PB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.47Å | |
| C1 | N2 | doub | 1.33Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C9 | sing | 1.48Å | 1.45Å | |
| C3 | N1 | sing | 1.33Å | 1.42Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| C9 | N3 | sing | 1.35Å | 1.38Å | |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | N3 | sing | 1.47Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C19 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | N4 | sing | 1.35Å | 1.40Å | |
| C12 | O1 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | N4 | sing | 1.47Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C15 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | F2 | sing | 1.35Å | 1.43Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | F1 | sing | 1.35Å | 1.51Å | |
| C22 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N1 | C5 | doub | 1.32Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C12 | 118.9° | 120.5° |
| C2 | C1 | N2 | 120.6° | 119.0° |
| C1 | C2 | C3 | 118.3° | 118.1° |
| C1 | C2 | H2 | 121.0° | 121.0° |
| C12 | C1 | N2 | 120.6° | 120.5° |
| C1 | C12 | N4 | 115.7° | 120.0° |
| C1 | C12 | O1 | 126.2° | 120.0° |
| C1 | N2 | C5 | 121.7° | 120.9° |
| C3 | C2 | H2 | 120.8° | 120.9° |
| C2 | C3 | C9 | 118.9° | 120.5° |
| C2 | C3 | N1 | 121.4° | 118.9° |
| C9 | C3 | N1 | 119.7° | 120.5° |
| C3 | C9 | N3 | 113.8° | 120.0° |
| C3 | C9 | O2 | 127.4° | 120.0° |
| C3 | N1 | C5 | 120.7° | 121.0° |
| C4 | C7 | H71 | 108.6° | 109.5° |
| C4 | C7 | H72 | 119.6° | 109.5° |
| C4 | C7 | H73 | 108.6° | 109.4° |
| C7 | C4 | C21 | 119.6° | 119.9° |
| C7 | C4 | C22 | 118.8° | 120.0° |
| H71 | C7 | H72 | 108.6° | 109.5° |
| H71 | C7 | H73 | 101.4° | 109.5° |
| H72 | C7 | H73 | 108.6° | 109.5° |
| C6 | C8 | H81 | 108.8° | 109.5° |
| C6 | C8 | H82 | 119.0° | 109.5° |
| C6 | C8 | H83 | 108.8° | 109.4° |
| C8 | C6 | C15 | 119.0° | 120.0° |
| C8 | C6 | C16 | 119.3° | 120.0° |
| H81 | C8 | H82 | 108.8° | 109.5° |
| H81 | C8 | H83 | 101.3° | 109.4° |
| H82 | C8 | H83 | 108.8° | 109.5° |
| N3 | C9 | O2 | 118.7° | 120.0° |
| C9 | N3 | C10 | 122.0° | 120.0° |
| C9 | N3 | HN3 | 115.0° | 120.0° |
| C11 | C10 | N3 | 114.2° | 109.5° |
| C11 | C10 | H101 | 110.5° | 109.5° |
| C11 | C10 | H102 | 110.5° | 109.5° |
| C10 | C11 | C19 | 120.9° | 119.9° |
| C10 | C11 | C22 | 120.5° | 120.0° |
| N3 | C10 | H101 | 110.5° | 109.5° |
| N3 | C10 | H102 | 110.5° | 109.4° |
| C10 | N3 | HN3 | 123.0° | 120.0° |
| H101 | C10 | H102 | 99.8° | 109.5° |
| C19 | C11 | C22 | 118.6° | 120.1° |
| C11 | C19 | C20 | 122.2° | 120.0° |
| C11 | C19 | H19 | 120.2° | 120.0° |
| C11 | C22 | C4 | 118.9° | 120.0° |
| C11 | C22 | H22 | 120.5° | 120.0° |
| N4 | C12 | O1 | 118.1° | 120.0° |
| C12 | N4 | C13 | 123.5° | 120.0° |
| C12 | N4 | HN4 | 115.0° | 120.0° |
| C14 | C13 | N4 | 113.8° | 109.4° |
| C14 | C13 | H131 | 110.6° | 109.4° |
| C14 | C13 | H132 | 110.6° | 109.5° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | C18 | 122.1° | 119.9° |
| N4 | C13 | H131 | 110.6° | 109.5° |
| N4 | C13 | H132 | 110.6° | 109.5° |
| C13 | N4 | HN4 | 121.5° | 120.0° |
| H131 | C13 | H132 | 99.7° | 109.5° |
| C15 | C14 | C18 | 118.3° | 120.1° |
| C14 | C15 | C6 | 119.4° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C14 | C18 | C17 | 122.2° | 120.0° |
| C14 | C18 | H18 | 119.7° | 120.0° |
| C6 | C15 | H15 | 120.8° | 120.0° |
| C15 | C6 | C16 | 121.7° | 120.0° |
| C6 | C16 | C17 | 119.3° | 119.9° |
| C6 | C16 | F2 | 120.8° | 120.0° |
| C17 | C16 | F2 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C20 | C19 | H19 | 117.6° | 119.9° |
| C19 | C20 | C21 | 118.8° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C21 | C20 | H20 | 120.8° | 120.0° |
| C20 | C21 | C4 | 119.9° | 119.9° |
| C20 | C21 | F1 | 119.3° | 120.0° |
| C4 | C21 | F1 | 120.8° | 120.1° |
| C21 | C4 | C22 | 121.6° | 120.0° |
| C4 | C22 | H22 | 120.5° | 120.0° |
| N1 | C5 | N2 | 117.3° | 122.1° |
| N1 | C5 | H5 | 121.5° | 118.9° |
| N2 | C5 | H5 | 121.2° | 119.0° |
| C18 | C17 | H17 | 120.8° | 120.0° |
| C17 | C18 | H18 | 118.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C12 | N2 | 179.5° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 179.2° | 180.0° |
| C1 | C2 | C3 | N1 | 0.0° | 0.2° |
| C2 | C1 | C12 | N4 | 160.6° | 180.0° |
| C2 | C1 | C12 | O1 | 18.1° | 0.0° |
| C2 | C1 | N2 | C5 | 0.1° | 0.0° |
| C12 | C1 | C2 | C3 | 179.5° | 180.0° |
| C12 | C1 | C2 | H2 | 0.5° | 0.0° |
| C1 | C12 | N4 | O1 | 178.8° | 180.0° |
| C1 | C12 | N4 | C13 | 179.1° | 180.0° |
| C12 | C1 | N2 | C5 | 179.6° | 180.0° |
| C1 | C12 | N4 | HN4 | 0.9° | 0.0° |
| N2 | C1 | C2 | C3 | 0.0° | 0.1° |
| N2 | C1 | C2 | H2 | 180.0° | 179.9° |
| N2 | C1 | C12 | N4 | 18.9° | 0.1° |
| N2 | C1 | C12 | O1 | 162.4° | 180.0° |
| C1 | N2 | C5 | N1 | 0.2° | 0.2° |
| C1 | N2 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | C9 | N1 | 179.2° | 179.8° |
| C2 | C3 | C9 | N3 | 164.5° | 180.0° |
| C2 | C3 | C9 | O2 | 13.5° | 0.1° |
| C2 | C3 | N1 | C5 | 0.1° | 0.5° |
| H2 | C2 | C3 | C9 | 0.8° | 0.0° |
| H2 | C2 | C3 | N1 | 180.0° | 179.8° |
| C3 | C9 | N3 | O2 | 178.2° | 179.9° |
| C3 | C9 | N3 | C10 | 178.4° | 180.0° |
| C9 | C3 | N1 | C5 | 179.3° | 179.7° |
| C3 | C9 | N3 | HN3 | 1.6° | 0.2° |
| N1 | C3 | C9 | N3 | 14.7° | 0.2° |
| N1 | C3 | C9 | O2 | 167.2° | 179.7° |
| C3 | N1 | C5 | N2 | 0.2° | 0.5° |
| C3 | N1 | C5 | H5 | 179.9° | 179.7° |
| C4 | C7 | H71 | H72 | 131.5° | 120.0° |
| C4 | C7 | H71 | H73 | 114.3° | 119.9° |
| C4 | C7 | H72 | H73 | 125.3° | 119.9° |
| C7 | C4 | C22 | C11 | 180.0° | 180.0° |
| C7 | C4 | C21 | C20 | 180.0° | 179.8° |
| C7 | C4 | C21 | C22 | 179.9° | 179.8° |
| C7 | C4 | C21 | F1 | 0.2° | 0.2° |
| C7 | C4 | C22 | H22 | 0.1° | 0.0° |
| H71 | C7 | H72 | H73 | 109.5° | 120.1° |
| H71 | C7 | C4 | C21 | 54.7° | 90.2° |
| H71 | C7 | C4 | C22 | 125.3° | 90.0° |
| H72 | C7 | C4 | C21 | 180.0° | 29.8° |
| H72 | C7 | C4 | C22 | 0.1° | 150.0° |
| H73 | C7 | C4 | C21 | 54.7° | 149.8° |
| H73 | C7 | C4 | C22 | 125.2° | 30.0° |
| C6 | C8 | H81 | H82 | 131.0° | 120.1° |
| C6 | C8 | H81 | H83 | 114.5° | 119.9° |
| C6 | C8 | H82 | H83 | 125.2° | 120.0° |
| C8 | C6 | C15 | C14 | 180.0° | 179.8° |
| C8 | C6 | C15 | C16 | 180.0° | 179.7° |
| C8 | C6 | C15 | H15 | 0.0° | 0.3° |
| C8 | C6 | C16 | C17 | 179.9° | 180.0° |
| C8 | C6 | C16 | F2 | 0.0° | 0.1° |
| H81 | C8 | H82 | H83 | 109.5° | 119.9° |
| H81 | C8 | C6 | C15 | 54.7° | 89.8° |
| H81 | C8 | C6 | C16 | 125.3° | 89.9° |
| H82 | C8 | C6 | C15 | 180.0° | 30.3° |
| H82 | C8 | C6 | C16 | 0.0° | 150.0° |
| H83 | C8 | C6 | C15 | 54.7° | 150.3° |
| H83 | C8 | C6 | C16 | 125.2° | 30.0° |
| C9 | N3 | C10 | C11 | 81.9° | 180.0° |
| C9 | N3 | C10 | HN3 | 180.0° | 179.8° |
| C9 | N3 | C10 | H101 | 152.8° | 59.9° |
| C9 | N3 | C10 | H102 | 43.3° | 60.1° |
| O2 | C9 | N3 | C10 | 0.1° | 0.1° |
| O2 | C9 | N3 | HN3 | 179.9° | 180.0° |
| C11 | C10 | N3 | H101 | 125.3° | 120.1° |
| C11 | C10 | N3 | H102 | 125.2° | 120.0° |
| C11 | C10 | H101 | H102 | 116.3° | 120.0° |
| C10 | C11 | C19 | C22 | 180.0° | 180.0° |
| C10 | C11 | C19 | C20 | 179.9° | 180.0° |
| C10 | C11 | C19 | H19 | 0.1° | 0.0° |
| C10 | C11 | C22 | C4 | 180.0° | 180.0° |
| C10 | C11 | C22 | H22 | 0.0° | 0.0° |
| C11 | C10 | N3 | HN3 | 98.1° | 0.1° |
| N3 | C10 | H101 | H102 | 116.3° | 119.9° |
| N3 | C10 | C11 | C19 | 0.2° | 90.0° |
| N3 | C10 | C11 | C22 | 179.8° | 90.0° |
| H101 | C10 | C11 | C19 | 125.5° | 30.0° |
| H101 | C10 | C11 | C22 | 54.5° | 150.0° |
| H101 | C10 | N3 | HN3 | 27.2° | 120.0° |
| H102 | C10 | C11 | C19 | 125.0° | 150.0° |
| H102 | C10 | C11 | C22 | 54.9° | 29.9° |
| H102 | C10 | N3 | HN3 | 136.7° | 120.1° |
| C11 | C19 | C20 | H19 | 180.0° | 179.9° |
| C11 | C19 | C20 | C21 | 0.1° | 0.3° |
| C11 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C11 | C22 | C4 | 0.1° | 0.1° |
| C19 | C11 | C22 | H22 | 179.9° | 180.0° |
| C22 | C11 | C19 | C20 | 0.1° | 0.0° |
| C22 | C11 | C19 | H19 | 179.9° | 179.9° |
| C11 | C22 | C4 | C21 | 0.1° | 0.1° |
| C11 | C22 | C4 | H22 | 180.0° | 180.0° |
| C12 | N4 | C13 | C14 | 93.6° | 180.0° |
| C12 | N4 | C13 | HN4 | 180.0° | 180.0° |
| C12 | N4 | C13 | H131 | 31.7° | 60.0° |
| C12 | N4 | C13 | H132 | 141.1° | 60.0° |
| O1 | C12 | N4 | C13 | 0.2° | 0.0° |
| O1 | C12 | N4 | HN4 | 179.8° | 180.0° |
| C14 | C13 | N4 | H131 | 125.3° | 120.0° |
| C14 | C13 | N4 | H132 | 125.3° | 120.0° |
| C14 | C13 | H131 | H132 | 116.5° | 120.0° |
| C13 | C14 | C15 | C18 | 180.0° | 179.7° |
| C13 | C14 | C15 | C6 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 0.1° | 0.3° |
| C14 | C13 | N4 | HN4 | 86.4° | 0.0° |
| C13 | C14 | C18 | C17 | 179.8° | 179.9° |
| C13 | C14 | C18 | H18 | 0.2° | 0.0° |
| N4 | C13 | H131 | H132 | 116.5° | 120.0° |
| N4 | C13 | C14 | C15 | 145.1° | 90.3° |
| N4 | C13 | C14 | C18 | 34.9° | 90.0° |
| H131 | C13 | C14 | C15 | 89.7° | 29.6° |
| H131 | C13 | C14 | C18 | 90.3° | 150.0° |
| H131 | C13 | N4 | HN4 | 148.3° | 120.0° |
| H132 | C13 | C14 | C15 | 19.8° | 149.7° |
| H132 | C13 | C14 | C18 | 160.2° | 30.0° |
| H132 | C13 | N4 | HN4 | 38.9° | 120.0° |
| C14 | C15 | C6 | H15 | 180.0° | 179.5° |
| C14 | C15 | C6 | C16 | 0.0° | 0.6° |
| C15 | C14 | C18 | C17 | 0.2° | 0.3° |
| C15 | C14 | C18 | H18 | 179.8° | 179.7° |
| C18 | C14 | C15 | C6 | 0.1° | 0.6° |
| C18 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C18 | C17 | C16 | 0.1° | 0.0° |
| C14 | C18 | C17 | H18 | 180.0° | 179.9° |
| C14 | C18 | C17 | H17 | 179.9° | 180.0° |
| C15 | C6 | C16 | C17 | 0.1° | 0.3° |
| C15 | C6 | C16 | F2 | 180.0° | 179.7° |
| H15 | C15 | C6 | C16 | 180.0° | 179.9° |
| C6 | C16 | C17 | F2 | 179.9° | 179.9° |
| C6 | C16 | C17 | C18 | 0.1° | 0.0° |
| C6 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| F2 | C16 | C17 | C18 | 180.0° | 180.0° |
| F2 | C16 | C17 | H17 | 0.0° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C4 | 0.1° | 0.5° |
| C19 | C20 | C21 | F1 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 179.8° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | C4 | F1 | 179.9° | 179.6° |
| C20 | C21 | C4 | C22 | 0.1° | 0.4° |
| H20 | C20 | C21 | C4 | 180.0° | 179.8° |
| H20 | C20 | C21 | F1 | 0.2° | 0.2° |
| C21 | C4 | C22 | H22 | 179.9° | 179.8° |
| F1 | C21 | C4 | C22 | 179.9° | 180.0° |
| N1 | C5 | N2 | H5 | 180.0° | 179.8° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
