 61.9° |
| N4 | C8 | C9 | H9 | 15.8° | 81.0° |
| N4 | C8 | C9 | H9A | 104.2° | 39.6° |
| H8 | C8 | C9 | C10 | 102.5° | 40.7° |
| H8 | C8 | C14 | C13 | 39.9° | 58.7° |
| H8 | C8 | N4 | N5 | 18.2° | 180.0° |
| H8 | C8 | C14 | H14 | 80.1° | 62.0° |
| H8 | C8 | C14 | H14A | 159.9° | 179.5° |
| H8 | C8 | C9 | H9 | 137.5° | 160.4° |
| H8 | C8 | C9 | H9A | 17.5° | 79.0° |
| C11 | C10 | C9 | H10 | 120.0° | 120.8° |
| C11 | C10 | C9 | H10A | 120.0° | 120.7° |
| C11 | C10 | H10 | H10A | 118.6° | 118.5° |
| C10 | C11 | C12 | C13 | 74.5° | 41.8° |
| C10 | C11 | C12 | H11 | 120.0° | 120.8° |
| C10 | C11 | C12 | H11A | 120.0° | 120.9° |
| C10 | C11 | C12 | H12 | 165.5° | 162.5° |
| C10 | C11 | C12 | H12A | 45.5° | 79.0° |
| C10 | C11 | H11 | H11A | 120.2° | 118.3° |
| C11 | C10 | C9 | H9 | 178.8° | 25.5° |
| C11 | C10 | C9 | H9A | 58.8° | 146.2° |
| C9 | C10 | H10 | H10A | 118.6° | 118.5° |
| C9 | C10 | C11 | C12 | 93.8° | 41.7° |
| C9 | C10 | C11 | H11 | 146.2° | 79.2° |
| C9 | C10 | C11 | H11A | 26.2° | 162.6° |
| C10 | C9 | H9 | H9A | 117.1° | 120.5° |
| H10 | C10 | C11 | C12 | 146.2° | 79.1° |
| H10 | C10 | C11 | H11 | 26.2° | 160.0° |
| H10 | C10 | C11 | H11A | 93.8° | 41.8° |
| H10 | C10 | C9 | H9 | 58.7° | 146.4° |
| H10 | C10 | C9 | H9A | 61.2° | 93.0° |
| H10A | C10 | C11 | C12 | 26.1° | 162.3° |
| H10A | C10 | C11 | H11 | 93.8° | 41.5° |
| H10A | C10 | C11 | H11A | 146.2° | 76.7° |
| H10A | C10 | C9 | H9 | 61.3° | 95.2° |
| H10A | C10 | C9 | H9A | 178.8° | 25.5° |
| C12 | C13 | C14 | H13 | 120.0° | 119.7° |
| C12 | C13 | C14 | H13A | 120.0° | 119.9° |
| C12 | C13 | H13 | H13A | 119.1° | 120.7° |
| C12 | C13 | C14 | H14 | 151.0° | 159.3° |
| C12 | C13 | C14 | H14A | 31.1° | 40.8° |
| C13 | C12 | C11 | H12 | 120.0° | 120.8° |
| C13 | C12 | C11 | H12A | 120.0° | 120.8° |
| C13 | C12 | H12 | H12A | 119.6° | 118.5° |
| C13 | C12 | C11 | H11 | 165.5° | 162.6° |
| C13 | C12 | C11 | H11A | 45.5° | 79.1° |
| C14 | C13 | H13 | H13A | 119.1° | 120.4° |
| C13 | C14 | H14 | H14A | 119.3° | 118.5° |
| C14 | C13 | C12 | C11 | 69.2° | 94.2° |
| C14 | C13 | C12 | H12 | 170.8° | 145.1° |
| C14 | C13 | C12 | H12A | 50.8° | 26.6° |
| H13 | C13 | C14 | H14 | 31.0° | 81.0° |
| H13 | C13 | C14 | H14A | 88.9° | 160.5° |
| H13 | C13 | C12 | C11 | 170.8° | 25.5° |
| H13 | C13 | C12 | H12 | 50.8° | 95.2° |
| H13 | C13 | C12 | H12A | 69.3° | 146.3° |
| H13A | C13 | C14 | H14 | 89.0° | 39.4° |
| H13A | C13 | C14 | H14A | 151.1° | 79.1° |
| H13A | C13 | C12 | C11 | 50.8° | 146.1° |
| H13A | C13 | C12 | H12 | 69.2° | 25.3° |
| H13A | C13 | C12 | H12A | 170.8° | 93.1° |
| N5 | C15 | C16 | H15 | 180.0° | 180.0° |
| N5 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C16 | C17 | N6 | 179.9° | 179.9° |
| C15 | C16 | C17 | H17 | 0.1° | 0.1° |
| C16 | C15 | N5 | N4 | 0.4° | 0.0° |
| H15 | C15 | C16 | C17 | 0.4° | 0.0° |
| H15 | C15 | N5 | N4 | 179.6° | 180.0° |
| C16 | C17 | N6 | H17 | 180.0° | 180.0° |
| O2 | S | O1 | C1 | 120.4° | 131.5° |
| O2 | S | C1 | H1 | 56.9° | 51.6° |
| O2 | S | C1 | H1A | 63.1° | 68.4° |
| O2 | S | C1 | H1B | 176.9° | 171.7° |
| O1 | S | C1 | H1 | 61.3° | 171.6° |
| O1 | S | C1 | H1A | 178.7° | 68.4° |
| O1 | S | C1 | H1B | 58.7° | 51.6° |
| S | C1 | H1 | H1A | 120.0° | 120.0° |
| S | C1 | H1 | H1B | 120.0° | 120.0° |
| S | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C3 | C2 | N7 | C18 | 0.8° | 0.8° |
| C2 | N7 | C18 | H18 | 179.8° | 179.4° |
| N7 | C2 | C3 | H3 | 179.6° | 180.0° |
| C11 | C12 | H12 | H12A | 119.6° | 118.5° |
| C12 | C11 | H11 | H11A | 120.3° | 118.4° |
| H12 | C12 | C11 | H11 | 45.5° | 76.6° |
| H12 | C12 | C11 | H11A | 74.5° | 41.6° |
| H12A | C12 | C11 | H11 | 74.5° | 41.8° |
| H12A | C12 | C11 | H11A | 165.5° | 160.0° |
