5H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S19 | O20 | doub | 1.42Å | 1.44Å | |
| S19 | O21 | doub | 1.42Å | 1.44Å | |
| S19 | N22 | sing | 1.66Å | 1.74Å | |
| S19 | C24 | sing | 1.76Å | 1.78Å | |
| N22 | N1 | sing | 1.40Å | 1.48Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C14 | sing | 1.53Å | 1.55Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | BR1 | sing | 1.89Å | 1.88Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.32Å | 1.33Å | |
| C9 | S1 | sing | 1.79Å | 1.77Å | |
| C9 | S2 | doub | 1.71Å | 1.68Å | |
| C14 | C7 | sing | 1.52Å | 1.52Å | |
| C14 | S1 | sing | 1.84Å | 1.77Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | S19 | O21 | 120.1° | 125.4° |
| O20 | S19 | N22 | 105.4° | 105.8° |
| O20 | S19 | C24 | 109.3° | 105.8° |
| O21 | S19 | N22 | 104.6° | 105.8° |
| O21 | S19 | C24 | 109.8° | 105.8° |
| N22 | S19 | C24 | 106.7° | 107.4° |
| S19 | N22 | N1 | 115.6° | 120.0° |
| S19 | N22 | H22 | 107.5° | 120.0° |
| S19 | C24 | C25 | 120.0° | 120.0° |
| S19 | C24 | C30 | 119.9° | 120.0° |
| N1 | N22 | H22 | 107.5° | 120.0° |
| N22 | N1 | C9 | 119.5° | 118.4° |
| N22 | N1 | C7 | 126.6° | 118.3° |
| C25 | C24 | C30 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C24 | C30 | C29 | 120.0° | 120.1° |
| C24 | C30 | H30 | 120.0° | 119.9° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C27 | C26 | H26 | 120.1° | 120.0° |
| C26 | C27 | C29 | 120.6° | 120.0° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| C29 | C27 | H27 | 119.7° | 120.0° |
| C27 | C29 | C30 | 119.6° | 120.0° |
| C27 | C29 | H29 | 120.2° | 120.0° |
| C30 | C29 | H29 | 120.2° | 120.0° |
| C29 | C30 | H30 | 120.0° | 120.0° |
| C2 | C1 | C14 | 112.8° | 109.4° |
| C2 | C1 | H11 | 107.7° | 109.5° |
| C2 | C1 | H12 | 108.4° | 109.5° |
| C1 | C2 | C4 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C14 | C1 | H11 | 107.7° | 109.5° |
| C14 | C1 | H12 | 108.4° | 109.5° |
| C1 | C14 | C7 | 111.9° | 111.3° |
| C1 | C14 | S1 | 113.7° | 111.3° |
| C1 | C14 | H14 | 102.9° | 111.2° |
| H11 | C1 | H12 | 112.0° | 109.5° |
| C4 | C2 | C3 | 120.7° | 120.0° |
| C2 | C4 | C5 | 119.6° | 120.0° |
| C2 | C4 | H4 | 120.2° | 120.0° |
| C2 | C3 | C6 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C8 | 119.8° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C8 | C5 | H5 | 120.1° | 120.0° |
| C5 | C8 | C6 | 120.3° | 120.0° |
| C5 | C8 | BR1 | 120.2° | 120.0° |
| C8 | C6 | C3 | 119.9° | 120.0° |
| C8 | C6 | H6 | 120.0° | 120.1° |
| C6 | C8 | BR1 | 119.5° | 120.0° |
| C3 | C6 | H6 | 120.1° | 119.9° |
| C6 | C3 | H3 | 120.1° | 120.0° |
| C9 | N1 | C7 | 113.8° | 123.3° |
| N1 | C9 | S1 | 111.5° | 103.9° |
| N1 | C9 | S2 | 127.3° | 128.1° |
| N1 | C7 | C14 | 115.9° | 115.4° |
| N1 | C7 | O1 | 121.3° | 122.3° |
| S1 | C9 | S2 | 121.1° | 128.1° |
| C9 | S1 | C14 | 92.0° | 97.6° |
| C7 | C14 | S1 | 102.4° | 99.9° |
| C7 | C14 | H14 | 114.0° | 111.3° |
| C14 | C7 | O1 | 122.8° | 122.3° |
| S1 | C14 | H14 | 112.4° | 111.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | S19 | O21 | N22 | 117.9° | 123.1° |
| O20 | S19 | O21 | C24 | 127.9° | 123.1° |
| O20 | S19 | N22 | C24 | 116.1° | 112.6° |
| O20 | S19 | N22 | N1 | 146.0° | 172.6° |
| O20 | S19 | N22 | H22 | 26.0° | 7.5° |
| O20 | S19 | C24 | C25 | 154.6° | 157.1° |
| O20 | S19 | C24 | C30 | 25.5° | 22.6° |
| O21 | S19 | N22 | C24 | 116.4° | 112.6° |
| O21 | S19 | N22 | N1 | 18.6° | 52.6° |
| O21 | S19 | N22 | H22 | 101.5° | 127.4° |
| O21 | S19 | C24 | C25 | 21.0° | 22.3° |
| O21 | S19 | C24 | C30 | 159.2° | 157.4° |
| S19 | N22 | N1 | H22 | 120.0° | 180.0° |
| N22 | S19 | C24 | C25 | 91.9° | 90.3° |
| N22 | S19 | C24 | C30 | 88.0° | 90.0° |
| S19 | N22 | N1 | C9 | 93.2° | 90.0° |
| S19 | N22 | N1 | C7 | 91.6° | 90.0° |
| C24 | S19 | N22 | N1 | 97.8° | 60.0° |
| C24 | S19 | N22 | H22 | 142.1° | 120.0° |
| S19 | C24 | C25 | C30 | 179.8° | 179.7° |
| S19 | C24 | C25 | C26 | 179.9° | 179.9° |
| S19 | C24 | C25 | H25 | 0.1° | 0.2° |
| S19 | C24 | C30 | C29 | 179.9° | 180.0° |
| S19 | C24 | C30 | H30 | 0.1° | 0.1° |
| N22 | N1 | C9 | C7 | 175.8° | 180.0° |
| N22 | N1 | C9 | S1 | 172.9° | 180.0° |
| N22 | N1 | C9 | S2 | 8.1° | 0.0° |
| N22 | N1 | C7 | C14 | 171.5° | 179.9° |
| N22 | N1 | C7 | O1 | 7.2° | 0.0° |
| H22 | N22 | N1 | C9 | 26.8° | 90.0° |
| H22 | N22 | N1 | C7 | 148.4° | 90.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.6° |
| C24 | C25 | C26 | C27 | 0.0° | 0.4° |
| C24 | C25 | C26 | H26 | 180.0° | 179.7° |
| C25 | C24 | C30 | C29 | 0.0° | 0.3° |
| C25 | C24 | C30 | H30 | 180.0° | 179.7° |
| C30 | C24 | C25 | C26 | 0.0° | 0.5° |
| C30 | C24 | C25 | H25 | 179.9° | 179.9° |
| C24 | C30 | C29 | C27 | 0.0° | 0.0° |
| C24 | C30 | C29 | H30 | 180.0° | 180.0° |
| C24 | C30 | C29 | H29 | 179.9° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C29 | 0.1° | 0.1° |
| C25 | C26 | C27 | H27 | 180.0° | 179.9° |
| H25 | C25 | C26 | C27 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| C26 | C27 | C29 | H27 | 180.0° | 180.0° |
| C26 | C27 | C29 | C30 | 0.1° | 0.0° |
| C26 | C27 | C29 | H29 | 179.9° | 180.0° |
| H26 | C26 | C27 | C29 | 180.0° | 179.9° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| C27 | C29 | C30 | H29 | 180.0° | 180.0° |
| C27 | C29 | C30 | H30 | 180.0° | 180.0° |
| H27 | C27 | C29 | C30 | 180.0° | 179.9° |
| H27 | C27 | C29 | H29 | 0.0° | 0.1° |
| H29 | C29 | C30 | H30 | 0.0° | 0.0° |
| C2 | C1 | C14 | H11 | 118.6° | 120.0° |
| C2 | C1 | C14 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 119.1° | 120.0° |
| C1 | C2 | C4 | C3 | 179.5° | 180.0° |
| C1 | C2 | C4 | C5 | 179.6° | 179.7° |
| C1 | C2 | C4 | H4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C6 | 179.6° | 180.0° |
| C2 | C1 | C14 | C7 | 50.3° | 179.0° |
| C2 | C1 | C14 | S1 | 65.1° | 70.5° |
| C2 | C1 | C14 | H14 | 173.1° | 54.3° |
| C1 | C2 | C3 | H3 | 0.4° | 0.1° |
| C14 | C1 | H11 | H12 | 119.1° | 120.0° |
| C14 | C1 | C2 | C4 | 107.1° | 90.0° |
| C14 | C1 | C2 | C3 | 73.4° | 90.0° |
| C1 | C14 | C7 | N1 | 138.6° | 117.6° |
| C1 | C14 | S1 | C9 | 139.1° | 117.6° |
| C1 | C14 | C7 | S1 | 122.1° | 117.7° |
| C1 | C14 | C7 | H14 | 116.3° | 124.7° |
| C1 | C14 | S1 | H14 | 116.3° | 124.7° |
| C1 | C14 | C7 | O1 | 42.7° | 62.3° |
| H11 | C1 | C2 | C4 | 134.3° | 30.0° |
| H11 | C1 | C2 | C3 | 45.2° | 150.0° |
| H11 | C1 | C14 | C7 | 168.9° | 61.0° |
| H11 | C1 | C14 | S1 | 53.5° | 49.5° |
| H11 | C1 | C14 | H14 | 68.3° | 174.3° |
| H12 | C1 | C2 | C4 | 12.9° | 150.0° |
| H12 | C1 | C2 | C3 | 166.6° | 30.0° |
| H12 | C1 | C14 | C7 | 69.8° | 59.1° |
| H12 | C1 | C14 | S1 | 174.9° | 169.5° |
| H12 | C1 | C14 | H14 | 53.1° | 65.7° |
| C2 | C4 | C5 | H4 | 180.0° | 179.7° |
| C2 | C4 | C5 | C8 | 0.1° | 0.7° |
| C2 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C2 | C3 | C6 | 0.1° | 0.0° |
| C4 | C2 | C3 | H3 | 179.8° | 179.9° |
| C3 | C2 | C4 | C5 | 0.1° | 0.3° |
| C3 | C2 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C6 | C8 | 0.1° | 0.0° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C8 | H5 | 180.0° | 179.4° |
| C4 | C5 | C8 | C6 | 0.0° | 0.7° |
| C4 | C5 | C8 | BR1 | 180.0° | 179.7° |
| H4 | C4 | C5 | C8 | 180.0° | 179.7° |
| H4 | C4 | C5 | H5 | 0.0° | 0.3° |
| C5 | C8 | C6 | BR1 | 180.0° | 179.7° |
| C5 | C8 | C6 | C3 | 0.1° | 0.3° |
| C5 | C8 | C6 | H6 | 179.9° | 179.7° |
| H5 | C5 | C8 | C6 | 180.0° | 180.0° |
| H5 | C5 | C8 | BR1 | 0.0° | 0.3° |
| C8 | C6 | C3 | H6 | 180.0° | 180.0° |
| C8 | C6 | C3 | H3 | 179.8° | 179.9° |
| C3 | C6 | C8 | BR1 | 179.9° | 180.0° |
| H6 | C6 | C8 | BR1 | 0.1° | 0.0° |
| H6 | C6 | C3 | H3 | 0.1° | 0.1° |
| N1 | C9 | S1 | S2 | 179.1° | 179.9° |
| C9 | N1 | C7 | C14 | 3.9° | 0.1° |
| N1 | C9 | S1 | C14 | 18.5° | 0.0° |
| C9 | N1 | C7 | O1 | 177.4° | 180.0° |
| C7 | N1 | C9 | S1 | 11.4° | 0.0° |
| C7 | N1 | C9 | S2 | 167.7° | 180.0° |
| N1 | C7 | C14 | O1 | 178.6° | 179.9° |
| N1 | C7 | C14 | S1 | 16.5° | 0.0° |
| N1 | C7 | C14 | H14 | 105.1° | 117.7° |
| C9 | S1 | C14 | C7 | 18.2° | 0.0° |
| C9 | S1 | C14 | H14 | 104.6° | 117.6° |
| S2 | C9 | S1 | C14 | 160.6° | 179.9° |
| C7 | C14 | S1 | H14 | 122.8° | 117.6° |
| S1 | C14 | C7 | O1 | 164.8° | 180.0° |
| H14 | C14 | C7 | O1 | 73.5° | 62.4° |
