9ST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C43 | sing | 1.89Å | 1.88Å | |
| O42 | C41 | doub | 1.22Å | 1.23Å | |
| C41 | C43 | sing | 1.40Å | 1.44Å | |
| C41 | N36 | sing | 1.35Å | 1.38Å | |
| C43 | C32 | doub | 1.38Å | 1.35Å | |
| C32 | N30 | sing | 1.39Å | 1.34Å | |
| C32 | C33 | sing | 1.41Å | 1.43Å | |
| N36 | C37 | sing | 1.46Å | 1.46Å | |
| N36 | N35 | sing | 1.40Å | 1.36Å | |
| N30 | C09 | sing | 1.46Å | 1.47Å | |
| C11 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C33 | N35 | doub | 1.30Å | 1.29Å | |
| C09 | C06 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.47Å | 1.46Å | |
| C24 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N05 | sing | 1.47Å | 1.48Å | |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N05 | C01 | sing | 1.47Å | 1.46Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| C37 | H19 | sing | 1.09Å | 1.10Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| C37 | H21 | sing | 1.09Å | 1.10Å | |
| N30 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C43 | C41 | 114.9° | 120.5° |
| BR | C43 | C32 | 122.5° | 120.5° |
| O42 | C41 | C43 | 124.8° | 120.2° |
| O42 | C41 | N36 | 121.2° | 120.2° |
| C43 | C41 | N36 | 114.0° | 119.6° |
| C41 | C43 | C32 | 122.6° | 119.0° |
| C41 | N36 | C37 | 119.6° | 119.7° |
| C41 | N36 | N35 | 125.6° | 120.5° |
| C43 | C32 | N30 | 123.6° | 120.3° |
| C43 | C32 | C33 | 115.9° | 119.4° |
| N30 | C32 | C33 | 120.4° | 120.3° |
| C32 | N30 | C09 | 125.6° | 120.0° |
| C32 | N30 | H9 | 105.3° | 120.0° |
| C32 | C33 | N35 | 124.8° | 120.4° |
| C32 | C33 | H18 | 117.6° | 119.8° |
| C37 | N36 | N35 | 114.8° | 119.7° |
| N36 | C37 | H19 | 109.5° | 109.5° |
| N36 | C37 | H20 | 109.4° | 109.5° |
| N36 | C37 | H21 | 109.5° | 109.4° |
| N36 | N35 | C33 | 117.0° | 121.0° |
| N30 | C09 | C11 | 112.3° | 109.5° |
| N30 | C09 | C06 | 109.5° | 109.5° |
| N30 | C09 | H12 | 109.2° | 109.5° |
| C09 | N30 | H9 | 105.3° | 120.0° |
| C09 | C11 | C14 | 110.0° | 109.2° |
| C11 | C09 | C06 | 109.0° | 109.3° |
| C11 | C09 | H12 | 108.3° | 109.5° |
| C09 | C11 | H13 | 109.4° | 109.5° |
| C09 | C11 | H14 | 109.3° | 109.5° |
| C11 | C14 | C19 | 114.3° | 109.5° |
| C11 | C14 | C16 | 110.1° | 109.3° |
| C14 | C11 | H13 | 109.3° | 109.6° |
| C14 | C11 | H14 | 109.3° | 109.5° |
| C11 | C14 | H15 | 106.5° | 109.5° |
| N35 | C33 | H18 | 117.5° | 119.8° |
| C09 | C06 | N05 | 110.0° | 109.6° |
| C09 | C06 | H10 | 109.3° | 109.4° |
| C09 | C06 | H11 | 109.3° | 109.4° |
| C06 | C09 | H12 | 108.4° | 109.5° |
| C28 | C26 | C24 | 120.3° | 120.0° |
| C26 | C28 | C19 | 120.7° | 120.0° |
| C28 | C26 | H4 | 119.9° | 120.0° |
| C26 | C28 | H5 | 119.6° | 120.0° |
| C26 | C24 | C22 | 119.7° | 120.0° |
| C26 | C24 | H3 | 120.2° | 120.0° |
| C24 | C26 | H4 | 119.9° | 120.0° |
| C28 | C19 | C14 | 121.0° | 120.0° |
| C28 | C19 | C20 | 118.4° | 120.0° |
| C19 | C28 | H5 | 119.7° | 120.0° |
| C06 | N05 | C16 | 111.8° | 111.1° |
| C06 | N05 | C01 | 110.5° | 111.0° |
| N05 | C06 | H10 | 109.4° | 109.5° |
| N05 | C06 | H11 | 109.3° | 109.5° |
| C24 | C22 | C20 | 120.2° | 120.0° |
| C24 | C22 | H2 | 119.9° | 120.0° |
| C22 | C24 | H3 | 120.1° | 120.0° |
| C14 | C19 | C20 | 120.6° | 120.0° |
| C19 | C14 | C16 | 112.3° | 109.5° |
| C19 | C14 | H15 | 106.7° | 109.5° |
| C19 | C20 | C22 | 120.7° | 120.0° |
| C19 | C20 | H1 | 119.6° | 120.0° |
| C14 | C16 | N05 | 112.6° | 109.6° |
| C16 | C14 | H15 | 106.5° | 109.5° |
| C14 | C16 | H16 | 108.7° | 109.5° |
| C14 | C16 | H17 | 108.7° | 109.5° |
| C16 | N05 | C01 | 110.5° | 111.1° |
| N05 | C16 | H16 | 108.7° | 109.4° |
| N05 | C16 | H17 | 108.7° | 109.5° |
| C22 | C20 | H1 | 119.7° | 120.0° |
| C20 | C22 | H2 | 119.9° | 120.0° |
| N05 | C01 | H6 | 109.5° | 109.4° |
| N05 | C01 | H7 | 109.5° | 109.4° |
| N05 | C01 | H8 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.4° | 109.6° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.6° |
| H16 | C16 | H17 | 109.5° | 109.4° |
| H19 | C37 | H20 | 109.5° | 109.5° |
| H19 | C37 | H21 | 109.4° | 109.5° |
| H20 | C37 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C43 | C41 | O42 | 0.3° | 0.5° |
| BR | C43 | C41 | C32 | 179.9° | 179.6° |
| BR | C43 | C41 | N36 | 180.0° | 180.0° |
| BR | C43 | C32 | N30 | 0.0° | 0.2° |
| BR | C43 | C32 | C33 | 180.0° | 179.9° |
| O42 | C41 | C43 | N36 | 179.7° | 179.5° |
| O42 | C41 | C43 | C32 | 179.7° | 180.0° |
| O42 | C41 | N36 | C37 | 0.3° | 0.2° |
| O42 | C41 | N36 | N35 | 180.0° | 179.7° |
| C41 | C43 | C32 | N30 | 180.0° | 179.8° |
| C41 | C43 | C32 | C33 | 0.1° | 0.5° |
| C43 | C41 | N36 | C37 | 179.9° | 179.7° |
| C43 | C41 | N36 | N35 | 0.3° | 0.2° |
| N36 | C41 | C43 | C32 | 0.0° | 0.5° |
| C41 | N36 | C37 | N35 | 179.7° | 179.9° |
| C41 | N36 | N35 | C33 | 0.6° | 0.0° |
| C41 | N36 | C37 | H19 | 179.7° | 180.0° |
| C41 | N36 | C37 | H20 | 59.7° | 59.9° |
| C41 | N36 | C37 | H21 | 60.3° | 60.0° |
| C43 | C32 | N30 | C33 | 179.9° | 179.7° |
| C43 | C32 | N30 | C09 | 170.1° | 179.7° |
| C43 | C32 | C33 | N35 | 0.2° | 0.3° |
| C43 | C32 | C33 | H18 | 179.8° | 179.7° |
| C43 | C32 | N30 | H9 | 48.0° | 0.2° |
| C32 | N30 | C09 | H9 | 122.1° | 180.0° |
| C32 | N30 | C09 | C11 | 142.3° | 155.2° |
| N30 | C32 | C33 | N35 | 179.7° | 180.0° |
| C32 | N30 | C09 | C06 | 96.4° | 85.0° |
| C32 | N30 | C09 | H12 | 22.2° | 35.1° |
| N30 | C32 | C33 | H18 | 0.3° | 0.1° |
| C32 | C33 | N35 | N36 | 0.5° | 0.1° |
| C33 | C32 | N30 | C09 | 10.0° | 0.0° |
| C32 | C33 | N35 | H18 | 180.0° | 179.9° |
| C33 | C32 | N30 | H9 | 132.1° | 179.9° |
| C37 | N36 | N35 | C33 | 179.8° | 180.0° |
| N36 | C37 | H19 | H20 | 120.0° | 120.0° |
| N36 | C37 | H19 | H21 | 120.0° | 120.0° |
| N36 | C37 | H20 | H21 | 120.0° | 119.9° |
| N36 | N35 | C33 | H18 | 179.5° | 180.0° |
| N35 | N36 | C37 | H19 | 0.0° | 0.0° |
| N35 | N36 | C37 | H20 | 120.0° | 120.0° |
| N35 | N36 | C37 | H21 | 120.0° | 120.0° |
| N30 | C09 | C11 | C06 | 121.6° | 120.0° |
| N30 | C09 | C11 | H12 | 120.6° | 120.1° |
| N30 | C09 | C11 | C14 | 179.6° | 177.6° |
| N30 | C09 | C06 | H12 | 119.0° | 120.1° |
| N30 | C09 | C06 | N05 | 175.3° | 179.2° |
| N30 | C09 | C06 | H10 | 55.2° | 59.1° |
| N30 | C09 | C06 | H11 | 64.6° | 60.8° |
| N30 | C09 | C11 | H13 | 60.3° | 57.7° |
| N30 | C09 | C11 | H14 | 59.5° | 62.5° |
| C09 | C11 | C14 | H13 | 120.1° | 119.9° |
| C09 | C11 | C14 | H14 | 120.1° | 119.9° |
| C11 | C09 | C06 | H12 | 117.7° | 119.9° |
| C11 | C09 | C06 | N05 | 61.5° | 59.2° |
| C09 | C11 | C14 | C19 | 178.6° | 177.6° |
| C09 | C11 | C14 | C16 | 54.0° | 57.6° |
| C11 | C09 | C06 | H10 | 178.5° | 60.9° |
| C11 | C09 | C06 | H11 | 58.6° | 179.2° |
| C09 | C11 | H13 | H14 | 119.7° | 120.1° |
| C09 | C11 | C14 | H15 | 61.1° | 62.3° |
| C11 | C09 | N30 | H9 | 95.6° | 24.8° |
| C14 | C11 | C09 | C06 | 58.9° | 57.6° |
| C11 | C14 | C19 | C28 | 73.8° | 119.9° |
| C11 | C14 | C19 | C16 | 126.3° | 119.8° |
| C11 | C14 | C19 | H15 | 117.4° | 120.1° |
| C11 | C14 | C19 | C20 | 107.4° | 60.5° |
| C11 | C14 | C16 | H15 | 115.0° | 119.9° |
| C11 | C14 | C16 | N05 | 52.2° | 59.2° |
| C14 | C11 | C09 | H12 | 59.0° | 62.3° |
| C14 | C11 | H13 | H14 | 119.8° | 120.2° |
| C11 | C14 | C16 | H16 | 68.3° | 179.2° |
| C11 | C14 | C16 | H17 | 172.7° | 60.9° |
| C09 | C06 | N05 | H10 | 120.1° | 120.0° |
| C09 | C06 | N05 | H11 | 120.1° | 120.0° |
| C09 | C06 | N05 | C16 | 59.9° | 61.7° |
| C09 | C06 | N05 | C01 | 176.6° | 174.1° |
| C09 | C06 | H10 | H11 | 119.8° | 119.9° |
| C06 | C09 | C11 | H13 | 61.2° | 62.3° |
| C06 | C09 | C11 | H14 | 178.9° | 177.5° |
| C06 | C09 | N30 | H9 | 25.7° | 95.0° |
| C28 | C26 | C24 | H4 | 180.0° | 179.8° |
| C26 | C28 | C19 | H5 | 180.0° | 179.9° |
| C28 | C26 | C24 | C22 | 0.1° | 0.1° |
| C26 | C28 | C19 | C14 | 179.6° | 180.0° |
| C26 | C28 | C19 | C20 | 0.8° | 0.5° |
| C28 | C26 | C24 | H3 | 179.9° | 180.0° |
| C24 | C26 | C28 | C19 | 0.4° | 0.2° |
| C26 | C24 | C22 | H3 | 180.0° | 179.9° |
| C26 | C24 | C22 | C20 | 0.2° | 0.0° |
| C26 | C24 | C22 | H2 | 179.8° | 180.0° |
| C24 | C26 | C28 | H5 | 179.6° | 180.0° |
| C28 | C19 | C14 | C20 | 178.8° | 179.5° |
| C28 | C19 | C14 | C16 | 52.5° | 120.3° |
| C28 | C19 | C20 | C22 | 0.9° | 0.5° |
| C28 | C19 | C20 | H1 | 179.1° | 179.7° |
| C19 | C28 | C26 | H4 | 179.6° | 179.9° |
| C28 | C19 | C14 | H15 | 168.9° | 0.2° |
| C06 | N05 | C16 | C14 | 55.7° | 61.7° |
| C06 | N05 | C16 | C01 | 123.5° | 124.1° |
| C06 | N05 | C01 | H6 | 180.0° | 64.0° |
| C06 | N05 | C01 | H7 | 60.0° | 176.1° |
| C06 | N05 | C01 | H8 | 60.0° | 56.1° |
| N05 | C06 | H10 | H11 | 119.8° | 120.0° |
| N05 | C06 | C09 | H12 | 56.3° | 60.8° |
| C06 | N05 | C16 | H16 | 64.8° | 178.2° |
| C06 | N05 | C16 | H17 | 176.1° | 58.3° |
| C24 | C22 | C20 | C19 | 0.6° | 0.3° |
| C24 | C22 | C20 | H2 | 180.0° | 180.0° |
| C24 | C22 | C20 | H1 | 179.4° | 180.0° |
| C22 | C24 | C26 | H4 | 179.9° | 179.7° |
| C19 | C14 | C16 | H15 | 116.4° | 120.1° |
| C19 | C14 | C16 | N05 | 179.2° | 179.1° |
| C14 | C19 | C20 | C22 | 179.7° | 180.0° |
| C14 | C19 | C20 | H1 | 0.3° | 0.2° |
| C14 | C19 | C28 | H5 | 0.4° | 0.1° |
| C19 | C14 | C11 | H13 | 61.3° | 57.7° |
| C19 | C14 | C11 | H14 | 58.5° | 62.5° |
| C19 | C14 | C16 | H16 | 60.3° | 60.8° |
| C19 | C14 | C16 | H17 | 58.8° | 59.1° |
| C20 | C19 | C14 | C16 | 126.2° | 59.3° |
| C19 | C20 | C22 | H1 | 180.0° | 179.8° |
| C19 | C20 | C22 | H2 | 179.4° | 179.8° |
| C20 | C19 | C28 | H5 | 179.2° | 179.7° |
| C20 | C19 | C14 | H15 | 9.9° | 179.4° |
| C14 | C16 | N05 | H16 | 120.5° | 120.1° |
| C14 | C16 | N05 | H17 | 120.4° | 120.1° |
| C14 | C16 | N05 | C01 | 179.2° | 174.2° |
| C16 | C14 | C11 | H13 | 66.1° | 62.3° |
| C16 | C14 | C11 | H14 | 174.0° | 177.5° |
| C14 | C16 | H16 | H17 | 118.6° | 120.0° |
| C16 | N05 | C01 | H6 | 55.7° | 60.2° |
| C16 | N05 | C01 | H7 | 175.8° | 59.7° |
| C16 | N05 | C01 | H8 | 64.2° | 179.7° |
| C16 | N05 | C06 | H10 | 179.9° | 58.3° |
| C16 | N05 | C06 | H11 | 60.2° | 178.3° |
| N05 | C16 | C14 | H15 | 62.8° | 60.7° |
| N05 | C16 | H16 | H17 | 118.6° | 119.9° |
| C20 | C22 | C24 | H3 | 179.8° | 179.9° |
| N05 | C01 | H6 | H7 | 120.0° | 119.9° |
| N05 | C01 | H6 | H8 | 120.0° | 120.0° |
| N05 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | N05 | C06 | H10 | 56.6° | 65.8° |
| C01 | N05 | C06 | H11 | 63.3° | 54.2° |
| C01 | N05 | C16 | H16 | 58.7° | 54.1° |
| C01 | N05 | C16 | H17 | 60.4° | 65.8° |
| H1 | C20 | C22 | H2 | 0.6° | 0.0° |
| H2 | C22 | C24 | H3 | 0.2° | 0.0° |
| H3 | C24 | C26 | H4 | 0.1° | 0.2° |
| H4 | C26 | C28 | H5 | 0.4° | 0.2° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H10 | C06 | C09 | H12 | 63.8° | 179.2° |
| H11 | C06 | C09 | H12 | 176.3° | 59.3° |
| H12 | C09 | C11 | H13 | 179.1° | 177.8° |
| H12 | C09 | C11 | H14 | 61.1° | 57.6° |
| H12 | C09 | N30 | H9 | 144.3° | 144.9° |
| H13 | C11 | C14 | H15 | 178.8° | 177.8° |
| H14 | C11 | C14 | H15 | 59.0° | 57.6° |
| H15 | C14 | C16 | H16 | 176.7° | 59.3° |
| H15 | C14 | C16 | H17 | 57.6° | 179.2° |
| H19 | C37 | H20 | H21 | 120.0° | 120.0° |
