B30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1 | doub | 1.43Å | 1.45Å | |
| S | O2 | doub | 1.43Å | 1.45Å | |
| S | N1 | sing | 1.60Å | 1.64Å | |
| S | C4 | sing | 1.77Å | 1.76Å | |
| N1 | HN11 | sing | 0.86Å | 1.00Å | |
| N1 | HN12 | sing | 0.86Å | 1.00Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.52Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 0.94Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 0.94Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| C6 | H6 | sing | 0.94Å | 1.08Å | |
| C7 | O7 | doub | 1.24Å | 1.27Å | |
| C7 | N8 | sing | 1.35Å | 1.33Å | |
| N8 | C9 | sing | 1.46Å | 1.48Å | |
| N8 | HN8 | sing | 0.86Å | 1.00Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C9 | H91 | sing | 0.98Å | 1.10Å | |
| C9 | H92 | sing | 0.98Å | 1.10Å | |
| C10 | N11 | sing | 1.49Å | 1.43Å | |
| C10 | H101 | sing | 0.98Å | 1.10Å | |
| C10 | H102 | sing | 0.98Å | 1.10Å | |
| N11 | C12 | sing | 1.49Å | 1.40Å | |
| N11 | C14 | sing | 1.50Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | H121 | sing | 0.98Å | 1.10Å | |
| C12 | H122 | sing | 0.98Å | 1.10Å | |
| C13 | OXA | doub | 1.25Å | 1.24Å | |
| C13 | OXB | sing | 1.25Å | 1.25Å | |
| OXB | CU | sing | 1.86Å | 1.96Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 0.98Å | 1.10Å | |
| C14 | H142 | sing | 0.98Å | 1.10Å | |
| C15 | OXC | sing | 1.25Å | 1.26Å | |
| C15 | OXD | doub | 1.25Å | 1.24Å | |
| OXC | CU | sing | 1.86Å | 1.97Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 123.8° | 118.6° |
| O1 | S | N1 | 108.4° | 107.0° |
| O1 | S | C4 | 106.7° | 108.2° |
| O2 | S | N1 | 105.5° | 106.9° |
| O2 | S | C4 | 104.3° | 107.6° |
| N1 | S | C4 | 107.2° | 108.1° |
| S | N1 | HN11 | 109.5° | 113.4° |
| S | N1 | HN12 | 109.5° | 113.4° |
| S | C4 | C3 | 120.2° | 119.8° |
| S | C4 | C5 | 121.4° | 120.4° |
| HN11 | N1 | HN12 | 109.5° | 116.2° |
| C2 | C1 | C6 | 117.9° | 117.7° |
| C2 | C1 | C7 | 118.7° | 118.3° |
| C1 | C2 | C3 | 121.4° | 121.5° |
| C1 | C2 | H2 | 119.3° | 119.9° |
| C6 | C1 | C7 | 123.4° | 123.9° |
| C1 | C6 | C5 | 121.4° | 121.4° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C1 | C7 | O7 | 119.5° | 119.8° |
| C1 | C7 | N8 | 122.0° | 118.5° |
| C3 | C2 | H2 | 119.3° | 118.6° |
| C2 | C3 | C4 | 120.5° | 119.8° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C4 | C3 | H3 | 119.7° | 120.1° |
| C3 | C4 | C5 | 118.3° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.7° |
| C4 | C5 | H5 | 120.1° | 120.2° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | H6 | 119.3° | 118.6° |
| O7 | C7 | N8 | 118.5° | 121.6° |
| C7 | N8 | C9 | 129.2° | 124.6° |
| C7 | N8 | HN8 | 115.4° | 121.3° |
| C9 | N8 | HN8 | 115.4° | 114.0° |
| N8 | C9 | C10 | 111.2° | 111.7° |
| N8 | C9 | H91 | 108.5° | 108.7° |
| N8 | C9 | H92 | 108.9° | 109.9° |
| C10 | C9 | H91 | 108.5° | 109.3° |
| C10 | C9 | H92 | 108.9° | 109.4° |
| C9 | C10 | N11 | 117.7° | 112.2° |
| C9 | C10 | H101 | 104.9° | 108.6° |
| C9 | C10 | H102 | 106.8° | 108.5° |
| H91 | C9 | H92 | 110.8° | 107.7° |
| N11 | C10 | H101 | 104.9° | 110.1° |
| N11 | C10 | H102 | 106.8° | 110.1° |
| C10 | N11 | C12 | 126.3° | 117.2° |
| C10 | N11 | C14 | 118.7° | 117.1° |
| H101 | C10 | H102 | 116.2° | 107.2° |
| C12 | N11 | C14 | 114.9° | 115.6° |
| N11 | C12 | C13 | 118.5° | 113.5° |
| N11 | C12 | H121 | 104.5° | 109.7° |
| N11 | C12 | H122 | 106.6° | 109.6° |
| N11 | C14 | C15 | 109.6° | 113.9° |
| N11 | C14 | H141 | 109.4° | 109.6° |
| N11 | C14 | H142 | 109.4° | 109.9° |
| C13 | C12 | H121 | 104.5° | 107.8° |
| C13 | C12 | H122 | 106.6° | 108.9° |
| C12 | C13 | OXA | 114.9° | 117.3° |
| C12 | C13 | OXB | 116.3° | 117.3° |
| H121 | C12 | H122 | 116.8° | 107.1° |
| OXA | C13 | OXB | 128.7° | 125.4° |
| C13 | OXB | CU | 72.1° | 101.8° |
| OXB | CU | OXC | 152.2° | 161.3° |
| C15 | C14 | H141 | 109.4° | 108.1° |
| C15 | C14 | H142 | 109.5° | 108.4° |
| C14 | C15 | OXC | 111.0° | 119.0° |
| C14 | C15 | OXD | 115.1° | 116.0° |
| H141 | C14 | H142 | 109.6° | 106.8° |
| OXC | C15 | OXD | 133.9° | 125.0° |
| C15 | OXC | CU | 125.1° | 103.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | N1 | 125.5° | 120.9° |
| O1 | S | O2 | C4 | 121.7° | 123.1° |
| O1 | S | N1 | C4 | 114.8° | 116.3° |
| O1 | S | N1 | HN11 | 18.8° | 60.0° |
| O1 | S | N1 | HN12 | 101.2° | 164.5° |
| O1 | S | C4 | C3 | 167.8° | 161.5° |
| O1 | S | C4 | C5 | 13.8° | 19.1° |
| O2 | S | N1 | C4 | 110.7° | 115.6° |
| O2 | S | N1 | HN11 | 115.7° | 68.0° |
| O2 | S | N1 | HN12 | 124.4° | 67.4° |
| O2 | S | C4 | C3 | 35.4° | 32.2° |
| O2 | S | C4 | C5 | 146.2° | 148.4° |
| S | N1 | HN11 | HN12 | 120.0° | 134.1° |
| N1 | S | C4 | C3 | 76.2° | 83.0° |
| N1 | S | C4 | C5 | 102.2° | 96.4° |
| C4 | S | N1 | HN11 | 133.6° | 176.3° |
| C4 | S | N1 | HN12 | 13.6° | 48.2° |
| S | C4 | C3 | C2 | 176.0° | 179.6° |
| S | C4 | C3 | C5 | 178.4° | 179.4° |
| S | C4 | C3 | H3 | 4.0° | 0.4° |
| S | C4 | C5 | C6 | 171.9° | 179.9° |
| S | C4 | C5 | H5 | 8.1° | 0.4° |
| C2 | C1 | C6 | C7 | 177.3° | 175.7° |
| C1 | C2 | C3 | H2 | 180.0° | 177.2° |
| C1 | C2 | C3 | C4 | 0.5° | 2.3° |
| C1 | C2 | C3 | H3 | 179.6° | 178.5° |
| C2 | C1 | C6 | C5 | 3.7° | 3.1° |
| C2 | C1 | C6 | H6 | 176.3° | 178.7° |
| C2 | C1 | C7 | O7 | 9.0° | 15.7° |
| C2 | C1 | C7 | N8 | 171.3° | 162.4° |
| C6 | C1 | C2 | C3 | 0.6° | 3.3° |
| C6 | C1 | C2 | H2 | 179.5° | 179.5° |
| C1 | C6 | C5 | C4 | 9.0° | 1.8° |
| C1 | C6 | C5 | H6 | 180.0° | 178.3° |
| C1 | C6 | C5 | H5 | 171.0° | 178.7° |
| C6 | C1 | C7 | O7 | 168.3° | 160.0° |
| C6 | C1 | C7 | N8 | 11.5° | 21.9° |
| C7 | C1 | C2 | C3 | 176.8° | 179.3° |
| C7 | C1 | C2 | H2 | 3.2° | 3.5° |
| C7 | C1 | C6 | C5 | 179.0° | 178.8° |
| C7 | C1 | C6 | H6 | 1.0° | 2.9° |
| C1 | C7 | O7 | N8 | 179.7° | 178.0° |
| C1 | C7 | N8 | C9 | 170.8° | 174.1° |
| C1 | C7 | N8 | HN8 | 9.1° | 9.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.2° |
| C2 | C3 | C4 | C5 | 5.6° | 1.0° |
| H2 | C2 | C3 | C4 | 179.5° | 179.5° |
| H2 | C2 | C3 | H3 | 0.4° | 1.3° |
| C3 | C4 | C5 | C6 | 9.7° | 0.8° |
| C3 | C4 | C5 | H5 | 170.3° | 179.8° |
| H3 | C3 | C4 | C5 | 174.5° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 171.0° | 179.9° |
| H5 | C5 | C6 | H6 | 9.0° | 0.4° |
| O7 | C7 | N8 | C9 | 9.4° | 7.9° |
| O7 | C7 | N8 | HN8 | 170.6° | 168.6° |
| C7 | N8 | C9 | HN8 | 180.0° | 176.8° |
| C7 | N8 | C9 | C10 | 101.6° | 103.5° |
| C7 | N8 | C9 | H91 | 17.6° | 135.8° |
| C7 | N8 | C9 | H92 | 138.4° | 18.2° |
| N8 | C9 | C10 | H91 | 119.3° | 120.3° |
| N8 | C9 | C10 | H92 | 120.0° | 122.0° |
| N8 | C9 | H91 | H92 | 119.5° | 119.1° |
| N8 | C9 | C10 | N11 | 156.6° | 159.0° |
| N8 | C9 | C10 | H101 | 87.3° | 79.1° |
| N8 | C9 | C10 | H102 | 36.6° | 37.2° |
| HN8 | N8 | C9 | C10 | 78.4° | 79.7° |
| HN8 | N8 | C9 | H91 | 162.3° | 40.9° |
| HN8 | N8 | C9 | H92 | 41.6° | 158.6° |
| C10 | C9 | H91 | H92 | 119.5° | 118.8° |
| C9 | C10 | N11 | H101 | 116.1° | 121.1° |
| C9 | C10 | N11 | H102 | 120.0° | 120.9° |
| C9 | C10 | H101 | H102 | 117.7° | 117.0° |
| C9 | C10 | N11 | C12 | 118.2° | 105.2° |
| C9 | C10 | N11 | C14 | 57.9° | 111.0° |
| H91 | C9 | C10 | N11 | 37.3° | 38.7° |
| H91 | C9 | C10 | H101 | 153.4° | 160.6° |
| H91 | C9 | C10 | H102 | 82.7° | 83.1° |
| H92 | C9 | C10 | N11 | 83.4° | 79.0° |
| H92 | C9 | C10 | H101 | 32.7° | 42.9° |
| H92 | C9 | C10 | H102 | 156.6° | 159.1° |
| N11 | C10 | H101 | H102 | 117.7° | 119.8° |
| C10 | N11 | C12 | C14 | 176.2° | 144.3° |
| C10 | N11 | C12 | C13 | 23.6° | 135.5° |
| C10 | N11 | C12 | H121 | 139.3° | 14.8° |
| C10 | N11 | C12 | H122 | 96.4° | 102.5° |
| C10 | N11 | C14 | C15 | 88.3° | 99.7° |
| C10 | N11 | C14 | H141 | 31.6° | 139.1° |
| C10 | N11 | C14 | H142 | 151.7° | 22.1° |
| H101 | C10 | N11 | C12 | 2.1° | 15.9° |
| H101 | C10 | N11 | C14 | 174.0° | 127.9° |
| H102 | C10 | N11 | C12 | 121.7° | 133.9° |
| H102 | C10 | N11 | C14 | 62.1° | 9.9° |
| N11 | C12 | C13 | H121 | 115.7° | 121.8° |
| N11 | C12 | C13 | H122 | 120.0° | 122.3° |
| N11 | C12 | H121 | H122 | 117.4° | 118.8° |
| N11 | C12 | C13 | OXA | 69.8° | 127.4° |
| N11 | C12 | C13 | OXB | 110.1° | 52.6° |
| C12 | N11 | C14 | C15 | 95.1° | 115.9° |
| C12 | N11 | C14 | H141 | 144.9° | 5.3° |
| C12 | N11 | C14 | H142 | 24.9° | 122.3° |
| C14 | N11 | C12 | C13 | 160.2° | 80.1° |
| C14 | N11 | C12 | H121 | 44.5° | 159.2° |
| C14 | N11 | C12 | H122 | 79.8° | 41.9° |
| N11 | C14 | C15 | H141 | 119.9° | 122.0° |
| N11 | C14 | C15 | H142 | 120.0° | 122.6° |
| N11 | C14 | H141 | H142 | 120.0° | 119.0° |
| N11 | C14 | C15 | OXC | 18.5° | 13.3° |
| N11 | C14 | C15 | OXD | 161.6° | 166.3° |
| C13 | C12 | H121 | H122 | 117.4° | 117.1° |
| C12 | C13 | OXA | OXB | 179.9° | 180.0° |
| C12 | C13 | OXB | CU | 47.4° | 63.9° |
| H121 | C12 | C13 | OXA | 174.5° | 110.8° |
| H121 | C12 | C13 | OXB | 5.6° | 69.2° |
| H122 | C12 | C13 | OXA | 50.2° | 5.1° |
| H122 | C12 | C13 | OXB | 129.9° | 174.9° |
| OXA | C13 | OXB | CU | 132.5° | 116.1° |
| C13 | OXB | CU | OXC | 119.8° | 10.6° |
| OXB | CU | OXC | C15 | 103.4° | 21.7° |
| C15 | C14 | H141 | H142 | 120.0° | 116.4° |
| C14 | C15 | OXC | OXD | 180.0° | 179.6° |
| C14 | C15 | OXC | CU | 2.7° | 54.8° |
| H141 | C14 | C15 | OXC | 138.4° | 135.3° |
| H141 | C14 | C15 | OXD | 41.6° | 44.3° |
| H142 | C14 | C15 | OXC | 101.5° | 109.3° |
| H142 | C14 | C15 | OXD | 78.5° | 71.1° |
| OXD | C15 | OXC | CU | 177.4° | 124.8° |
