106
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.36Å | |
| N1 | C8 | sing | 1.39Å | 1.35Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | O11 | doub | 1.22Å | 1.23Å | |
| C3 | C9 | sing | 1.48Å | 1.42Å | |
| C3 | N12 | doub | 1.31Å | 1.45Å | |
| C4 | C5 | sing | 1.38Å | 1.49Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.47Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| C5 | BR4 | sing | 1.89Å | 1.86Å | |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.48Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| N12 | N17 | sing | 1.29Å | 1.24Å | |
| N17 | C19 | sing | 1.40Å | 1.36Å | |
| C19 | C20 | doub | 1.39Å | 1.47Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.50Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.49Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.48Å | Aromatic |
| C22 | S27 | sing | 1.76Å | 1.77Å | |
| C23 | C24 | doub | 1.38Å | 1.46Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| S27 | O28 | doub | 1.42Å | 1.44Å | |
| S27 | O29 | doub | 1.42Å | 1.43Å | |
| S27 | N30 | sing | 1.66Å | 1.64Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å | |
| N30 | H302 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N17 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 109.4° | 111.4° |
| N1 | C2 | C3 | 109.2° | 108.0° |
| N1 | C2 | O11 | 129.1° | 126.0° |
| C2 | N1 | H1 | 125.3° | 124.3° |
| N1 | C8 | C7 | 130.1° | 131.7° |
| N1 | C8 | C9 | 109.7° | 109.2° |
| C8 | N1 | H1 | 125.3° | 124.3° |
| C3 | C2 | O11 | 121.7° | 126.0° |
| C2 | C3 | C9 | 104.6° | 105.0° |
| C2 | C3 | N12 | 126.3° | 127.5° |
| C9 | C3 | N12 | 129.1° | 127.5° |
| C3 | C9 | C4 | 130.7° | 133.3° |
| C3 | C9 | C8 | 107.0° | 106.3° |
| C3 | N12 | N17 | 122.9° | 120.0° |
| C5 | C4 | C9 | 117.0° | 119.7° |
| C5 | C4 | H4 | 121.5° | 120.2° |
| C4 | C5 | C6 | 121.9° | 120.1° |
| C4 | C5 | BR4 | 119.8° | 120.0° |
| C9 | C4 | H4 | 121.5° | 120.1° |
| C4 | C9 | C8 | 122.3° | 120.4° |
| C6 | C5 | BR4 | 118.2° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.6° |
| C5 | C6 | H6 | 120.8° | 119.7° |
| C7 | C6 | H6 | 120.8° | 119.7° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.2° | 119.1° |
| N12 | N17 | C19 | 126.2° | 120.0° |
| N12 | N17 | H2 | 116.9° | 120.0° |
| N17 | C19 | C20 | 115.6° | 120.1° |
| N17 | C19 | C24 | 124.3° | 120.0° |
| C19 | N17 | H2 | 116.9° | 119.9° |
| C20 | C19 | C24 | 120.0° | 119.9° |
| C19 | C20 | C21 | 119.6° | 119.9° |
| C19 | C20 | H20 | 120.2° | 120.1° |
| C19 | C24 | C23 | 120.4° | 119.9° |
| C19 | C24 | H24 | 119.8° | 120.1° |
| C21 | C20 | H20 | 120.2° | 120.1° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.6° | 120.1° |
| C21 | C22 | S27 | 115.8° | 119.9° |
| C23 | C22 | S27 | 121.9° | 120.0° |
| C22 | C23 | C24 | 119.2° | 120.1° |
| C22 | C23 | H23 | 120.4° | 119.9° |
| C22 | S27 | O28 | 106.0° | 106.4° |
| C22 | S27 | O29 | 104.4° | 106.4° |
| C22 | S27 | N30 | 113.0° | 107.2° |
| C24 | C23 | H23 | 120.4° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| O28 | S27 | O29 | 118.1° | 123.1° |
| O28 | S27 | N30 | 109.1° | 106.4° |
| O29 | S27 | N30 | 106.4° | 106.4° |
| S27 | N30 | H301 | 109.5° | 120.0° |
| S27 | N30 | H302 | 109.4° | 120.0° |
| H301 | N30 | H302 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | H1 | 180.0° | 179.7° |
| N1 | C2 | C3 | O11 | 179.4° | 180.0° |
| N1 | C2 | C3 | C9 | 2.7° | 0.0° |
| N1 | C2 | C3 | N12 | 179.0° | 180.0° |
| C2 | N1 | C8 | C7 | 179.9° | 180.0° |
| C2 | N1 | C8 | C9 | 1.4° | 0.0° |
| C8 | N1 | C2 | C3 | 2.6° | 0.0° |
| C8 | N1 | C2 | O11 | 176.8° | 180.0° |
| N1 | C8 | C9 | C3 | 0.3° | 0.0° |
| N1 | C8 | C9 | C4 | 179.4° | 180.0° |
| N1 | C8 | C7 | C6 | 179.0° | 179.9° |
| N1 | C8 | C7 | C9 | 178.5° | 180.0° |
| N1 | C8 | C7 | H7 | 1.0° | 0.0° |
| C2 | C3 | C9 | N12 | 178.3° | 179.9° |
| C2 | C3 | C9 | C4 | 179.2° | 180.0° |
| C2 | C3 | C9 | C8 | 1.8° | 0.0° |
| C2 | C3 | N12 | N17 | 35.2° | 0.0° |
| C3 | C2 | N1 | H1 | 177.4° | 179.7° |
| O11 | C2 | C3 | C9 | 176.7° | 180.0° |
| O11 | C2 | C3 | N12 | 1.7° | 0.0° |
| O11 | C2 | N1 | H1 | 3.2° | 0.3° |
| C3 | C9 | C4 | C5 | 180.0° | 179.9° |
| C3 | C9 | C4 | C8 | 178.9° | 179.9° |
| C3 | C9 | C4 | H4 | 0.0° | 0.1° |
| C3 | C9 | C8 | C7 | 178.5° | 180.0° |
| C9 | C3 | N12 | N17 | 146.9° | 180.0° |
| N12 | C3 | C9 | C4 | 1.0° | 0.1° |
| N12 | C3 | C9 | C8 | 179.9° | 180.0° |
| C3 | N12 | N17 | C19 | 166.6° | 180.0° |
| C3 | N12 | N17 | H2 | 13.4° | 0.0° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | BR4 | 177.5° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C4 | C9 | C8 | 1.2° | 0.0° |
| C9 | C4 | C5 | C6 | 1.1° | 0.0° |
| C9 | C4 | C5 | BR4 | 178.5° | 180.0° |
| C4 | C9 | C8 | C7 | 0.6° | 0.1° |
| H4 | C4 | C5 | C6 | 178.9° | 180.0° |
| H4 | C4 | C5 | BR4 | 1.5° | 0.1° |
| H4 | C4 | C9 | C8 | 178.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.5° | 0.1° |
| C5 | C6 | C7 | H7 | 177.5° | 180.0° |
| BR4 | C5 | C6 | C7 | 176.7° | 179.9° |
| BR4 | C5 | C6 | H6 | 3.3° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 2.5° | 0.1° |
| H6 | C6 | C7 | C8 | 177.4° | 179.9° |
| H6 | C6 | C7 | H7 | 2.5° | 0.0° |
| C7 | C8 | N1 | H1 | 0.1° | 0.3° |
| H7 | C7 | C8 | C9 | 177.5° | 180.0° |
| C9 | C8 | N1 | H1 | 178.6° | 179.7° |
| N12 | N17 | C19 | H2 | 180.0° | 179.9° |
| N12 | N17 | C19 | C20 | 141.8° | 180.0° |
| N12 | N17 | C19 | C24 | 41.4° | 0.2° |
| N17 | C19 | C20 | C24 | 176.9° | 179.8° |
| N17 | C19 | C20 | C21 | 175.1° | 180.0° |
| N17 | C19 | C20 | H20 | 4.9° | 0.1° |
| N17 | C19 | C24 | C23 | 175.6° | 179.7° |
| N17 | C19 | C24 | H24 | 4.4° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.9° | 0.0° |
| C19 | C20 | C21 | H21 | 178.1° | 180.0° |
| C20 | C19 | C24 | C23 | 1.1° | 0.5° |
| C20 | C19 | C24 | H24 | 178.9° | 179.7° |
| C20 | C19 | N17 | H2 | 38.2° | 0.1° |
| C24 | C19 | C20 | C21 | 1.8° | 0.2° |
| C24 | C19 | C20 | H20 | 178.2° | 179.7° |
| C19 | C24 | C23 | C22 | 0.4° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C19 | C24 | C23 | H23 | 179.6° | 179.6° |
| C24 | C19 | N17 | H2 | 138.6° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.2° | 0.0° |
| C20 | C21 | C22 | S27 | 166.5° | 180.0° |
| H20 | C20 | C21 | C22 | 178.1° | 180.0° |
| H20 | C20 | C21 | H21 | 1.9° | 0.1° |
| C21 | C22 | C23 | S27 | 164.4° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.2° |
| C21 | C22 | C23 | H23 | 179.5° | 179.9° |
| C21 | C22 | S27 | O28 | 64.0° | 156.5° |
| C21 | C22 | S27 | O29 | 61.4° | 23.6° |
| C21 | C22 | S27 | N30 | 176.5° | 90.0° |
| H21 | C21 | C22 | C23 | 178.8° | 180.0° |
| H21 | C21 | C22 | S27 | 13.5° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.6° | 179.7° |
| C23 | C22 | S27 | O28 | 101.1° | 23.5° |
| C23 | C22 | S27 | O29 | 133.5° | 156.4° |
| C23 | C22 | S27 | N30 | 18.4° | 90.0° |
| S27 | C22 | C23 | C24 | 164.9° | 179.7° |
| S27 | C22 | C23 | H23 | 15.1° | 0.1° |
| C22 | S27 | O28 | O29 | 116.5° | 122.9° |
| C22 | S27 | O28 | N30 | 122.0° | 114.1° |
| C22 | S27 | O29 | N30 | 119.7° | 114.1° |
| C22 | S27 | N30 | H301 | 180.0° | 0.0° |
| C22 | S27 | N30 | H302 | 60.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.1° |
| O28 | S27 | O29 | N30 | 122.9° | 122.9° |
| O28 | S27 | N30 | H301 | 62.3° | 113.5° |
| O28 | S27 | N30 | H302 | 57.7° | 66.5° |
| O29 | S27 | N30 | H301 | 66.0° | 113.6° |
| O29 | S27 | N30 | H302 | 173.9° | 66.4° |
| S27 | N30 | H301 | H302 | 120.0° | 180.0° |
