XSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| F3 | C16 | sing | 1.35Å | 1.36Å | |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| O4 | P1 | doub | 1.48Å | 1.51Å | |
| F2 | C10 | sing | 1.40Å | 1.36Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | F1 | sing | 1.40Å | 1.36Å | |
| O5 | P1 | sing | 1.61Å | 1.51Å | |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| P1 | C8 | sing | 1.81Å | 1.81Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| O5 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 118.6° | 120.0° |
| C15 | C14 | C13 | 120.4° | 120.1° |
| C15 | C14 | H1 | 119.8° | 120.0° |
| C14 | C15 | H2 | 120.7° | 120.0° |
| C15 | C16 | F3 | 118.0° | 120.0° |
| C15 | C16 | C11 | 123.1° | 120.0° |
| C16 | C15 | H2 | 120.7° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C13 | C14 | H1 | 119.8° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| F3 | C16 | C11 | 118.9° | 120.0° |
| C16 | C11 | C12 | 117.1° | 119.9° |
| C16 | C11 | C10 | 122.2° | 120.1° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C13 | C12 | H4 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C11 | C12 | H4 | 119.6° | 119.9° |
| C11 | C10 | F2 | 110.3° | 109.5° |
| C11 | C10 | C9 | 110.4° | 109.5° |
| C11 | C10 | F1 | 110.5° | 109.5° |
| O4 | P1 | O5 | 109.9° | 109.5° |
| O4 | P1 | O3 | 111.2° | 109.5° |
| O4 | P1 | C8 | 108.2° | 109.5° |
| F2 | C10 | C9 | 109.5° | 109.4° |
| F2 | C10 | F1 | 105.8° | 109.5° |
| C9 | C10 | F1 | 110.2° | 109.5° |
| C10 | C9 | N1 | 112.6° | 109.5° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H10 | 108.7° | 109.5° |
| O5 | P1 | O3 | 111.6° | 109.5° |
| O5 | P1 | C8 | 109.0° | 109.5° |
| P1 | O5 | H15 | 109.5° | 114.0° |
| C9 | N1 | C1 | 123.2° | 120.0° |
| C9 | N1 | H7 | 118.4° | 120.0° |
| N1 | C9 | H9 | 108.7° | 109.4° |
| N1 | C9 | H10 | 108.7° | 109.5° |
| O3 | P1 | C8 | 106.9° | 109.5° |
| P1 | O3 | H14 | 109.5° | 114.0° |
| P1 | C8 | C7 | 120.5° | 120.0° |
| P1 | C8 | C3 | 120.6° | 120.0° |
| N1 | C1 | O1 | 123.9° | 120.0° |
| N1 | C1 | C2 | 116.9° | 120.0° |
| C1 | N1 | H7 | 118.4° | 120.1° |
| C7 | C8 | C3 | 118.9° | 119.9° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C8 | C7 | H11 | 119.8° | 119.9° |
| C8 | C3 | O2 | 116.7° | 120.0° |
| C8 | C3 | C4 | 120.3° | 119.9° |
| C7 | C6 | C5 | 120.2° | 120.1° |
| C6 | C7 | H11 | 119.8° | 120.0° |
| C7 | C6 | H12 | 119.9° | 120.0° |
| O1 | C1 | C2 | 119.1° | 120.0° |
| C1 | C2 | O2 | 112.9° | 109.5° |
| C1 | C2 | H5 | 108.6° | 109.4° |
| C1 | C2 | H6 | 108.6° | 109.5° |
| C3 | O2 | C2 | 118.8° | 116.9° |
| O2 | C3 | C4 | 123.0° | 120.1° |
| O2 | C2 | H5 | 108.6° | 109.5° |
| O2 | C2 | H6 | 108.6° | 109.5° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H8 | 120.2° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.1° |
| C5 | C6 | H12 | 119.9° | 119.9° |
| C6 | C5 | H13 | 119.7° | 120.0° |
| C5 | C4 | H8 | 120.2° | 120.1° |
| C4 | C5 | H13 | 119.7° | 120.0° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | F3 | 179.6° | 180.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| C15 | C14 | C13 | H3 | 179.9° | 179.7° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | F3 | C11 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.4° | 0.3° |
| C15 | C16 | C11 | C10 | 179.9° | 180.0° |
| C16 | C15 | C14 | H1 | 179.8° | 179.8° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.5° |
| C13 | C14 | C15 | H2 | 179.8° | 179.9° |
| C14 | C13 | C12 | H4 | 179.8° | 179.9° |
| F3 | C16 | C11 | C12 | 179.6° | 179.7° |
| F3 | C16 | C11 | C10 | 0.1° | 0.0° |
| F3 | C16 | C15 | H2 | 0.4° | 0.1° |
| C16 | C11 | C12 | C13 | 0.3° | 0.6° |
| C16 | C11 | C12 | C10 | 179.7° | 179.6° |
| C16 | C11 | C10 | F2 | 44.2° | 60.0° |
| C16 | C11 | C10 | C9 | 77.0° | 180.0° |
| C16 | C11 | C10 | F1 | 160.8° | 60.0° |
| C11 | C16 | C15 | H2 | 179.7° | 180.0° |
| C16 | C11 | C12 | H4 | 179.7° | 180.0° |
| C13 | C12 | C11 | H4 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 180.0° | 179.8° |
| C12 | C13 | C14 | H1 | 179.8° | 180.0° |
| C12 | C11 | C10 | F2 | 136.1° | 120.3° |
| C12 | C11 | C10 | C9 | 102.7° | 0.3° |
| C12 | C11 | C10 | F1 | 19.5° | 119.7° |
| C11 | C12 | C13 | H3 | 179.8° | 179.4° |
| C11 | C10 | F2 | C9 | 121.7° | 120.0° |
| C11 | C10 | F2 | F1 | 119.5° | 120.0° |
| C11 | C10 | C9 | F1 | 122.4° | 120.0° |
| C11 | C10 | C9 | N1 | 172.7° | 180.0° |
| C10 | C11 | C12 | H4 | 0.0° | 0.4° |
| C11 | C10 | C9 | H9 | 52.3° | 60.0° |
| C11 | C10 | C9 | H10 | 66.8° | 60.0° |
| O4 | P1 | O5 | O3 | 123.8° | 120.0° |
| O4 | P1 | O5 | C8 | 118.4° | 120.0° |
| O4 | P1 | O3 | C8 | 117.8° | 120.0° |
| O4 | P1 | C8 | C7 | 10.2° | 150.1° |
| O4 | P1 | C8 | C3 | 171.4° | 30.0° |
| O4 | P1 | O3 | H14 | 0.0° | 60.1° |
| O4 | P1 | O5 | H15 | 0.0° | 180.0° |
| F2 | C10 | C9 | F1 | 116.0° | 120.0° |
| F2 | C10 | C9 | N1 | 51.1° | 60.0° |
| F2 | C10 | C9 | H9 | 69.3° | 60.0° |
| F2 | C10 | C9 | H10 | 171.6° | 180.0° |
| C10 | C9 | N1 | H9 | 120.5° | 120.0° |
| C10 | C9 | N1 | H10 | 120.5° | 120.0° |
| C10 | C9 | N1 | C1 | 94.6° | 180.0° |
| C10 | C9 | N1 | H7 | 85.4° | 0.0° |
| C10 | C9 | H9 | H10 | 118.6° | 120.0° |
| F1 | C10 | C9 | N1 | 64.8° | 60.0° |
| F1 | C10 | C9 | H9 | 174.7° | 180.0° |
| F1 | C10 | C9 | H10 | 55.6° | 60.0° |
| O5 | P1 | O3 | C8 | 119.1° | 120.0° |
| O5 | P1 | C8 | C7 | 129.7° | 30.0° |
| O5 | P1 | C8 | C3 | 52.0° | 150.0° |
| O5 | P1 | O3 | H14 | 123.1° | 60.0° |
| C9 | N1 | C1 | H7 | 180.0° | 179.9° |
| C9 | N1 | C1 | O1 | 8.7° | 0.1° |
| C9 | N1 | C1 | C2 | 169.4° | 180.0° |
| N1 | C9 | H9 | H10 | 118.6° | 120.0° |
| O3 | P1 | C8 | C7 | 109.6° | 90.0° |
| O3 | P1 | C8 | C3 | 68.8° | 90.0° |
| O3 | P1 | O5 | H15 | 123.8° | 60.0° |
| P1 | C8 | C7 | C3 | 178.4° | 179.9° |
| P1 | C8 | C7 | C6 | 179.3° | 180.0° |
| P1 | C8 | C3 | O2 | 1.2° | 0.3° |
| P1 | C8 | C3 | C4 | 179.1° | 180.0° |
| P1 | C8 | C7 | H11 | 0.7° | 0.0° |
| C8 | P1 | O3 | H14 | 117.8° | 180.0° |
| C8 | P1 | O5 | H15 | 118.4° | 60.0° |
| N1 | C1 | O1 | C2 | 178.1° | 179.9° |
| N1 | C1 | C2 | O2 | 34.1° | 179.9° |
| N1 | C1 | C2 | H5 | 86.5° | 60.1° |
| N1 | C1 | C2 | H6 | 154.5° | 60.0° |
| C1 | N1 | C9 | H9 | 144.9° | 60.1° |
| C1 | N1 | C9 | H10 | 25.9° | 59.9° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C7 | C8 | C3 | O2 | 179.6° | 179.7° |
| C7 | C8 | C3 | C4 | 0.7° | 0.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | H12 | 179.4° | 180.0° |
| C3 | C8 | C7 | C6 | 0.9° | 0.0° |
| C8 | C3 | O2 | C4 | 179.8° | 179.7° |
| C8 | C3 | O2 | C2 | 140.6° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.1° |
| C8 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | H11 | 179.0° | 180.0° |
| C7 | C6 | C5 | H12 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H13 | 179.9° | 180.0° |
| O1 | C1 | C2 | O2 | 147.7° | 0.0° |
| O1 | C1 | C2 | H5 | 91.7° | 120.0° |
| O1 | C1 | C2 | H6 | 27.3° | 120.0° |
| O1 | C1 | N1 | H7 | 171.3° | 180.0° |
| C1 | C2 | O2 | C3 | 63.4° | 179.9° |
| C1 | C2 | O2 | H5 | 120.5° | 120.0° |
| C1 | C2 | O2 | H6 | 120.5° | 120.0° |
| C1 | C2 | H5 | H6 | 118.4° | 120.0° |
| C2 | C1 | N1 | H7 | 10.6° | 0.1° |
| O2 | C3 | C4 | C5 | 179.8° | 179.7° |
| C3 | O2 | C2 | H5 | 176.1° | 60.0° |
| C3 | O2 | C2 | H6 | 57.1° | 60.1° |
| O2 | C3 | C4 | H8 | 0.2° | 0.3° |
| C2 | O2 | C3 | C4 | 39.1° | 0.0° |
| O2 | C2 | H5 | H6 | 118.4° | 120.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | H13 | 179.7° | 180.0° |
| C6 | C5 | C4 | H13 | 180.0° | 179.9° |
| C6 | C5 | C4 | H8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H11 | 179.4° | 180.0° |
| C4 | C5 | C6 | H12 | 180.0° | 180.0° |
| H1 | C14 | C15 | H2 | 0.2° | 0.3° |
| H1 | C14 | C13 | H3 | 0.2° | 0.1° |
| H3 | C13 | C12 | H4 | 0.2° | 0.0° |
| H7 | N1 | C9 | H9 | 35.1° | 120.0° |
| H7 | N1 | C9 | H10 | 154.1° | 120.0° |
| H8 | C4 | C5 | H13 | 0.4° | 0.1° |
| H11 | C7 | C6 | H12 | 0.6° | 0.0° |
| H12 | C6 | C5 | H13 | 0.0° | 0.1° |
