S25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| N | C19 | sing | 1.39Å | 1.43Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| N20 | C17 | sing | 1.39Å | 1.40Å | |
| N20 | C10 | sing | 1.39Å | 1.36Å | |
| N13 | C10 | doub | 1.30Å | 1.32Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.37Å | Aromatic |
| C17 | N16 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.72Å | Aromatic |
| C11 | C4 | sing | 1.48Å | 1.45Å | |
| C4 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N8 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | N23 | sing | 1.35Å | 1.38Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| N23 | C24 | sing | 1.47Å | 1.45Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | N26 | sing | 1.47Å | 1.49Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| N26 | H22 | sing | 1.01Å | 1.00Å | |
| N26 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C3 | 108.8° | 109.3° |
| C2 | O | C1 | 111.1° | 113.7° |
| O | C2 | H5 | 109.7° | 109.6° |
| O | C2 | H6 | 109.7° | 109.5° |
| C2 | C3 | N | 108.7° | 109.2° |
| C3 | C2 | H5 | 109.7° | 109.5° |
| C3 | C2 | H6 | 109.7° | 109.5° |
| C2 | C3 | H7 | 109.7° | 109.5° |
| C2 | C3 | H8 | 109.7° | 109.6° |
| O | C1 | C | 109.0° | 109.3° |
| O | C1 | H3 | 109.6° | 109.6° |
| O | C1 | H4 | 109.6° | 109.6° |
| C1 | C | N | 109.3° | 109.3° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C | C1 | H3 | 109.6° | 109.5° |
| C | C1 | H4 | 109.6° | 109.5° |
| C3 | N | C | 119.0° | 110.8° |
| C3 | N | C19 | 116.2° | 111.0° |
| N | C3 | H7 | 109.7° | 109.5° |
| N | C3 | H8 | 109.7° | 109.5° |
| C | N | C19 | 115.9° | 111.0° |
| N | C | H1 | 109.5° | 109.6° |
| N | C | H2 | 109.6° | 109.5° |
| N | C19 | C18 | 121.8° | 120.8° |
| N | C19 | C14 | 121.4° | 120.8° |
| C19 | C18 | C17 | 121.6° | 119.0° |
| C18 | C19 | C14 | 116.7° | 118.3° |
| C19 | C18 | H15 | 119.2° | 120.5° |
| C18 | C17 | N20 | 115.6° | 119.7° |
| C18 | C17 | N16 | 121.1° | 120.7° |
| C17 | C18 | H15 | 119.2° | 120.5° |
| C19 | C14 | C15 | 118.7° | 119.2° |
| C19 | C14 | H13 | 120.6° | 120.4° |
| C17 | N20 | C10 | 126.3° | 120.0° |
| N20 | C17 | N16 | 123.3° | 119.6° |
| C17 | N20 | H16 | 116.9° | 120.0° |
| N20 | C10 | N13 | 120.3° | 124.8° |
| N20 | C10 | S | 125.4° | 124.9° |
| C10 | N20 | H16 | 116.9° | 120.0° |
| C10 | N13 | C12 | 110.7° | 117.0° |
| N13 | C10 | S | 114.3° | 110.3° |
| N13 | C12 | C11 | 116.1° | 114.3° |
| N13 | C12 | H12 | 122.0° | 122.8° |
| C17 | N16 | C15 | 117.4° | 121.8° |
| C10 | S | C11 | 90.0° | 90.4° |
| C14 | C15 | N16 | 124.5° | 121.0° |
| C15 | C14 | H13 | 120.7° | 120.4° |
| C14 | C15 | H14 | 117.8° | 119.5° |
| C12 | C11 | S | 108.8° | 107.9° |
| C12 | C11 | C4 | 128.5° | 126.0° |
| C11 | C12 | H12 | 121.9° | 122.8° |
| N16 | C15 | H14 | 117.8° | 119.5° |
| S | C11 | C4 | 122.2° | 126.0° |
| C11 | C4 | C9 | 117.9° | 120.5° |
| C11 | C4 | C5 | 123.2° | 120.5° |
| C9 | C4 | C5 | 118.6° | 119.0° |
| C4 | C9 | N8 | 125.3° | 120.9° |
| C4 | C9 | H11 | 117.4° | 119.5° |
| C4 | C5 | C6 | 117.6° | 118.2° |
| C4 | C5 | H9 | 121.2° | 120.9° |
| C9 | N8 | C7 | 114.6° | 122.0° |
| N8 | C9 | H11 | 117.4° | 119.6° |
| C5 | C6 | C7 | 118.7° | 119.1° |
| C5 | C6 | C21 | 124.1° | 120.5° |
| C6 | C5 | H9 | 121.2° | 121.0° |
| N8 | C7 | C6 | 125.2° | 120.9° |
| N8 | C7 | H10 | 117.4° | 119.5° |
| C7 | C6 | C21 | 117.1° | 120.4° |
| C6 | C7 | H10 | 117.4° | 119.6° |
| C6 | C21 | N23 | 116.2° | 120.0° |
| C6 | C21 | O22 | 118.4° | 120.0° |
| N23 | C21 | O22 | 125.4° | 120.0° |
| C21 | N23 | C24 | 120.8° | 119.9° |
| C21 | N23 | H17 | 119.6° | 120.0° |
| N23 | C24 | C25 | 112.1° | 109.4° |
| C24 | N23 | H17 | 119.6° | 120.0° |
| N23 | C24 | H18 | 108.6° | 109.5° |
| N23 | C24 | H19 | 108.6° | 109.5° |
| C24 | C25 | N26 | 110.2° | 109.4° |
| C25 | C24 | H18 | 108.6° | 109.5° |
| C25 | C24 | H19 | 108.6° | 109.5° |
| C24 | C25 | H20 | 109.2° | 109.5° |
| C24 | C25 | H21 | 109.2° | 109.5° |
| N26 | C25 | H20 | 109.2° | 109.5° |
| N26 | C25 | H21 | 109.2° | 109.5° |
| C25 | N26 | H22 | 109.5° | 111.0° |
| C25 | N26 | H23 | 109.4° | 111.0° |
| H1 | C | H2 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.3° | 109.5° |
| H5 | C2 | H6 | 109.2° | 109.5° |
| H7 | C3 | H8 | 109.2° | 109.5° |
| H18 | C24 | H19 | 110.3° | 109.5° |
| H20 | C25 | H21 | 109.7° | 109.5° |
| H22 | N26 | H23 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C3 | H5 | 120.0° | 120.0° |
| O | C2 | C3 | H6 | 120.0° | 120.0° |
| C2 | O | C1 | C | 65.9° | 58.7° |
| O | C2 | C3 | N | 53.5° | 56.8° |
| C2 | O | C1 | H3 | 54.1° | 61.3° |
| C2 | O | C1 | H4 | 174.1° | 178.6° |
| O | C2 | H5 | H6 | 120.3° | 120.1° |
| O | C2 | C3 | H7 | 66.5° | 63.1° |
| O | C2 | C3 | H8 | 173.5° | 176.8° |
| C3 | C2 | O | C1 | 66.9° | 58.7° |
| C2 | C3 | N | H7 | 120.0° | 119.9° |
| C2 | C3 | N | H8 | 120.0° | 120.0° |
| C2 | C3 | N | C | 46.3° | 58.6° |
| C2 | C3 | N | C19 | 99.7° | 177.6° |
| C3 | C2 | H5 | H6 | 120.3° | 120.0° |
| C2 | C3 | H7 | H8 | 120.3° | 120.1° |
| O | C1 | C | H3 | 120.0° | 120.0° |
| O | C1 | C | H4 | 120.0° | 120.0° |
| O | C1 | C | N | 51.9° | 56.8° |
| O | C1 | C | H1 | 171.9° | 176.8° |
| O | C1 | C | H2 | 68.1° | 63.1° |
| O | C1 | H3 | H4 | 120.2° | 120.2° |
| C1 | O | C2 | H5 | 173.1° | 61.2° |
| C1 | O | C2 | H6 | 53.2° | 178.7° |
| C1 | C | N | C3 | 45.7° | 58.5° |
| C1 | C | N | H1 | 120.0° | 120.0° |
| C1 | C | N | H2 | 120.0° | 119.9° |
| C1 | C | N | C19 | 100.5° | 177.6° |
| C1 | C | H1 | H2 | 120.1° | 120.0° |
| C | C1 | H3 | H4 | 120.2° | 120.0° |
| C3 | N | C | C19 | 146.1° | 123.8° |
| C3 | N | C19 | C18 | 25.5° | 56.3° |
| C3 | N | C19 | C14 | 157.8° | 123.2° |
| C3 | N | C | H1 | 165.7° | 178.5° |
| C3 | N | C | H2 | 74.4° | 61.3° |
| N | C3 | C2 | H5 | 173.5° | 63.1° |
| N | C3 | C2 | H6 | 66.5° | 176.8° |
| N | C3 | H7 | H8 | 120.3° | 120.1° |
| C | N | C19 | C18 | 172.5° | 180.0° |
| C | N | C19 | C14 | 10.7° | 0.6° |
| N | C | H1 | H2 | 120.1° | 120.1° |
| N | C | C1 | H3 | 68.0° | 63.2° |
| N | C | C1 | H4 | 171.9° | 176.8° |
| C | N | C3 | H7 | 73.7° | 61.3° |
| C | N | C3 | H8 | 166.3° | 178.5° |
| N | C19 | C18 | C14 | 176.9° | 179.5° |
| N | C19 | C18 | C17 | 178.0° | 180.0° |
| N | C19 | C14 | C15 | 177.0° | 180.0° |
| C19 | N | C | H1 | 19.5° | 57.6° |
| C19 | N | C | H2 | 139.5° | 62.5° |
| C19 | N | C3 | H7 | 140.3° | 62.5° |
| C19 | N | C3 | H8 | 20.3° | 57.6° |
| N | C19 | C14 | H13 | 2.9° | 0.3° |
| N | C19 | C18 | H15 | 2.1° | 0.5° |
| C19 | C18 | C17 | H15 | 180.0° | 179.5° |
| C19 | C18 | C17 | N20 | 179.2° | 179.8° |
| C19 | C18 | C17 | N16 | 2.0° | 0.2° |
| C18 | C19 | C14 | C15 | 0.1° | 0.5° |
| C18 | C19 | C14 | H13 | 179.9° | 179.8° |
| C17 | C18 | C19 | C14 | 1.0° | 0.5° |
| C18 | C17 | N20 | N16 | 178.8° | 180.0° |
| C18 | C17 | N20 | C10 | 174.1° | 174.7° |
| C18 | C17 | N16 | C15 | 1.9° | 0.1° |
| C18 | C17 | N20 | H16 | 5.9° | 5.3° |
| C19 | C14 | C15 | H13 | 180.0° | 179.7° |
| C19 | C14 | C15 | N16 | 0.1° | 0.2° |
| C19 | C14 | C15 | H14 | 179.9° | 179.8° |
| C14 | C19 | C18 | H15 | 179.0° | 180.0° |
| C17 | N20 | C10 | H16 | 180.0° | 180.0° |
| C17 | N20 | C10 | N13 | 179.6° | 5.3° |
| C17 | N20 | C10 | S | 0.7° | 174.8° |
| N20 | C17 | N16 | C15 | 179.4° | 179.9° |
| N20 | C17 | C18 | H15 | 0.8° | 0.3° |
| N20 | C10 | N13 | S | 179.8° | 179.9° |
| N20 | C10 | N13 | C12 | 178.6° | 180.0° |
| C10 | N20 | C17 | N16 | 7.1° | 5.3° |
| N20 | C10 | S | C11 | 178.6° | 179.9° |
| C10 | N13 | C12 | C11 | 0.6° | 0.0° |
| N13 | C10 | S | C11 | 1.2° | 0.0° |
| C10 | N13 | C12 | H12 | 179.4° | 179.9° |
| N13 | C10 | N20 | H16 | 0.4° | 174.8° |
| C12 | N13 | C10 | S | 1.2° | 0.0° |
| N13 | C12 | C11 | H12 | 180.0° | 180.0° |
| N13 | C12 | C11 | S | 0.3° | 0.0° |
| N13 | C12 | C11 | C4 | 171.9° | 180.0° |
| C17 | N16 | C15 | C14 | 1.0° | 0.1° |
| C17 | N16 | C15 | H14 | 179.0° | 179.9° |
| N16 | C17 | C18 | H15 | 178.0° | 179.7° |
| N16 | C17 | N20 | H16 | 172.8° | 174.8° |
| C10 | S | C11 | C12 | 0.8° | 0.0° |
| C10 | S | C11 | C4 | 172.0° | 180.0° |
| S | C10 | N20 | H16 | 179.3° | 5.1° |
| C14 | C15 | N16 | H14 | 180.0° | 180.0° |
| C12 | C11 | S | C4 | 172.8° | 180.0° |
| C12 | C11 | C4 | C9 | 5.3° | 0.0° |
| C12 | C11 | C4 | C5 | 179.2° | 179.7° |
| N16 | C15 | C14 | H13 | 179.9° | 179.9° |
| S | C11 | C4 | C9 | 165.9° | 180.0° |
| S | C11 | C4 | C5 | 8.0° | 0.2° |
| S | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C4 | C9 | C5 | 174.1° | 179.8° |
| C11 | C4 | C9 | N8 | 176.0° | 179.8° |
| C11 | C4 | C5 | C6 | 174.0° | 179.7° |
| C11 | C4 | C5 | H9 | 6.0° | 0.2° |
| C11 | C4 | C9 | H11 | 4.0° | 0.3° |
| C4 | C11 | C12 | H12 | 8.1° | 0.1° |
| C4 | C9 | N8 | H11 | 180.0° | 179.9° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C9 | N8 | C7 | 2.6° | 0.1° |
| C9 | C4 | C5 | H9 | 179.8° | 180.0° |
| C5 | C4 | C9 | N8 | 1.8° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | C21 | 179.8° | 180.0° |
| C5 | C4 | C9 | H11 | 178.1° | 180.0° |
| C9 | N8 | C7 | C6 | 1.9° | 0.1° |
| C9 | N8 | C7 | H10 | 178.1° | 179.9° |
| C5 | C6 | C7 | N8 | 0.4° | 0.0° |
| C5 | C6 | C7 | C21 | 179.7° | 180.0° |
| C5 | C6 | C21 | N23 | 7.2° | 180.0° |
| C5 | C6 | C21 | O22 | 174.9° | 0.0° |
| C5 | C6 | C7 | H10 | 179.6° | 180.0° |
| N8 | C7 | C6 | H10 | 180.0° | 180.0° |
| N8 | C7 | C6 | C21 | 179.3° | 180.0° |
| C7 | N8 | C9 | H11 | 177.4° | 180.0° |
| C7 | C6 | C21 | N23 | 173.0° | 0.0° |
| C7 | C6 | C21 | O22 | 4.8° | 180.0° |
| C7 | C6 | C5 | H9 | 179.5° | 180.0° |
| C6 | C21 | N23 | O22 | 177.7° | 180.0° |
| C6 | C21 | N23 | C24 | 179.2° | 180.0° |
| C21 | C6 | C5 | H9 | 0.2° | 0.0° |
| C21 | C6 | C7 | H10 | 0.7° | 0.1° |
| C6 | C21 | N23 | H17 | 0.8° | 0.0° |
| C21 | N23 | C24 | H17 | 180.0° | 180.0° |
| C21 | N23 | C24 | C25 | 121.2° | 180.0° |
| C21 | N23 | C24 | H18 | 1.2° | 60.0° |
| C21 | N23 | C24 | H19 | 118.8° | 60.0° |
| O22 | C21 | N23 | C24 | 1.5° | 0.0° |
| O22 | C21 | N23 | H17 | 178.5° | 180.0° |
| N23 | C24 | C25 | H18 | 120.0° | 120.0° |
| N23 | C24 | C25 | H19 | 120.0° | 120.0° |
| N23 | C24 | C25 | N26 | 48.5° | 180.0° |
| N23 | C24 | H18 | H19 | 118.9° | 120.0° |
| N23 | C24 | C25 | H20 | 168.5° | 60.0° |
| N23 | C24 | C25 | H21 | 71.5° | 60.0° |
| C24 | C25 | N26 | H20 | 120.0° | 120.0° |
| C24 | C25 | N26 | H21 | 120.0° | 120.0° |
| C25 | C24 | N23 | H17 | 58.8° | 0.0° |
| C25 | C24 | H18 | H19 | 118.9° | 120.0° |
| C24 | C25 | H20 | H21 | 119.7° | 120.0° |
| C24 | C25 | N26 | H22 | 180.0° | 56.0° |
| C24 | C25 | N26 | H23 | 60.0° | 179.9° |
| N26 | C25 | C24 | H18 | 71.4° | 60.0° |
| N26 | C25 | C24 | H19 | 168.5° | 60.0° |
| N26 | C25 | H20 | H21 | 119.7° | 120.0° |
| C25 | N26 | H22 | H23 | 120.0° | 124.0° |
| H1 | C | C1 | H3 | 52.0° | 56.9° |
| H1 | C | C1 | H4 | 68.1° | 63.2° |
| H2 | C | C1 | H3 | 171.9° | 176.9° |
| H2 | C | C1 | H4 | 51.9° | 56.9° |
| H5 | C2 | C3 | H7 | 53.5° | 176.9° |
| H5 | C2 | C3 | H8 | 66.5° | 56.8° |
| H6 | C2 | C3 | H7 | 173.5° | 56.9° |
| H6 | C2 | C3 | H8 | 53.5° | 63.3° |
| H13 | C14 | C15 | H14 | 0.1° | 0.1° |
| H17 | N23 | C24 | H18 | 178.8° | 120.0° |
| H17 | N23 | C24 | H19 | 61.2° | 120.0° |
| H18 | C24 | C25 | H20 | 48.5° | 180.0° |
| H18 | C24 | C25 | H21 | 168.5° | 60.0° |
| H19 | C24 | C25 | H20 | 71.5° | 60.0° |
| H19 | C24 | C25 | H21 | 48.5° | NaN° |
| H20 | C25 | N26 | H22 | 60.0° | 63.9° |
| H20 | C25 | N26 | H23 | 180.0° | 60.1° |
| H21 | C25 | N26 | H22 | 60.0° | 176.0° |
| H21 | C25 | N26 | H23 | 60.0° | 59.9° |
