JBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C13 | doub | 1.22Å | 1.23Å | |
| C13 | N3 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | sing | 1.46Å | 1.48Å | |
| N3 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C16 | sing | 1.53Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.48Å | |
| C12 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| S | C9 | sing | 1.71Å | 1.74Å | Aromatic |
| C9 | N2 | sing | 1.39Å | 1.41Å | |
| N2 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.44Å | |
| C2 | N | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | N1 | trip | 1.14Å | 1.14Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C13 | N3 | 124.0° | 120.0° |
| O | C13 | C12 | 120.5° | 120.0° |
| N3 | C13 | C12 | 115.5° | 120.0° |
| C13 | N3 | C14 | 123.9° | 120.0° |
| C13 | N3 | H3 | 118.0° | 120.1° |
| C13 | C12 | C11 | 133.3° | 125.4° |
| C13 | C12 | S | 116.0° | 125.4° |
| N3 | C14 | C16 | 118.1° | 117.5° |
| N3 | C14 | C15 | 118.3° | 117.5° |
| C14 | N3 | H3 | 118.1° | 119.9° |
| N3 | C14 | H14 | 116.3° | 115.6° |
| C16 | C14 | C15 | 60.3° | 60.0° |
| C14 | C16 | C15 | 59.9° | 60.0° |
| C16 | C14 | H14 | 116.1° | 117.5° |
| C14 | C16 | H161 | 120.0° | 117.5° |
| C14 | C16 | H162 | 120.0° | 117.5° |
| C14 | C15 | C16 | 59.9° | 60.0° |
| C15 | C14 | H14 | 116.1° | 117.5° |
| C14 | C15 | H151 | 120.0° | 117.5° |
| C14 | C15 | H152 | 120.0° | 117.6° |
| C15 | C16 | H161 | 120.0° | 117.5° |
| C15 | C16 | H162 | 120.0° | 117.5° |
| C16 | C15 | H151 | 120.0° | 117.5° |
| C16 | C15 | H152 | 120.0° | 117.5° |
| C11 | C12 | S | 110.8° | 109.1° |
| C12 | C11 | C10 | 113.5° | 113.4° |
| C12 | C11 | H11 | 123.2° | 123.3° |
| C12 | S | C9 | 91.9° | 91.6° |
| C11 | C10 | C9 | 112.6° | 115.0° |
| C10 | C11 | H11 | 123.3° | 123.3° |
| C11 | C10 | H10 | 123.7° | 122.5° |
| C10 | C9 | S | 111.3° | 110.8° |
| C10 | C9 | N2 | 126.2° | 124.6° |
| C9 | C10 | H10 | 123.7° | 122.5° |
| S | C9 | N2 | 122.4° | 124.6° |
| C9 | N2 | C1 | 129.6° | 126.4° |
| C9 | N2 | C3 | 123.7° | 126.4° |
| C1 | N2 | C3 | 106.7° | 107.2° |
| N2 | C1 | C | 123.6° | 125.0° |
| N2 | C1 | N | 112.2° | 110.0° |
| N2 | C3 | C4 | 133.2° | 134.0° |
| N2 | C3 | C2 | 104.8° | 105.9° |
| C | C1 | N | 124.2° | 125.0° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C1 | N | C2 | 105.6° | 109.8° |
| C4 | C3 | C2 | 121.9° | 120.1° |
| C3 | C4 | C5 | 117.8° | 120.2° |
| C3 | C4 | H4 | 121.1° | 119.9° |
| C3 | C2 | C7 | 119.6° | 119.3° |
| C3 | C2 | N | 110.7° | 107.1° |
| C4 | C5 | C6 | 120.6° | 120.7° |
| C5 | C4 | H4 | 121.1° | 119.9° |
| C4 | C5 | H5 | 119.7° | 119.7° |
| C5 | C6 | C7 | 120.3° | 120.4° |
| C6 | C5 | H5 | 119.7° | 119.7° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C6 | C7 | C2 | 119.8° | 119.5° |
| C6 | C7 | C8 | 120.5° | 120.3° |
| C7 | C6 | H6 | 119.8° | 119.8° |
| C2 | C7 | C8 | 119.7° | 120.3° |
| C7 | C2 | N | 129.7° | 133.6° |
| C7 | C8 | N1 | 178.1° | 179.9° |
| H161 | C16 | H162 | 109.5° | 115.6° |
| H151 | C15 | H152 | 109.5° | 115.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.4° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C13 | N3 | C12 | 179.6° | 179.8° |
| O | C13 | N3 | C14 | 0.1° | 0.0° |
| O | C13 | C12 | C11 | 179.5° | 0.1° |
| O | C13 | C12 | S | 0.1° | 179.7° |
| O | C13 | N3 | H3 | 179.9° | 179.9° |
| C13 | N3 | C14 | H3 | 180.0° | 180.0° |
| C13 | N3 | C14 | C16 | 142.8° | 155.0° |
| C13 | N3 | C14 | C15 | 73.4° | 136.4° |
| N3 | C13 | C12 | C11 | 0.9° | 179.7° |
| N3 | C13 | C12 | S | 179.7° | 0.5° |
| C13 | N3 | C14 | H14 | 72.1° | 9.3° |
| C12 | C13 | N3 | C14 | 179.7° | 179.8° |
| C13 | C12 | C11 | S | 179.3° | 179.8° |
| C13 | C12 | C11 | C10 | 179.0° | 180.0° |
| C13 | C12 | S | C9 | 178.8° | 179.9° |
| C12 | C13 | N3 | H3 | 0.3° | 0.3° |
| C13 | C12 | C11 | H11 | 1.0° | 0.1° |
| N3 | C14 | C16 | C15 | 108.4° | 107.5° |
| N3 | C14 | C16 | H14 | 145.1° | 145.0° |
| N3 | C14 | C15 | H14 | 145.6° | 145.0° |
| N3 | C14 | C16 | H161 | 142.2° | 145.0° |
| N3 | C14 | C16 | H162 | 1.1° | 0.1° |
| N3 | C14 | C15 | H151 | 1.5° | 0.0° |
| N3 | C14 | C15 | H152 | 142.7° | 145.1° |
| C16 | C14 | C15 | H14 | 106.5° | 107.5° |
| C14 | C16 | C15 | H161 | 109.4° | 107.5° |
| C14 | C16 | C15 | H162 | 109.5° | 107.5° |
| C16 | C14 | N3 | H3 | 37.2° | 25.1° |
| C14 | C16 | H161 | H162 | 144.8° | 145.7° |
| C16 | C14 | C15 | H151 | 109.4° | 107.5° |
| C16 | C14 | C15 | H152 | 109.4° | 107.4° |
| C15 | C14 | N3 | H3 | 106.6° | 43.6° |
| C14 | C15 | H151 | H152 | 144.8° | 145.8° |
| C15 | C16 | H161 | H162 | 144.8° | 145.7° |
| C16 | C15 | H151 | H152 | 144.8° | 145.6° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C12 | S | C9 | 0.6° | 0.3° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| S | C12 | C11 | C10 | 0.3° | 0.2° |
| C12 | S | C9 | C10 | 0.8° | 0.3° |
| C12 | S | C9 | N2 | 176.2° | 180.0° |
| S | C12 | C11 | H11 | 179.7° | 179.7° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | S | 0.8° | 0.3° |
| C11 | C10 | C9 | N2 | 176.1° | 180.0° |
| C10 | C9 | S | N2 | 177.0° | 179.7° |
| C10 | C9 | N2 | C1 | 61.1° | 65.0° |
| C10 | C9 | N2 | C3 | 119.4° | 115.3° |
| C9 | C10 | C11 | H11 | 179.7° | 179.9° |
| S | C9 | N2 | C1 | 122.4° | 114.7° |
| S | C9 | N2 | C3 | 57.1° | 65.1° |
| S | C9 | C10 | H10 | 179.3° | 179.8° |
| C9 | N2 | C1 | C3 | 179.5° | 179.8° |
| C9 | N2 | C1 | C | 1.6° | 0.1° |
| C9 | N2 | C1 | N | 179.0° | 180.0° |
| C9 | N2 | C3 | C4 | 2.2° | 0.1° |
| C9 | N2 | C3 | C2 | 178.7° | 180.0° |
| N2 | C9 | C10 | H10 | 3.9° | 0.1° |
| N2 | C1 | C | N | 179.3° | 180.0° |
| C1 | N2 | C3 | C4 | 178.2° | 179.7° |
| C1 | N2 | C3 | C2 | 0.8° | 0.2° |
| N2 | C1 | N | C2 | 0.1° | 0.2° |
| N2 | C1 | C | HC1 | 179.3° | 90.0° |
| N2 | C1 | C | HC2 | 60.7° | 150.0° |
| N2 | C1 | C | HC3 | 59.3° | 30.0° |
| C3 | N2 | C1 | C | 178.9° | 179.7° |
| C3 | N2 | C1 | N | 0.5° | 0.2° |
| N2 | C3 | C4 | C2 | 178.9° | 180.0° |
| N2 | C3 | C4 | C5 | 179.2° | 180.0° |
| N2 | C3 | C2 | C7 | 179.7° | 180.0° |
| N2 | C3 | C2 | N | 0.9° | 0.1° |
| N2 | C3 | C4 | H4 | 0.9° | 0.0° |
| C | C1 | N | C2 | 179.5° | 179.8° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 0.6° | 0.0° |
| C1 | N | C2 | C7 | 179.9° | 179.8° |
| N | C1 | C | HC1 | 0.0° | 90.0° |
| N | C1 | C | HC2 | 120.0° | 30.0° |
| N | C1 | C | HC3 | 120.0° | 150.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | C7 | 1.1° | 0.0° |
| C4 | C3 | C2 | N | 178.3° | 179.8° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 1.3° | 0.1° |
| C3 | C2 | C7 | N | 179.2° | 179.8° |
| C3 | C2 | C7 | C8 | 177.5° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.6° | 0.0° |
| C5 | C6 | C7 | C8 | 178.1° | 180.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C6 | C7 | C2 | C8 | 178.7° | 179.9° |
| C6 | C7 | C2 | N | 178.0° | 179.8° |
| C6 | C7 | C8 | N1 | 177.7° | 89.1° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C2 | C7 | C8 | N1 | 1.0° | 91.0° |
| C2 | C7 | C6 | H6 | 179.4° | 179.9° |
| C8 | C7 | C2 | N | 3.3° | 0.1° |
| C8 | C7 | C6 | H6 | 1.8° | 0.0° |
| H3 | N3 | C14 | H14 | 107.9° | 170.7° |
| H14 | C14 | C16 | H161 | 2.9° | 0.0° |
| H14 | C14 | C16 | H162 | 144.1° | 145.1° |
| H14 | C14 | C15 | H151 | 144.1° | 145.1° |
| H14 | C14 | C15 | H152 | 2.9° | 0.0° |
| H161 | C16 | C15 | H151 | 141.1° | 145.0° |
| H161 | C16 | C15 | H152 | 0.0° | 0.1° |
| H162 | C16 | C15 | H151 | 0.0° | 0.0° |
| H162 | C16 | C15 | H152 | 141.1° | 145.0° |
| H11 | C11 | C10 | H10 | 0.3° | 0.2° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
