B17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N | sing | 1.66Å | 1.57Å | |
| S | O1 | doub | 1.42Å | 1.47Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | C4 | sing | 1.76Å | 1.78Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O7 | doub | 1.22Å | 1.22Å | |
| C7 | N8 | sing | 1.35Å | 1.34Å | |
| N8 | C9 | sing | 1.46Å | 1.49Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | O11 | sing | 1.43Å | 1.41Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O14 | sing | 1.43Å | 1.40Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C8 | sing | 1.53Å | 17.30Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C8 | N1 | sing | 1.47Å | 0.00Å | |
| C8 | H81 | sing | 1.09Å | 0.00Å | |
| C8 | H82 | sing | 1.09Å | 0.00Å | |
| N1 | C11 | sing | 1.45Å | 0.00Å | |
| N1 | C16 | sing | 1.48Å | 0.00Å | |
| C11 | C14 | sing | 1.53Å | 0.00Å | |
| C11 | H111 | sing | 1.09Å | 0.00Å | |
| C11 | H112 | sing | 1.09Å | 0.00Å | |
| C14 | O3 | sing | 1.40Å | 0.00Å | |
| C14 | O4 | doub | 1.21Å | 0.00Å | |
| O3 | CU1 | sing | 1.53Å | 0.00Å | |
| C16 | C17 | sing | 1.53Å | 0.00Å | |
| C16 | H161 | sing | 1.09Å | 0.00Å | |
| C16 | H162 | sing | 1.09Å | 0.00Å | |
| C17 | O5 | sing | 1.42Å | 0.00Å | |
| C17 | O6 | doub | 1.21Å | 0.00Å | |
| O5 | CU1 | sing | 1.50Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | S | O1 | 109.8° | 106.4° |
| N | S | O2 | 110.4° | 106.4° |
| N | S | C4 | 107.3° | 107.2° |
| S | N | HN1 | 109.5° | 120.0° |
| S | N | HN2 | 109.5° | 120.1° |
| O1 | S | O2 | 118.4° | 123.2° |
| O1 | S | C4 | 104.9° | 106.4° |
| O2 | S | C4 | 105.3° | 106.4° |
| S | C4 | C3 | 120.2° | 119.9° |
| S | C4 | C5 | 120.1° | 119.8° |
| HN1 | N | HN2 | 109.4° | 119.9° |
| C2 | C1 | C6 | 118.7° | 119.7° |
| C2 | C1 | C7 | 117.8° | 120.1° |
| C1 | C2 | C3 | 121.4° | 119.8° |
| C1 | C2 | H2 | 119.3° | 120.1° |
| C6 | C1 | C7 | 123.4° | 120.1° |
| C1 | C6 | C5 | 120.5° | 119.8° |
| C1 | C6 | H6 | 119.8° | 120.1° |
| C1 | C7 | O7 | 121.9° | 120.0° |
| C1 | C7 | N8 | 118.3° | 120.0° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.2° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C4 | C3 | H3 | 120.5° | 119.9° |
| C3 | C4 | C5 | 119.6° | 120.3° |
| C4 | C5 | C6 | 120.5° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| O7 | C7 | N8 | 119.3° | 120.0° |
| C7 | N8 | C9 | 122.2° | 120.0° |
| C7 | N8 | HN8 | 118.9° | 120.0° |
| C9 | N8 | HN8 | 118.9° | 120.0° |
| N8 | C9 | C10 | 108.8° | 109.5° |
| N8 | C9 | H91 | 109.6° | 109.5° |
| N8 | C9 | H92 | 109.6° | 109.4° |
| C10 | C9 | H91 | 109.6° | 109.4° |
| C10 | C9 | H92 | 109.6° | 109.4° |
| C9 | C10 | O11 | 114.9° | 109.5° |
| C9 | C10 | H101 | 108.1° | 109.5° |
| C9 | C10 | H102 | 108.1° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| O11 | C10 | H101 | 108.1° | 109.5° |
| O11 | C10 | H102 | 108.1° | 109.5° |
| C10 | O11 | C12 | 111.5° | 114.0° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| O11 | C12 | C13 | 116.2° | 109.4° |
| O11 | C12 | H121 | 107.8° | 109.4° |
| O11 | C12 | H122 | 107.8° | 109.5° |
| C13 | C12 | H121 | 107.8° | 109.5° |
| C13 | C12 | H122 | 107.8° | 109.5° |
| C12 | C13 | O14 | 121.8° | 109.5° |
| C12 | C13 | H131 | 106.3° | 109.5° |
| C12 | C13 | H132 | 106.3° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| O14 | C13 | H131 | 106.3° | 109.4° |
| O14 | C13 | H132 | 106.3° | 109.5° |
| C13 | O14 | C15 | 111.1° | 114.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| O14 | C15 | C8 | 116.3° | 109.5° |
| O14 | C15 | H152 | 107.7° | 109.4° |
| O14 | C15 | H153 | 107.7° | 109.5° |
| C8 | C15 | H152 | 107.7° | 109.5° |
| C8 | C15 | H153 | 107.7° | 109.5° |
| C15 | C8 | N1 | 90.0° | 109.5° |
| C15 | C8 | H81 | 90.0° | 109.4° |
| C15 | C8 | H82 | 90.0° | 109.4° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| N1 | C8 | H81 | 90.0° | 109.5° |
| N1 | C8 | H82 | 90.0° | 109.5° |
| C8 | N1 | C11 | 90.0° | 111.0° |
| C8 | N1 | C16 | 90.0° | 111.0° |
| H81 | C8 | H82 | 90.0° | 109.5° |
| C11 | N1 | C16 | 90.0° | 106.8° |
| N1 | C11 | C14 | 90.0° | 110.2° |
| N1 | C11 | H111 | 90.0° | 109.3° |
| N1 | C11 | H112 | 90.0° | 109.3° |
| N1 | C16 | C17 | 90.0° | 115.5° |
| N1 | C16 | H161 | 90.0° | 108.3° |
| N1 | C16 | H162 | 90.0° | 108.3° |
| C14 | C11 | H111 | 90.0° | 109.4° |
| C14 | C11 | H112 | 90.0° | 109.4° |
| C11 | C14 | O3 | 90.0° | 106.3° |
| C11 | C14 | O4 | 90.0° | 126.9° |
| H111 | C11 | H112 | 90.0° | 109.2° |
| O3 | C14 | O4 | 90.0° | 126.8° |
| C14 | O3 | CU1 | 90.0° | 93.5° |
| O3 | CU1 | O5 | 90.0° | 174.1° |
| C17 | C16 | H161 | 90.0° | 108.3° |
| C17 | C16 | H162 | 90.0° | 108.3° |
| C16 | C17 | O5 | 90.0° | 110.0° |
| C16 | C17 | O6 | 90.0° | 125.0° |
| H161 | C16 | H162 | 90.0° | 107.9° |
| O5 | C17 | O6 | 90.0° | 125.0° |
| C17 | O5 | CU1 | 90.0° | 107.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | S | O1 | O2 | 128.0° | 123.0° |
| N | S | O1 | C4 | 115.0° | 114.0° |
| N | S | O2 | C4 | 115.5° | 114.1° |
| S | N | HN1 | HN2 | 120.0° | 180.0° |
| N | S | C4 | C3 | 131.3° | 90.0° |
| N | S | C4 | C5 | 49.3° | 90.1° |
| O1 | S | O2 | C4 | 116.8° | 123.0° |
| O1 | S | N | HN1 | 180.0° | 113.5° |
| O1 | S | N | HN2 | 60.0° | 66.5° |
| O1 | S | C4 | C3 | 112.0° | 23.5° |
| O1 | S | C4 | C5 | 67.4° | 156.4° |
| O2 | S | N | HN1 | 47.7° | 113.6° |
| O2 | S | N | HN2 | 167.7° | 66.5° |
| O2 | S | C4 | C3 | 13.6° | 156.5° |
| O2 | S | C4 | C5 | 166.9° | 23.5° |
| C4 | S | N | HN1 | 66.6° | 0.0° |
| C4 | S | N | HN2 | 53.4° | 180.0° |
| S | C4 | C3 | C2 | 179.7° | 180.0° |
| S | C4 | C3 | C5 | 179.5° | 179.9° |
| S | C4 | C3 | H3 | 0.3° | 0.0° |
| S | C4 | C5 | C6 | 180.0° | 180.0° |
| S | C4 | C5 | H5 | 0.0° | 0.0° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C2 | C1 | C7 | O7 | 11.8° | 0.0° |
| C2 | C1 | C7 | N8 | 176.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C6 | C1 | C7 | O7 | 168.4° | 179.7° |
| C6 | C1 | C7 | N8 | 3.6° | 0.3° |
| C7 | C1 | C2 | C3 | 180.0° | 179.7° |
| C7 | C1 | C2 | H2 | 0.1° | 0.3° |
| C7 | C1 | C6 | C5 | 179.7° | 179.7° |
| C7 | C1 | C6 | H6 | 0.3° | 0.3° |
| C1 | C7 | O7 | N8 | 172.0° | 179.9° |
| C1 | C7 | N8 | C9 | 172.3° | 180.0° |
| C1 | C7 | N8 | HN8 | 7.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| O7 | C7 | N8 | C9 | 0.0° | 0.1° |
| O7 | C7 | N8 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 81.7° | 180.0° |
| C7 | N8 | C9 | H91 | 158.5° | 60.0° |
| C7 | N8 | C9 | H92 | 38.2° | 60.1° |
| N8 | C9 | C10 | H91 | 119.9° | 120.1° |
| N8 | C9 | C10 | H92 | 119.9° | 119.9° |
| N8 | C9 | H91 | H92 | 120.3° | 120.0° |
| N8 | C9 | C10 | O11 | 179.6° | 65.0° |
| N8 | C9 | C10 | H101 | 58.7° | 175.0° |
| N8 | C9 | C10 | H102 | 59.6° | 55.0° |
| HN8 | N8 | C9 | C10 | 98.3° | 0.1° |
| HN8 | N8 | C9 | H91 | 21.5° | 120.0° |
| HN8 | N8 | C9 | H92 | 141.8° | 120.0° |
| C10 | C9 | H91 | H92 | 120.3° | 119.9° |
| C9 | C10 | O11 | H101 | 120.8° | 120.0° |
| C9 | C10 | O11 | H102 | 120.8° | 120.0° |
| C9 | C10 | H101 | H102 | 117.5° | 120.0° |
| C9 | C10 | O11 | C12 | 172.1° | 180.0° |
| H91 | C9 | C10 | O11 | 60.5° | 55.1° |
| H91 | C9 | C10 | H101 | 178.6° | 65.0° |
| H91 | C9 | C10 | H102 | 60.3° | 175.0° |
| H92 | C9 | C10 | O11 | 59.7° | 175.0° |
| H92 | C9 | C10 | H101 | 61.2° | 55.0° |
| H92 | C9 | C10 | H102 | 179.5° | 65.0° |
| O11 | C10 | H101 | H102 | 117.6° | 120.0° |
| C10 | O11 | C12 | C13 | 124.0° | 180.0° |
| C10 | O11 | C12 | H121 | 115.0° | 60.0° |
| C10 | O11 | C12 | H122 | 3.0° | 60.0° |
| H101 | C10 | O11 | C12 | 51.3° | 60.0° |
| H102 | C10 | O11 | C12 | 67.1° | 60.0° |
| O11 | C12 | C13 | H121 | 121.0° | 119.9° |
| O11 | C12 | C13 | H122 | 121.0° | 120.0° |
| O11 | C12 | H121 | H122 | 117.0° | 120.0° |
| O11 | C12 | C13 | O14 | 58.4° | 65.0° |
| O11 | C12 | C13 | H131 | 179.9° | 175.1° |
| O11 | C12 | C13 | H132 | 63.3° | 55.0° |
| C13 | C12 | H121 | H122 | 116.9° | 120.1° |
| C12 | C13 | O14 | H131 | 121.7° | 120.0° |
| C12 | C13 | O14 | H132 | 121.7° | 120.0° |
| C12 | C13 | H131 | H132 | 114.5° | 120.0° |
| C12 | C13 | O14 | C15 | 10.5° | 180.0° |
| H121 | C12 | C13 | O14 | 62.6° | 55.0° |
| H121 | C12 | C13 | H131 | 59.1° | 65.0° |
| H121 | C12 | C13 | H132 | 175.7° | 174.9° |
| H122 | C12 | C13 | O14 | 179.4° | 175.0° |
| H122 | C12 | C13 | H131 | 58.9° | 55.0° |
| H122 | C12 | C13 | H132 | 57.7° | 65.0° |
| O14 | C13 | H131 | H132 | 114.4° | 120.0° |
| C13 | O14 | C15 | C8 | 91.8° | 180.0° |
| C13 | O14 | C15 | H152 | 29.3° | 60.0° |
| C13 | O14 | C15 | H153 | 147.3° | 60.0° |
| H131 | C13 | O14 | C15 | 111.2° | 60.0° |
| H132 | C13 | O14 | C15 | 132.2° | 60.0° |
| O14 | C15 | C8 | H152 | 121.0° | 120.0° |
| O14 | C15 | C8 | H153 | 121.0° | 120.0° |
| O14 | C15 | H152 | H153 | 116.9° | 120.0° |
| O14 | C15 | C8 | N1 | 90.0° | 65.0° |
| O14 | C15 | C8 | H81 | 90.0° | 175.0° |
| O14 | C15 | C8 | H82 | 90.0° | 55.0° |
| C8 | C15 | H152 | H153 | 116.9° | 120.0° |
| C15 | C8 | N1 | H81 | 90.0° | 120.0° |
| C15 | C8 | N1 | H82 | 90.0° | 120.0° |
| C15 | C8 | H81 | H82 | 90.0° | 119.9° |
| C15 | C8 | N1 | C11 | 90.0° | 170.0° |
| C15 | C8 | N1 | C16 | 90.0° | 71.5° |
| H152 | C15 | C8 | N1 | 90.0° | 55.0° |
| H152 | C15 | C8 | H81 | 90.0° | 65.0° |
| H152 | C15 | C8 | H82 | 90.0° | 175.0° |
| H153 | C15 | C8 | N1 | 90.0° | 175.0° |
| H153 | C15 | C8 | H81 | 90.0° | 55.0° |
| H153 | C15 | C8 | H82 | 90.0° | 65.0° |
| N1 | C8 | H81 | H82 | 90.0° | 120.1° |
| C8 | N1 | C11 | C16 | 90.0° | 121.0° |
| C8 | N1 | C11 | C14 | 90.0° | 162.8° |
| C8 | N1 | C11 | H111 | 90.0° | 77.0° |
| C8 | N1 | C11 | H112 | 90.0° | 42.5° |
| C8 | N1 | C16 | C17 | 90.0° | 36.4° |
| C8 | N1 | C16 | H161 | 90.0° | 85.2° |
| C8 | N1 | C16 | H162 | 90.0° | 158.0° |
| H81 | C8 | N1 | C11 | 90.0° | 50.0° |
| H81 | C8 | N1 | C16 | 90.0° | 168.6° |
| H82 | C8 | N1 | C11 | 90.0° | 70.0° |
| H82 | C8 | N1 | C16 | 90.0° | 48.5° |
| N1 | C11 | C14 | H111 | 90.0° | 120.2° |
| N1 | C11 | C14 | H112 | 90.0° | 120.3° |
| N1 | C11 | H111 | H112 | 90.0° | 119.6° |
| N1 | C11 | C14 | O3 | 90.0° | 123.8° |
| N1 | C11 | C14 | O4 | 90.0° | 56.2° |
| C11 | N1 | C16 | C17 | 90.0° | 84.7° |
| C11 | N1 | C16 | H161 | 90.0° | 153.7° |
| C11 | N1 | C16 | H162 | 90.0° | 36.9° |
| C16 | N1 | C11 | C14 | 90.0° | 41.8° |
| C16 | N1 | C11 | H111 | 90.0° | 162.0° |
| C16 | N1 | C11 | H112 | 90.0° | 78.5° |
| N1 | C16 | C17 | H161 | 90.0° | 121.6° |
| N1 | C16 | C17 | H162 | 90.0° | 121.6° |
| N1 | C16 | H161 | H162 | 90.0° | 117.0° |
| N1 | C16 | C17 | O5 | 90.0° | 56.0° |
| N1 | C16 | C17 | O6 | 90.0° | 124.0° |
| C14 | C11 | H111 | H112 | 90.0° | 119.7° |
| C11 | C14 | O3 | O4 | 90.0° | 180.0° |
| C11 | C14 | O3 | CU1 | 90.0° | 44.8° |
| H111 | C11 | C14 | O3 | 90.0° | 116.1° |
| H111 | C11 | C14 | O4 | 90.0° | 63.9° |
| H112 | C11 | C14 | O3 | 90.0° | 3.5° |
| H112 | C11 | C14 | O4 | 90.0° | 176.5° |
| C14 | O3 | CU1 | O5 | 90.0° | 3.3° |
| O4 | C14 | O3 | CU1 | 90.0° | 135.2° |
| O3 | CU1 | O5 | C17 | 90.0° | 37.6° |
| C17 | C16 | H161 | H162 | 90.0° | 117.0° |
| C16 | C17 | O5 | O6 | 90.0° | 180.0° |
| C16 | C17 | O5 | CU1 | 90.0° | 31.1° |
| H161 | C16 | C17 | O5 | 90.0° | 177.6° |
| H161 | C16 | C17 | O6 | 90.0° | 2.4° |
| H162 | C16 | C17 | O5 | 90.0° | 65.6° |
| H162 | C16 | C17 | O6 | 90.0° | 114.4° |
| O6 | C17 | O5 | CU1 | 90.0° | 148.9° |
