FIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C24 | sing | 1.35Å | 1.37Å | |
| C24 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.32Å | Aromatic |
| N13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C27 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.33Å | |
| C11 | C19 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.39Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| N20 | C10 | sing | 1.38Å | 1.33Å | Aromatic |
| N20 | C07 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | N09 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | C03 | sing | 1.51Å | 1.53Å | |
| C05 | S06 | sing | 1.81Å | 1.82Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N02 | C03 | sing | 1.35Å | 1.45Å | |
| N02 | O01 | sing | 1.42Å | 1.40Å | |
| C07 | S06 | sing | 1.76Å | 1.80Å | |
| C07 | N08 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | O04 | doub | 1.21Å | 1.19Å | |
| N09 | N08 | sing | 1.28Å | 1.35Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| N02 | H12 | sing | 0.97Å | 1.00Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C24 | C26 | 120.7° | 119.9° |
| F25 | C24 | C23 | 119.7° | 120.0° |
| C26 | C24 | C23 | 119.6° | 120.1° |
| C24 | C26 | C27 | 120.8° | 120.0° |
| C24 | C26 | H10 | 119.6° | 120.0° |
| C24 | C23 | C22 | 119.4° | 120.0° |
| C24 | C23 | H9 | 120.3° | 120.0° |
| C26 | C27 | C21 | 119.7° | 120.0° |
| C27 | C26 | H10 | 119.6° | 120.0° |
| C26 | C27 | H11 | 120.2° | 120.0° |
| C23 | C22 | C21 | 121.4° | 120.0° |
| C23 | C22 | H8 | 119.3° | 120.0° |
| C22 | C23 | H9 | 120.3° | 120.0° |
| C12 | N13 | C14 | 110.2° | 110.2° |
| N13 | C12 | C11 | 108.9° | 109.7° |
| N13 | C12 | H3 | 125.6° | 125.1° |
| C12 | N13 | H13 | 124.9° | 124.9° |
| N13 | C14 | C15 | 131.3° | 133.2° |
| N13 | C14 | C19 | 108.4° | 107.4° |
| C14 | N13 | H13 | 124.9° | 124.9° |
| C27 | C21 | C22 | 119.2° | 119.9° |
| C27 | C21 | N20 | 124.4° | 120.1° |
| C21 | C27 | H11 | 120.1° | 120.0° |
| C12 | C11 | C19 | 105.9° | 106.6° |
| C12 | C11 | C10 | 125.9° | 126.7° |
| C11 | C12 | H3 | 125.5° | 125.2° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C15 | C14 | C19 | 120.3° | 119.4° |
| C14 | C15 | H4 | 120.1° | 120.1° |
| C15 | C16 | C17 | 119.7° | 120.7° |
| C16 | C15 | H4 | 120.1° | 120.1° |
| C15 | C16 | H5 | 120.1° | 119.6° |
| C14 | C19 | C11 | 106.5° | 106.0° |
| C14 | C19 | C18 | 119.8° | 120.0° |
| C22 | C21 | N20 | 116.4° | 120.0° |
| C21 | C22 | H8 | 119.3° | 120.0° |
| C21 | N20 | C10 | 127.6° | 127.2° |
| C21 | N20 | C07 | 125.3° | 127.3° |
| C19 | C11 | C10 | 127.7° | 126.7° |
| C11 | C19 | C18 | 133.7° | 133.9° |
| C11 | C10 | N20 | 129.5° | 126.5° |
| C11 | C10 | N09 | 122.2° | 126.5° |
| C16 | C17 | C18 | 120.6° | 120.4° |
| C17 | C16 | H5 | 120.2° | 119.7° |
| C16 | C17 | H6 | 119.7° | 119.9° |
| C19 | C18 | C17 | 119.9° | 119.6° |
| C19 | C18 | H7 | 120.1° | 120.1° |
| C10 | N20 | C07 | 106.9° | 105.5° |
| N20 | C10 | N09 | 107.9° | 107.0° |
| N20 | C07 | S06 | 125.1° | 126.4° |
| N20 | C07 | N08 | 110.7° | 107.3° |
| C10 | N09 | N08 | 109.3° | 110.1° |
| C03 | C05 | S06 | 111.4° | 109.5° |
| C05 | C03 | N02 | 119.3° | 120.0° |
| C05 | C03 | O04 | 121.4° | 120.0° |
| C03 | C05 | H1 | 109.0° | 109.5° |
| C03 | C05 | H2 | 109.0° | 109.5° |
| C05 | S06 | C07 | 102.5° | 100.0° |
| S06 | C05 | H1 | 109.0° | 109.5° |
| S06 | C05 | H2 | 109.0° | 109.5° |
| C18 | C17 | H6 | 119.7° | 119.8° |
| C17 | C18 | H7 | 120.1° | 120.2° |
| C03 | N02 | O01 | 118.5° | 120.0° |
| N02 | C03 | O04 | 119.4° | 120.0° |
| C03 | N02 | H12 | 120.7° | 120.0° |
| O01 | N02 | H12 | 120.7° | 120.0° |
| N02 | O01 | H14 | 109.5° | 114.0° |
| S06 | C07 | N08 | 124.1° | 126.4° |
| C07 | N08 | N09 | 105.1° | 110.1° |
| H1 | C05 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C24 | C26 | C23 | 179.9° | 179.8° |
| F25 | C24 | C26 | C27 | 179.7° | 180.0° |
| F25 | C24 | C23 | C22 | 180.0° | 179.7° |
| F25 | C24 | C23 | H9 | 0.0° | 0.2° |
| F25 | C24 | C26 | H10 | 0.3° | 0.2° |
| C24 | C26 | C27 | H10 | 180.0° | 179.8° |
| C26 | C24 | C23 | C22 | 0.2° | 0.1° |
| C24 | C26 | C27 | C21 | 0.5° | 0.5° |
| C26 | C24 | C23 | H9 | 179.8° | 180.0° |
| C24 | C26 | C27 | H11 | 179.4° | 180.0° |
| C23 | C24 | C26 | C27 | 0.1° | 0.2° |
| C24 | C23 | C22 | H9 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C24 | C23 | C22 | H8 | 179.9° | 180.0° |
| C23 | C24 | C26 | H10 | 179.9° | 180.0° |
| C26 | C27 | C21 | H11 | 180.0° | 179.5° |
| C26 | C27 | C21 | C22 | 0.6° | 0.6° |
| C26 | C27 | C21 | N20 | 179.3° | 179.8° |
| C23 | C22 | C21 | C27 | 0.3° | 0.3° |
| C23 | C22 | C21 | H8 | 180.0° | 180.0° |
| C23 | C22 | C21 | N20 | 179.6° | 179.9° |
| C12 | N13 | C14 | H13 | 180.0° | 179.7° |
| N13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 180.0° | 179.9° |
| C12 | N13 | C14 | C19 | 0.1° | 0.4° |
| N13 | C12 | C11 | C19 | 2.8° | 0.1° |
| N13 | C12 | C11 | C10 | 175.8° | 179.7° |
| C14 | N13 | C12 | C11 | 1.9° | 0.2° |
| N13 | C14 | C15 | C19 | 179.9° | 179.4° |
| N13 | C14 | C15 | C16 | 179.9° | 179.5° |
| N13 | C14 | C19 | C11 | 1.6° | 0.5° |
| N13 | C14 | C19 | C18 | 179.8° | 179.6° |
| C14 | N13 | C12 | H3 | 178.1° | 179.7° |
| N13 | C14 | C15 | H4 | 0.1° | 0.6° |
| C27 | C21 | C22 | N20 | 179.9° | 179.7° |
| C27 | C21 | N20 | C10 | 75.6° | 65.3° |
| C27 | C21 | N20 | C07 | 110.9° | 114.2° |
| C27 | C21 | C22 | H8 | 179.7° | 179.7° |
| C21 | C27 | C26 | H10 | 179.5° | 179.7° |
| C12 | C11 | C19 | C14 | 2.7° | 0.3° |
| C12 | C11 | C19 | C10 | 172.8° | 179.7° |
| C12 | C11 | C19 | C18 | 179.1° | 179.8° |
| C12 | C11 | C10 | N20 | 31.6° | 0.7° |
| C12 | C11 | C10 | N09 | 140.7° | 179.6° |
| C11 | C12 | N13 | H13 | 178.1° | 179.9° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C19 | C11 | 178.3° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.1° |
| C14 | C15 | C16 | H5 | 179.7° | 180.0° |
| C15 | C14 | N13 | H13 | 0.0° | 0.4° |
| C16 | C15 | C14 | C19 | 0.0° | 0.1° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H6 | 179.7° | 179.9° |
| C14 | C19 | C11 | C18 | 178.2° | 179.9° |
| C14 | C19 | C11 | C10 | 175.5° | 180.0° |
| C14 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C19 | C18 | H7 | 179.8° | 179.9° |
| C19 | C14 | N13 | H13 | 179.9° | 179.8° |
| C22 | C21 | N20 | C10 | 104.3° | 115.0° |
| C22 | C21 | N20 | C07 | 69.2° | 65.5° |
| C21 | C22 | C23 | H9 | 179.9° | 179.9° |
| C22 | C21 | C27 | H11 | 179.4° | 180.0° |
| C21 | N20 | C10 | C11 | 9.1° | 0.3° |
| C21 | N20 | C10 | C07 | 174.5° | 179.5° |
| C21 | N20 | C10 | N09 | 177.8° | 180.0° |
| C21 | N20 | C07 | S06 | 5.2° | 0.3° |
| C21 | N20 | C07 | N08 | 177.6° | 180.0° |
| N20 | C21 | C22 | H8 | 0.4° | 0.0° |
| N20 | C21 | C27 | H11 | 0.7° | 0.3° |
| C19 | C11 | C10 | N20 | 156.9° | 179.7° |
| C19 | C11 | C10 | N09 | 30.7° | 0.0° |
| C11 | C19 | C18 | C17 | 177.8° | 179.9° |
| C19 | C11 | C12 | H3 | 177.2° | 180.0° |
| C11 | C19 | C18 | H7 | 2.2° | 0.1° |
| C10 | C11 | C19 | C18 | 6.2° | 0.1° |
| C11 | C10 | N20 | N09 | 173.2° | 179.7° |
| C11 | C10 | N20 | C07 | 176.5° | 179.9° |
| C11 | C10 | N09 | N08 | 176.3° | 180.0° |
| C10 | C11 | C12 | H3 | 4.2° | 0.4° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | H4 | 179.7° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C10 | N20 | C07 | S06 | 179.9° | 179.9° |
| C10 | N20 | C07 | N08 | 2.9° | 0.5° |
| N20 | C10 | N09 | N08 | 2.5° | 0.3° |
| C07 | N20 | C10 | N09 | 3.3° | 0.5° |
| N20 | C07 | S06 | C05 | 60.0° | 179.7° |
| N20 | C07 | S06 | N08 | 176.8° | 179.6° |
| N20 | C07 | N08 | N09 | 1.4° | 0.3° |
| C10 | N09 | N08 | C07 | 0.7° | 0.0° |
| C03 | C05 | S06 | H1 | 120.3° | 120.0° |
| C03 | C05 | S06 | H2 | 120.3° | 120.0° |
| C05 | C03 | N02 | O04 | 179.9° | 179.7° |
| C05 | C03 | N02 | O01 | 178.9° | 179.7° |
| C03 | C05 | S06 | C07 | 100.7° | 180.0° |
| C03 | C05 | H1 | H2 | 119.1° | 120.0° |
| C05 | C03 | N02 | H12 | 1.1° | 0.3° |
| S06 | C05 | C03 | N02 | 146.6° | 179.7° |
| C05 | S06 | C07 | N08 | 116.8° | 0.1° |
| S06 | C05 | C03 | O04 | 33.2° | 0.0° |
| S06 | C05 | H1 | H2 | 119.1° | 120.0° |
| C18 | C17 | C16 | H5 | 179.7° | 180.0° |
| C03 | N02 | O01 | H12 | 180.0° | 180.0° |
| N02 | C03 | C05 | H1 | 26.3° | 59.7° |
| N02 | C03 | C05 | H2 | 93.1° | 60.3° |
| C03 | N02 | O01 | H14 | 0.4° | 180.0° |
| O01 | N02 | C03 | O04 | 1.0° | 0.0° |
| S06 | C07 | N08 | N09 | 178.6° | 180.0° |
| C07 | S06 | C05 | H1 | 139.0° | 60.0° |
| C07 | S06 | C05 | H2 | 19.6° | 60.0° |
| O04 | C03 | C05 | H1 | 153.5° | 120.0° |
| O04 | C03 | C05 | H2 | 87.1° | 120.0° |
| O04 | C03 | N02 | H12 | 179.0° | 180.0° |
| H3 | C12 | N13 | H13 | 1.9° | 0.0° |
| H4 | C15 | C16 | H5 | 0.3° | 0.0° |
| H5 | C16 | C17 | H6 | 0.3° | 0.1° |
| H6 | C17 | C18 | H7 | 0.0° | 0.1° |
| H8 | C22 | C23 | H9 | 0.1° | 0.1° |
| H10 | C26 | C27 | H11 | 0.6° | 0.2° |
| H12 | N02 | O01 | H14 | 179.6° | 0.0° |
