64L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| C14 | C12 | sing | 1.51Å | 1.50Å | |
| O5 | C11 | sing | 1.36Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| BR2 | C17 | sing | 1.89Å | 1.93Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O4 | sing | 1.36Å | 1.40Å | |
| O4 | C7 | sing | 1.36Å | 1.38Å | |
| C17 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.92Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N | C3 | sing | 1.35Å | 1.42Å | |
| C3 | O3 | doub | 1.21Å | 1.24Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C15 | 115.8° | 109.5° |
| C16 | C14 | C12 | 116.2° | 109.5° |
| C16 | C14 | H5 | 100.9° | 109.5° |
| C14 | C16 | H7 | 109.5° | 109.5° |
| C14 | C16 | H8 | 109.5° | 109.4° |
| C14 | C16 | H9 | 109.5° | 109.5° |
| C15 | C14 | C12 | 117.3° | 109.5° |
| C15 | C14 | H5 | 101.1° | 109.4° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.4° |
| C14 | C12 | C11 | 120.2° | 120.0° |
| C14 | C12 | C13 | 121.3° | 120.0° |
| C12 | C14 | H5 | 101.0° | 109.5° |
| O5 | C11 | C12 | 118.7° | 120.0° |
| O5 | C11 | C10 | 121.1° | 120.0° |
| C11 | O5 | H13 | 109.5° | 113.9° |
| C11 | C12 | C13 | 118.5° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C13 | C8 | 122.2° | 120.0° |
| C12 | C13 | H4 | 118.9° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.0° |
| C11 | C10 | H3 | 119.4° | 120.0° |
| C13 | C8 | C9 | 119.2° | 120.0° |
| C13 | C8 | O4 | 116.6° | 120.0° |
| C8 | C13 | H4 | 118.9° | 120.0° |
| BR2 | C17 | C7 | 119.8° | 120.0° |
| BR2 | C17 | C18 | 118.6° | 120.0° |
| C10 | C9 | C8 | 118.8° | 120.0° |
| C10 | C9 | H2 | 120.6° | 120.0° |
| C9 | C10 | H3 | 119.4° | 120.0° |
| C9 | C8 | O4 | 124.2° | 120.0° |
| C8 | C9 | H2 | 120.6° | 120.0° |
| C8 | O4 | C7 | 120.3° | 118.0° |
| O4 | C7 | C17 | 120.8° | 120.0° |
| O4 | C7 | C6 | 121.0° | 120.0° |
| C7 | C17 | C18 | 121.6° | 120.0° |
| C17 | C7 | C6 | 118.1° | 120.0° |
| C17 | C18 | C4 | 120.1° | 120.0° |
| C17 | C18 | H6 | 119.9° | 120.0° |
| C7 | C6 | BR1 | 118.5° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C18 | C4 | C5 | 118.8° | 120.0° |
| C18 | C4 | N | 121.5° | 120.0° |
| C4 | C18 | H6 | 120.0° | 120.0° |
| BR1 | C6 | C5 | 120.5° | 120.0° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H1 | 119.7° | 120.0° |
| C5 | C4 | N | 119.7° | 120.0° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C4 | N | C3 | 122.8° | 120.0° |
| C4 | N | H14 | 118.6° | 120.0° |
| C3 | C2 | C1 | 117.5° | 109.5° |
| C2 | C3 | N | 119.5° | 120.0° |
| C2 | C3 | O3 | 119.0° | 120.0° |
| C3 | C2 | H15 | 107.4° | 109.5° |
| C3 | C2 | H16 | 107.4° | 109.4° |
| C2 | C1 | O1 | 119.8° | 120.0° |
| C2 | C1 | O2 | 119.5° | 120.0° |
| C1 | C2 | H15 | 107.4° | 109.5° |
| C1 | C2 | H16 | 107.4° | 109.4° |
| N | C3 | O3 | 121.4° | 120.0° |
| C3 | N | H14 | 118.6° | 120.0° |
| O1 | C1 | O2 | 120.6° | 120.0° |
| C1 | O2 | H17 | 109.5° | 117.0° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H7 | C16 | H9 | 109.4° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C15 | C12 | 143.3° | 120.0° |
| C16 | C14 | C15 | H5 | 108.0° | 120.0° |
| C16 | C14 | C12 | H5 | 108.1° | 120.0° |
| C16 | C14 | C12 | C11 | 100.9° | 120.0° |
| C16 | C14 | C12 | C13 | 78.7° | 59.7° |
| C14 | C16 | H7 | H8 | 120.0° | 119.9° |
| C14 | C16 | H7 | H9 | 120.0° | 120.0° |
| C14 | C16 | H8 | H9 | 120.0° | 120.0° |
| C16 | C14 | C15 | H10 | 180.0° | 180.0° |
| C16 | C14 | C15 | H11 | 60.0° | 60.0° |
| C16 | C14 | C15 | H12 | 60.0° | 60.0° |
| C15 | C14 | C12 | H5 | 108.8° | 120.0° |
| C15 | C14 | C12 | C11 | 116.0° | 120.0° |
| C15 | C14 | C12 | C13 | 64.4° | 60.3° |
| C15 | C14 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C16 | H8 | 60.0° | 60.0° |
| C15 | C14 | C16 | H9 | 60.0° | 60.0° |
| C14 | C15 | H10 | H11 | 120.0° | 120.0° |
| C14 | C15 | H10 | H12 | 120.0° | 120.0° |
| C14 | C15 | H11 | H12 | 120.0° | 119.9° |
| C14 | C12 | C11 | O5 | 0.7° | 0.1° |
| C14 | C12 | C11 | C13 | 179.6° | 179.7° |
| C14 | C12 | C11 | C10 | 179.9° | 180.0° |
| C14 | C12 | C13 | C8 | 179.6° | 179.7° |
| C14 | C12 | C13 | H4 | 0.4° | 0.2° |
| C12 | C14 | C16 | H7 | 36.3° | 60.0° |
| C12 | C14 | C16 | H8 | 156.3° | 60.0° |
| C12 | C14 | C16 | H9 | 83.6° | 180.0° |
| C12 | C14 | C15 | H10 | 36.8° | 60.0° |
| C12 | C14 | C15 | H11 | 83.3° | 180.0° |
| C12 | C14 | C15 | H12 | 156.8° | 60.1° |
| O5 | C11 | C12 | C10 | 179.4° | 179.9° |
| O5 | C11 | C12 | C13 | 179.7° | 179.8° |
| O5 | C11 | C10 | C9 | 179.8° | 180.0° |
| O5 | C11 | C10 | H3 | 0.1° | 0.1° |
| C11 | C12 | C13 | C8 | 0.0° | 0.6° |
| C12 | C11 | C10 | C9 | 0.4° | 0.1° |
| C12 | C11 | C10 | H3 | 179.5° | 179.9° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C11 | C12 | C14 | H5 | 7.2° | 0.0° |
| C12 | C11 | O5 | H13 | 180.0° | 90.1° |
| C13 | C12 | C11 | C10 | 0.3° | 0.3° |
| C12 | C13 | C8 | H4 | 180.0° | 179.5° |
| C12 | C13 | C8 | C9 | 0.2° | 0.5° |
| C12 | C13 | C8 | O4 | 180.0° | 179.7° |
| C13 | C12 | C14 | H5 | 173.2° | 179.7° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H2 | 179.8° | 179.9° |
| C10 | C11 | O5 | H13 | 0.6° | 90.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.2° |
| C13 | C8 | C9 | O4 | 179.8° | 179.8° |
| C13 | C8 | O4 | C7 | 167.2° | 179.8° |
| C13 | C8 | C9 | H2 | 179.9° | 179.8° |
| BR2 | C17 | C7 | O4 | 3.0° | 0.1° |
| BR2 | C17 | C7 | C18 | 178.6° | 179.8° |
| BR2 | C17 | C7 | C6 | 179.4° | 180.0° |
| BR2 | C17 | C18 | C4 | 180.0° | 179.7° |
| BR2 | C17 | C18 | H6 | 0.0° | 0.2° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | O4 | 179.9° | 180.0° |
| C9 | C8 | O4 | C7 | 12.6° | 0.0° |
| C8 | C9 | C10 | H3 | 179.7° | 180.0° |
| C9 | C8 | C13 | H4 | 179.8° | 180.0° |
| C8 | O4 | C7 | C17 | 101.2° | 90.0° |
| C8 | O4 | C7 | C6 | 82.5° | 89.9° |
| O4 | C8 | C9 | H2 | 0.1° | 0.1° |
| O4 | C8 | C13 | H4 | 0.0° | 0.2° |
| O4 | C7 | C17 | C6 | 176.4° | 179.9° |
| O4 | C7 | C17 | C18 | 178.4° | 179.7° |
| O4 | C7 | C6 | BR1 | 3.0° | 0.1° |
| O4 | C7 | C6 | C5 | 178.0° | 180.0° |
| C7 | C17 | C18 | C4 | 1.4° | 0.5° |
| C17 | C7 | C6 | BR1 | 179.4° | 180.0° |
| C17 | C7 | C6 | C5 | 1.6° | 0.1° |
| C7 | C17 | C18 | H6 | 178.6° | 180.0° |
| C18 | C17 | C7 | C6 | 2.0° | 0.2° |
| C17 | C18 | C4 | H6 | 180.0° | 179.5° |
| C17 | C18 | C4 | C5 | 0.3° | 0.5° |
| C17 | C18 | C4 | N | 180.0° | 179.7° |
| C7 | C6 | BR1 | C5 | 179.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.6° | 0.1° |
| C7 | C6 | C5 | H1 | 179.4° | 179.9° |
| C18 | C4 | C5 | C6 | 0.1° | 0.2° |
| C18 | C4 | C5 | N | 179.8° | 179.8° |
| C18 | C4 | N | C3 | 73.0° | 145.2° |
| C18 | C4 | C5 | H1 | 179.9° | 179.8° |
| C18 | C4 | N | H14 | 107.0° | 34.9° |
| BR1 | C6 | C5 | C4 | 179.5° | 180.0° |
| BR1 | C6 | C5 | H1 | 0.5° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N | 179.7° | 180.0° |
| C5 | C4 | N | C3 | 107.3° | 35.1° |
| C5 | C4 | C18 | H6 | 179.7° | 180.0° |
| C5 | C4 | N | H14 | 72.8° | 144.9° |
| C4 | N | C3 | C2 | 0.2° | 175.4° |
| C4 | N | C3 | H14 | 180.0° | 180.0° |
| C4 | N | C3 | O3 | 179.9° | 4.7° |
| N | C4 | C5 | H1 | 0.3° | 0.0° |
| N | C4 | C18 | H6 | 0.1° | 0.2° |
| C3 | C2 | C1 | H15 | 121.1° | 120.1° |
| C3 | C2 | C1 | H16 | 121.1° | 119.9° |
| C2 | C3 | N | O3 | 179.9° | 179.9° |
| C3 | C2 | C1 | O1 | 90.7° | 0.1° |
| C3 | C2 | C1 | O2 | 89.0° | 179.8° |
| C2 | C3 | N | H14 | 179.8° | 4.6° |
| C3 | C2 | H15 | H16 | 116.3° | 120.0° |
| C1 | C2 | C3 | N | 142.4° | 180.0° |
| C1 | C2 | C3 | O3 | 37.5° | 0.1° |
| C2 | C1 | O1 | O2 | 179.6° | 179.7° |
| C1 | C2 | H15 | H16 | 116.4° | 120.0° |
| C2 | C1 | O2 | H17 | 179.6° | 179.7° |
| N | C3 | C2 | H15 | 96.5° | 59.9° |
| N | C3 | C2 | H16 | 21.3° | 60.1° |
| O3 | C3 | N | H14 | 0.1° | 175.3° |
| O3 | C3 | C2 | H15 | 83.7° | 120.0° |
| O3 | C3 | C2 | H16 | 158.6° | 120.0° |
| O1 | C1 | C2 | H15 | 30.5° | 120.0° |
| O1 | C1 | C2 | H16 | 148.2° | 120.0° |
| O1 | C1 | O2 | H17 | 0.0° | 0.0° |
| O2 | C1 | C2 | H15 | 149.9° | 59.7° |
| O2 | C1 | C2 | H16 | 32.2° | 60.3° |
| H2 | C9 | C10 | H3 | 0.2° | 0.1° |
| H5 | C14 | C16 | H7 | 71.9° | 60.0° |
| H5 | C14 | C16 | H8 | 48.1° | 180.0° |
| H5 | C14 | C16 | H9 | 168.2° | 60.0° |
| H5 | C14 | C15 | H10 | 72.0° | 60.0° |
| H5 | C14 | C15 | H11 | 168.0° | 60.0° |
| H5 | C14 | C15 | H12 | 48.0° | 180.0° |
| H7 | C16 | H8 | H9 | 119.9° | 120.1° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
