1P9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| O8 | C6 | doub | 1.21Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | O7 | sing | 1.34Å | 1.21Å | |
| C30 | N9 | sing | 1.39Å | 1.40Å | |
| C30 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.46Å | 1.47Å | |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.35Å | |
| C25 | N12 | sing | 1.39Å | 1.38Å | |
| C10 | N12 | sing | 1.35Å | 1.35Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| BR1 | C16 | sing | 1.89Å | 1.89Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C19 | N20 | sing | 1.40Å | 1.39Å | |
| C23 | C21 | sing | 1.51Å | 1.51Å | |
| N20 | C21 | sing | 1.34Å | 1.34Å | |
| C21 | O22 | doub | 1.21Å | 1.21Å | |
| N20 | H1 | sing | 0.97Å | 1.00Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C29 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C27 | 120.6° | 120.3° |
| C28 | C29 | C30 | 119.9° | 119.9° |
| C28 | C29 | H8 | 120.0° | 120.1° |
| C29 | C28 | H9 | 119.7° | 119.8° |
| C28 | C27 | C26 | 120.4° | 120.3° |
| C27 | C28 | H9 | 119.7° | 119.9° |
| C28 | C27 | H10 | 119.8° | 119.9° |
| C29 | C30 | N9 | 134.1° | 133.3° |
| C29 | C30 | C25 | 119.0° | 119.8° |
| C30 | C29 | H8 | 120.0° | 120.1° |
| O8 | C6 | C5 | 119.8° | 120.0° |
| O8 | C6 | O7 | 119.4° | 120.0° |
| C6 | C5 | C4 | 113.2° | 109.5° |
| C5 | C6 | O7 | 120.8° | 120.0° |
| C6 | C5 | H13 | 108.5° | 109.5° |
| C6 | C5 | H14 | 108.5° | 109.5° |
| C5 | C4 | C3 | 108.5° | 109.5° |
| C5 | C4 | N9 | 111.4° | 109.5° |
| C5 | C4 | H12 | 108.6° | 109.4° |
| C4 | C5 | H13 | 108.5° | 109.4° |
| C4 | C5 | H14 | 108.6° | 109.5° |
| C4 | C3 | C2 | 110.1° | 109.4° |
| C3 | C4 | N9 | 110.1° | 109.5° |
| C3 | C4 | H12 | 108.8° | 109.5° |
| C4 | C3 | H16 | 109.3° | 109.5° |
| C4 | C3 | H17 | 109.3° | 109.5° |
| C3 | C2 | C1 | 108.4° | 109.4° |
| C2 | C3 | H16 | 109.3° | 109.4° |
| C2 | C3 | H17 | 109.3° | 109.5° |
| C3 | C2 | H18 | 109.7° | 109.4° |
| C3 | C2 | H19 | 109.8° | 109.5° |
| C27 | C26 | C25 | 119.0° | 119.9° |
| C26 | C27 | H10 | 119.8° | 119.9° |
| C27 | C26 | H11 | 120.5° | 120.1° |
| C1 | C2 | H18 | 109.8° | 109.5° |
| C1 | C2 | H19 | 109.7° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.4° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C6 | O7 | H15 | 109.5° | 117.0° |
| N9 | C30 | C25 | 106.9° | 106.9° |
| C30 | N9 | C4 | 127.6° | 125.9° |
| C30 | N9 | C10 | 107.7° | 108.3° |
| C30 | C25 | C26 | 121.0° | 119.9° |
| C30 | C25 | N12 | 107.1° | 106.8° |
| C4 | N9 | C10 | 124.7° | 125.8° |
| N9 | C4 | H12 | 109.5° | 109.5° |
| C26 | C25 | N12 | 131.9° | 133.3° |
| C25 | C26 | H11 | 120.5° | 120.1° |
| N9 | C10 | N12 | 110.0° | 109.7° |
| N9 | C10 | O11 | 125.6° | 125.1° |
| C25 | N12 | C10 | 108.3° | 108.3° |
| C25 | N12 | C13 | 125.2° | 125.8° |
| N12 | C10 | O11 | 124.3° | 125.2° |
| C10 | N12 | C13 | 126.4° | 125.8° |
| N12 | C13 | C14 | 111.9° | 109.5° |
| N12 | C13 | H6 | 108.8° | 109.5° |
| N12 | C13 | H7 | 108.8° | 109.4° |
| BR1 | C16 | C15 | 120.7° | 119.8° |
| BR1 | C16 | C18 | 117.8° | 119.8° |
| C16 | C15 | C14 | 119.4° | 119.9° |
| C15 | C16 | C18 | 121.5° | 120.3° |
| C16 | C15 | H5 | 120.3° | 120.1° |
| C15 | C14 | C13 | 120.9° | 120.1° |
| C15 | C14 | C24 | 119.4° | 119.9° |
| C14 | C15 | H5 | 120.3° | 120.1° |
| C16 | C18 | C19 | 118.9° | 120.1° |
| C16 | C18 | H4 | 120.5° | 119.9° |
| C13 | C14 | C24 | 119.7° | 120.1° |
| C14 | C13 | H6 | 108.9° | 109.5° |
| C14 | C13 | H7 | 108.9° | 109.5° |
| C14 | C24 | C19 | 121.0° | 120.8° |
| C14 | C24 | C23 | 133.1° | 132.8° |
| C18 | C19 | C24 | 119.7° | 119.0° |
| C18 | C19 | N20 | 129.8° | 130.8° |
| C19 | C18 | H4 | 120.5° | 120.0° |
| C19 | C24 | C23 | 105.9° | 106.4° |
| C24 | C19 | N20 | 110.5° | 110.2° |
| C24 | C23 | C21 | 104.6° | 104.1° |
| C24 | C23 | H2 | 110.7° | 110.5° |
| C24 | C23 | H3 | 110.7° | 110.6° |
| C19 | N20 | C21 | 112.3° | 112.3° |
| C19 | N20 | H1 | 123.8° | 123.9° |
| C23 | C21 | N20 | 106.7° | 107.1° |
| C23 | C21 | O22 | 126.3° | 126.4° |
| C21 | C23 | H2 | 110.7° | 110.5° |
| C21 | C23 | H3 | 110.7° | 110.5° |
| N20 | C21 | O22 | 127.0° | 126.5° |
| C21 | N20 | H1 | 123.8° | 123.9° |
| H2 | C23 | H3 | 109.4° | 110.4° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H22 | 109.5° | 109.4° |
| H21 | C1 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C27 | H9 | 180.0° | 179.9° |
| C28 | C29 | C30 | H8 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.5° | 0.2° |
| C28 | C29 | C30 | N9 | 179.5° | 180.0° |
| C28 | C29 | C30 | C25 | 0.7° | 0.1° |
| C29 | C28 | C27 | H10 | 179.5° | 179.9° |
| C27 | C28 | C29 | C30 | 0.8° | 0.1° |
| C28 | C27 | C26 | H10 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.1° | 0.4° |
| C27 | C28 | C29 | H8 | 179.2° | 180.0° |
| C28 | C27 | C26 | H11 | 179.9° | 179.9° |
| C29 | C30 | N9 | C25 | 179.8° | 179.9° |
| C29 | C30 | N9 | C4 | 0.4° | 0.1° |
| C29 | C30 | C25 | C26 | 0.2° | 0.2° |
| C29 | C30 | N9 | C10 | 179.9° | 179.9° |
| C29 | C30 | C25 | N12 | 179.5° | 179.8° |
| C30 | C29 | C28 | H9 | 179.2° | 180.0° |
| O8 | C6 | C5 | O7 | 179.5° | 180.0° |
| O8 | C6 | C5 | C4 | 135.4° | 0.0° |
| O8 | C6 | C5 | H13 | 14.8° | 120.0° |
| O8 | C6 | C5 | H14 | 104.1° | 120.0° |
| O8 | C6 | O7 | H15 | 0.0° | 0.1° |
| C6 | C5 | C4 | H13 | 120.5° | 120.0° |
| C6 | C5 | C4 | H14 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 159.1° | 175.0° |
| C6 | C5 | C4 | N9 | 37.8° | 65.0° |
| C6 | C5 | C4 | H12 | 82.8° | 55.0° |
| C6 | C5 | H13 | H14 | 118.3° | 120.1° |
| C5 | C6 | O7 | H15 | 179.5° | 180.0° |
| C5 | C4 | C3 | N9 | 122.1° | 120.0° |
| C5 | C4 | C3 | H12 | 118.0° | 120.0° |
| C5 | C4 | C3 | C2 | 166.2° | 175.0° |
| C4 | C5 | C6 | O7 | 45.2° | 180.0° |
| C5 | C4 | N9 | C30 | 59.4° | 119.9° |
| C5 | C4 | N9 | H12 | 120.1° | 120.0° |
| C5 | C4 | N9 | C10 | 120.2° | 60.0° |
| C4 | C5 | H13 | H14 | 118.3° | 120.0° |
| C5 | C4 | C3 | H16 | 73.7° | 65.1° |
| C5 | C4 | C3 | H17 | 46.1° | 55.0° |
| C4 | C3 | C2 | H16 | 120.1° | 120.0° |
| C4 | C3 | C2 | H17 | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 163.5° | 180.0° |
| C3 | C4 | N9 | C30 | 61.0° | 120.0° |
| C3 | C4 | N9 | H12 | 119.5° | 120.0° |
| C3 | C4 | N9 | C10 | 119.5° | 60.0° |
| C3 | C4 | C5 | H13 | 38.6° | 55.0° |
| C3 | C4 | C5 | H14 | 80.3° | 65.0° |
| C4 | C3 | H16 | H17 | 119.7° | 120.1° |
| C4 | C3 | C2 | H18 | 43.7° | 60.1° |
| C4 | C3 | C2 | H19 | 76.7° | 60.0° |
| C3 | C2 | C1 | H18 | 119.8° | 119.9° |
| C3 | C2 | C1 | H19 | 119.8° | 120.0° |
| C2 | C3 | C4 | N9 | 71.7° | 65.0° |
| C2 | C3 | C4 | H12 | 48.2° | 55.0° |
| C2 | C3 | H16 | H17 | 119.7° | 120.0° |
| C3 | C2 | H18 | H19 | 120.5° | 120.0° |
| C3 | C2 | C1 | H20 | 180.0° | 60.0° |
| C3 | C2 | C1 | H21 | 60.0° | 60.0° |
| C3 | C2 | C1 | H22 | 60.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.1° | 0.4° |
| C27 | C26 | C25 | H11 | 180.0° | 179.7° |
| C27 | C26 | C25 | N12 | 179.7° | 179.7° |
| C26 | C27 | C28 | H9 | 179.5° | 179.8° |
| C1 | C2 | C3 | H16 | 76.4° | 60.0° |
| C1 | C2 | C3 | H17 | 43.4° | 60.0° |
| C1 | C2 | H18 | H19 | 120.5° | 120.1° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H22 | 120.0° | 120.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| O7 | C6 | C5 | H13 | 165.7° | 60.1° |
| O7 | C6 | C5 | H14 | 75.4° | 60.0° |
| C30 | N9 | C4 | C10 | 179.6° | 180.0° |
| N9 | C30 | C25 | C26 | 179.9° | 179.9° |
| N9 | C30 | C25 | N12 | 0.3° | 0.1° |
| C30 | N9 | C10 | N12 | 0.8° | 0.2° |
| C30 | N9 | C10 | O11 | 179.6° | 179.8° |
| N9 | C30 | C29 | H8 | 0.5° | 0.1° |
| C30 | N9 | C4 | H12 | 179.5° | 0.0° |
| C25 | C30 | N9 | C4 | 179.4° | 180.0° |
| C30 | C25 | C26 | N12 | 179.7° | 180.0° |
| C25 | C30 | N9 | C10 | 0.2° | 0.0° |
| C30 | C25 | N12 | C10 | 0.8° | 0.2° |
| C30 | C25 | N12 | C13 | 179.0° | 180.0° |
| C25 | C30 | C29 | H8 | 179.3° | 180.0° |
| C30 | C25 | C26 | H11 | 179.9° | 179.9° |
| C4 | N9 | C10 | N12 | 178.9° | 179.8° |
| C4 | N9 | C10 | O11 | 0.7° | 0.1° |
| N9 | C4 | C5 | H13 | 82.7° | 175.0° |
| N9 | C4 | C5 | H14 | 158.4° | 55.1° |
| N9 | C4 | C3 | H16 | 48.4° | 55.0° |
| N9 | C4 | C3 | H17 | 168.2° | 175.0° |
| C26 | C25 | N12 | C10 | 179.5° | 179.7° |
| C26 | C25 | N12 | C13 | 1.2° | 0.0° |
| C25 | C26 | C27 | H10 | 179.9° | 179.8° |
| N9 | C10 | N12 | C25 | 1.0° | 0.3° |
| N9 | C10 | N12 | O11 | 179.6° | 180.0° |
| N9 | C10 | N12 | C13 | 179.2° | 180.0° |
| C10 | N9 | C4 | H12 | 0.0° | 180.0° |
| C25 | N12 | C10 | C13 | 178.2° | 179.8° |
| C25 | N12 | C10 | O11 | 179.4° | 179.8° |
| C25 | N12 | C13 | C14 | 83.4° | 85.6° |
| C25 | N12 | C13 | H6 | 36.9° | 154.4° |
| C25 | N12 | C13 | H7 | 156.2° | 34.5° |
| N12 | C25 | C26 | H11 | 0.2° | 0.0° |
| C10 | N12 | C13 | C14 | 98.6° | 94.7° |
| C10 | N12 | C13 | H6 | 141.0° | 25.3° |
| C10 | N12 | C13 | H7 | 21.7° | 145.3° |
| O11 | C10 | N12 | C13 | 1.2° | 0.0° |
| N12 | C13 | C14 | C15 | 9.9° | 5.7° |
| N12 | C13 | C14 | H6 | 120.3° | 120.0° |
| N12 | C13 | C14 | H7 | 120.4° | 120.0° |
| N12 | C13 | C14 | C24 | 170.3° | 174.3° |
| N12 | C13 | H6 | H7 | 118.9° | 119.9° |
| BR1 | C16 | C15 | C18 | 179.7° | 179.9° |
| BR1 | C16 | C15 | C14 | 179.9° | 180.0° |
| BR1 | C16 | C18 | C19 | 179.3° | 180.0° |
| BR1 | C16 | C18 | H4 | 0.7° | 0.1° |
| BR1 | C16 | C15 | H5 | 0.0° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C24 | 0.2° | 0.0° |
| C15 | C16 | C18 | C19 | 0.4° | 0.1° |
| C15 | C16 | C18 | H4 | 179.6° | 180.0° |
| C14 | C15 | C16 | C18 | 0.2° | 0.1° |
| C15 | C14 | C13 | C24 | 179.8° | 180.0° |
| C15 | C14 | C24 | C19 | 0.4° | 0.1° |
| C15 | C14 | C24 | C23 | 179.8° | 179.9° |
| C15 | C14 | C13 | H6 | 130.2° | 114.3° |
| C15 | C14 | C13 | H7 | 110.4° | 125.7° |
| C16 | C18 | C19 | H4 | 180.0° | 179.9° |
| C16 | C18 | C19 | C24 | 1.0° | 0.0° |
| C16 | C18 | C19 | N20 | 179.8° | 179.9° |
| C18 | C16 | C15 | H5 | 179.8° | 179.9° |
| C13 | C14 | C24 | C19 | 179.5° | 180.0° |
| C13 | C14 | C24 | C23 | 0.4° | 0.1° |
| C13 | C14 | C15 | H5 | 0.0° | 0.0° |
| C14 | C13 | H6 | H7 | 118.9° | 120.1° |
| C14 | C24 | C19 | C18 | 0.9° | 0.1° |
| C14 | C24 | C19 | C23 | 179.9° | 179.9° |
| C14 | C24 | C19 | N20 | 179.7° | 180.0° |
| C14 | C24 | C23 | C21 | 179.9° | 179.9° |
| C14 | C24 | C23 | H2 | 60.6° | 61.4° |
| C14 | C24 | C23 | H3 | 60.9° | 61.2° |
| C24 | C14 | C15 | H5 | 179.8° | 180.0° |
| C24 | C14 | C13 | H6 | 50.0° | 65.7° |
| C24 | C14 | C13 | H7 | 69.4° | 54.3° |
| C18 | C19 | C24 | N20 | 179.3° | 179.9° |
| C18 | C19 | C24 | C23 | 179.1° | 180.0° |
| C18 | C19 | N20 | C21 | 178.6° | 179.8° |
| C18 | C19 | N20 | H1 | 1.4° | 0.2° |
| C19 | C24 | C23 | C21 | 0.3° | 0.2° |
| C24 | C19 | N20 | C21 | 0.6° | 0.1° |
| C24 | C19 | N20 | H1 | 179.3° | 179.8° |
| C19 | C24 | C23 | H2 | 119.5° | 118.4° |
| C19 | C24 | C23 | H3 | 119.0° | 118.9° |
| C24 | C19 | C18 | H4 | 179.0° | 179.9° |
| C23 | C24 | C19 | N20 | 0.2° | 0.1° |
| C24 | C23 | C21 | H2 | 119.3° | 118.7° |
| C24 | C23 | C21 | H3 | 119.2° | 118.8° |
| C24 | C23 | C21 | N20 | 0.6° | 0.3° |
| C24 | C23 | C21 | O22 | 179.6° | 179.9° |
| C24 | C23 | H2 | H3 | 122.3° | 122.7° |
| C19 | N20 | C21 | C23 | 0.8° | 0.3° |
| C19 | N20 | C21 | H1 | 180.0° | 179.9° |
| C19 | N20 | C21 | O22 | 179.4° | 180.0° |
| N20 | C19 | C18 | H4 | 0.2° | 0.0° |
| C23 | C21 | N20 | O22 | 179.8° | 179.8° |
| C23 | C21 | N20 | H1 | 179.2° | 179.7° |
| C21 | C23 | H2 | H3 | 122.3° | 122.6° |
| N20 | C21 | C23 | H2 | 119.9° | 118.4° |
| N20 | C21 | C23 | H3 | 118.6° | 119.1° |
| O22 | C21 | N20 | H1 | 0.6° | 0.1° |
| O22 | C21 | C23 | H2 | 60.3° | 61.4° |
| O22 | C21 | C23 | H3 | 61.2° | 61.2° |
| H8 | C29 | C28 | H9 | 0.8° | 0.1° |
| H9 | C28 | C27 | H10 | 0.5° | 0.0° |
| H10 | C27 | C26 | H11 | 0.0° | 0.1° |
| H12 | C4 | C5 | H13 | 156.7° | 65.0° |
| H12 | C4 | C5 | H14 | 37.8° | 175.0° |
| H12 | C4 | C3 | H16 | 168.3° | 175.0° |
| H12 | C4 | C3 | H17 | 71.9° | 64.9° |
| H16 | C3 | C2 | H18 | 163.7° | 180.0° |
| H16 | C3 | C2 | H19 | 43.4° | 60.0° |
| H17 | C3 | C2 | H18 | 76.4° | 60.0° |
| H17 | C3 | C2 | H19 | 163.2° | 180.0° |
| H18 | C2 | C1 | H20 | 60.2° | 180.0° |
| H18 | C2 | C1 | H21 | 179.8° | 59.9° |
| H18 | C2 | C1 | H22 | 59.8° | 60.1° |
| H19 | C2 | C1 | H20 | 60.2° | 60.0° |
| H19 | C2 | C1 | H21 | 59.8° | NaN° |
| H19 | C2 | C1 | H22 | 179.8° | 60.0° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
