Z81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C16 | sing | 1.35Å | 1.34Å | |
| C11 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C18 | O1 | doub | 1.21Å | 1.22Å | |
| C12 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | F2 | sing | 1.35Å | 1.35Å | |
| N2 | C19 | doub | 1.30Å | 1.30Å | |
| N2 | C20 | sing | 1.47Å | 1.49Å | |
| C14 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | N3 | sing | 1.37Å | 1.36Å | |
| N3 | C21 | sing | 1.46Å | 1.46Å | |
| N3 | C18 | sing | 1.35Å | 1.36Å | |
| C16 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C19 | sing | 1.37Å | 1.36Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C5 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.48Å | 1.45Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C15 | sing | 1.51Å | 1.54Å | |
| C20 | C18 | sing | 1.52Å | 1.55Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.3° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C12 | 120.1° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C3 | C1 | H1 | 119.9° | 119.9° |
| C1 | C3 | C14 | 118.8° | 120.2° |
| C1 | C3 | H3 | 120.6° | 119.9° |
| F1 | C16 | C4 | 119.3° | 119.9° |
| F1 | C16 | C9 | 120.0° | 120.0° |
| C11 | N1 | C10 | 116.2° | 121.7° |
| N1 | C11 | C7 | 123.8° | 120.8° |
| N1 | C11 | H11 | 118.1° | 119.6° |
| N1 | C10 | C6 | 124.3° | 120.8° |
| N1 | C10 | H10 | 117.9° | 119.6° |
| O1 | C18 | N3 | 125.3° | 127.4° |
| O1 | C18 | C20 | 127.3° | 127.4° |
| C12 | C2 | H2 | 119.9° | 120.0° |
| C2 | C12 | C8 | 119.3° | 119.7° |
| C2 | C12 | C13 | 123.2° | 120.1° |
| F2 | C17 | C5 | 118.7° | 120.1° |
| F2 | C17 | C13 | 120.9° | 120.1° |
| C19 | N2 | C20 | 108.0° | 107.5° |
| N2 | C19 | N3 | 114.9° | 112.8° |
| N2 | C19 | N4 | 124.1° | 123.6° |
| N2 | C20 | C14 | 109.4° | 110.6° |
| N2 | C20 | C15 | 111.2° | 110.5° |
| N2 | C20 | C18 | 100.8° | 103.9° |
| C14 | C3 | H3 | 120.6° | 119.9° |
| C3 | C14 | C8 | 120.5° | 120.1° |
| C3 | C14 | C20 | 122.3° | 119.9° |
| C19 | N3 | C21 | 128.3° | 124.7° |
| C19 | N3 | C18 | 108.5° | 110.6° |
| N3 | C19 | N4 | 121.0° | 123.5° |
| C21 | N3 | C18 | 123.1° | 124.7° |
| N3 | C21 | H21 | 109.5° | 109.5° |
| N3 | C21 | H21A | 109.5° | 109.5° |
| N3 | C21 | H21B | 109.5° | 109.5° |
| N3 | C18 | C20 | 107.4° | 105.1° |
| C16 | C4 | C5 | 119.8° | 120.3° |
| C16 | C4 | H4 | 120.1° | 119.9° |
| C4 | C16 | C9 | 120.7° | 120.1° |
| C5 | C4 | H4 | 120.1° | 119.8° |
| C4 | C5 | C17 | 119.8° | 120.1° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C19 | N4 | HN4 | 120.0° | 119.9° |
| C19 | N4 | HN4A | 120.0° | 120.0° |
| HN4 | N4 | HN4A | 120.0° | 120.0° |
| C17 | C5 | H5 | 120.1° | 120.0° |
| C5 | C17 | C13 | 120.4° | 119.8° |
| C15 | C6 | C10 | 117.6° | 119.1° |
| C15 | C6 | H6 | 121.2° | 120.4° |
| C6 | C15 | C7 | 120.0° | 118.4° |
| C6 | C15 | C20 | 120.5° | 120.8° |
| C10 | C6 | H6 | 121.2° | 120.5° |
| C6 | C10 | H10 | 117.8° | 119.6° |
| C11 | C7 | C15 | 118.0° | 119.2° |
| C11 | C7 | H7 | 121.0° | 120.4° |
| C7 | C11 | H11 | 118.1° | 119.6° |
| C15 | C7 | H7 | 121.0° | 120.4° |
| C7 | C15 | C20 | 119.5° | 120.8° |
| C12 | C8 | C14 | 120.9° | 119.9° |
| C12 | C8 | H8 | 119.5° | 120.0° |
| C8 | C12 | C13 | 117.5° | 120.2° |
| C14 | C8 | H8 | 119.6° | 120.1° |
| C8 | C14 | C20 | 117.2° | 119.9° |
| C16 | C9 | C13 | 119.2° | 119.9° |
| C16 | C9 | H9 | 120.4° | 120.1° |
| C13 | C9 | H9 | 120.4° | 120.0° |
| C9 | C13 | C12 | 119.1° | 120.2° |
| C9 | C13 | C17 | 120.1° | 119.8° |
| C12 | C13 | C17 | 120.7° | 120.1° |
| C14 | C20 | C15 | 111.6° | 110.5° |
| C14 | C20 | C18 | 109.6° | 110.6° |
| C15 | C20 | C18 | 113.7° | 110.7° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C12 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | C14 | 0.4° | 0.3° |
| C2 | C1 | C3 | H3 | 179.6° | 179.7° |
| C1 | C2 | C12 | C8 | 0.5° | 0.0° |
| C1 | C2 | C12 | C13 | 179.9° | 179.9° |
| C3 | C1 | C2 | C12 | 0.5° | 0.0° |
| C3 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C3 | C14 | H3 | 180.0° | 179.9° |
| C1 | C3 | C14 | C8 | 0.3° | 0.5° |
| C1 | C3 | C14 | C20 | 178.8° | 179.9° |
| H1 | C1 | C2 | C12 | 179.5° | 179.8° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H1 | C1 | C3 | C14 | 179.6° | 180.0° |
| H1 | C1 | C3 | H3 | 0.4° | 0.1° |
| F1 | C16 | C4 | C9 | 179.3° | 180.0° |
| F1 | C16 | C4 | C5 | 179.5° | 179.9° |
| F1 | C16 | C4 | H4 | 0.5° | 0.3° |
| F1 | C16 | C9 | C13 | 179.5° | 179.5° |
| F1 | C16 | C9 | H9 | 0.5° | 0.3° |
| C11 | N1 | C10 | C6 | 0.3° | 0.1° |
| N1 | C11 | C7 | H11 | 180.0° | 179.9° |
| N1 | C11 | C7 | C15 | 0.4° | 0.0° |
| N1 | C11 | C7 | H7 | 179.6° | 180.0° |
| C11 | N1 | C10 | H10 | 179.7° | 179.9° |
| N1 | C10 | C6 | C15 | 0.4° | 0.1° |
| N1 | C10 | C6 | H10 | 180.0° | 180.0° |
| N1 | C10 | C6 | H6 | 179.7° | 179.9° |
| C10 | N1 | C11 | C7 | 0.4° | 0.0° |
| C10 | N1 | C11 | H11 | 179.6° | 179.9° |
| O1 | C18 | C20 | N2 | 175.5° | 179.9° |
| O1 | C18 | N3 | C19 | 179.0° | 180.0° |
| O1 | C18 | N3 | C21 | 1.6° | 0.0° |
| O1 | C18 | N3 | C20 | 178.2° | 180.0° |
| O1 | C18 | C20 | C14 | 60.2° | 61.4° |
| O1 | C18 | C20 | C15 | 65.4° | 61.3° |
| C2 | C12 | C8 | C13 | 179.6° | 179.9° |
| C2 | C12 | C8 | C14 | 0.4° | 0.2° |
| C2 | C12 | C8 | H8 | 179.6° | 179.7° |
| C2 | C12 | C13 | C9 | 125.3° | 50.0° |
| C2 | C12 | C13 | C17 | 55.1° | 130.0° |
| H2 | C2 | C12 | C8 | 179.5° | 179.9° |
| H2 | C2 | C12 | C13 | 0.0° | 0.0° |
| F2 | C17 | C5 | C4 | 179.9° | 179.9° |
| F2 | C17 | C5 | C13 | 179.7° | 180.0° |
| F2 | C17 | C5 | H5 | 0.1° | 0.0° |
| F2 | C17 | C13 | C9 | 179.9° | 179.5° |
| F2 | C17 | C13 | C12 | 0.4° | 0.5° |
| N2 | C19 | N3 | N4 | 178.9° | 180.0° |
| N2 | C19 | N3 | C21 | 175.9° | 180.0° |
| N2 | C19 | N3 | C18 | 4.7° | 0.0° |
| N2 | C19 | N4 | HN4 | 0.0° | 0.0° |
| N2 | C19 | N4 | HN4A | 180.0° | 180.0° |
| C19 | N2 | C20 | C14 | 120.7° | 118.6° |
| C19 | N2 | C20 | C15 | 115.6° | 118.8° |
| C19 | N2 | C20 | C18 | 5.3° | 0.0° |
| N2 | C20 | C14 | C3 | 129.6° | 165.1° |
| C20 | N2 | C19 | N3 | 6.5° | 0.0° |
| N2 | C20 | C18 | N3 | 2.6° | 0.0° |
| C20 | N2 | C19 | N4 | 174.7° | 180.0° |
| N2 | C20 | C15 | C6 | 149.1° | 17.4° |
| N2 | C20 | C15 | C7 | 31.7° | 162.5° |
| N2 | C20 | C14 | C8 | 51.2° | 14.3° |
| N2 | C20 | C14 | C15 | 123.4° | 122.7° |
| N2 | C20 | C14 | C18 | 109.7° | 114.5° |
| N2 | C20 | C15 | C18 | 113.0° | 114.5° |
| C3 | C14 | C8 | C12 | 0.4° | 0.5° |
| C3 | C14 | C8 | C20 | 179.2° | 179.4° |
| C3 | C14 | C8 | H8 | 179.6° | 180.0° |
| C3 | C14 | C20 | C15 | 6.2° | 72.2° |
| C3 | C14 | C20 | C18 | 120.7° | 50.6° |
| H3 | C3 | C14 | C8 | 179.7° | 179.4° |
| H3 | C3 | C14 | C20 | 1.1° | 0.0° |
| C19 | N3 | C21 | C18 | 179.3° | 180.0° |
| N3 | C19 | N4 | HN4 | 178.7° | 180.0° |
| N3 | C19 | N4 | HN4A | 1.3° | 0.0° |
| C19 | N3 | C18 | C20 | 0.8° | 0.0° |
| C19 | N3 | C21 | H21 | 180.0° | 90.0° |
| C19 | N3 | C21 | H21A | 60.0° | 30.0° |
| C19 | N3 | C21 | H21B | 60.0° | 150.0° |
| C21 | N3 | C19 | N4 | 2.9° | 0.0° |
| C21 | N3 | C18 | C20 | 179.8° | 180.0° |
| N3 | C21 | H21 | H21A | 120.0° | 120.0° |
| N3 | C21 | H21 | H21B | 120.0° | 120.0° |
| N3 | C21 | H21A | H21B | 120.0° | 120.0° |
| C18 | N3 | C19 | N4 | 176.4° | 180.0° |
| N3 | C18 | C20 | C14 | 117.9° | 118.6° |
| N3 | C18 | C20 | C15 | 116.5° | 118.7° |
| C18 | N3 | C21 | H21 | 0.7° | 90.0° |
| C18 | N3 | C21 | H21A | 119.3° | 150.0° |
| C18 | N3 | C21 | H21B | 120.7° | 30.0° |
| C16 | C4 | C5 | H4 | 180.0° | 179.6° |
| C16 | C4 | C5 | C17 | 0.2° | 0.4° |
| C16 | C4 | C5 | H5 | 179.8° | 179.7° |
| C4 | C16 | C9 | C13 | 0.3° | 0.5° |
| C4 | C16 | C9 | H9 | 179.7° | 179.7° |
| C4 | C5 | C17 | H5 | 180.0° | 179.9° |
| C5 | C4 | C16 | C9 | 0.3° | 0.1° |
| C4 | C5 | C17 | C13 | 0.2° | 0.1° |
| H4 | C4 | C5 | C17 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H4 | C4 | C16 | C9 | 179.7° | 179.7° |
| C19 | N4 | HN4 | HN4A | 180.0° | 180.0° |
| C5 | C17 | C13 | C9 | 0.2° | 0.5° |
| C5 | C17 | C13 | C12 | 179.8° | 179.4° |
| H5 | C5 | C17 | C13 | 179.8° | 180.0° |
| C15 | C6 | C10 | H6 | 180.0° | 180.0° |
| C6 | C15 | C7 | C11 | 0.4° | 0.0° |
| C6 | C15 | C7 | C20 | 179.2° | 180.0° |
| C6 | C15 | C7 | H7 | 179.6° | 180.0° |
| C15 | C6 | C10 | H10 | 179.6° | 180.0° |
| C6 | C15 | C20 | C14 | 88.5° | 105.2° |
| C6 | C15 | C20 | C18 | 36.1° | 132.0° |
| C10 | C6 | C15 | C7 | 0.4° | 0.0° |
| C10 | C6 | C15 | C20 | 179.6° | 180.0° |
| H6 | C6 | C15 | C7 | 179.7° | 180.0° |
| H6 | C6 | C10 | H10 | 0.3° | 0.0° |
| H6 | C6 | C15 | C20 | 0.4° | 0.0° |
| C11 | C7 | C15 | H7 | 180.0° | 180.0° |
| C11 | C7 | C15 | C20 | 179.6° | 179.9° |
| C15 | C7 | C11 | H11 | 179.6° | 179.9° |
| C7 | C15 | C20 | C14 | 90.7° | 74.8° |
| C7 | C15 | C20 | C18 | 144.7° | 48.0° |
| H7 | C7 | C11 | H11 | 0.4° | 0.1° |
| H7 | C7 | C15 | C20 | 0.4° | 0.1° |
| C12 | C8 | C14 | H8 | 180.0° | 179.5° |
| C8 | C12 | C13 | C9 | 54.3° | 129.9° |
| C8 | C12 | C13 | C17 | 125.3° | 50.0° |
| C12 | C8 | C14 | C20 | 178.9° | 179.9° |
| C14 | C8 | C12 | C13 | 180.0° | 179.7° |
| C8 | C14 | C20 | C15 | 174.6° | 108.4° |
| C8 | C14 | C20 | C18 | 58.5° | 128.8° |
| H8 | C8 | C12 | C13 | 0.0° | 0.2° |
| H8 | C8 | C14 | C20 | 1.1° | 0.6° |
| C16 | C9 | C13 | H9 | 180.0° | 179.1° |
| C16 | C9 | C13 | C12 | 179.9° | 179.1° |
| C16 | C9 | C13 | C17 | 0.3° | 0.8° |
| C9 | C13 | C12 | C17 | 179.6° | 179.9° |
| H9 | C9 | C13 | C12 | 0.1° | 0.0° |
| H9 | C9 | C13 | C17 | 179.8° | 180.0° |
| C14 | C20 | C15 | C18 | 124.6° | 122.8° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
