PV1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.50Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.47Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | BR1 | sing | 1.89Å | 1.88Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | C12 | 120.1° | 120.1° |
| O2 | C11 | C10 | 118.7° | 120.1° |
| C11 | O2 | H5 | 109.5° | 114.0° |
| C2 | C1 | C6 | 121.7° | 120.0° |
| C1 | C2 | C3 | 117.0° | 120.1° |
| C1 | C2 | H4 | 121.5° | 119.9° |
| C2 | C1 | H6 | 119.2° | 120.0° |
| C1 | C6 | C5 | 122.4° | 119.9° |
| C1 | C6 | H1 | 118.8° | 120.0° |
| C6 | C1 | H6 | 119.2° | 120.0° |
| C2 | C3 | C7 | 128.9° | 131.2° |
| C2 | C3 | C4 | 121.3° | 119.9° |
| C3 | C2 | H4 | 121.5° | 120.0° |
| C6 | C5 | C4 | 117.1° | 120.1° |
| C5 | C6 | H1 | 118.8° | 120.1° |
| C6 | C5 | H2 | 121.4° | 119.9° |
| C12 | C11 | C10 | 121.2° | 119.8° |
| C11 | C12 | C13 | 118.6° | 120.1° |
| C11 | C12 | H11 | 120.7° | 119.9° |
| C11 | C10 | C9 | 120.3° | 120.1° |
| C11 | C10 | C15 | 119.9° | 119.7° |
| C7 | C3 | C4 | 109.8° | 108.9° |
| C3 | C7 | N1 | 102.3° | 107.7° |
| C3 | C7 | H7 | 111.2° | 109.8° |
| C3 | C7 | H8 | 111.3° | 109.8° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | C8 | 109.9° | 108.8° |
| C12 | C13 | O3 | 124.5° | 119.9° |
| C12 | C13 | C14 | 119.6° | 120.3° |
| C13 | C12 | H11 | 120.7° | 120.0° |
| C7 | N1 | C9 | 121.8° | 126.6° |
| C7 | N1 | C8 | 114.2° | 106.9° |
| N1 | C7 | H7 | 111.2° | 109.8° |
| N1 | C7 | H8 | 111.2° | 109.8° |
| O1 | C9 | N1 | 120.8° | 120.0° |
| O1 | C9 | C10 | 118.9° | 120.0° |
| C5 | C4 | C8 | 129.5° | 131.2° |
| C4 | C5 | H2 | 121.5° | 120.0° |
| C4 | C8 | N1 | 101.8° | 107.7° |
| C4 | C8 | H9 | 111.3° | 109.8° |
| C4 | C8 | H10 | 111.3° | 109.8° |
| N1 | C9 | C10 | 120.3° | 120.0° |
| C9 | N1 | C8 | 124.0° | 126.6° |
| C9 | C10 | C15 | 119.7° | 120.1° |
| N1 | C8 | H9 | 111.3° | 109.8° |
| N1 | C8 | H10 | 111.4° | 109.8° |
| C10 | C15 | C14 | 118.4° | 119.9° |
| C10 | C15 | H12 | 120.8° | 120.0° |
| O3 | C13 | C14 | 115.9° | 119.8° |
| C13 | O3 | H3 | 109.5° | 114.0° |
| C13 | C14 | C15 | 122.3° | 120.2° |
| C13 | C14 | BR1 | 115.8° | 119.9° |
| C15 | C14 | BR1 | 121.9° | 119.9° |
| C14 | C15 | H12 | 120.8° | 120.1° |
| H7 | C7 | H8 | 109.5° | 109.8° |
| H9 | C8 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | C12 | C10 | 179.2° | 180.0° |
| O2 | C11 | C12 | C13 | 179.7° | 180.0° |
| O2 | C11 | C10 | C9 | 1.1° | 0.1° |
| O2 | C11 | C10 | C15 | 179.1° | 179.8° |
| O2 | C11 | C12 | H11 | 0.4° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 179.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.6° |
| C1 | C2 | C3 | C7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C1 | C6 | H1 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C1 | C6 | C5 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C1 | C6 | C5 | H2 | 179.9° | 179.7° |
| C6 | C1 | C2 | H4 | 179.9° | 179.7° |
| C2 | C3 | C7 | C4 | 179.4° | 180.0° |
| C2 | C3 | C7 | N1 | 171.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C8 | 179.4° | 180.0° |
| C3 | C2 | C1 | H6 | 179.9° | 180.0° |
| C2 | C3 | C7 | H7 | 52.3° | 60.5° |
| C2 | C3 | C7 | H8 | 70.1° | 60.4° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C8 | 179.3° | 180.0° |
| C5 | C6 | C1 | H6 | 179.9° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C12 | C11 | C10 | C15 | 1.7° | 0.3° |
| C11 | C12 | C13 | O3 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | O2 | H5 | 180.0° | 90.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C11 | C10 | C9 | O1 | 71.2° | 46.1° |
| C11 | C10 | C9 | N1 | 107.6° | 133.9° |
| C11 | C10 | C9 | C15 | 178.0° | 179.7° |
| C11 | C10 | C15 | C14 | 1.4° | 0.5° |
| C10 | C11 | O2 | H5 | 0.7° | 90.1° |
| C10 | C11 | C12 | H11 | 178.9° | 180.0° |
| C11 | C10 | C15 | H12 | 178.5° | 179.7° |
| C3 | C7 | N1 | H7 | 118.8° | 119.5° |
| C3 | C7 | N1 | H8 | 118.9° | 119.6° |
| C7 | C3 | C4 | C5 | 179.6° | 180.0° |
| C7 | C3 | C4 | C8 | 0.1° | 0.0° |
| C3 | C7 | N1 | C9 | 164.5° | 180.0° |
| C3 | C7 | N1 | C8 | 14.5° | 0.0° |
| C7 | C3 | C2 | H4 | 0.6° | 0.0° |
| C3 | C7 | H7 | H8 | 123.4° | 120.9° |
| C4 | C3 | C7 | N1 | 8.3° | 0.0° |
| C3 | C4 | C5 | C8 | 179.5° | 180.0° |
| C3 | C4 | C8 | N1 | 8.2° | 0.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C7 | H7 | 127.2° | 119.6° |
| C4 | C3 | C7 | H8 | 110.5° | 119.5° |
| C3 | C4 | C8 | H9 | 110.5° | 119.6° |
| C3 | C4 | C8 | H10 | 127.0° | 119.6° |
| C12 | C13 | O3 | C14 | 179.3° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | BR1 | 179.4° | 180.0° |
| C12 | C13 | O3 | H3 | 180.0° | 90.0° |
| C7 | N1 | C9 | O1 | 0.2° | 175.2° |
| C7 | N1 | C8 | C4 | 14.4° | 0.0° |
| C7 | N1 | C9 | C8 | 178.9° | 180.0° |
| C7 | N1 | C9 | C10 | 178.5° | 4.9° |
| N1 | C7 | H7 | H8 | 123.3° | 120.9° |
| C7 | N1 | C8 | H9 | 104.3° | 119.5° |
| C7 | N1 | C8 | H10 | 133.2° | 119.6° |
| O1 | C9 | N1 | C10 | 178.7° | 179.9° |
| O1 | C9 | N1 | C8 | 179.1° | 4.8° |
| O1 | C9 | C10 | C15 | 106.8° | 133.7° |
| C5 | C4 | C8 | N1 | 171.3° | 180.0° |
| C4 | C5 | C6 | H1 | 179.9° | 180.0° |
| C5 | C4 | C8 | H9 | 70.0° | 60.4° |
| C5 | C4 | C8 | H10 | 52.5° | 60.4° |
| C4 | C8 | N1 | C9 | 164.6° | 180.0° |
| C4 | C8 | N1 | H9 | 118.7° | 119.5° |
| C4 | C8 | N1 | H10 | 118.8° | 119.5° |
| C8 | C4 | C5 | H2 | 0.7° | 0.0° |
| C4 | C8 | H9 | H10 | 123.5° | 120.8° |
| N1 | C9 | C10 | C15 | 74.4° | 46.4° |
| C9 | N1 | C7 | H7 | 45.7° | 60.4° |
| C9 | N1 | C7 | H8 | 76.6° | 60.4° |
| C9 | N1 | C8 | H9 | 76.7° | 60.5° |
| C9 | N1 | C8 | H10 | 45.8° | 60.4° |
| C10 | C9 | N1 | C8 | 0.4° | 175.1° |
| C9 | C10 | C15 | C14 | 179.4° | 179.8° |
| C9 | C10 | C15 | H12 | 0.5° | 0.0° |
| C8 | N1 | C7 | H7 | 133.3° | 119.6° |
| C8 | N1 | C7 | H8 | 104.4° | 119.6° |
| N1 | C8 | H9 | H10 | 123.6° | 120.9° |
| C10 | C15 | C14 | C13 | 0.7° | 0.5° |
| C10 | C15 | C14 | H12 | 180.0° | 179.8° |
| C10 | C15 | C14 | BR1 | 178.8° | 179.8° |
| O3 | C13 | C14 | C15 | 179.5° | 179.8° |
| O3 | C13 | C14 | BR1 | 0.0° | 0.1° |
| O3 | C13 | C12 | H11 | 0.3° | 0.1° |
| C13 | C14 | C15 | BR1 | 179.5° | 179.7° |
| C14 | C13 | O3 | H3 | 0.7° | 90.0° |
| C14 | C13 | C12 | H11 | 179.6° | 180.0° |
| C13 | C14 | C15 | H12 | 179.2° | 179.7° |
| BR1 | C14 | C15 | H12 | 1.2° | 0.0° |
| H1 | C6 | C5 | H2 | 0.1° | 0.0° |
| H1 | C6 | C1 | H6 | 0.1° | 0.3° |
| H4 | C2 | C1 | H6 | 0.1° | 0.3° |
