94C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C5 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
| C2 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| F29 | C28 | sing | 1.35Å | 1.34Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.45Å | |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.42Å | |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | N8 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.73Å | |
| N8 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C16 | N11 | sing | 1.47Å | 1.45Å | |
| N11 | C12 | sing | 1.35Å | 1.38Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C12 | O15 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N4 | C3 | 115.2° | 120.5° |
| N4 | C5 | N6 | 128.0° | 122.9° |
| N4 | C5 | H6 | 116.0° | 118.6° |
| N4 | C3 | C2 | 119.9° | 121.9° |
| N4 | C3 | C18 | 121.5° | 118.8° |
| F1 | C2 | C3 | 118.4° | 120.3° |
| F1 | C2 | C22 | 118.7° | 120.4° |
| C5 | N6 | C7 | 116.5° | 121.5° |
| N6 | C5 | H6 | 116.0° | 118.5° |
| C2 | C3 | C18 | 118.6° | 119.4° |
| C3 | C2 | C22 | 122.9° | 119.4° |
| C3 | C18 | C7 | 118.8° | 118.1° |
| C3 | C18 | C19 | 119.1° | 120.0° |
| C2 | C22 | C23 | 120.6° | 119.7° |
| C2 | C22 | C20 | 117.7° | 120.6° |
| N6 | C7 | C18 | 120.0° | 118.3° |
| N6 | C7 | N8 | 118.6° | 120.8° |
| F29 | C28 | C27 | 118.1° | 120.1° |
| F29 | C28 | C23 | 120.5° | 120.1° |
| C28 | C27 | C26 | 120.1° | 120.1° |
| C27 | C28 | C23 | 121.4° | 119.8° |
| C28 | C27 | H4 | 120.0° | 119.9° |
| C27 | C26 | C25 | 119.2° | 120.3° |
| C27 | C26 | H2 | 120.4° | 119.8° |
| C26 | C27 | H4 | 120.0° | 120.0° |
| C28 | C23 | C22 | 123.2° | 120.1° |
| C28 | C23 | C24 | 117.9° | 119.8° |
| C26 | C25 | C24 | 120.2° | 120.2° |
| C26 | C25 | H1 | 119.9° | 120.0° |
| C25 | C26 | H2 | 120.4° | 119.9° |
| C22 | C23 | C24 | 119.0° | 120.1° |
| C23 | C22 | C20 | 121.7° | 119.8° |
| C23 | C24 | C25 | 121.2° | 119.9° |
| C23 | C24 | H3 | 119.4° | 120.1° |
| C24 | C25 | H1 | 119.9° | 119.9° |
| C25 | C24 | H3 | 119.4° | 120.1° |
| C22 | C20 | C19 | 120.5° | 120.8° |
| C22 | C20 | CL | 120.3° | 119.6° |
| C18 | C7 | N8 | 121.4° | 120.9° |
| C7 | C18 | C19 | 122.1° | 121.9° |
| C7 | N8 | C17 | 112.4° | 111.1° |
| C7 | N8 | C9 | 111.6° | 111.0° |
| C18 | C19 | C20 | 121.2° | 119.9° |
| C18 | C19 | H5 | 119.4° | 120.1° |
| N8 | C17 | C16 | 110.3° | 109.4° |
| C17 | N8 | C9 | 115.1° | 111.2° |
| N8 | C17 | H14 | 109.3° | 109.5° |
| N8 | C17 | H15 | 109.3° | 109.5° |
| C17 | C16 | N11 | 110.3° | 108.5° |
| C16 | C17 | H14 | 109.2° | 109.5° |
| C16 | C17 | H15 | 109.3° | 109.5° |
| C17 | C16 | H18 | 109.3° | 109.7° |
| C17 | C16 | H19 | 109.2° | 109.7° |
| C19 | C20 | CL | 119.2° | 119.6° |
| C20 | C19 | H5 | 119.4° | 120.1° |
| N8 | C9 | C10 | 112.5° | 109.4° |
| N8 | C9 | H12 | 108.7° | 109.5° |
| N8 | C9 | H13 | 108.7° | 109.5° |
| C9 | C10 | N11 | 112.2° | 108.5° |
| C10 | C9 | H12 | 108.7° | 109.5° |
| C10 | C9 | H13 | 108.7° | 109.5° |
| C9 | C10 | H16 | 108.8° | 109.6° |
| C9 | C10 | H17 | 108.8° | 109.6° |
| C10 | N11 | C16 | 117.8° | 118.3° |
| C10 | N11 | C12 | 117.7° | 120.8° |
| N11 | C10 | H16 | 108.8° | 109.7° |
| N11 | C10 | H17 | 108.8° | 109.6° |
| C16 | N11 | C12 | 124.0° | 120.9° |
| N11 | C16 | H18 | 109.2° | 109.6° |
| N11 | C16 | H19 | 109.3° | 109.6° |
| N11 | C12 | C13 | 115.0° | 120.0° |
| N11 | C12 | O15 | 124.1° | 120.0° |
| C13 | C12 | O15 | 121.0° | 120.0° |
| C12 | C13 | C14 | 112.4° | 109.5° |
| C12 | C13 | H10 | 108.7° | 109.4° |
| C12 | C13 | H11 | 108.7° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.4° | 109.4° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C14 | C13 | H10 | 108.7° | 109.5° |
| C14 | C13 | H11 | 108.7° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.8° |
| H18 | C16 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | N6 | H6 | 180.0° | 180.0° |
| C5 | N4 | C3 | C2 | 179.9° | 179.9° |
| C5 | N4 | C3 | C18 | 0.1° | 0.0° |
| N4 | C5 | N6 | C7 | 0.1° | 0.0° |
| N4 | C3 | C2 | F1 | 0.4° | 0.1° |
| C3 | N4 | C5 | N6 | 0.0° | 0.0° |
| N4 | C3 | C2 | C18 | 179.8° | 180.0° |
| N4 | C3 | C2 | C22 | 179.9° | 180.0° |
| N4 | C3 | C18 | C7 | 0.4° | 0.0° |
| N4 | C3 | C18 | C19 | 179.8° | 180.0° |
| C3 | N4 | C5 | H6 | 180.0° | 180.0° |
| F1 | C2 | C3 | C22 | 179.7° | 179.9° |
| F1 | C2 | C3 | C18 | 179.8° | 180.0° |
| F1 | C2 | C22 | C23 | 1.1° | 0.2° |
| F1 | C2 | C22 | C20 | 179.9° | 179.7° |
| C5 | N6 | C7 | C18 | 0.4° | 0.0° |
| C5 | N6 | C7 | N8 | 180.0° | 180.0° |
| C3 | C2 | C22 | C23 | 179.2° | 179.7° |
| C3 | C2 | C22 | C20 | 0.2° | 0.2° |
| C2 | C3 | C18 | C7 | 179.9° | 180.0° |
| C2 | C3 | C18 | C19 | 0.0° | 0.0° |
| C18 | C3 | C2 | C22 | 0.1° | 0.1° |
| C3 | C18 | C7 | N6 | 0.5° | 0.0° |
| C3 | C18 | C7 | C19 | 179.9° | 180.0° |
| C3 | C18 | C7 | N8 | 179.8° | 180.0° |
| C3 | C18 | C19 | C20 | 0.0° | 0.2° |
| C3 | C18 | C19 | H5 | 180.0° | 179.9° |
| C2 | C22 | C23 | C28 | 100.1° | 89.1° |
| C2 | C22 | C23 | C20 | 178.9° | 179.6° |
| C2 | C22 | C23 | C24 | 79.9° | 90.5° |
| C2 | C22 | C20 | C19 | 0.2° | 0.4° |
| C2 | C22 | C20 | CL | 179.9° | 180.0° |
| N6 | C7 | C18 | N8 | 179.6° | 180.0° |
| N6 | C7 | C18 | C19 | 179.6° | 180.0° |
| N6 | C7 | N8 | C17 | 4.0° | 62.1° |
| N6 | C7 | N8 | C9 | 127.0° | 62.2° |
| C7 | N6 | C5 | H6 | 179.9° | 180.0° |
| F29 | C28 | C27 | C23 | 180.0° | 179.8° |
| F29 | C28 | C27 | C26 | 180.0° | 180.0° |
| F29 | C28 | C23 | C22 | 0.1° | 0.2° |
| F29 | C28 | C23 | C24 | 179.9° | 179.7° |
| F29 | C28 | C27 | H4 | 0.0° | 0.2° |
| C28 | C27 | C26 | H4 | 180.0° | 179.7° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C28 | C23 | C22 | 179.9° | 180.0° |
| C27 | C28 | C23 | C24 | 0.1° | 0.5° |
| C28 | C27 | C26 | H2 | 179.9° | 180.0° |
| C26 | C27 | C28 | C23 | 0.0° | 0.2° |
| C27 | C26 | C25 | H2 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.0° |
| C27 | C26 | C25 | H1 | 179.8° | 179.7° |
| C28 | C23 | C22 | C24 | 180.0° | 179.6° |
| C28 | C23 | C24 | C25 | 0.1° | 0.5° |
| C28 | C23 | C22 | C20 | 81.0° | 90.5° |
| C28 | C23 | C24 | H3 | 179.9° | 179.5° |
| C23 | C28 | C27 | H4 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.2° |
| C26 | C25 | C24 | H1 | 180.0° | 179.8° |
| C26 | C25 | C24 | H3 | 179.9° | 179.7° |
| C25 | C26 | C27 | H4 | 179.9° | 179.7° |
| C22 | C23 | C24 | C25 | 179.9° | 180.0° |
| C23 | C22 | C20 | C19 | 179.2° | 180.0° |
| C23 | C22 | C20 | CL | 0.9° | 0.4° |
| C22 | C23 | C24 | H3 | 0.1° | 0.1° |
| C23 | C24 | C25 | H3 | 180.0° | 180.0° |
| C24 | C23 | C22 | C20 | 99.0° | 90.0° |
| C23 | C24 | C25 | H1 | 179.9° | 180.0° |
| C24 | C25 | C26 | H2 | 179.8° | 180.0° |
| C22 | C20 | C19 | C18 | 0.1° | 0.5° |
| C22 | C20 | C19 | CL | 179.9° | 179.5° |
| C22 | C20 | C19 | H5 | 179.8° | 179.8° |
| C18 | C7 | N8 | C17 | 175.6° | 117.9° |
| C7 | C18 | C19 | C20 | 179.9° | 179.8° |
| C18 | C7 | N8 | C9 | 53.4° | 117.8° |
| C7 | C18 | C19 | H5 | 0.1° | 0.1° |
| N8 | C7 | C18 | C19 | 0.0° | 0.0° |
| C7 | N8 | C17 | C9 | 129.2° | 124.2° |
| C7 | N8 | C17 | C16 | 178.9° | 172.7° |
| C7 | N8 | C9 | C10 | 130.9° | 172.7° |
| C7 | N8 | C9 | H12 | 10.5° | 52.7° |
| C7 | N8 | C9 | H13 | 108.6° | 67.3° |
| C7 | N8 | C17 | H14 | 58.7° | 67.2° |
| C7 | N8 | C17 | H15 | 61.0° | 52.8° |
| C18 | C19 | C20 | H5 | 180.0° | 179.7° |
| C18 | C19 | C20 | CL | 180.0° | 180.0° |
| N8 | C17 | C16 | H14 | 120.1° | 120.0° |
| N8 | C17 | C16 | H15 | 120.1° | 119.9° |
| C17 | N8 | C9 | C10 | 1.4° | 63.1° |
| N8 | C17 | C16 | N11 | 54.6° | 53.9° |
| C17 | N8 | C9 | H12 | 119.1° | 176.9° |
| C17 | N8 | C9 | H13 | 121.8° | 56.9° |
| N8 | C17 | H14 | H15 | 119.6° | 120.0° |
| N8 | C17 | C16 | H18 | 65.5° | 65.8° |
| N8 | C17 | C16 | H19 | 174.8° | 173.6° |
| C16 | C17 | N8 | C9 | 52.0° | 63.1° |
| C17 | C16 | N11 | C10 | 6.5° | 51.2° |
| C17 | C16 | N11 | H18 | 120.1° | 119.7° |
| C17 | C16 | N11 | H19 | 120.1° | 119.7° |
| C17 | C16 | N11 | C12 | 165.1° | 128.8° |
| C16 | C17 | H14 | H15 | 119.6° | 120.0° |
| C17 | C16 | H18 | H19 | 119.6° | 120.5° |
| CL | C20 | C19 | H5 | 0.1° | 0.3° |
| N8 | C9 | C10 | H12 | 120.4° | 120.0° |
| N8 | C9 | C10 | H13 | 120.4° | 120.0° |
| N8 | C9 | C10 | N11 | 46.5° | 53.8° |
| N8 | C9 | H12 | H13 | 118.6° | 120.1° |
| C9 | N8 | C17 | H14 | 172.1° | 56.9° |
| C9 | N8 | C17 | H15 | 68.2° | 176.9° |
| N8 | C9 | C10 | H16 | 73.9° | 173.6° |
| N8 | C9 | C10 | H17 | 167.0° | 65.9° |
| C9 | C10 | N11 | H16 | 120.4° | 119.7° |
| C9 | C10 | N11 | H17 | 120.4° | 119.6° |
| C9 | C10 | N11 | C16 | 43.8° | 51.1° |
| C9 | C10 | N11 | C12 | 144.0° | 128.8° |
| C10 | C9 | H12 | H13 | 118.6° | 120.0° |
| C9 | C10 | H16 | H17 | 118.8° | 120.4° |
| C10 | N11 | C16 | C12 | 171.6° | 180.0° |
| C10 | N11 | C12 | C13 | 168.7° | 180.0° |
| C10 | N11 | C12 | O15 | 11.5° | 0.1° |
| N11 | C10 | C9 | H12 | 167.0° | 173.8° |
| N11 | C10 | C9 | H13 | 73.9° | 66.2° |
| N11 | C10 | H16 | H17 | 118.8° | 120.6° |
| C10 | N11 | C16 | H18 | 113.6° | 68.6° |
| C10 | N11 | C16 | H19 | 126.7° | 170.9° |
| C16 | N11 | C12 | C13 | 2.9° | 0.1° |
| C16 | N11 | C12 | O15 | 176.9° | 180.0° |
| N11 | C16 | C17 | H14 | 174.8° | 66.2° |
| N11 | C16 | C17 | H15 | 65.5° | 173.8° |
| C16 | N11 | C10 | H16 | 76.5° | 170.9° |
| C16 | N11 | C10 | H17 | 164.3° | 68.5° |
| N11 | C16 | H18 | H19 | 119.6° | 120.4° |
| N11 | C12 | C13 | O15 | 179.8° | 179.9° |
| N11 | C12 | C13 | C14 | 139.1° | 180.0° |
| N11 | C12 | C13 | H10 | 100.5° | 60.0° |
| N11 | C12 | C13 | H11 | 18.7° | 59.9° |
| C12 | N11 | C10 | H16 | 95.6° | 9.1° |
| C12 | N11 | C10 | H17 | 23.6° | 111.5° |
| C12 | N11 | C16 | H18 | 74.8° | 111.5° |
| C12 | N11 | C16 | H19 | 45.0° | 9.1° |
| C12 | C13 | C14 | H10 | 120.4° | 120.0° |
| C12 | C13 | C14 | H11 | 120.4° | 120.1° |
| C12 | C13 | C14 | H7 | 180.0° | 60.0° |
| C12 | C13 | C14 | H8 | 60.0° | 60.0° |
| C12 | C13 | C14 | H9 | 60.0° | 180.0° |
| C12 | C13 | H10 | H11 | 118.7° | 120.0° |
| O15 | C12 | C13 | C14 | 41.1° | 0.1° |
| O15 | C12 | C13 | H10 | 79.3° | 120.1° |
| O15 | C12 | C13 | H11 | 161.5° | 120.0° |
| C13 | C14 | H7 | H8 | 120.0° | 119.9° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C14 | C13 | H10 | H11 | 118.6° | 120.0° |
| H1 | C25 | C26 | H2 | 0.2° | 0.3° |
| H1 | C25 | C24 | H3 | 0.1° | 0.0° |
| H2 | C26 | C27 | H4 | 0.1° | 0.3° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H7 | C14 | C13 | H10 | 59.5° | 60.0° |
| H7 | C14 | C13 | H11 | 59.6° | 180.0° |
| H8 | C14 | C13 | H10 | 179.6° | 180.0° |
| H8 | C14 | C13 | H11 | 60.4° | 60.1° |
| H9 | C14 | C13 | H10 | 60.4° | 60.0° |
| H9 | C14 | C13 | H11 | 179.6° | 60.0° |
| H12 | C9 | C10 | H16 | 46.6° | 66.4° |
| H12 | C9 | C10 | H17 | 72.6° | 54.1° |
| H13 | C9 | C10 | H16 | 165.7° | 53.5° |
| H13 | C9 | C10 | H17 | 46.5° | 174.1° |
| H14 | C17 | C16 | H18 | 54.6° | 174.1° |
| H14 | C17 | C16 | H19 | 65.1° | 53.5° |
| H15 | C17 | C16 | H18 | 174.3° | 54.1° |
| H15 | C17 | C16 | H19 | 54.6° | 66.5° |
