BZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| N3 | C8 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| N6 | C16 | sing | 1.35Å | 1.35Å | |
| O23 | C16 | doub | 1.22Å | 1.21Å | |
| C16 | C17 | sing | 1.48Å | 1.51Å | |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.77Å | |
| N27 | S24 | sing | 1.66Å | 1.62Å | |
| S24 | O26 | doub | 1.42Å | 1.47Å | |
| S24 | O25 | doub | 1.42Å | 1.43Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N27 | H22 | sing | 0.97Å | 1.00Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 122.0° | 120.0° |
| C2 | C1 | N3 | 117.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| O1 | C1 | N3 | 120.2° | 120.0° |
| C1 | N3 | C4 | 128.2° | 120.6° |
| C1 | N3 | C8 | 123.0° | 120.6° |
| N3 | C4 | C5 | 109.6° | 108.6° |
| C4 | N3 | C8 | 108.6° | 118.8° |
| N3 | C4 | H15 | 109.4° | 109.6° |
| N3 | C4 | H16 | 109.4° | 109.6° |
| C4 | C5 | N6 | 110.0° | 108.6° |
| C4 | C5 | H13 | 109.4° | 109.6° |
| C4 | C5 | H14 | 109.3° | 109.8° |
| C5 | C4 | H15 | 109.4° | 109.6° |
| C5 | C4 | H16 | 109.4° | 109.6° |
| N3 | C8 | C7 | 110.2° | 108.7° |
| N3 | C8 | C9 | 112.4° | 109.6° |
| N3 | C8 | H4 | 105.6° | 109.8° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H7 | 120.1° | 120.0° |
| C13 | C14 | H8 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H6 | 120.0° | 120.0° |
| C12 | C13 | H7 | 120.1° | 120.0° |
| C5 | N6 | C7 | 113.2° | 118.9° |
| C5 | N6 | C16 | 118.7° | 120.6° |
| N6 | C5 | H13 | 109.4° | 109.6° |
| N6 | C5 | H14 | 109.4° | 109.6° |
| C14 | C15 | C10 | 120.6° | 120.0° |
| C15 | C14 | H8 | 120.0° | 120.0° |
| C14 | C15 | H9 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H5 | 119.8° | 119.9° |
| C11 | C12 | H6 | 120.0° | 120.0° |
| C15 | C10 | C11 | 119.0° | 120.0° |
| C15 | C10 | C9 | 120.6° | 120.0° |
| C10 | C15 | H9 | 119.7° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C10 | C11 | H5 | 119.8° | 120.1° |
| C7 | C8 | C9 | 117.3° | 109.7° |
| C8 | C7 | N6 | 104.2° | 108.6° |
| C7 | C8 | H4 | 105.2° | 109.6° |
| C8 | C7 | H18 | 110.8° | 109.6° |
| C8 | C7 | H19 | 110.8° | 109.5° |
| C8 | C9 | C10 | 112.0° | 109.5° |
| C9 | C8 | H4 | 105.0° | 109.6° |
| C8 | C9 | H20 | 108.8° | 109.5° |
| C8 | C9 | H21 | 108.8° | 109.4° |
| C10 | C9 | H20 | 108.8° | 109.5° |
| C10 | C9 | H21 | 108.9° | 109.5° |
| C7 | N6 | C16 | 128.0° | 120.5° |
| N6 | C7 | H18 | 110.8° | 109.7° |
| N6 | C7 | H19 | 110.8° | 109.6° |
| N6 | C16 | O23 | 121.5° | 120.0° |
| N6 | C16 | C17 | 119.0° | 120.0° |
| O23 | C16 | C17 | 118.7° | 120.0° |
| C16 | C17 | C22 | 117.4° | 120.1° |
| C16 | C17 | C18 | 123.1° | 120.1° |
| C17 | C22 | C21 | 120.5° | 119.8° |
| C22 | C17 | C18 | 119.3° | 119.7° |
| C17 | C22 | H12 | 119.8° | 120.1° |
| C22 | C21 | C20 | 119.1° | 120.1° |
| C22 | C21 | H11 | 120.4° | 119.9° |
| C21 | C22 | H12 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.3° | 119.8° |
| C17 | C18 | H17 | 119.8° | 120.1° |
| C21 | C20 | C19 | 120.7° | 120.3° |
| C21 | C20 | S24 | 121.0° | 119.8° |
| C20 | C21 | H11 | 120.5° | 119.9° |
| C18 | C19 | C20 | 119.2° | 120.1° |
| C18 | C19 | H10 | 120.4° | 119.9° |
| C19 | C18 | H17 | 119.9° | 120.1° |
| C19 | C20 | S24 | 117.9° | 119.8° |
| C20 | C19 | H10 | 120.4° | 120.0° |
| C20 | S24 | N27 | 107.9° | 107.2° |
| C20 | S24 | O26 | 107.1° | 106.4° |
| C20 | S24 | O25 | 104.8° | 106.4° |
| N27 | S24 | O26 | 106.7° | 106.4° |
| N27 | S24 | O25 | 109.7° | 106.4° |
| S24 | N27 | H22 | 109.5° | 120.0° |
| S24 | N27 | H23 | 109.5° | 120.0° |
| O26 | S24 | O25 | 120.1° | 123.2° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.6° |
| H15 | C4 | H16 | 109.5° | 109.8° |
| H18 | C7 | H19 | 109.5° | 109.7° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H22 | N27 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N3 | 173.2° | 180.0° |
| C2 | C1 | N3 | C4 | 0.2° | 5.3° |
| C2 | C1 | N3 | C8 | 174.2° | 174.7° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| O1 | C1 | N3 | C4 | 173.7° | 174.7° |
| O1 | C1 | N3 | C8 | 0.7° | 5.3° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| C1 | N3 | C4 | C8 | 175.0° | 180.0° |
| C1 | N3 | C4 | C5 | 126.8° | 124.7° |
| C1 | N3 | C8 | C7 | 119.5° | 124.8° |
| C1 | N3 | C8 | C9 | 107.6° | 5.0° |
| N3 | C1 | C2 | H1 | 173.3° | 180.0° |
| N3 | C1 | C2 | H2 | 66.6° | 59.9° |
| N3 | C1 | C2 | H3 | 53.4° | 60.0° |
| C1 | N3 | C8 | H4 | 6.3° | 115.4° |
| C1 | N3 | C4 | H15 | 113.2° | 115.5° |
| C1 | N3 | C4 | H16 | 6.8° | 5.1° |
| N3 | C4 | C5 | H15 | 120.0° | 119.8° |
| N3 | C4 | C5 | H16 | 120.0° | 119.7° |
| N3 | C4 | C5 | N6 | 54.3° | 49.4° |
| C4 | N3 | C8 | C7 | 65.2° | 55.2° |
| C4 | N3 | C8 | C9 | 67.8° | 175.0° |
| C4 | N3 | C8 | H4 | 178.3° | 64.6° |
| N3 | C4 | C5 | H13 | 174.4° | 70.2° |
| N3 | C4 | C5 | H14 | 65.8° | 169.2° |
| N3 | C4 | H15 | H16 | 119.9° | 120.5° |
| C5 | C4 | N3 | C8 | 58.2° | 55.3° |
| C4 | C5 | N6 | H13 | 120.1° | 119.7° |
| C4 | C5 | N6 | H14 | 120.1° | 119.9° |
| C4 | C5 | N6 | C7 | 58.4° | 55.2° |
| C4 | C5 | N6 | C16 | 117.9° | 124.8° |
| C4 | C5 | H13 | H14 | 119.8° | 120.6° |
| C5 | C4 | H15 | H16 | 119.9° | 120.4° |
| N3 | C8 | C7 | C9 | 130.4° | 119.8° |
| N3 | C8 | C7 | H4 | 113.4° | 119.9° |
| N3 | C8 | C9 | H4 | 114.3° | 120.5° |
| N3 | C8 | C9 | C10 | 45.4° | 178.2° |
| N3 | C8 | C7 | N6 | 64.4° | 49.4° |
| C8 | N3 | C4 | H15 | 61.9° | 64.5° |
| C8 | N3 | C4 | H16 | 178.2° | 174.9° |
| N3 | C8 | C7 | H18 | 54.8° | 169.2° |
| N3 | C8 | C7 | H19 | 176.5° | 70.3° |
| N3 | C8 | C9 | H20 | 75.0° | 61.7° |
| N3 | C8 | C9 | H21 | 165.8° | 58.3° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C13 | C14 | C15 | H8 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | C10 | 1.8° | 0.6° |
| C14 | C13 | C12 | H6 | 179.5° | 180.0° |
| C13 | C14 | C15 | H9 | 178.2° | 180.0° |
| C12 | C13 | C14 | C15 | 2.6° | 0.3° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 4.3° | 0.0° |
| C13 | C12 | C11 | H5 | 175.7° | 180.0° |
| C12 | C13 | C14 | H8 | 177.4° | 180.0° |
| C5 | N6 | C7 | C8 | 61.3° | 55.2° |
| C5 | N6 | C7 | C16 | 175.9° | 180.0° |
| C5 | N6 | C16 | O23 | 12.4° | 4.3° |
| C5 | N6 | C16 | C17 | 157.6° | 175.7° |
| N6 | C5 | H13 | H14 | 119.8° | 120.3° |
| N6 | C5 | C4 | H15 | 65.7° | 70.4° |
| N6 | C5 | C4 | H16 | 174.3° | 169.2° |
| C5 | N6 | C7 | H18 | 57.9° | 175.0° |
| C5 | N6 | C7 | H19 | 179.5° | 64.5° |
| C14 | C15 | C10 | H9 | 180.0° | 179.4° |
| C14 | C15 | C10 | C11 | 2.0° | 0.6° |
| C14 | C15 | C10 | C9 | 175.3° | 179.7° |
| C15 | C14 | C13 | H7 | 177.4° | 180.0° |
| C12 | C11 | C10 | C15 | 5.1° | 0.3° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 172.3° | 180.0° |
| C11 | C12 | C13 | H7 | 179.6° | 179.7° |
| C15 | C10 | C11 | C9 | 177.4° | 179.7° |
| C15 | C10 | C9 | C8 | 114.1° | 86.4° |
| C15 | C10 | C11 | H5 | 175.0° | 179.7° |
| C10 | C15 | C14 | H8 | 178.2° | 179.7° |
| C15 | C10 | C9 | H20 | 6.3° | 153.6° |
| C15 | C10 | C9 | H21 | 125.5° | 33.6° |
| C11 | C10 | C9 | C8 | 63.2° | 93.9° |
| C10 | C11 | C12 | H6 | 175.7° | 180.0° |
| C11 | C10 | C15 | H9 | 178.0° | 180.0° |
| C11 | C10 | C9 | H20 | 176.4° | 26.1° |
| C11 | C10 | C9 | H21 | 57.2° | 146.1° |
| C7 | C8 | C9 | H4 | 116.4° | 120.3° |
| C7 | C8 | C9 | C10 | 174.7° | 59.0° |
| C8 | C7 | N6 | H18 | 119.2° | 119.8° |
| C8 | C7 | N6 | H19 | 119.2° | 119.7° |
| C8 | C7 | N6 | C16 | 114.6° | 124.9° |
| C8 | C7 | H18 | H19 | 122.4° | 120.4° |
| C7 | C8 | C9 | H20 | 54.3° | 179.1° |
| C7 | C8 | C9 | H21 | 64.9° | 60.9° |
| C8 | C9 | C10 | H20 | 120.4° | 120.1° |
| C8 | C9 | C10 | H21 | 120.4° | 119.9° |
| C9 | C8 | C7 | N6 | 66.0° | 169.2° |
| C9 | C8 | C7 | H18 | 174.8° | 71.0° |
| C9 | C8 | C7 | H19 | 53.2° | 49.5° |
| C8 | C9 | H20 | H21 | 118.8° | 120.0° |
| C10 | C9 | C8 | H4 | 68.9° | 61.2° |
| C9 | C10 | C11 | H5 | 7.7° | 0.0° |
| C9 | C10 | C15 | H9 | 4.7° | 0.3° |
| C10 | C9 | H20 | H21 | 118.9° | 120.0° |
| C7 | N6 | C16 | O23 | 163.3° | 175.7° |
| C7 | N6 | C16 | C17 | 26.7° | 4.3° |
| N6 | C7 | C8 | H4 | 177.8° | 70.6° |
| C7 | N6 | C5 | H13 | 178.4° | 64.5° |
| C7 | N6 | C5 | H14 | 61.7° | 175.1° |
| N6 | C7 | H18 | H19 | 122.4° | 120.4° |
| N6 | C16 | O23 | C17 | 170.1° | 180.0° |
| N6 | C16 | C17 | C22 | 48.1° | 133.9° |
| N6 | C16 | C17 | C18 | 136.2° | 46.4° |
| C16 | N6 | C5 | H13 | 2.1° | 115.4° |
| C16 | N6 | C5 | H14 | 122.0° | 4.9° |
| C16 | N6 | C7 | H18 | 126.3° | 5.0° |
| C16 | N6 | C7 | H19 | 4.6° | 115.5° |
| O23 | C16 | C17 | C22 | 122.2° | 46.1° |
| O23 | C16 | C17 | C18 | 53.5° | 133.6° |
| C16 | C17 | C22 | C18 | 175.8° | 179.8° |
| C16 | C17 | C22 | C21 | 177.7° | 179.9° |
| C16 | C17 | C18 | C19 | 175.7° | 179.7° |
| C16 | C17 | C22 | H12 | 2.3° | 0.3° |
| C16 | C17 | C18 | H17 | 4.3° | 0.1° |
| C17 | C22 | C21 | H12 | 180.0° | 179.6° |
| C17 | C22 | C21 | C20 | 4.7° | 0.1° |
| C22 | C17 | C18 | C19 | 0.1° | 0.5° |
| C17 | C22 | C21 | H11 | 175.3° | 180.0° |
| C22 | C17 | C18 | H17 | 179.9° | 179.7° |
| C21 | C22 | C17 | C18 | 6.5° | 0.3° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 3.5° | 0.0° |
| C22 | C21 | C20 | S24 | 176.3° | 179.9° |
| C17 | C18 | C19 | H17 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 7.9° | 0.5° |
| C17 | C18 | C19 | H10 | 172.1° | 179.8° |
| C18 | C17 | C22 | H12 | 173.5° | 179.9° |
| C21 | C20 | C19 | C18 | 9.8° | 0.2° |
| C21 | C20 | C19 | S24 | 173.0° | 180.0° |
| C21 | C20 | S24 | N27 | 26.5° | 90.0° |
| C21 | C20 | S24 | O26 | 88.0° | 156.5° |
| C21 | C20 | S24 | O25 | 143.4° | 23.5° |
| C21 | C20 | C19 | H10 | 170.2° | 180.0° |
| C20 | C21 | C22 | H12 | 175.3° | 179.7° |
| C18 | C19 | C20 | H10 | 180.0° | 179.7° |
| C18 | C19 | C20 | S24 | 177.1° | 179.7° |
| C19 | C20 | S24 | N27 | 146.5° | 90.0° |
| C19 | C20 | S24 | O26 | 99.0° | 23.6° |
| C19 | C20 | S24 | O25 | 29.6° | 156.5° |
| C19 | C20 | C21 | H11 | 176.5° | 180.0° |
| C20 | C19 | C18 | H17 | 172.1° | 179.7° |
| C20 | S24 | N27 | O26 | 114.8° | 113.6° |
| C20 | S24 | N27 | O25 | 113.6° | 113.5° |
| C20 | S24 | O26 | O25 | 119.1° | 123.0° |
| S24 | C20 | C19 | H10 | 2.9° | 0.0° |
| S24 | C20 | C21 | H11 | 3.7° | 0.0° |
| C20 | S24 | N27 | H22 | 180.0° | 0.0° |
| C20 | S24 | N27 | H23 | 60.0° | 179.9° |
| N27 | S24 | O26 | O25 | 125.6° | 122.9° |
| S24 | N27 | H22 | H23 | 120.0° | 179.9° |
| O26 | S24 | N27 | H22 | 65.2° | 113.6° |
| O26 | S24 | N27 | H23 | 174.8° | 66.5° |
| O25 | S24 | N27 | H22 | 66.4° | 113.5° |
| O25 | S24 | N27 | H23 | 53.6° | 66.4° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C7 | H18 | 58.6° | 49.3° |
| H4 | C8 | C7 | H19 | 63.1° | 169.8° |
| H4 | C8 | C9 | H20 | 170.7° | 58.8° |
| H4 | C8 | C9 | H21 | 51.5° | 178.8° |
| H5 | C11 | C12 | H6 | 4.3° | 0.0° |
| H6 | C12 | C13 | H7 | 0.4° | 0.3° |
| H7 | C13 | C14 | H8 | 2.6° | 0.2° |
| H8 | C14 | C15 | H9 | 1.8° | 0.2° |
| H10 | C19 | C18 | H17 | 7.9° | 0.0° |
| H11 | C21 | C22 | H12 | 4.7° | 0.4° |
| H13 | C5 | C4 | H15 | 54.3° | 170.0° |
| H13 | C5 | C4 | H16 | 65.6° | 49.5° |
| H14 | C5 | C4 | H15 | 174.2° | 49.4° |
| H14 | C5 | C4 | H16 | 54.2° | 71.0° |
