7B0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S1 | doub | 1.42Å | 1.50Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| O2 | S1 | doub | 1.42Å | 1.50Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| O3 | C2 | sing | 1.34Å | 1.23Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| N17 | C14 | sing | 1.47Å | 1.48Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| N17 | H7 | sing | 1.01Å | 1.00Å | |
| N17 | H8 | sing | 1.01Å | 1.00Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | O2 | 109.0° | 123.2° |
| O4 | S1 | N2 | 110.0° | 106.4° |
| O4 | S1 | N1 | 110.3° | 106.4° |
| O1 | C2 | O3 | 119.4° | 120.0° |
| O1 | C2 | C4 | 120.1° | 120.0° |
| O2 | S1 | N2 | 108.9° | 106.4° |
| O2 | S1 | N1 | 109.3° | 106.4° |
| N2 | S1 | N1 | 109.4° | 107.2° |
| S1 | N2 | H15 | 109.5° | 120.0° |
| S1 | N2 | H16 | 109.5° | 120.0° |
| S1 | N1 | C4 | 112.2° | 120.0° |
| S1 | N1 | H14 | 108.8° | 120.0° |
| O3 | C2 | C4 | 120.5° | 120.0° |
| C2 | O3 | H13 | 109.5° | 117.0° |
| C2 | C4 | N1 | 109.7° | 109.5° |
| C2 | C4 | C5 | 109.5° | 109.5° |
| C2 | C4 | H12 | 109.3° | 109.5° |
| N1 | C4 | C5 | 109.0° | 109.5° |
| N1 | C4 | H12 | 110.1° | 109.5° |
| C4 | N1 | H14 | 108.8° | 120.0° |
| C4 | C5 | C8 | 112.3° | 109.5° |
| C4 | C5 | H10 | 108.7° | 109.4° |
| C4 | C5 | H11 | 108.8° | 109.4° |
| C5 | C4 | H12 | 109.3° | 109.4° |
| C5 | C8 | C11 | 111.7° | 109.5° |
| C5 | C8 | H1 | 108.9° | 109.5° |
| C5 | C8 | H2 | 108.9° | 109.5° |
| C8 | C5 | H10 | 108.8° | 109.5° |
| C8 | C5 | H11 | 108.8° | 109.5° |
| C8 | C11 | C14 | 111.2° | 109.5° |
| C11 | C8 | H1 | 108.9° | 109.4° |
| C11 | C8 | H2 | 108.9° | 109.4° |
| C8 | C11 | H3 | 109.0° | 109.5° |
| C8 | C11 | H4 | 109.1° | 109.5° |
| N17 | C14 | C11 | 109.7° | 109.4° |
| N17 | C14 | H5 | 109.4° | 109.5° |
| N17 | C14 | H6 | 109.4° | 109.5° |
| C14 | N17 | H7 | 109.5° | 111.0° |
| C14 | N17 | H8 | 109.5° | 111.1° |
| C14 | C11 | H3 | 109.0° | 109.4° |
| C14 | C11 | H4 | 109.0° | 109.5° |
| C11 | C14 | H5 | 109.4° | 109.4° |
| C11 | C14 | H6 | 109.4° | 109.4° |
| H1 | C8 | H2 | 109.4° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | N17 | H8 | 109.4° | 111.0° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | O2 | N2 | 120.0° | 122.9° |
| O4 | S1 | O2 | N1 | 120.5° | 122.9° |
| O4 | S1 | N2 | N1 | 121.2° | 113.5° |
| O4 | S1 | N1 | C4 | 46.9° | 48.5° |
| O4 | S1 | N1 | H14 | 167.3° | 131.5° |
| O4 | S1 | N2 | H15 | 180.0° | 113.5° |
| O4 | S1 | N2 | H16 | 60.0° | 66.5° |
| O1 | C2 | O3 | C4 | 178.8° | 179.7° |
| O1 | C2 | C4 | N1 | 137.1° | 0.3° |
| O1 | C2 | C4 | C5 | 103.3° | 119.7° |
| O1 | C2 | C4 | H12 | 16.4° | 120.3° |
| O1 | C2 | O3 | H13 | 0.0° | 0.3° |
| O2 | S1 | N2 | N1 | 119.4° | 113.5° |
| O2 | S1 | N1 | C4 | 166.6° | 178.5° |
| O2 | S1 | N1 | H14 | 73.0° | 1.4° |
| O2 | S1 | N2 | H15 | 60.6° | 113.5° |
| O2 | S1 | N2 | H16 | 179.4° | 66.5° |
| N2 | S1 | N1 | C4 | 74.2° | 65.0° |
| N2 | S1 | N1 | H14 | 46.2° | 114.9° |
| S1 | N2 | H15 | H16 | 120.0° | 180.0° |
| S1 | N1 | C4 | C2 | 76.9° | 95.0° |
| S1 | N1 | C4 | H14 | 120.4° | 179.9° |
| S1 | N1 | C4 | C5 | 163.2° | 145.0° |
| S1 | N1 | C4 | H12 | 43.3° | 25.0° |
| N1 | S1 | N2 | H15 | 58.8° | 0.0° |
| N1 | S1 | N2 | H16 | 61.2° | 180.0° |
| O3 | C2 | C4 | N1 | 44.1° | 180.0° |
| O3 | C2 | C4 | C5 | 75.4° | 60.0° |
| O3 | C2 | C4 | H12 | 164.8° | 60.0° |
| C2 | C4 | N1 | C5 | 119.9° | 120.0° |
| C2 | C4 | N1 | H12 | 120.2° | 120.0° |
| C2 | C4 | C5 | H12 | 119.7° | 120.0° |
| C2 | C4 | C5 | C8 | 54.2° | 175.0° |
| C2 | C4 | C5 | H10 | 174.6° | 55.0° |
| C2 | C4 | C5 | H11 | 66.3° | 65.0° |
| C4 | C2 | O3 | H13 | 178.8° | 180.0° |
| C2 | C4 | N1 | H14 | 162.7° | 84.9° |
| N1 | C4 | C5 | H12 | 120.3° | 120.0° |
| N1 | C4 | C5 | C8 | 174.1° | 65.0° |
| N1 | C4 | C5 | H10 | 65.4° | 175.0° |
| N1 | C4 | C5 | H11 | 53.7° | 55.1° |
| C4 | C5 | C8 | H10 | 120.4° | 120.0° |
| C4 | C5 | C8 | H11 | 120.4° | 120.0° |
| C4 | C5 | C8 | C11 | 179.7° | 180.0° |
| C4 | C5 | C8 | H1 | 59.4° | 60.0° |
| C4 | C5 | C8 | H2 | 59.9° | 60.0° |
| C4 | C5 | H10 | H11 | 118.7° | 119.9° |
| C5 | C4 | N1 | H14 | 42.8° | 35.1° |
| C5 | C8 | C11 | H1 | 120.4° | 120.0° |
| C5 | C8 | C11 | H2 | 120.4° | 120.0° |
| C5 | C8 | C11 | C14 | 172.0° | 180.0° |
| C5 | C8 | H1 | H2 | 119.0° | 120.1° |
| C5 | C8 | C11 | H3 | 67.8° | 60.0° |
| C5 | C8 | C11 | H4 | 51.7° | 60.0° |
| C8 | C5 | H10 | H11 | 118.7° | 120.1° |
| C8 | C5 | C4 | H12 | 65.5° | 55.0° |
| C8 | C11 | C14 | N17 | 56.4° | 180.0° |
| C8 | C11 | C14 | H3 | 120.3° | 120.0° |
| C8 | C11 | C14 | H4 | 120.3° | 120.0° |
| C11 | C8 | H1 | H2 | 118.9° | 119.9° |
| C8 | C11 | H3 | H4 | 119.2° | 120.0° |
| C8 | C11 | C14 | H5 | 63.6° | 60.0° |
| C8 | C11 | C14 | H6 | 176.5° | 60.0° |
| C11 | C8 | C5 | H10 | 59.8° | 60.0° |
| C11 | C8 | C5 | H11 | 59.3° | 60.0° |
| N17 | C14 | C11 | H5 | 120.0° | 120.0° |
| N17 | C14 | C11 | H6 | 120.1° | 120.0° |
| N17 | C14 | C11 | H3 | 63.8° | 60.0° |
| N17 | C14 | C11 | H4 | 176.7° | 60.0° |
| N17 | C14 | H5 | H6 | 119.9° | 120.1° |
| C14 | N17 | H7 | H8 | 120.0° | 124.0° |
| C14 | C11 | C8 | H1 | 51.6° | 60.0° |
| C14 | C11 | C8 | H2 | 67.6° | 60.0° |
| C14 | C11 | H3 | H4 | 119.2° | 120.0° |
| C11 | C14 | H5 | H6 | 119.9° | 120.0° |
| C11 | C14 | N17 | H7 | 180.0° | 180.0° |
| C11 | C14 | N17 | H8 | 60.0° | 56.0° |
| H1 | C8 | C11 | H3 | 171.9° | 60.0° |
| H1 | C8 | C11 | H4 | 68.6° | 180.0° |
| H1 | C8 | C5 | H10 | 179.8° | NaN° |
| H1 | C8 | C5 | H11 | 61.0° | 60.0° |
| H2 | C8 | C11 | H3 | 52.6° | 179.9° |
| H2 | C8 | C11 | H4 | 172.1° | 60.1° |
| H2 | C8 | C5 | H10 | 60.5° | 60.0° |
| H2 | C8 | C5 | H11 | 179.6° | 180.0° |
| H3 | C11 | C14 | H5 | 176.2° | 180.0° |
| H3 | C11 | C14 | H6 | 56.3° | 60.0° |
| H4 | C11 | C14 | H5 | 56.7° | 60.0° |
| H4 | C11 | C14 | H6 | 63.2° | 180.0° |
| H5 | C14 | N17 | H7 | 59.9° | 60.0° |
| H5 | C14 | N17 | H8 | 60.0° | 176.0° |
| H6 | C14 | N17 | H7 | 60.0° | 60.0° |
| H6 | C14 | N17 | H8 | 179.9° | 63.9° |
| H10 | C5 | C4 | H12 | 54.9° | 65.0° |
| H11 | C5 | C4 | H12 | 174.0° | 175.0° |
| H12 | C4 | N1 | H14 | 77.1° | 155.1° |
