0B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| F4 | C18 | sing | 1.35Å | 1.33Å | |
| C4 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| F | C2 | sing | 1.40Å | 1.37Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | O | sing | 1.43Å | 1.43Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C7 | sing | 1.38Å | 1.50Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.53Å | |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C6 | sing | 1.35Å | 1.45Å | |
| C16 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.29Å | 1.28Å | |
| C6 | N | sing | 1.37Å | 1.34Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.37Å | |
| N2 | C10 | sing | 1.35Å | 1.34Å | |
| O2 | C10 | doub | 1.22Å | 1.21Å | |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | F3 | sing | 1.40Å | 1.38Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | C5 | 110.5° | 109.5° |
| F1 | C4 | F2 | 109.9° | 109.4° |
| F1 | C4 | C3 | 107.9° | 109.4° |
| C5 | C4 | F2 | 106.3° | 109.5° |
| C5 | C4 | C3 | 114.9° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| F4 | C18 | C17 | 119.2° | 119.9° |
| F4 | C18 | C7 | 120.7° | 119.9° |
| F2 | C4 | C3 | 107.2° | 109.5° |
| C4 | C3 | C2 | 118.2° | 109.8° |
| C4 | C3 | O | 109.3° | 109.8° |
| C4 | C3 | H3 | 104.5° | 109.8° |
| F | C2 | C3 | 108.8° | 109.8° |
| F | C2 | C1 | 107.4° | 109.7° |
| F | C2 | H7 | 111.3° | 109.8° |
| C3 | C2 | C1 | 111.4° | 108.1° |
| C2 | C3 | O | 113.4° | 107.9° |
| C2 | C3 | H3 | 104.6° | 109.8° |
| C3 | C2 | H7 | 109.0° | 109.7° |
| C2 | C1 | C | 109.9° | 109.4° |
| C2 | C1 | C7 | 108.1° | 109.5° |
| C2 | C1 | N1 | 108.7° | 109.8° |
| C1 | C2 | H7 | 109.0° | 109.7° |
| C3 | O | C6 | 118.9° | 117.4° |
| O | C3 | H3 | 105.6° | 109.7° |
| C17 | C18 | C7 | 120.2° | 120.1° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C18 | C17 | H11 | 120.2° | 120.0° |
| C18 | C7 | C1 | 122.8° | 120.0° |
| C18 | C7 | C8 | 116.3° | 120.0° |
| C | C1 | C7 | 110.0° | 109.4° |
| C | C1 | N1 | 108.8° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C17 | C16 | C9 | 121.5° | 120.0° |
| C16 | C17 | H11 | 120.1° | 119.9° |
| C17 | C16 | H12 | 119.3° | 120.0° |
| C7 | C1 | N1 | 111.3° | 109.4° |
| C1 | C7 | C8 | 120.8° | 120.0° |
| C1 | N1 | C6 | 124.5° | 123.3° |
| C7 | C8 | C9 | 122.7° | 120.0° |
| C7 | C8 | H13 | 118.6° | 120.0° |
| O | C6 | N1 | 121.8° | 123.8° |
| O | C6 | N | 115.7° | 118.1° |
| C16 | C9 | C8 | 119.6° | 119.9° |
| C16 | C9 | N2 | 124.3° | 120.1° |
| C9 | C16 | H12 | 119.2° | 120.0° |
| N1 | C6 | N | 122.5° | 118.1° |
| C6 | N | H1 | 120.0° | 120.0° |
| C6 | N | H2 | 120.0° | 120.0° |
| C8 | C9 | N2 | 116.0° | 120.1° |
| C9 | C8 | H13 | 118.7° | 120.0° |
| C9 | N2 | C10 | 129.5° | 120.0° |
| C9 | N2 | H14 | 115.2° | 119.9° |
| N2 | C10 | O2 | 123.9° | 120.0° |
| N2 | C10 | C11 | 117.6° | 120.0° |
| C10 | N2 | H14 | 115.2° | 120.0° |
| O2 | C10 | C11 | 118.5° | 120.0° |
| C10 | C11 | C15 | 121.3° | 120.0° |
| C10 | C11 | N3 | 118.6° | 120.0° |
| C15 | C11 | N3 | 120.1° | 119.9° |
| C11 | C15 | N4 | 118.5° | 119.9° |
| C11 | C15 | H15 | 120.7° | 120.0° |
| C11 | N3 | C12 | 121.4° | 120.0° |
| C15 | N4 | C13 | 120.9° | 120.0° |
| N4 | C15 | H15 | 120.8° | 120.1° |
| N3 | C12 | C13 | 119.1° | 120.0° |
| N3 | C12 | H16 | 120.5° | 120.0° |
| N4 | C13 | C12 | 120.0° | 120.1° |
| N4 | C13 | O1 | 122.4° | 120.0° |
| C12 | C13 | O1 | 117.6° | 120.0° |
| C13 | C12 | H16 | 120.5° | 120.0° |
| C13 | O1 | C14 | 122.4° | 116.9° |
| O1 | C14 | F3 | 109.6° | 109.5° |
| O1 | C14 | H17 | 109.5° | 109.4° |
| O1 | C14 | H18 | 109.4° | 109.5° |
| F3 | C14 | H17 | 109.4° | 109.5° |
| F3 | C14 | H18 | 109.4° | 109.5° |
| H1 | N | H2 | 120.0° | 119.9° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | C5 | F2 | 119.2° | 120.0° |
| F1 | C4 | C5 | C3 | 122.4° | 120.0° |
| F1 | C4 | F2 | C3 | 117.0° | 119.9° |
| F1 | C4 | C3 | C2 | 50.7° | 66.5° |
| F1 | C4 | C3 | O | 177.7° | 175.0° |
| F1 | C4 | C3 | H3 | 65.0° | 54.3° |
| F1 | C4 | C5 | H4 | 180.0° | 180.0° |
| F1 | C4 | C5 | H5 | 60.0° | 60.0° |
| F1 | C4 | C5 | H6 | 60.0° | 60.0° |
| C5 | C4 | F2 | C3 | 123.4° | 120.0° |
| C5 | C4 | C3 | C2 | 73.1° | 173.5° |
| C5 | C4 | C3 | O | 58.5° | 55.0° |
| C5 | C4 | C3 | H3 | 171.2° | 65.7° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| F4 | C18 | C17 | C7 | 179.8° | 179.7° |
| F4 | C18 | C17 | C16 | 179.9° | 180.0° |
| F4 | C18 | C7 | C1 | 1.0° | 0.0° |
| F4 | C18 | C7 | C8 | 179.1° | 180.0° |
| F4 | C18 | C17 | H11 | 0.1° | 0.0° |
| F2 | C4 | C3 | C2 | 169.0° | 53.5° |
| F2 | C4 | C3 | O | 59.3° | 65.1° |
| F2 | C4 | C3 | H3 | 53.3° | 174.2° |
| F2 | C4 | C5 | H4 | 60.8° | 60.0° |
| F2 | C4 | C5 | H5 | 59.2° | 180.0° |
| F2 | C4 | C5 | H6 | 179.2° | 60.0° |
| C4 | C3 | C2 | F | 59.1° | 61.0° |
| C4 | C3 | C2 | O | 129.8° | 119.6° |
| C4 | C3 | C2 | H3 | 115.7° | 120.8° |
| C4 | C3 | C2 | C1 | 177.2° | 179.3° |
| C4 | C3 | O | H3 | 112.0° | 120.7° |
| C4 | C3 | O | C6 | 152.0° | 165.6° |
| C3 | C4 | C5 | H4 | 57.6° | 60.0° |
| C3 | C4 | C5 | H5 | 177.6° | 60.0° |
| C3 | C4 | C5 | H6 | 62.4° | 180.0° |
| C4 | C3 | C2 | H7 | 62.5° | 59.7° |
| F | C2 | C3 | C1 | 118.2° | 119.7° |
| F | C2 | C3 | H7 | 121.6° | 120.7° |
| F | C2 | C1 | H7 | 120.7° | 120.7° |
| F | C2 | C3 | O | 70.8° | 58.6° |
| F | C2 | C1 | C | 50.1° | 47.3° |
| F | C2 | C1 | C7 | 170.1° | 167.1° |
| F | C2 | C1 | N1 | 68.9° | 72.8° |
| F | C2 | C3 | H3 | 174.7° | 178.2° |
| C3 | C2 | C1 | H7 | 120.2° | 119.6° |
| C2 | C3 | O | H3 | 113.9° | 119.6° |
| C3 | C2 | C1 | C | 169.2° | 167.0° |
| C3 | C2 | C1 | C7 | 70.8° | 73.2° |
| C3 | C2 | C1 | N1 | 50.1° | 46.9° |
| C2 | C3 | O | C6 | 17.8° | 45.9° |
| C1 | C2 | C3 | O | 47.4° | 61.0° |
| C2 | C1 | C7 | C18 | 65.5° | 59.7° |
| C2 | C1 | C | C7 | 118.9° | 119.9° |
| C2 | C1 | C | N1 | 119.0° | 120.2° |
| C2 | C1 | C7 | N1 | 119.3° | 120.3° |
| C2 | C1 | C7 | C8 | 112.6° | 120.3° |
| C2 | C1 | N1 | C6 | 26.3° | 18.1° |
| C1 | C2 | C3 | H3 | 67.1° | 58.6° |
| C2 | C1 | C | H8 | 180.0° | 179.8° |
| C2 | C1 | C | H9 | 60.0° | 60.1° |
| C2 | C1 | C | H10 | 60.0° | 59.8° |
| C3 | O | C6 | N1 | 8.9° | 15.8° |
| C3 | O | C6 | N | 171.8° | 164.3° |
| O | C3 | C2 | H7 | 167.6° | 179.4° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C17 | C18 | C7 | C1 | 178.8° | 179.7° |
| C17 | C18 | C7 | C8 | 0.7° | 0.3° |
| C18 | C17 | C16 | C9 | 1.6° | 0.0° |
| C18 | C17 | C16 | H12 | 178.4° | 180.0° |
| C18 | C7 | C1 | C | 54.5° | 60.2° |
| C7 | C18 | C17 | C16 | 0.3° | 0.3° |
| C18 | C7 | C1 | C8 | 178.0° | 180.0° |
| C18 | C7 | C1 | N1 | 175.2° | 180.0° |
| C18 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C18 | C17 | H11 | 179.7° | 179.7° |
| C18 | C7 | C8 | H13 | 179.6° | 180.0° |
| C | C1 | C7 | N1 | 120.7° | 119.8° |
| C | C1 | C7 | C8 | 127.5° | 119.8° |
| C | C1 | N1 | C6 | 146.0° | 138.1° |
| C | C1 | C2 | H7 | 70.6° | 73.4° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C17 | C16 | C9 | H12 | 180.0° | 180.0° |
| C17 | C16 | C9 | C8 | 2.0° | 0.2° |
| C17 | C16 | C9 | N2 | 179.9° | 180.0° |
| C7 | C1 | N1 | C6 | 92.6° | 102.0° |
| C1 | C7 | C8 | C9 | 178.5° | 180.0° |
| C7 | C1 | C2 | H7 | 49.4° | 46.4° |
| C7 | C1 | C | H8 | 61.2° | 60.0° |
| C7 | C1 | C | H9 | 178.9° | 180.0° |
| C7 | C1 | C | H10 | 58.9° | 60.1° |
| C1 | C7 | C8 | H13 | 1.4° | 0.0° |
| N1 | C1 | C7 | C8 | 6.7° | 0.0° |
| C1 | N1 | C6 | O | 3.9° | 0.6° |
| C1 | N1 | C6 | N | 176.8° | 179.4° |
| N1 | C1 | C2 | H7 | 170.4° | 166.6° |
| N1 | C1 | C | H8 | 61.0° | 59.9° |
| N1 | C1 | C | H9 | 58.9° | 60.1° |
| N1 | C1 | C | H10 | 179.0° | 179.9° |
| C7 | C8 | C9 | C16 | 0.9° | 0.2° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 179.3° | 180.0° |
| O | C6 | N1 | N | 179.3° | 180.0° |
| O | C6 | N | H1 | 0.0° | 180.0° |
| O | C6 | N | H2 | 180.0° | 0.0° |
| C6 | O | C3 | H3 | 96.1° | 73.7° |
| C16 | C9 | C8 | N2 | 178.3° | 179.8° |
| C16 | C9 | N2 | C10 | 7.3° | 33.3° |
| C9 | C16 | C17 | H11 | 178.4° | 180.0° |
| C16 | C9 | C8 | H13 | 179.1° | 179.7° |
| C16 | C9 | N2 | H14 | 172.7° | 146.7° |
| N1 | C6 | N | H1 | 179.3° | 0.0° |
| N1 | C6 | N | H2 | 0.7° | 180.0° |
| C6 | N | H1 | H2 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 174.4° | 147.0° |
| C8 | C9 | C16 | H12 | 178.0° | 179.7° |
| C8 | C9 | N2 | H14 | 5.5° | 33.1° |
| C9 | N2 | C10 | H14 | 180.0° | 180.0° |
| C9 | N2 | C10 | O2 | 8.5° | 5.3° |
| C9 | N2 | C10 | C11 | 171.3° | 174.7° |
| N2 | C9 | C16 | H12 | 0.2° | 0.0° |
| N2 | C9 | C8 | H13 | 0.8° | 0.0° |
| N2 | C10 | O2 | C11 | 179.8° | 180.0° |
| N2 | C10 | C11 | C15 | 165.2° | 180.0° |
| N2 | C10 | C11 | N3 | 14.8° | 0.3° |
| O2 | C10 | C11 | C15 | 14.7° | 0.0° |
| O2 | C10 | C11 | N3 | 165.4° | 179.7° |
| O2 | C10 | N2 | H14 | 171.5° | 174.7° |
| C10 | C11 | C15 | N3 | 179.9° | 179.7° |
| C10 | C11 | C15 | N4 | 179.8° | 180.0° |
| C10 | C11 | N3 | C12 | 179.2° | 179.7° |
| C11 | C10 | N2 | H14 | 8.7° | 5.3° |
| C10 | C11 | C15 | H15 | 0.2° | 0.0° |
| C11 | C15 | N4 | H15 | 180.0° | 180.0° |
| C15 | C11 | N3 | C12 | 0.7° | 0.6° |
| C11 | C15 | N4 | C13 | 1.1° | 0.0° |
| N3 | C11 | C15 | N4 | 0.3° | 0.3° |
| C11 | N3 | C12 | C13 | 0.8° | 0.5° |
| N3 | C11 | C15 | H15 | 179.7° | 179.7° |
| C11 | N3 | C12 | H16 | 179.2° | 179.7° |
| C15 | N4 | C13 | C12 | 0.9° | 0.0° |
| C15 | N4 | C13 | O1 | 179.5° | 180.0° |
| N3 | C12 | C13 | N4 | 0.1° | 0.3° |
| N3 | C12 | C13 | H16 | 180.0° | 179.7° |
| N3 | C12 | C13 | O1 | 179.5° | 179.8° |
| N4 | C13 | C12 | O1 | 179.6° | 180.0° |
| N4 | C13 | O1 | C14 | 7.0° | 0.0° |
| C13 | N4 | C15 | H15 | 179.0° | 180.0° |
| N4 | C13 | C12 | H16 | 180.0° | 180.0° |
| C12 | C13 | O1 | C14 | 172.6° | 180.0° |
| C13 | O1 | C14 | F3 | 67.9° | 75.0° |
| O1 | C13 | C12 | H16 | 0.5° | 0.0° |
| C13 | O1 | C14 | H17 | 52.1° | 165.0° |
| C13 | O1 | C14 | H18 | 172.1° | 45.0° |
| O1 | C14 | F3 | H17 | 120.0° | 120.0° |
| O1 | C14 | F3 | H18 | 120.0° | 120.1° |
| O1 | C14 | H17 | H18 | 119.9° | 120.0° |
| F3 | C14 | H17 | H18 | 119.9° | 120.0° |
| H3 | C3 | C2 | H7 | 53.2° | 61.1° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C17 | C16 | H12 | 1.6° | 0.0° |
