LCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N08 | sing | 1.34Å | 1.33Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| N08 | C15 | doub | 1.31Å | 1.36Å | Aromatic |
| C11 | C13 | sing | 1.41Å | 1.57Å | Aromatic |
| C11 | N06 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.46Å | Aromatic |
| C15 | N06 | sing | 1.36Å | 1.35Å | Aromatic |
| N06 | C10 | sing | 1.37Å | 1.53Å | Aromatic |
| C14 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.49Å | Aromatic |
| C10 | N07 | sing | 1.37Å | 1.44Å | |
| C12 | C18 | sing | 1.47Å | 1.51Å | |
| N07 | C17 | sing | 1.40Å | 1.45Å | |
| C20 | C17 | doub | 1.39Å | 1.52Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.51Å | Aromatic |
| C18 | O04 | doub | 1.22Å | 1.18Å | |
| C18 | N09 | sing | 1.35Å | 1.44Å | |
| C17 | C19 | sing | 1.39Å | 1.52Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.51Å | Aromatic |
| N09 | O03 | sing | 1.42Å | 1.40Å | |
| O05 | C25 | sing | 1.43Å | 1.40Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C19 | F02 | sing | 1.35Å | 1.36Å | |
| C19 | C21 | doub | 1.38Å | 1.53Å | Aromatic |
| C24 | O03 | sing | 1.43Å | 1.40Å | |
| C23 | C21 | sing | 1.38Å | 1.52Å | Aromatic |
| C23 | I01 | sing | 2.10Å | 2.10Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| N07 | H12 | sing | 0.97Å | 1.00Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å | |
| O05 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C16 | C11 | 108.6° | 107.7° |
| C16 | N08 | C15 | 107.5° | 109.9° |
| N08 | C16 | H4 | 125.7° | 126.1° |
| C16 | C11 | C13 | 131.9° | 132.8° |
| C16 | C11 | N06 | 107.4° | 106.4° |
| C11 | C16 | H4 | 125.7° | 126.1° |
| N08 | C15 | N06 | 108.4° | 109.2° |
| N08 | C15 | H3 | 125.8° | 125.4° |
| C13 | C11 | N06 | 120.6° | 120.9° |
| C11 | C13 | C14 | 119.9° | 119.9° |
| C11 | C13 | H1 | 120.0° | 120.1° |
| C11 | N06 | C15 | 108.0° | 106.9° |
| C11 | N06 | C10 | 119.6° | 120.7° |
| C13 | C14 | C12 | 119.1° | 119.1° |
| C14 | C13 | H1 | 120.1° | 120.1° |
| C13 | C14 | H2 | 120.4° | 120.4° |
| C15 | N06 | C10 | 132.3° | 132.4° |
| N06 | C15 | H3 | 125.8° | 125.5° |
| N06 | C10 | C12 | 120.3° | 120.1° |
| N06 | C10 | N07 | 119.8° | 120.0° |
| C14 | C12 | C10 | 120.4° | 119.3° |
| C14 | C12 | C18 | 119.4° | 120.3° |
| C12 | C14 | H2 | 120.4° | 120.4° |
| C12 | C10 | N07 | 120.0° | 120.0° |
| C10 | C12 | C18 | 120.1° | 120.3° |
| C10 | N07 | C17 | 119.1° | 120.0° |
| C10 | N07 | H12 | 120.4° | 120.0° |
| C12 | C18 | O04 | 119.6° | 120.0° |
| C12 | C18 | N09 | 120.8° | 120.0° |
| N07 | C17 | C20 | 120.5° | 120.0° |
| N07 | C17 | C19 | 120.2° | 120.1° |
| C17 | N07 | H12 | 120.4° | 119.9° |
| C17 | C20 | C22 | 121.4° | 119.9° |
| C20 | C17 | C19 | 119.3° | 119.8° |
| C17 | C20 | H5 | 119.3° | 120.1° |
| C20 | C22 | C23 | 119.1° | 120.1° |
| C22 | C20 | H5 | 119.3° | 120.0° |
| C20 | C22 | H7 | 120.5° | 120.0° |
| O04 | C18 | N09 | 119.5° | 120.0° |
| C18 | N09 | O03 | 117.6° | 120.0° |
| C18 | N09 | H13 | 121.2° | 120.1° |
| C17 | C19 | F02 | 119.4° | 120.0° |
| C17 | C19 | C21 | 119.7° | 119.9° |
| C22 | C23 | C21 | 120.2° | 120.1° |
| C22 | C23 | I01 | 118.3° | 119.9° |
| C23 | C22 | H7 | 120.4° | 119.9° |
| N09 | O03 | C24 | 108.4° | 114.0° |
| O03 | N09 | H13 | 121.2° | 120.0° |
| O05 | C25 | C24 | 109.7° | 109.5° |
| O05 | C25 | H10 | 109.4° | 109.5° |
| O05 | C25 | H11 | 109.4° | 109.4° |
| C25 | O05 | H14 | 109.5° | 114.0° |
| C25 | C24 | O03 | 109.0° | 109.5° |
| C25 | C24 | H8 | 109.6° | 109.5° |
| C25 | C24 | H9 | 109.6° | 109.5° |
| C24 | C25 | H10 | 109.4° | 109.5° |
| C24 | C25 | H11 | 109.4° | 109.5° |
| F02 | C19 | C21 | 120.9° | 120.0° |
| C19 | C21 | C23 | 120.3° | 120.0° |
| C19 | C21 | H6 | 119.8° | 120.0° |
| O03 | C24 | H8 | 109.6° | 109.4° |
| O03 | C24 | H9 | 109.6° | 109.5° |
| C21 | C23 | I01 | 121.5° | 120.0° |
| C23 | C21 | H6 | 119.9° | 120.0° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C16 | C11 | H4 | 180.0° | 179.0° |
| N08 | C16 | C11 | C13 | 180.0° | 179.7° |
| N08 | C16 | C11 | N06 | 0.3° | 0.9° |
| C16 | N08 | C15 | N06 | 0.9° | 0.7° |
| C16 | N08 | C15 | H3 | 179.1° | 179.4° |
| C11 | C16 | N08 | C15 | 0.8° | 1.0° |
| C16 | C11 | C13 | N06 | 179.7° | 179.3° |
| C16 | C11 | C13 | C14 | 179.9° | 180.0° |
| C16 | C11 | N06 | C15 | 0.3° | 0.5° |
| C16 | C11 | N06 | C10 | 180.0° | 179.9° |
| C16 | C11 | C13 | H1 | 0.1° | 0.7° |
| N08 | C15 | N06 | C11 | 0.7° | 0.1° |
| N08 | C15 | N06 | H3 | 180.0° | 180.0° |
| N08 | C15 | N06 | C10 | 179.6° | 179.4° |
| C15 | N08 | C16 | H4 | 179.3° | 180.0° |
| C11 | C13 | C14 | H1 | 180.0° | 179.3° |
| C13 | C11 | N06 | C15 | 179.5° | 180.0° |
| C13 | C11 | N06 | C10 | 0.3° | 0.4° |
| C11 | C13 | C14 | C12 | 0.0° | 0.4° |
| C11 | C13 | C14 | H2 | 180.0° | 179.6° |
| C13 | C11 | C16 | H4 | 0.0° | 0.7° |
| N06 | C11 | C13 | C14 | 0.2° | 0.7° |
| C11 | N06 | C15 | C10 | 179.7° | 179.5° |
| C11 | N06 | C10 | C12 | 0.1° | 0.0° |
| C11 | N06 | C10 | N07 | 179.8° | 179.8° |
| N06 | C11 | C13 | H1 | 179.8° | 180.0° |
| C11 | N06 | C15 | H3 | 179.3° | 180.0° |
| N06 | C11 | C16 | H4 | 179.7° | 179.9° |
| C13 | C14 | C12 | H2 | 180.0° | 180.0° |
| C13 | C14 | C12 | C10 | 0.1° | 0.0° |
| C13 | C14 | C12 | C18 | 179.8° | 180.0° |
| C15 | N06 | C10 | C12 | 179.5° | 179.4° |
| C15 | N06 | C10 | N07 | 0.6° | 0.3° |
| N06 | C10 | C12 | C14 | 0.1° | 0.3° |
| N06 | C10 | C12 | N07 | 179.9° | 179.7° |
| N06 | C10 | C12 | C18 | 179.7° | 179.8° |
| N06 | C10 | N07 | C17 | 80.1° | 60.6° |
| C10 | N06 | C15 | H3 | 0.4° | 0.5° |
| N06 | C10 | N07 | H12 | 99.8° | 119.4° |
| C14 | C12 | C10 | C18 | 179.6° | 180.0° |
| C14 | C12 | C10 | N07 | 179.9° | 180.0° |
| C14 | C12 | C18 | O04 | 139.0° | 174.3° |
| C14 | C12 | C18 | N09 | 39.8° | 5.7° |
| C12 | C14 | C13 | H1 | 180.0° | 179.8° |
| C12 | C10 | N07 | C17 | 99.7° | 119.7° |
| C10 | C12 | C18 | O04 | 40.7° | 5.7° |
| C10 | C12 | C18 | N09 | 140.5° | 174.3° |
| C10 | C12 | C14 | H2 | 179.9° | 180.0° |
| C12 | C10 | N07 | H12 | 80.3° | 60.3° |
| N07 | C10 | C12 | C18 | 0.4° | 0.0° |
| C10 | N07 | C17 | H12 | 180.0° | 180.0° |
| C10 | N07 | C17 | C20 | 66.0° | 6.5° |
| C10 | N07 | C17 | C19 | 114.6° | 173.7° |
| C12 | C18 | O04 | N09 | 178.8° | 180.0° |
| C12 | C18 | N09 | O03 | 179.0° | 175.4° |
| C18 | C12 | C14 | H2 | 0.2° | 0.0° |
| C12 | C18 | N09 | H13 | 1.0° | 4.6° |
| N07 | C17 | C20 | C19 | 179.4° | 179.8° |
| N07 | C17 | C20 | C22 | 179.7° | 179.7° |
| N07 | C17 | C19 | F02 | 0.6° | 0.3° |
| N07 | C17 | C19 | C21 | 179.5° | 179.8° |
| N07 | C17 | C20 | H5 | 0.3° | 0.2° |
| C17 | C20 | C22 | H5 | 180.0° | 180.0° |
| C17 | C20 | C22 | C23 | 0.2° | 0.0° |
| C20 | C17 | C19 | F02 | 180.0° | 179.9° |
| C20 | C17 | C19 | C21 | 0.1° | 0.0° |
| C17 | C20 | C22 | H7 | 179.8° | 180.0° |
| C20 | C17 | N07 | H12 | 113.9° | 173.5° |
| C22 | C20 | C17 | C19 | 0.4° | 0.1° |
| C20 | C22 | C23 | H7 | 180.0° | 179.9° |
| C20 | C22 | C23 | C21 | 0.2° | 0.0° |
| C20 | C22 | C23 | I01 | 179.9° | 180.0° |
| O04 | C18 | N09 | O03 | 0.2° | 4.6° |
| O04 | C18 | N09 | H13 | 179.8° | 175.4° |
| C18 | N09 | O03 | H13 | 180.0° | 180.0° |
| C18 | N09 | O03 | C24 | 97.8° | 180.0° |
| C17 | C19 | F02 | C21 | 179.9° | 180.0° |
| C17 | C19 | C21 | C23 | 0.3° | 0.0° |
| C19 | C17 | C20 | H5 | 179.7° | 180.0° |
| C17 | C19 | C21 | H6 | 179.7° | 180.0° |
| C19 | C17 | N07 | H12 | 65.4° | 6.3° |
| C22 | C23 | C21 | C19 | 0.4° | 0.0° |
| C22 | C23 | C21 | I01 | 179.7° | 180.0° |
| C23 | C22 | C20 | H5 | 179.8° | 180.0° |
| C22 | C23 | C21 | H6 | 179.5° | 180.0° |
| N09 | O03 | C24 | C25 | 81.1° | 180.0° |
| N09 | O03 | C24 | H8 | 159.0° | 60.0° |
| N09 | O03 | C24 | H9 | 38.8° | 60.0° |
| O05 | C25 | C24 | H10 | 120.0° | 120.0° |
| O05 | C25 | C24 | H11 | 120.0° | 119.9° |
| O05 | C25 | C24 | O03 | 178.3° | 65.0° |
| O05 | C25 | C24 | H8 | 61.8° | 175.1° |
| O05 | C25 | C24 | H9 | 58.3° | 55.0° |
| O05 | C25 | H10 | H11 | 119.9° | 120.0° |
| C25 | C24 | O03 | H8 | 119.9° | 120.0° |
| C25 | C24 | O03 | H9 | 119.9° | 120.0° |
| C25 | C24 | H8 | H9 | 120.2° | 120.0° |
| C24 | C25 | H10 | H11 | 119.9° | 120.0° |
| C24 | C25 | O05 | H14 | 180.0° | 180.0° |
| F02 | C19 | C21 | C23 | 179.6° | 180.0° |
| F02 | C19 | C21 | H6 | 0.4° | 0.0° |
| C19 | C21 | C23 | H6 | 180.0° | 180.0° |
| C19 | C21 | C23 | I01 | 179.9° | 180.0° |
| O03 | C24 | H8 | H9 | 120.2° | 120.0° |
| O03 | C24 | C25 | H10 | 58.2° | 175.0° |
| O03 | C24 | C25 | H11 | 61.7° | 55.0° |
| C24 | O03 | N09 | H13 | 82.2° | 0.0° |
| C21 | C23 | C22 | H7 | 179.8° | 179.9° |
| I01 | C23 | C21 | H6 | 0.1° | 0.0° |
| I01 | C23 | C22 | H7 | 0.1° | 0.0° |
| H1 | C13 | C14 | H2 | 0.0° | 0.2° |
| H5 | C20 | C22 | H7 | 0.2° | 0.1° |
| H8 | C24 | C25 | H10 | 178.2° | 55.0° |
| H8 | C24 | C25 | H11 | 58.2° | 65.0° |
| H9 | C24 | C25 | H10 | 61.7° | 65.0° |
| H9 | C24 | C25 | H11 | 178.4° | 175.0° |
| H10 | C25 | O05 | H14 | 60.0° | 60.0° |
| H11 | C25 | O05 | H14 | 60.0° | 60.0° |
