96A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C14 | doub | 1.22Å | 1.24Å | |
| C14 | N22 | sing | 1.35Å | 1.34Å | |
| C14 | N12 | sing | 1.35Å | 1.38Å | |
| N12 | C7 | sing | 1.39Å | 1.41Å | |
| C7 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| N11 | C6 | sing | 1.39Å | 1.40Å | |
| N11 | C5 | sing | 1.35Å | 1.37Å | |
| C6 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C23 | sing | 1.53Å | 1.47Å | |
| C27 | O26 | sing | 1.43Å | 1.39Å | |
| S4 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| S4 | C2 | sing | 1.76Å | 1.70Å | Aromatic |
| C23 | C10 | sing | 1.51Å | 1.50Å | |
| N3 | C5 | sing | 1.35Å | 1.38Å | |
| N3 | S1 | sing | 1.66Å | 1.62Å | |
| O17 | S1 | doub | 1.42Å | 1.43Å | |
| C5 | O20 | doub | 1.22Å | 1.23Å | |
| C10 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| O26 | C28 | sing | 1.43Å | 1.40Å | |
| C19 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | BR24 | sing | 1.89Å | 1.91Å | |
| S1 | C2 | sing | 1.76Å | 1.68Å | |
| S1 | O18 | doub | 1.42Å | 1.43Å | |
| C2 | C8 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C25 | sing | 1.51Å | 1.47Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C14 | N22 | 122.8° | 120.0° |
| O21 | C14 | N12 | 121.5° | 120.1° |
| N22 | C14 | N12 | 115.6° | 120.0° |
| C14 | N22 | H17 | 120.0° | 120.0° |
| C14 | N22 | H18 | 120.0° | 120.0° |
| C14 | N12 | C7 | 131.3° | 119.9° |
| C14 | N12 | H3 | 114.4° | 120.1° |
| N12 | C7 | N9 | 114.4° | 119.7° |
| N12 | C7 | C16 | 122.6° | 119.6° |
| C7 | N12 | H3 | 114.4° | 120.0° |
| N9 | C7 | C16 | 123.0° | 120.7° |
| C7 | N9 | C6 | 118.0° | 121.6° |
| C7 | C16 | C19 | 117.1° | 119.2° |
| C7 | C16 | H8 | 121.4° | 120.4° |
| N9 | C6 | N11 | 112.3° | 119.7° |
| N9 | C6 | C15 | 123.6° | 120.7° |
| C16 | C19 | C15 | 121.5° | 118.6° |
| C16 | C19 | BR24 | 119.3° | 120.7° |
| C19 | C16 | H8 | 121.4° | 120.4° |
| C6 | N11 | C5 | 131.3° | 120.0° |
| N11 | C6 | C15 | 124.1° | 119.6° |
| C6 | N11 | H16 | 114.4° | 120.0° |
| N11 | C5 | N3 | 114.6° | 120.1° |
| N11 | C5 | O20 | 124.3° | 119.9° |
| C5 | N11 | H16 | 114.4° | 119.9° |
| C6 | C15 | C19 | 116.7° | 119.2° |
| C6 | C15 | H4 | 121.7° | 120.4° |
| C23 | C27 | O26 | 108.0° | 109.5° |
| C27 | C23 | C10 | 112.9° | 109.5° |
| C27 | C23 | H9 | 108.6° | 109.5° |
| C27 | C23 | H10 | 108.6° | 109.5° |
| C23 | C27 | H14 | 109.8° | 109.5° |
| C23 | C27 | H15 | 109.8° | 109.5° |
| C27 | O26 | C28 | 111.2° | 114.1° |
| O26 | C27 | H14 | 109.8° | 109.4° |
| O26 | C27 | H15 | 109.8° | 109.4° |
| C10 | S4 | C2 | 91.7° | 90.9° |
| S4 | C10 | C23 | 121.6° | 125.2° |
| S4 | C10 | C13 | 110.9° | 109.6° |
| S4 | C2 | S1 | 121.6° | 125.2° |
| S4 | C2 | C8 | 112.4° | 109.6° |
| C23 | C10 | C13 | 127.5° | 125.2° |
| C10 | C23 | H9 | 108.6° | 109.4° |
| C10 | C23 | H10 | 108.6° | 109.5° |
| C5 | N3 | S1 | 122.6° | 120.0° |
| N3 | C5 | O20 | 121.1° | 120.0° |
| C5 | N3 | H1 | 118.7° | 119.9° |
| N3 | S1 | O17 | 102.9° | 106.4° |
| N3 | S1 | C2 | 114.6° | 107.2° |
| N3 | S1 | O18 | 107.4° | 106.4° |
| S1 | N3 | H1 | 118.7° | 120.0° |
| O17 | S1 | C2 | 106.7° | 106.4° |
| O17 | S1 | O18 | 118.5° | 123.2° |
| C10 | C13 | C8 | 112.5° | 114.9° |
| C10 | C13 | C25 | 122.5° | 122.5° |
| O26 | C28 | H5 | 109.5° | 109.4° |
| O26 | C28 | H6 | 109.5° | 109.5° |
| O26 | C28 | H7 | 109.5° | 109.5° |
| C15 | C19 | BR24 | 119.2° | 120.7° |
| C19 | C15 | H4 | 121.6° | 120.4° |
| C2 | S1 | O18 | 107.1° | 106.4° |
| S1 | C2 | C8 | 125.9° | 125.2° |
| C2 | C8 | C13 | 112.5° | 114.9° |
| C2 | C8 | H2 | 123.8° | 122.5° |
| C8 | C13 | C25 | 125.0° | 122.6° |
| C13 | C8 | H2 | 123.7° | 122.5° |
| C13 | C25 | H11 | 109.5° | 109.4° |
| C13 | C25 | H12 | 109.5° | 109.5° |
| C13 | C25 | H13 | 109.5° | 109.5° |
| H5 | C28 | H6 | 109.5° | 109.5° |
| H5 | C28 | H7 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.4° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.4° |
| H11 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.4° | 109.5° |
| H14 | C27 | H15 | 109.4° | 109.5° |
| H17 | N22 | H18 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C14 | N22 | N12 | 179.2° | 180.0° |
| O21 | C14 | N12 | C7 | 179.2° | 5.0° |
| O21 | C14 | N12 | H3 | 0.8° | 174.8° |
| O21 | C14 | N22 | H17 | 0.0° | 180.0° |
| O21 | C14 | N22 | H18 | 180.0° | 0.0° |
| N22 | C14 | N12 | C7 | 1.6° | 174.9° |
| N22 | C14 | N12 | H3 | 178.4° | 5.2° |
| C14 | N22 | H17 | H18 | 180.0° | 180.0° |
| C14 | N12 | C7 | H3 | 180.0° | 179.9° |
| C14 | N12 | C7 | N9 | 31.6° | 5.9° |
| C14 | N12 | C7 | C16 | 150.5° | 174.5° |
| N12 | C14 | N22 | H17 | 179.2° | 0.0° |
| N12 | C14 | N22 | H18 | 0.8° | 180.0° |
| N12 | C7 | N9 | C16 | 177.8° | 179.5° |
| N12 | C7 | N9 | C6 | 178.6° | 179.9° |
| N12 | C7 | C16 | C19 | 178.6° | 179.7° |
| N12 | C7 | C16 | H8 | 1.5° | 0.4° |
| N9 | C7 | C16 | C19 | 0.9° | 0.8° |
| C7 | N9 | C6 | N11 | 179.1° | 179.7° |
| C7 | N9 | C6 | C15 | 0.0° | 0.0° |
| N9 | C7 | N12 | H3 | 148.4° | 173.9° |
| N9 | C7 | C16 | H8 | 179.1° | 180.0° |
| C16 | C7 | N9 | C6 | 0.8° | 0.5° |
| C7 | C16 | C19 | H8 | 180.0° | 179.3° |
| C7 | C16 | C19 | C15 | 0.3° | 0.5° |
| C7 | C16 | C19 | BR24 | 179.6° | 179.4° |
| C16 | C7 | N12 | H3 | 29.4° | 5.6° |
| N9 | C6 | N11 | C15 | 179.1° | 179.7° |
| N9 | C6 | N11 | C5 | 160.6° | 5.8° |
| N9 | C6 | C15 | C19 | 0.6° | 0.3° |
| N9 | C6 | C15 | H4 | 179.4° | 179.7° |
| N9 | C6 | N11 | H16 | 19.4° | 174.2° |
| C16 | C19 | C15 | C6 | 0.4° | 0.0° |
| C16 | C19 | C15 | BR24 | 179.9° | 179.9° |
| C16 | C19 | C15 | H4 | 179.5° | 180.0° |
| C6 | N11 | C5 | H16 | 180.0° | 180.0° |
| C6 | N11 | C5 | N3 | 179.8° | 174.9° |
| C6 | N11 | C5 | O20 | 0.4° | 5.1° |
| N11 | C6 | C15 | C19 | 179.6° | 180.0° |
| N11 | C6 | C15 | H4 | 0.3° | 0.0° |
| C5 | N11 | C6 | C15 | 20.3° | 174.5° |
| N11 | C5 | N3 | O20 | 179.8° | 180.0° |
| N11 | C5 | N3 | S1 | 179.3° | 180.0° |
| N11 | C5 | N3 | H1 | 0.7° | 0.4° |
| C6 | C15 | C19 | H4 | 180.0° | 180.0° |
| C6 | C15 | C19 | BR24 | 179.7° | 180.0° |
| C15 | C6 | N11 | H16 | 159.7° | 5.5° |
| C23 | C27 | O26 | H14 | 119.8° | 120.0° |
| C23 | C27 | O26 | H15 | 119.8° | 120.0° |
| C27 | C23 | C10 | S4 | 51.2° | 89.8° |
| C27 | C23 | C10 | H9 | 120.5° | 120.0° |
| C27 | C23 | C10 | H10 | 120.5° | 120.0° |
| C27 | C23 | C10 | C13 | 127.3° | 90.0° |
| C23 | C27 | O26 | C28 | 139.9° | 180.0° |
| C27 | C23 | H9 | H10 | 118.5° | 120.0° |
| C23 | C27 | H14 | H15 | 120.7° | 120.0° |
| O26 | C27 | C23 | C10 | 106.4° | 180.0° |
| C27 | O26 | C28 | H5 | 180.0° | 60.0° |
| C27 | O26 | C28 | H6 | 60.0° | 60.0° |
| C27 | O26 | C28 | H7 | 60.0° | 180.0° |
| O26 | C27 | C23 | H9 | 14.1° | 60.0° |
| O26 | C27 | C23 | H10 | 133.1° | 60.0° |
| O26 | C27 | H14 | H15 | 120.7° | 119.9° |
| S4 | C10 | C23 | C13 | 178.5° | 179.8° |
| C10 | S4 | C2 | S1 | 179.6° | 179.9° |
| C10 | S4 | C2 | C8 | 1.7° | 0.1° |
| S4 | C10 | C13 | C8 | 1.2° | 0.1° |
| S4 | C10 | C13 | C25 | 179.7° | 179.9° |
| S4 | C10 | C23 | H9 | 171.7° | 30.2° |
| S4 | C10 | C23 | H10 | 69.3° | 150.2° |
| C2 | S4 | C10 | C23 | 179.6° | 179.9° |
| S4 | C2 | S1 | N3 | 85.0° | 90.0° |
| S4 | C2 | S1 | O17 | 28.1° | 156.5° |
| C2 | S4 | C10 | C13 | 1.6° | 0.0° |
| S4 | C2 | S1 | C8 | 177.6° | 180.0° |
| S4 | C2 | S1 | O18 | 156.0° | 23.5° |
| S4 | C2 | C8 | C13 | 1.3° | 0.2° |
| S4 | C2 | C8 | H2 | 178.7° | 180.0° |
| C23 | C10 | C13 | C8 | 179.9° | 180.0° |
| C23 | C10 | C13 | C25 | 1.1° | 0.0° |
| C10 | C23 | H9 | H10 | 118.4° | 120.0° |
| C10 | C23 | C27 | H14 | 13.3° | 60.0° |
| C10 | C23 | C27 | H15 | 133.8° | 60.0° |
| C5 | N3 | S1 | H1 | 180.0° | 179.7° |
| C5 | N3 | S1 | O17 | 174.0° | 178.5° |
| C5 | N3 | S1 | C2 | 70.7° | 65.0° |
| C5 | N3 | S1 | O18 | 48.1° | 48.5° |
| N3 | C5 | N11 | H16 | 0.2° | 5.1° |
| N3 | S1 | O17 | C2 | 120.9° | 114.1° |
| N3 | S1 | O17 | O18 | 118.3° | 123.0° |
| S1 | N3 | C5 | O20 | 0.9° | 0.0° |
| N3 | S1 | C2 | O18 | 119.0° | 113.5° |
| N3 | S1 | C2 | C8 | 97.3° | 90.0° |
| O17 | S1 | C2 | O18 | 127.8° | 132.9° |
| O17 | S1 | C2 | C8 | 149.5° | 23.5° |
| O17 | S1 | N3 | H1 | 6.1° | 1.1° |
| O20 | C5 | N3 | H1 | 179.1° | 179.7° |
| O20 | C5 | N11 | H16 | 179.6° | 174.9° |
| C10 | C13 | C8 | C2 | 0.0° | 0.2° |
| C10 | C13 | C8 | C25 | 179.0° | 180.0° |
| C10 | C13 | C8 | H2 | 180.0° | 180.0° |
| C13 | C10 | C23 | H9 | 6.8° | 150.0° |
| C13 | C10 | C23 | H10 | 112.2° | 30.0° |
| C10 | C13 | C25 | H11 | 89.5° | 90.1° |
| C10 | C13 | C25 | H12 | 150.5° | 150.0° |
| C10 | C13 | C25 | H13 | 30.5° | 30.0° |
| O26 | C28 | H5 | H6 | 120.0° | 120.0° |
| O26 | C28 | H5 | H7 | 120.0° | 120.0° |
| O26 | C28 | H6 | H7 | 120.0° | 120.1° |
| C28 | O26 | C27 | H14 | 20.1° | 60.0° |
| C28 | O26 | C27 | H15 | 100.3° | 60.0° |
| C15 | C19 | C16 | H8 | 179.8° | 179.7° |
| BR24 | C19 | C15 | H4 | 0.3° | 0.1° |
| BR24 | C19 | C16 | H8 | 0.4° | 0.2° |
| S1 | C2 | C8 | C13 | 179.1° | 179.8° |
| C2 | S1 | N3 | H1 | 109.3° | 114.7° |
| S1 | C2 | C8 | H2 | 0.9° | 0.0° |
| O18 | S1 | C2 | C8 | 21.6° | 156.5° |
| O18 | S1 | N3 | H1 | 131.9° | 131.8° |
| C2 | C8 | C13 | H2 | 180.0° | 179.7° |
| C2 | C8 | C13 | C25 | 179.0° | 179.8° |
| C8 | C13 | C25 | H11 | 89.5° | 89.9° |
| C8 | C13 | C25 | H12 | 30.6° | 30.0° |
| C8 | C13 | C25 | H13 | 150.5° | 150.0° |
| C25 | C13 | C8 | H2 | 1.0° | 0.0° |
| C13 | C25 | H11 | H12 | 120.0° | 119.9° |
| C13 | C25 | H11 | H13 | 120.0° | 120.1° |
| C13 | C25 | H12 | H13 | 120.0° | 120.0° |
| H5 | C28 | H6 | H7 | 120.0° | 120.0° |
| H9 | C23 | C27 | H14 | 133.9° | 180.0° |
| H9 | C23 | C27 | H15 | 105.7° | 60.0° |
| H10 | C23 | C27 | H14 | 107.1° | 60.0° |
| H10 | C23 | C27 | H15 | 13.3° | 180.0° |
| H11 | C25 | H12 | H13 | 120.0° | 120.0° |
