161
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| C2 | O24 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C25 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.46Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.51Å | 1.38Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | O28 | sing | 1.34Å | 1.23Å | |
| C26 | O27 | doub | 1.21Å | 1.23Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| N4 | C5 | sing | 1.35Å | 1.34Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | O29 | doub | 1.22Å | 1.22Å | |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | N13 | sing | 1.46Å | 1.45Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | S14 | sing | 1.66Å | 1.71Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| S14 | O30 | doub | 1.42Å | 1.46Å | |
| S14 | O31 | doub | 1.42Å | 1.48Å | |
| S14 | C15 | sing | 1.76Å | 1.73Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | O23 | sing | 1.36Å | 1.25Å | |
| C18 | C17 | doub | 1.40Å | 1.46Å | Aromatic |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C17 | C21 | sing | 1.47Å | 1.49Å | |
| C21 | O32 | sing | 1.35Å | 1.24Å | |
| C21 | O22 | doub | 1.22Å | 1.24Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11A | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13A | 109.5° | 109.5° |
| C1 | C2 | O24 | 118.5° | 120.0° |
| C1 | C2 | C3 | 121.8° | 120.0° |
| H11A | C1 | H12 | 109.5° | 109.4° |
| H11A | C1 | H13A | 109.4° | 109.5° |
| H12 | C1 | H13A | 109.5° | 109.5° |
| O24 | C2 | C3 | 119.5° | 120.0° |
| C2 | C3 | C25 | 113.6° | 109.5° |
| C2 | C3 | N4 | 115.6° | 109.5° |
| C2 | C3 | H3 | 101.3° | 109.5° |
| C25 | C3 | N4 | 107.5° | 109.5° |
| C25 | C3 | H3 | 110.5° | 109.4° |
| C3 | C25 | C26 | 113.4° | 109.5° |
| C3 | C25 | H251 | 107.3° | 109.5° |
| C3 | C25 | H252 | 108.2° | 109.5° |
| N4 | C3 | H3 | 108.1° | 109.4° |
| C3 | N4 | C5 | 121.5° | 120.0° |
| C3 | N4 | H4 | 119.3° | 120.0° |
| C26 | C25 | H251 | 107.3° | 109.4° |
| C26 | C25 | H252 | 108.2° | 109.5° |
| C25 | C26 | O28 | 120.1° | 120.0° |
| C25 | C26 | O27 | 122.1° | 120.0° |
| H251 | C25 | H252 | 112.6° | 109.5° |
| O28 | C26 | O27 | 117.7° | 120.0° |
| C26 | O28 | H28 | 109.5° | 120.0° |
| C5 | N4 | H4 | 119.3° | 120.0° |
| N4 | C5 | O29 | 119.9° | 120.0° |
| N4 | C5 | C6 | 121.0° | 120.0° |
| O29 | C5 | C6 | 119.1° | 120.0° |
| C5 | C6 | C7 | 121.9° | 120.1° |
| C5 | C6 | C11 | 118.1° | 120.1° |
| C7 | C6 | C11 | 120.0° | 119.7° |
| C6 | C7 | C8 | 122.6° | 119.8° |
| C6 | C7 | H7 | 118.7° | 120.1° |
| C6 | C11 | C10 | 118.0° | 119.8° |
| C6 | C11 | H11 | 121.0° | 120.1° |
| C8 | C7 | H7 | 118.7° | 120.1° |
| C7 | C8 | C9 | 117.3° | 120.2° |
| C7 | C8 | H8 | 121.4° | 119.9° |
| C9 | C8 | H8 | 121.4° | 119.9° |
| C8 | C9 | C10 | 119.6° | 120.3° |
| C8 | C9 | C12 | 119.8° | 119.9° |
| C10 | C11 | H11 | 121.0° | 120.1° |
| C11 | C10 | C9 | 122.5° | 120.2° |
| C11 | C10 | H10 | 118.7° | 119.9° |
| C9 | C10 | H10 | 118.8° | 119.9° |
| C10 | C9 | C12 | 120.5° | 119.9° |
| C9 | C12 | N13 | 105.2° | 109.5° |
| C9 | C12 | H121 | 111.8° | 109.4° |
| C9 | C12 | H122 | 110.9° | 109.4° |
| N13 | C12 | H121 | 111.8° | 109.5° |
| N13 | C12 | H122 | 110.9° | 109.5° |
| C12 | N13 | S14 | 116.8° | 120.0° |
| C12 | N13 | H13 | 107.1° | 120.0° |
| H121 | C12 | H122 | 106.3° | 109.4° |
| S14 | N13 | H13 | 107.1° | 120.0° |
| N13 | S14 | O30 | 107.0° | 105.8° |
| N13 | S14 | O31 | 104.3° | 105.8° |
| N13 | S14 | C15 | 105.2° | 107.4° |
| O30 | S14 | O31 | 122.1° | 125.4° |
| O30 | S14 | C15 | 107.1° | 105.8° |
| O31 | S14 | C15 | 110.0° | 105.7° |
| S14 | C15 | C16 | 116.9° | 119.8° |
| S14 | C15 | C20 | 121.5° | 119.8° |
| C16 | C15 | C20 | 121.6° | 120.3° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C15 | C20 | C19 | 119.6° | 120.4° |
| C15 | C20 | H20 | 120.2° | 119.8° |
| C17 | C16 | H16 | 119.9° | 120.1° |
| C16 | C17 | C18 | 118.9° | 119.6° |
| C16 | C17 | C21 | 122.1° | 120.2° |
| C19 | C20 | H20 | 120.2° | 119.8° |
| C20 | C19 | C18 | 121.2° | 120.1° |
| C20 | C19 | H19 | 119.4° | 120.0° |
| C18 | C19 | H19 | 119.4° | 119.9° |
| C19 | C18 | O23 | 123.1° | 120.1° |
| C19 | C18 | C17 | 118.6° | 119.7° |
| O23 | C18 | C17 | 118.2° | 120.2° |
| C18 | O23 | H23 | 109.5° | 106.8° |
| C18 | C17 | C21 | 119.0° | 120.2° |
| C17 | C21 | O32 | 118.7° | 120.0° |
| C17 | C21 | O22 | 118.8° | 120.0° |
| O32 | C21 | O22 | 122.5° | 120.1° |
| C21 | O32 | H32 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11A | H12 | 120.0° | 119.9° |
| C2 | C1 | H11A | H13A | 120.0° | 120.0° |
| C2 | C1 | H12 | H13A | 120.0° | 120.0° |
| C1 | C2 | O24 | C3 | 175.3° | 180.0° |
| C1 | C2 | C3 | C25 | 142.9° | 75.0° |
| C1 | C2 | C3 | N4 | 17.9° | 165.0° |
| C1 | C2 | C3 | H3 | 98.7° | 45.0° |
| H11A | C1 | H12 | H13A | 120.0° | 120.0° |
| H11A | C1 | C2 | O24 | 134.8° | 90.0° |
| H11A | C1 | C2 | C3 | 40.4° | 90.0° |
| H12 | C1 | C2 | O24 | 105.2° | 150.0° |
| H12 | C1 | C2 | C3 | 79.6° | 29.9° |
| H13A | C1 | C2 | O24 | 14.8° | 30.0° |
| H13A | C1 | C2 | C3 | 160.3° | 150.0° |
| O24 | C2 | C3 | C25 | 42.0° | 105.0° |
| O24 | C2 | C3 | N4 | 167.0° | 15.0° |
| O24 | C2 | C3 | H3 | 76.4° | 135.0° |
| C2 | C3 | C25 | N4 | 129.2° | 120.0° |
| C2 | C3 | C25 | H3 | 113.0° | 120.0° |
| C2 | C3 | N4 | H3 | 112.7° | 120.0° |
| C2 | C3 | C25 | C26 | 158.0° | 175.0° |
| C2 | C3 | C25 | H251 | 39.7° | 65.0° |
| C2 | C3 | C25 | H252 | 82.0° | 55.0° |
| C2 | C3 | N4 | C5 | 102.8° | 85.0° |
| C2 | C3 | N4 | H4 | 77.3° | 95.0° |
| C25 | C3 | N4 | H3 | 119.3° | 120.0° |
| C3 | C25 | C26 | H251 | 118.3° | 120.0° |
| C3 | C25 | C26 | H252 | 120.0° | 120.0° |
| C3 | C25 | H251 | H252 | 118.9° | 120.0° |
| C3 | C25 | C26 | O28 | 20.1° | 180.0° |
| C3 | C25 | C26 | O27 | 159.8° | 0.0° |
| C25 | C3 | N4 | C5 | 129.2° | 155.0° |
| C25 | C3 | N4 | H4 | 50.8° | 25.0° |
| N4 | C3 | C25 | C26 | 72.8° | 65.0° |
| N4 | C3 | C25 | H251 | 169.0° | 55.0° |
| N4 | C3 | C25 | H252 | 47.3° | 175.0° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | O29 | 15.5° | 0.0° |
| C3 | N4 | C5 | C6 | 162.3° | 180.0° |
| H3 | C3 | C25 | C26 | 45.0° | 55.0° |
| H3 | C3 | C25 | H251 | 73.3° | 174.9° |
| H3 | C3 | C25 | H252 | 165.0° | 65.0° |
| H3 | C3 | N4 | C5 | 9.9° | 35.0° |
| H3 | C3 | N4 | H4 | 170.1° | 145.0° |
| C26 | C25 | H251 | H252 | 118.9° | 120.0° |
| C25 | C26 | O28 | O27 | 179.9° | 180.0° |
| C25 | C26 | O28 | H28 | 179.9° | 180.0° |
| H251 | C25 | C26 | O28 | 98.2° | 60.0° |
| H251 | C25 | C26 | O27 | 81.9° | 120.0° |
| H252 | C25 | C26 | O28 | 140.1° | 60.0° |
| H252 | C25 | C26 | O27 | 39.8° | 120.0° |
| O27 | C26 | O28 | H28 | 0.0° | 0.0° |
| N4 | C5 | O29 | C6 | 177.9° | 180.0° |
| N4 | C5 | C6 | C7 | 7.8° | 180.0° |
| N4 | C5 | C6 | C11 | 170.9° | 0.3° |
| H4 | N4 | C5 | O29 | 164.5° | 180.0° |
| H4 | N4 | C5 | C6 | 17.7° | 0.0° |
| O29 | C5 | C6 | C7 | 174.4° | 0.0° |
| O29 | C5 | C6 | C11 | 7.0° | 179.7° |
| C5 | C6 | C7 | C11 | 178.6° | 179.6° |
| C5 | C6 | C7 | C8 | 179.2° | 179.9° |
| C5 | C6 | C7 | H7 | 0.8° | 0.1° |
| C5 | C6 | C11 | C10 | 178.9° | 179.8° |
| C5 | C6 | C11 | H11 | 1.1° | 0.4° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.8° | 0.0° |
| C6 | C7 | C8 | H8 | 178.2° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.6° |
| C7 | C6 | C11 | H11 | 179.8° | 180.0° |
| C11 | C6 | C7 | C8 | 0.6° | 0.3° |
| C11 | C6 | C7 | H7 | 179.4° | 179.8° |
| C6 | C11 | C10 | H11 | 180.0° | 179.4° |
| C6 | C11 | C10 | C9 | 1.1° | 0.5° |
| C6 | C11 | C10 | H10 | 178.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 2.6° | 0.1° |
| C7 | C8 | C9 | C12 | 179.7° | 180.0° |
| H7 | C7 | C8 | C9 | 178.2° | 179.9° |
| H7 | C7 | C8 | H8 | 1.8° | 0.0° |
| C8 | C9 | C10 | C11 | 2.3° | 0.2° |
| C8 | C9 | C10 | C12 | 177.1° | 179.9° |
| C8 | C9 | C10 | H10 | 177.7° | 180.0° |
| C8 | C9 | C12 | N13 | 113.1° | 90.0° |
| C8 | C9 | C12 | H121 | 8.5° | 150.0° |
| C8 | C9 | C12 | H122 | 126.9° | 30.1° |
| H8 | C8 | C9 | C10 | 177.4° | 180.0° |
| H8 | C8 | C9 | C12 | 0.3° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | C12 | 179.4° | 179.7° |
| H11 | C11 | C10 | C9 | 178.9° | 180.0° |
| H11 | C11 | C10 | H10 | 1.1° | 0.3° |
| C10 | C9 | C12 | N13 | 69.8° | 89.9° |
| C10 | C9 | C12 | H121 | 168.6° | 30.1° |
| C10 | C9 | C12 | H122 | 50.2° | 150.0° |
| H10 | C10 | C9 | C12 | 0.6° | 0.1° |
| C9 | C12 | N13 | H121 | 121.6° | 120.0° |
| C9 | C12 | N13 | H122 | 120.0° | 120.0° |
| C9 | C12 | H121 | H122 | 121.1° | 119.9° |
| C9 | C12 | N13 | S14 | 165.3° | 165.0° |
| C9 | C12 | N13 | H13 | 74.7° | 15.0° |
| N13 | C12 | H121 | H122 | 121.2° | 120.1° |
| C12 | N13 | S14 | H13 | 120.0° | 179.9° |
| C12 | N13 | S14 | O30 | 166.7° | 47.6° |
| C12 | N13 | S14 | O31 | 62.6° | 177.6° |
| C12 | N13 | S14 | C15 | 53.1° | 65.0° |
| H121 | C12 | N13 | S14 | 73.2° | 45.0° |
| H121 | C12 | N13 | H13 | 46.9° | 135.0° |
| H122 | C12 | N13 | S14 | 45.3° | 75.0° |
| H122 | C12 | N13 | H13 | 165.3° | 105.0° |
| N13 | S14 | O30 | O31 | 119.8° | 123.1° |
| N13 | S14 | O30 | C15 | 112.4° | 113.7° |
| N13 | S14 | O31 | C15 | 112.3° | 113.7° |
| N13 | S14 | C15 | C16 | 66.8° | 90.3° |
| N13 | S14 | C15 | C20 | 112.1° | 90.0° |
| H13 | N13 | S14 | O30 | 46.7° | 132.3° |
| H13 | N13 | S14 | O31 | 177.3° | 2.5° |
| H13 | N13 | S14 | C15 | 67.0° | 115.0° |
| O30 | S14 | O31 | C15 | 126.6° | 123.1° |
| O30 | S14 | C15 | C16 | 46.8° | 22.3° |
| O30 | S14 | C15 | C20 | 134.2° | 157.4° |
| O31 | S14 | C15 | C16 | 178.5° | 157.1° |
| O31 | S14 | C15 | C20 | 0.4° | 22.6° |
| S14 | C15 | C16 | C20 | 178.9° | 179.7° |
| S14 | C15 | C16 | C17 | 179.7° | 179.8° |
| S14 | C15 | C16 | H16 | 0.3° | 0.3° |
| S14 | C15 | C20 | C19 | 179.6° | 180.0° |
| S14 | C15 | C20 | H20 | 0.4° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.5° |
| C16 | C15 | C20 | C19 | 1.5° | 0.3° |
| C16 | C15 | C20 | H20 | 178.5° | 179.8° |
| C15 | C16 | C17 | C18 | 0.9° | 0.5° |
| C15 | C16 | C17 | C21 | 178.6° | 179.7° |
| C20 | C15 | C16 | C17 | 0.8° | 0.5° |
| C20 | C15 | C16 | H16 | 179.2° | 179.9° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C15 | C20 | C19 | H19 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 1.8° | 0.2° |
| C16 | C17 | C18 | O23 | 177.9° | 179.7° |
| C16 | C17 | C18 | C21 | 177.8° | 179.7° |
| C16 | C17 | C21 | O32 | 0.8° | 0.3° |
| C16 | C17 | C21 | O22 | 176.6° | 179.8° |
| H16 | C16 | C17 | C18 | 179.1° | 180.0° |
| H16 | C16 | C17 | C21 | 1.4° | 0.2° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | O23 | 178.6° | 180.0° |
| C20 | C19 | C18 | C17 | 1.1° | 0.0° |
| H20 | C20 | C19 | C18 | 179.5° | 179.9° |
| H20 | C20 | C19 | H19 | 0.5° | 0.1° |
| C19 | C18 | O23 | C17 | 179.7° | 180.0° |
| C19 | C18 | O23 | H23 | 67.3° | 90.0° |
| C19 | C18 | C17 | C21 | 179.6° | 180.0° |
| H19 | C19 | C18 | O23 | 1.4° | 0.0° |
| H19 | C19 | C18 | C17 | 178.9° | 180.0° |
| O23 | C18 | C17 | C21 | 0.2° | 0.0° |
| C17 | C18 | O23 | H23 | 113.0° | 90.0° |
| C18 | C17 | C21 | O32 | 178.4° | 180.0° |
| C18 | C17 | C21 | O22 | 1.1° | 0.0° |
| C17 | C21 | O32 | O22 | 177.2° | 180.0° |
| C17 | C21 | O32 | H32 | 177.2° | 180.0° |
| O22 | C21 | O32 | H32 | 0.0° | 0.0° |
