B22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.61Å | |
| S | C4 | sing | 1.76Å | 1.77Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N9 | sing | 1.46Å | 1.45Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | O10 | doub | 1.22Å | 1.27Å | |
| C10 | C11 | sing | 1.48Å | 1.51Å | |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | N17 | sing | 1.40Å | 1.37Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | C18 | sing | 1.35Å | 1.33Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | O18 | doub | 1.21Å | 1.25Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.45Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.48Å | 1.45Å | |
| N20 | C23 | sing | 1.44Å | 1.43Å | |
| C21 | C22 | sing | 1.58Å | 1.52Å | |
| C21 | H212 | sing | 1.08Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.10Å | |
| C22 | OXA | doub | 1.17Å | 1.24Å | |
| C22 | OXB | sing | 1.48Å | 1.25Å | |
| OXB | CU | sing | 1.53Å | 1.99Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H231 | sing | 1.13Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | OXC | doub | 1.20Å | 1.25Å | |
| C24 | OXD | sing | 1.46Å | 1.25Å | |
| OXD | CU | sing | 1.51Å | 1.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 119.8° | 125.3° |
| O1 | S | N1 | 106.4° | 105.8° |
| O1 | S | C4 | 106.6° | 105.8° |
| O2 | S | N1 | 106.1° | 105.7° |
| O2 | S | C4 | 107.9° | 105.8° |
| N1 | S | C4 | 109.9° | 107.4° |
| S | N1 | HN12 | 109.5° | 120.0° |
| S | N1 | HN11 | 109.4° | 120.0° |
| S | C4 | C3 | 118.2° | 120.0° |
| S | C4 | C5 | 121.0° | 120.0° |
| HN12 | N1 | HN11 | 109.4° | 120.0° |
| C2 | C1 | C6 | 117.8° | 120.0° |
| C2 | C1 | C7 | 121.6° | 120.0° |
| C1 | C2 | C3 | 118.5° | 120.0° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C6 | C1 | C7 | 120.5° | 120.0° |
| C1 | C6 | C5 | 124.0° | 120.0° |
| C1 | C6 | H6 | 118.0° | 120.0° |
| C1 | C7 | C8 | 116.0° | 109.5° |
| C1 | C7 | H71 | 105.8° | 109.4° |
| C1 | C7 | H72 | 107.3° | 109.5° |
| C3 | C2 | H2 | 120.7° | 120.0° |
| C2 | C3 | C4 | 122.4° | 120.0° |
| C2 | C3 | H3 | 118.8° | 120.0° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C4 | C5 | C6 | 116.8° | 120.0° |
| C4 | C5 | H5 | 121.6° | 120.0° |
| C6 | C5 | H5 | 121.6° | 120.0° |
| C5 | C6 | H6 | 118.0° | 120.0° |
| C8 | C7 | H71 | 105.8° | 109.4° |
| C8 | C7 | H72 | 107.4° | 109.5° |
| C7 | C8 | N9 | 101.6° | 109.5° |
| C7 | C8 | H81 | 113.8° | 109.4° |
| C7 | C8 | H82 | 112.2° | 109.5° |
| H71 | C7 | H72 | 114.8° | 109.5° |
| N9 | C8 | H81 | 113.8° | 109.5° |
| N9 | C8 | H82 | 112.2° | 109.5° |
| C8 | N9 | C10 | 131.5° | 120.0° |
| C8 | N9 | HN9 | 114.2° | 120.0° |
| H81 | C8 | H82 | 103.6° | 109.5° |
| C10 | N9 | HN9 | 114.2° | 119.9° |
| N9 | C10 | O10 | 122.4° | 120.0° |
| N9 | C10 | C11 | 124.1° | 120.0° |
| O10 | C10 | C11 | 112.9° | 120.0° |
| C10 | C11 | C12 | 127.4° | 120.1° |
| C10 | C11 | C16 | 113.0° | 120.1° |
| C12 | C11 | C16 | 119.6° | 119.8° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C16 | C15 | 120.6° | 119.8° |
| C11 | C16 | H16 | 119.7° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.2° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.2° |
| C13 | C14 | H14 | 120.1° | 119.8° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | N17 | 123.3° | 120.0° |
| C16 | C15 | N17 | 116.5° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C15 | N17 | C18 | 148.9° | 120.0° |
| C15 | N17 | HN17 | 105.6° | 120.1° |
| C18 | N17 | HN17 | 105.6° | 120.0° |
| N17 | C18 | O18 | 122.3° | 120.0° |
| N17 | C18 | C19 | 116.7° | 120.0° |
| O18 | C18 | C19 | 120.2° | 120.0° |
| C18 | C19 | N20 | 109.7° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.4° |
| C18 | C19 | H192 | 109.4° | 109.4° |
| N20 | C19 | H191 | 109.3° | 109.5° |
| N20 | C19 | H192 | 109.4° | 109.5° |
| C19 | N20 | C21 | 116.5° | 107.6° |
| C19 | N20 | C23 | 120.4° | 108.9° |
| H191 | C19 | H192 | 109.6° | 109.5° |
| C21 | N20 | C23 | 123.1° | 109.9° |
| N20 | C21 | C22 | 93.7° | 102.5° |
| N20 | C21 | H212 | 115.1° | 111.4° |
| N20 | C21 | H211 | 118.1° | 110.7° |
| N20 | C23 | C24 | 106.1° | 119.4° |
| N20 | C23 | H231 | 111.3° | 104.6° |
| N20 | C23 | H232 | 110.6° | 114.0° |
| C22 | C21 | H212 | 115.1° | 110.6° |
| C22 | C21 | H211 | 118.1° | 109.7° |
| C21 | C22 | OXA | 116.2° | 126.4° |
| C21 | C22 | OXB | 112.6° | 107.7° |
| H212 | C21 | H211 | 98.1° | 111.6° |
| OXA | C22 | OXB | 131.1° | 125.9° |
| C22 | OXB | CU | 118.3° | 94.8° |
| OXB | CU | OXD | 135.9° | 150.2° |
| C24 | C23 | H231 | 111.3° | 103.9° |
| C24 | C23 | H232 | 110.6° | 111.8° |
| C23 | C24 | OXC | 115.6° | 122.9° |
| C23 | C24 | OXD | 117.9° | 113.6° |
| H231 | C23 | H232 | 106.9° | 100.3° |
| OXC | C24 | OXD | 123.9° | 123.6° |
| C24 | OXD | CU | 75.9° | 95.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | N1 | 120.2° | 123.1° |
| O1 | S | O2 | C4 | 122.0° | 123.1° |
| O1 | S | N1 | C4 | 115.0° | 112.6° |
| O1 | S | N1 | HN12 | 96.7° | 172.4° |
| O1 | S | N1 | HN11 | 23.3° | 7.3° |
| O1 | S | C4 | C3 | 165.3° | 22.6° |
| O1 | S | C4 | C5 | 21.9° | 157.1° |
| O2 | S | N1 | C4 | 116.4° | 112.6° |
| O2 | S | N1 | HN12 | 134.7° | 52.9° |
| O2 | S | N1 | HN11 | 105.3° | 127.4° |
| O2 | S | C4 | C3 | 35.5° | 157.4° |
| O2 | S | C4 | C5 | 151.7° | 22.4° |
| S | N1 | HN12 | HN11 | 120.0° | 179.7° |
| N1 | S | C4 | C3 | 79.8° | 90.0° |
| N1 | S | C4 | C5 | 93.0° | 90.2° |
| C4 | S | N1 | HN12 | 18.3° | 59.7° |
| C4 | S | N1 | HN11 | 138.3° | 120.0° |
| S | C4 | C3 | C2 | 175.4° | 180.0° |
| S | C4 | C3 | C5 | 172.9° | 179.8° |
| S | C4 | C3 | H3 | 4.6° | 0.0° |
| S | C4 | C5 | C6 | 174.8° | 179.8° |
| S | C4 | C5 | H5 | 5.2° | 0.2° |
| C2 | C1 | C6 | C7 | 179.1° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.0° |
| C1 | C2 | C3 | H3 | 178.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C2 | C1 | C6 | H6 | 179.0° | 179.9° |
| C2 | C1 | C7 | C8 | 42.7° | 90.1° |
| C2 | C1 | C7 | H71 | 74.3° | 150.0° |
| C2 | C1 | C7 | H72 | 162.7° | 30.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 178.6° | 180.0° |
| C6 | C1 | C7 | C8 | 138.2° | 89.9° |
| C6 | C1 | C7 | H71 | 104.8° | 30.0° |
| C6 | C1 | C7 | H72 | 18.2° | 150.0° |
| C7 | C1 | C2 | C3 | 177.9° | 180.0° |
| C7 | C1 | C2 | H2 | 2.1° | 0.0° |
| C7 | C1 | C6 | C5 | 178.1° | 179.9° |
| C7 | C1 | C6 | H6 | 1.9° | 0.1° |
| C1 | C7 | C8 | H71 | 117.0° | 119.9° |
| C1 | C7 | C8 | H72 | 120.0° | 120.1° |
| C1 | C7 | H71 | H72 | 118.2° | 120.1° |
| C1 | C7 | C8 | N9 | 78.5° | 180.0° |
| C1 | C7 | C8 | H81 | 44.2° | 60.1° |
| C1 | C7 | C8 | H82 | 161.4° | 59.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.3° |
| H2 | C2 | C3 | C4 | 177.9° | 180.0° |
| H2 | C2 | C3 | H3 | 2.1° | 0.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.4° |
| C3 | C4 | C5 | H5 | 177.9° | 179.9° |
| H3 | C3 | C4 | C5 | 177.5° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 178.6° | 179.7° |
| H5 | C5 | C6 | H6 | 1.4° | 0.0° |
| C8 | C7 | H71 | H72 | 118.2° | 120.0° |
| C7 | C8 | N9 | H81 | 122.8° | 119.9° |
| C7 | C8 | N9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 122.1° | 120.0° |
| C7 | C8 | N9 | C10 | 82.3° | 180.0° |
| C7 | C8 | N9 | HN9 | 97.7° | 0.0° |
| H71 | C7 | C8 | N9 | 164.5° | 60.0° |
| H71 | C7 | C8 | H81 | 72.7° | 180.0° |
| H71 | C7 | C8 | H82 | 44.4° | 60.0° |
| H72 | C7 | C8 | N9 | 41.5° | 59.9° |
| H72 | C7 | C8 | H81 | 164.2° | 60.0° |
| H72 | C7 | C8 | H82 | 78.6° | 180.0° |
| N9 | C8 | H81 | H82 | 122.1° | 120.0° |
| C8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C10 | O10 | 23.3° | 0.0° |
| C8 | N9 | C10 | C11 | 166.5° | 180.0° |
| H81 | C8 | N9 | C10 | 155.0° | 60.0° |
| H81 | C8 | N9 | HN9 | 25.0° | 120.0° |
| H82 | C8 | N9 | C10 | 37.7° | 60.0° |
| H82 | C8 | N9 | HN9 | 142.2° | 120.0° |
| N9 | C10 | O10 | C11 | 171.3° | 180.0° |
| N9 | C10 | C11 | C12 | 3.9° | 0.0° |
| N9 | C10 | C11 | C16 | 175.5° | 179.8° |
| HN9 | N9 | C10 | O10 | 156.8° | 180.0° |
| HN9 | N9 | C10 | C11 | 13.5° | 0.0° |
| O10 | C10 | C11 | C12 | 167.2° | 180.0° |
| O10 | C10 | C11 | C16 | 13.4° | 0.2° |
| C10 | C11 | C12 | C16 | 179.4° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 0.2° | 0.1° |
| C10 | C11 | C16 | C15 | 179.4° | 179.7° |
| C10 | C11 | C16 | H16 | 0.6° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 1.1° | 0.5° |
| C12 | C11 | C16 | H16 | 178.9° | 179.9° |
| C16 | C11 | C12 | C13 | 0.4° | 0.3° |
| C16 | C11 | C12 | H12 | 179.6° | 179.8° |
| C11 | C16 | C15 | C14 | 1.2° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | N17 | 179.1° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.3° |
| C13 | C14 | C15 | N17 | 179.8° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | N17 | 179.6° | 179.7° |
| C14 | C15 | C16 | H16 | 178.8° | 179.9° |
| C14 | C15 | N17 | C18 | 127.7° | 37.7° |
| C14 | C15 | N17 | HN17 | 52.3° | 142.3° |
| H14 | C14 | C15 | C16 | 179.4° | 179.7° |
| H14 | C14 | C15 | N17 | 0.2° | 0.0° |
| C16 | C15 | N17 | C18 | 51.9° | 142.6° |
| C16 | C15 | N17 | HN17 | 128.0° | 37.4° |
| N17 | C15 | C16 | H16 | 0.9° | 0.2° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | O18 | 19.8° | 5.5° |
| C15 | N17 | C18 | C19 | 169.9° | 174.5° |
| N17 | C18 | O18 | C19 | 170.0° | 180.0° |
| N17 | C18 | C19 | N20 | 5.4° | 180.0° |
| N17 | C18 | C19 | H191 | 114.6° | 60.0° |
| N17 | C18 | C19 | H192 | 125.4° | 60.0° |
| HN17 | N17 | C18 | O18 | 160.2° | 174.5° |
| HN17 | N17 | C18 | C19 | 10.1° | 5.6° |
| O18 | C18 | C19 | N20 | 165.1° | 0.0° |
| O18 | C18 | C19 | H191 | 74.9° | 120.0° |
| O18 | C18 | C19 | H192 | 45.1° | 120.0° |
| C18 | C19 | N20 | H191 | 119.9° | 119.9° |
| C18 | C19 | N20 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H192 | 119.9° | 120.0° |
| C18 | C19 | N20 | C21 | 83.7° | 170.0° |
| C18 | C19 | N20 | C23 | 97.4° | 70.9° |
| N20 | C19 | H191 | H192 | 119.9° | 120.1° |
| C19 | N20 | C21 | C23 | 178.9° | 118.5° |
| C19 | N20 | C21 | C22 | 175.2° | 156.5° |
| C19 | N20 | C21 | H212 | 55.2° | 38.2° |
| C19 | N20 | C21 | H211 | 60.0° | 86.6° |
| C19 | N20 | C23 | C24 | 16.7° | 31.9° |
| C19 | N20 | C23 | H231 | 138.0° | 83.7° |
| C19 | N20 | C23 | H232 | 103.3° | 167.8° |
| H191 | C19 | N20 | C21 | 36.3° | 50.0° |
| H191 | C19 | N20 | C23 | 142.6° | 169.2° |
| H192 | C19 | N20 | C21 | 156.4° | 70.1° |
| H192 | C19 | N20 | C23 | 22.6° | 49.1° |
| N20 | C21 | C22 | H212 | 120.0° | 118.9° |
| N20 | C21 | C22 | H211 | 124.8° | 117.6° |
| N20 | C21 | H212 | H211 | 126.3° | 124.3° |
| N20 | C21 | C22 | OXA | 129.4° | 61.3° |
| N20 | C21 | C22 | OXB | 50.3° | 119.1° |
| C21 | N20 | C23 | C24 | 164.5° | 85.8° |
| C21 | N20 | C23 | H231 | 43.2° | 158.6° |
| C21 | N20 | C23 | H232 | 75.5° | 50.1° |
| C23 | N20 | C21 | C22 | 3.7° | 38.0° |
| C23 | N20 | C21 | H212 | 123.7° | 80.3° |
| C23 | N20 | C21 | H211 | 121.1° | 155.0° |
| N20 | C23 | C24 | H231 | 121.3° | 116.0° |
| N20 | C23 | C24 | H232 | 120.0° | 136.8° |
| N20 | C23 | H231 | H232 | 120.9° | 118.4° |
| N20 | C23 | C24 | OXC | 96.1° | 115.6° |
| N20 | C23 | C24 | OXD | 101.2° | 64.7° |
| C22 | C21 | H212 | H211 | 126.3° | 122.4° |
| C21 | C22 | OXA | OXB | 179.7° | 179.4° |
| C21 | C22 | OXB | CU | 17.0° | 67.2° |
| H212 | C21 | C22 | OXA | 9.4° | 179.8° |
| H212 | C21 | C22 | OXB | 170.3° | 0.3° |
| H211 | C21 | C22 | OXA | 105.8° | 56.3° |
| H211 | C21 | C22 | OXB | 74.5° | 123.2° |
| OXA | C22 | OXB | CU | 162.7° | 113.2° |
| C22 | OXB | CU | OXD | 106.5° | 87.7° |
| OXB | CU | OXD | C24 | 55.6° | 120.6° |
| C24 | C23 | H231 | H232 | 120.9° | 115.7° |
| C23 | C24 | OXC | OXD | 161.5° | 179.7° |
| C23 | C24 | OXD | CU | 19.1° | 36.3° |
| H231 | C23 | C24 | OXC | 142.6° | 0.4° |
| H231 | C23 | C24 | OXD | 20.1° | 179.3° |
| H232 | C23 | C24 | OXC | 23.9° | 107.7° |
| H232 | C23 | C24 | OXD | 138.8° | 72.0° |
| OXC | C24 | OXD | CU | 179.8° | 143.4° |
