P91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.42Å | |
| C4 | C5 | sing | 1.48Å | 1.42Å | |
| C4 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | O1 | doub | 1.21Å | 1.29Å | |
| C5 | N1 | sing | 1.34Å | 1.37Å | |
| C6 | O2 | doub | 1.21Å | 1.29Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| O3 | C18 | sing | 1.43Å | 1.46Å | |
| O4 | C22 | doub | 1.22Å | 1.20Å | |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.79Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | N3 | sing | 1.35Å | 1.37Å | |
| C22 | C16 | sing | 1.47Å | 1.51Å | |
| N3 | C17 | sing | 1.47Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | doub | 1.36Å | 1.47Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | BR | sing | 1.89Å | 1.99Å | |
| C15 | C13 | sing | 1.42Å | 1.40Å | Aromatic |
| N2 | C21 | sing | 1.46Å | 1.49Å | |
| N2 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C14 | 121.2° | 120.4° |
| C1 | C2 | C3 | 120.8° | 120.2° |
| C1 | C2 | C7 | 119.5° | 119.9° |
| C2 | C1 | H1 | 119.4° | 119.8° |
| C1 | C14 | N2 | 132.8° | 132.7° |
| C1 | C14 | C13 | 117.2° | 120.0° |
| C14 | C1 | H1 | 119.4° | 119.7° |
| C3 | C2 | C7 | 119.7° | 119.9° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | C6 | 136.5° | 134.0° |
| C2 | C7 | C8 | 122.5° | 120.1° |
| C2 | C7 | C12 | 117.3° | 120.1° |
| C4 | C3 | C6 | 104.4° | 106.0° |
| C3 | C4 | C5 | 105.4° | 106.0° |
| C3 | C4 | C13 | 120.1° | 119.7° |
| C3 | C6 | O2 | 123.2° | 125.7° |
| C3 | C6 | N1 | 114.9° | 108.6° |
| C5 | C4 | C13 | 134.5° | 134.3° |
| C4 | C5 | O1 | 128.2° | 125.8° |
| C4 | C5 | N1 | 113.3° | 108.5° |
| C4 | C13 | C15 | 132.4° | 133.4° |
| C4 | C13 | C14 | 121.6° | 119.7° |
| O1 | C5 | N1 | 118.5° | 125.7° |
| C5 | N1 | C6 | 102.0° | 110.9° |
| C5 | N1 | HN1 | 129.0° | 124.6° |
| O2 | C6 | N1 | 121.9° | 125.7° |
| C6 | N1 | HN1 | 129.0° | 124.5° |
| C8 | C7 | C12 | 120.2° | 119.7° |
| C7 | C8 | C9 | 119.1° | 119.9° |
| C7 | C8 | CL | 122.6° | 120.1° |
| C7 | C12 | C11 | 121.0° | 119.9° |
| C7 | C12 | H12 | 119.5° | 120.1° |
| O3 | C18 | C17 | 113.1° | 109.5° |
| C18 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C18 | H18 | 108.3° | 109.5° |
| O3 | C18 | H18A | 107.5° | 109.5° |
| O4 | C22 | N3 | 120.3° | 120.0° |
| O4 | C22 | C16 | 110.1° | 120.0° |
| C9 | C8 | CL | 118.3° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.1° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.3° |
| C10 | C9 | H9 | 119.7° | 119.9° |
| C9 | C10 | H10 | 119.7° | 119.8° |
| C10 | C11 | C12 | 118.4° | 120.2° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.8° | 119.9° |
| C12 | C11 | H11 | 120.8° | 119.9° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| N3 | C22 | C16 | 129.5° | 119.9° |
| C22 | N3 | C17 | 126.1° | 120.0° |
| C22 | N3 | HN3 | 117.0° | 120.0° |
| C22 | C16 | C15 | 126.4° | 125.4° |
| C22 | C16 | N2 | 128.0° | 125.4° |
| N3 | C17 | C18 | 111.7° | 109.5° |
| C17 | N3 | HN3 | 117.0° | 119.9° |
| N3 | C17 | H17 | 108.7° | 109.5° |
| N3 | C17 | H17A | 108.3° | 109.5° |
| C18 | C17 | H17 | 108.7° | 109.5° |
| C18 | C17 | H17A | 108.3° | 109.5° |
| C17 | C18 | H18 | 108.3° | 109.4° |
| C17 | C18 | H18A | 107.5° | 109.5° |
| C15 | C16 | N2 | 105.5° | 109.2° |
| C16 | C15 | BR | 123.0° | 126.2° |
| C16 | C15 | C13 | 108.4° | 107.7° |
| C16 | N2 | C21 | 126.2° | 125.6° |
| C16 | N2 | C14 | 110.2° | 108.9° |
| BR | C15 | C13 | 128.5° | 126.1° |
| C15 | C13 | C14 | 106.0° | 106.9° |
| C21 | N2 | C14 | 123.6° | 125.5° |
| N2 | C21 | H21 | 109.5° | 109.5° |
| N2 | C21 | H21A | 109.4° | 109.5° |
| N2 | C21 | H21B | 109.5° | 109.5° |
| N2 | C14 | C13 | 110.0° | 107.3° |
| H17 | C17 | H17A | 111.2° | 109.4° |
| H18 | C18 | H18A | 112.3° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C14 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C7 | 177.6° | 179.9° |
| C1 | C2 | C3 | C4 | 2.4° | 0.1° |
| C1 | C2 | C3 | C6 | 176.5° | 180.0° |
| C1 | C2 | C7 | C8 | 125.0° | 115.0° |
| C1 | C2 | C7 | C12 | 54.3° | 64.7° |
| C2 | C1 | C14 | N2 | 178.4° | 180.0° |
| C2 | C1 | C14 | C13 | 2.9° | 0.0° |
| C14 | C1 | C2 | C3 | 3.4° | 0.1° |
| C14 | C1 | C2 | C7 | 179.0° | 180.0° |
| C1 | C14 | C13 | C4 | 1.4° | 0.0° |
| C1 | C14 | N2 | C16 | 178.2° | 180.0° |
| C1 | C14 | C13 | C15 | 178.8° | 180.0° |
| C1 | C14 | N2 | C21 | 0.9° | 0.0° |
| C1 | C14 | N2 | C13 | 178.8° | 180.0° |
| C2 | C3 | C4 | C6 | 179.2° | 179.9° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C13 | 0.9° | 0.1° |
| C2 | C3 | C6 | O2 | 1.2° | 0.0° |
| C2 | C3 | C6 | N1 | 179.7° | 180.0° |
| C3 | C2 | C7 | C8 | 57.4° | 64.9° |
| C3 | C2 | C7 | C12 | 123.3° | 115.3° |
| C3 | C2 | C1 | H1 | 176.6° | 179.8° |
| C7 | C2 | C3 | C4 | 180.0° | 180.0° |
| C7 | C2 | C3 | C6 | 1.1° | 0.1° |
| C2 | C7 | C8 | C12 | 179.3° | 179.7° |
| C2 | C7 | C8 | C9 | 179.5° | 180.0° |
| C2 | C7 | C8 | CL | 0.2° | 0.0° |
| C2 | C7 | C12 | C11 | 179.3° | 179.8° |
| C7 | C2 | C1 | H1 | 1.0° | 0.2° |
| C2 | C7 | C12 | H12 | 0.7° | 0.0° |
| C3 | C4 | C5 | C13 | 178.9° | 179.9° |
| C3 | C4 | C5 | O1 | 178.1° | 180.0° |
| C3 | C4 | C5 | N1 | 0.8° | 0.1° |
| C4 | C3 | C6 | O2 | 179.8° | 179.9° |
| C4 | C3 | C6 | N1 | 0.7° | 0.1° |
| C3 | C4 | C13 | C15 | 179.8° | 180.0° |
| C3 | C4 | C13 | C14 | 0.4° | 0.0° |
| C6 | C3 | C4 | C5 | 0.8° | 0.1° |
| C6 | C3 | C4 | C13 | 178.3° | 180.0° |
| C3 | C6 | N1 | C5 | 0.2° | 0.0° |
| C3 | C6 | O2 | N1 | 179.0° | 180.0° |
| C3 | C6 | N1 | HN1 | 179.8° | 180.0° |
| C4 | C5 | O1 | N1 | 178.8° | 179.9° |
| C4 | C5 | N1 | C6 | 0.3° | 0.0° |
| C5 | C4 | C13 | C15 | 1.0° | 0.1° |
| C5 | C4 | C13 | C14 | 179.2° | 179.9° |
| C4 | C5 | N1 | HN1 | 179.7° | 179.9° |
| C13 | C4 | C5 | O1 | 3.0° | 0.1° |
| C13 | C4 | C5 | N1 | 178.1° | 180.0° |
| C4 | C13 | C15 | C16 | 180.0° | 179.9° |
| C4 | C13 | C15 | BR | 3.7° | 0.0° |
| C4 | C13 | C15 | C14 | 179.8° | 180.0° |
| C4 | C13 | C14 | N2 | 179.6° | 180.0° |
| O1 | C5 | N1 | C6 | 178.6° | 179.9° |
| O1 | C5 | N1 | HN1 | 1.4° | 0.0° |
| C5 | N1 | C6 | O2 | 179.4° | 180.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| O2 | C6 | N1 | HN1 | 0.7° | 0.0° |
| C7 | C8 | C9 | CL | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.5° |
| C7 | C8 | C9 | H9 | 179.2° | 180.0° |
| C8 | C7 | C12 | H12 | 179.9° | 179.7° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C12 | C7 | C8 | CL | 179.1° | 179.7° |
| C7 | C12 | C11 | C10 | 1.3° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.7° |
| C7 | C12 | C11 | H11 | 178.7° | 179.7° |
| O3 | C18 | C17 | N3 | 73.3° | 65.0° |
| O3 | C18 | C17 | H18 | 120.0° | 120.0° |
| O3 | C18 | C17 | H18A | 118.4° | 120.0° |
| O3 | C18 | C17 | H17 | 46.7° | 55.0° |
| O3 | C18 | C17 | H17A | 167.6° | 175.0° |
| O3 | C18 | H18 | H18A | 118.5° | 120.0° |
| O4 | C22 | N3 | C16 | 178.6° | 180.0° |
| O4 | C22 | N3 | C17 | 2.9° | 5.1° |
| O4 | C22 | C16 | C15 | 140.7° | 80.7° |
| O4 | C22 | C16 | N2 | 37.6° | 99.2° |
| O4 | C22 | N3 | HN3 | 177.0° | 174.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.1° | 0.0° |
| C8 | C9 | C10 | H10 | 177.9° | 180.0° |
| CL | C8 | C9 | C10 | 179.9° | 180.0° |
| CL | C8 | C9 | H9 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 2.3° | 0.3° |
| C9 | C10 | C11 | H11 | 177.7° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 177.9° | 180.0° |
| C10 | C11 | C12 | H12 | 178.7° | 179.7° |
| C12 | C11 | C10 | H10 | 177.7° | 179.8° |
| C22 | N3 | C17 | HN3 | 180.0° | 180.0° |
| C22 | N3 | C17 | C18 | 91.0° | 180.0° |
| N3 | C22 | C16 | C15 | 37.9° | 99.3° |
| N3 | C22 | C16 | N2 | 143.8° | 80.7° |
| C22 | N3 | C17 | H17 | 29.0° | 60.0° |
| C22 | N3 | C17 | H17A | 149.9° | 59.9° |
| C16 | C22 | N3 | C17 | 178.5° | 174.9° |
| C22 | C16 | C15 | N2 | 178.6° | 179.9° |
| C22 | C16 | C15 | BR | 1.4° | 0.0° |
| C22 | C16 | C15 | C13 | 177.9° | 180.0° |
| C22 | C16 | N2 | C21 | 1.2° | 0.0° |
| C22 | C16 | N2 | C14 | 177.8° | 180.0° |
| C16 | C22 | N3 | HN3 | 1.5° | 5.2° |
| N3 | C17 | C18 | H17 | 120.0° | 120.0° |
| N3 | C17 | C18 | H17A | 119.1° | 120.0° |
| N3 | C17 | H17 | H17A | 119.1° | 120.0° |
| N3 | C17 | C18 | H18 | 46.8° | 55.0° |
| N3 | C17 | C18 | H18A | 168.3° | 175.0° |
| C17 | C18 | O3 | HO3 | 110.3° | 180.0° |
| C18 | C17 | N3 | HN3 | 88.9° | 0.0° |
| C18 | C17 | H17 | H17A | 119.1° | 120.0° |
| C17 | C18 | H18 | H18A | 118.5° | 120.0° |
| C16 | C15 | BR | C13 | 175.8° | 179.9° |
| C15 | C16 | N2 | C21 | 179.8° | 180.0° |
| C15 | C16 | N2 | C14 | 0.8° | 0.1° |
| C16 | C15 | C13 | C14 | 0.3° | 0.0° |
| N2 | C16 | C15 | BR | 177.2° | 180.0° |
| N2 | C16 | C15 | C13 | 0.7° | 0.1° |
| C16 | N2 | C21 | C14 | 178.9° | 180.0° |
| C16 | N2 | C14 | C13 | 0.7° | 0.0° |
| C16 | N2 | C21 | H21 | 178.4° | 94.9° |
| C16 | N2 | C21 | H21A | 58.4° | 145.1° |
| C16 | N2 | C21 | H21B | 61.6° | 25.1° |
| BR | C15 | C13 | C14 | 176.6° | 180.0° |
| C15 | C13 | C14 | N2 | 0.2° | 0.0° |
| C21 | N2 | C14 | C13 | 179.7° | 180.0° |
| N2 | C21 | H21 | H21A | 120.0° | 120.0° |
| N2 | C21 | H21 | H21B | 120.0° | 120.0° |
| N2 | C21 | H21A | H21B | 120.0° | 120.0° |
| N2 | C14 | C1 | H1 | 1.6° | 0.2° |
| C14 | N2 | C21 | H21 | 2.7° | 85.0° |
| C14 | N2 | C21 | H21A | 122.7° | 35.0° |
| C14 | N2 | C21 | H21B | 117.2° | 155.0° |
| C13 | C14 | C1 | H1 | 177.2° | 179.8° |
| HO3 | O3 | C18 | H18 | 129.7° | 60.0° |
| HO3 | O3 | C18 | H18A | 8.2° | 60.0° |
| H9 | C9 | C10 | H10 | 2.1° | 0.0° |
| H10 | C10 | C11 | H11 | 2.3° | 0.0° |
| H11 | C11 | C12 | H12 | 1.3° | 0.0° |
| HN3 | N3 | C17 | H17 | 151.1° | 120.0° |
| HN3 | N3 | C17 | H17A | 30.2° | 120.1° |
| H17 | C17 | C18 | H18 | 166.8° | 175.0° |
| H17 | C17 | C18 | H18A | 71.7° | 65.0° |
| H17A | C17 | C18 | H18 | 72.3° | 65.0° |
| H17A | C17 | C18 | H18A | 49.2° | 55.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
