LID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N14 | sing | 1.39Å | 1.43Å | |
| C5 | N6 | sing | 1.33Å | 1.47Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.45Å | Aromatic |
| C8 | N12 | sing | 1.38Å | 1.38Å | |
| C8 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.39Å | Aromatic |
| C10 | N7 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.40Å | 1.39Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | C21 | doub | 1.39Å | 1.34Å | Aromatic |
| C13 | C25 | sing | 1.39Å | 1.34Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.50Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.32Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | F27 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | sing | 1.38Å | 1.34Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.54Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.54Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| F28 | C16 | sing | 1.35Å | 1.39Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | C1 | doub | 1.32Å | 1.30Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.29Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.34Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C2 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | CL26 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C5 | N6 | 119.2° | 118.9° |
| N14 | C5 | N4 | 117.3° | 118.9° |
| C5 | N14 | C15 | 122.0° | 120.0° |
| C5 | N14 | H14 | 119.0° | 120.0° |
| N6 | C5 | N4 | 121.0° | 122.2° |
| C5 | N6 | C1 | 118.4° | 121.2° |
| C5 | N4 | C3 | 115.4° | 120.4° |
| N12 | C8 | N7 | 122.5° | 125.1° |
| N12 | C8 | N9 | 125.5° | 125.1° |
| C8 | N12 | C13 | 120.9° | 120.0° |
| C8 | N12 | H12 | 119.6° | 120.1° |
| N7 | C8 | N9 | 112.0° | 109.8° |
| C8 | N7 | C10 | 132.3° | 126.3° |
| C8 | N7 | C3 | 104.5° | 107.5° |
| C8 | N9 | C2 | 102.5° | 109.4° |
| N7 | C10 | C11 | 111.4° | 109.5° |
| N7 | C10 | H101 | 108.4° | 109.5° |
| N7 | C10 | H102 | 108.8° | 109.5° |
| C10 | N7 | C3 | 122.9° | 126.3° |
| C11 | C10 | H101 | 108.4° | 109.5° |
| C11 | C10 | H102 | 108.8° | 109.4° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 111.0° | 109.5° |
| C13 | N12 | H12 | 119.5° | 119.9° |
| N12 | C13 | C21 | 119.1° | 120.1° |
| N12 | C13 | C25 | 120.2° | 120.1° |
| C21 | C13 | C25 | 120.6° | 119.8° |
| C13 | C21 | C22 | 123.5° | 120.0° |
| C13 | C21 | H21 | 118.2° | 120.0° |
| C13 | C25 | C24 | 125.2° | 119.9° |
| C13 | C25 | CL26 | 119.2° | 120.0° |
| C20 | C15 | C16 | 122.1° | 119.9° |
| C20 | C15 | N14 | 116.4° | 120.1° |
| C15 | C20 | C19 | 120.6° | 119.9° |
| C15 | C20 | F27 | 117.0° | 120.1° |
| C16 | C15 | N14 | 121.5° | 120.1° |
| C15 | C16 | C17 | 115.2° | 119.9° |
| C15 | C16 | F28 | 123.0° | 120.1° |
| C15 | N14 | H14 | 119.0° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.1° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C17 | C16 | F28 | 121.8° | 120.0° |
| C18 | C17 | H17 | 119.5° | 119.9° |
| C17 | C18 | C19 | 122.6° | 120.2° |
| C17 | C18 | H18 | 118.7° | 119.9° |
| C19 | C20 | F27 | 122.4° | 120.1° |
| C20 | C19 | C18 | 118.5° | 120.1° |
| C20 | C19 | H19 | 120.7° | 119.9° |
| C22 | C21 | H21 | 118.2° | 120.0° |
| C21 | C22 | C23 | 120.8° | 120.1° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C23 | C22 | H22 | 119.6° | 119.9° |
| C22 | C23 | C24 | 111.4° | 120.1° |
| C22 | C23 | H23 | 124.3° | 119.9° |
| C23 | C24 | C25 | 118.3° | 120.1° |
| C23 | C24 | H24 | 120.8° | 120.0° |
| C24 | C23 | H23 | 124.3° | 119.9° |
| C25 | C24 | H24 | 120.9° | 120.0° |
| C24 | C25 | CL26 | 115.6° | 120.1° |
| C19 | C18 | H18 | 118.7° | 119.9° |
| C18 | C19 | H19 | 120.7° | 120.0° |
| N6 | C1 | C2 | 118.8° | 118.7° |
| N6 | C1 | H1 | 120.6° | 120.7° |
| N4 | C3 | N7 | 124.5° | 134.8° |
| N4 | C3 | C2 | 122.2° | 119.1° |
| N7 | C3 | C2 | 112.8° | 106.1° |
| C3 | C2 | C1 | 122.1° | 118.3° |
| C3 | C2 | N9 | 108.1° | 107.2° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C1 | C2 | N9 | 129.8° | 134.5° |
| C2 | C1 | H1 | 120.6° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C5 | N6 | N4 | 161.4° | 180.0° |
| C5 | N14 | C15 | C20 | 115.6° | 52.2° |
| C5 | N14 | C15 | C16 | 65.3° | 128.1° |
| C5 | N14 | C15 | H14 | 180.0° | 179.9° |
| N14 | C5 | N6 | C1 | 177.0° | 180.0° |
| N14 | C5 | N4 | C3 | 178.0° | 179.7° |
| N6 | C5 | N14 | C15 | 170.2° | 6.5° |
| N6 | C5 | N14 | H14 | 9.8° | 173.4° |
| N6 | C5 | N4 | C3 | 16.3° | 0.3° |
| C5 | N6 | C1 | C2 | 9.3° | 0.0° |
| C5 | N6 | C1 | H1 | 170.7° | 180.0° |
| N4 | C5 | N14 | C15 | 8.1° | 173.5° |
| N4 | C5 | N14 | H14 | 171.9° | 6.6° |
| N4 | C5 | N6 | C1 | 15.6° | 0.0° |
| C5 | N4 | C3 | N7 | 176.7° | 179.6° |
| C5 | N4 | C3 | C2 | 11.9° | 0.5° |
| N12 | C8 | N7 | N9 | 178.9° | 180.0° |
| N12 | C8 | N7 | C10 | 3.3° | 0.0° |
| C8 | N12 | C13 | H12 | 180.0° | 179.9° |
| C8 | N12 | C13 | C21 | 106.8° | 12.8° |
| C8 | N12 | C13 | C25 | 68.2° | 167.4° |
| N12 | C8 | N7 | C3 | 176.9° | 179.8° |
| N12 | C8 | N9 | C2 | 178.9° | 180.0° |
| C8 | N7 | C10 | C3 | 172.5° | 179.7° |
| C8 | N7 | C10 | C11 | 63.0° | 90.0° |
| C8 | N7 | C10 | H101 | 56.3° | 30.0° |
| C8 | N7 | C10 | H102 | 177.1° | 150.0° |
| N7 | C8 | N12 | C13 | 178.0° | 174.7° |
| N7 | C8 | N12 | H12 | 2.1° | 5.2° |
| C8 | N7 | C3 | N4 | 175.6° | 179.5° |
| C8 | N7 | C3 | C2 | 3.5° | 0.4° |
| N7 | C8 | N9 | C2 | 0.1° | 0.0° |
| N9 | C8 | N7 | C10 | 175.6° | 180.0° |
| N9 | C8 | N12 | C13 | 0.8° | 5.3° |
| N9 | C8 | N12 | H12 | 179.2° | 174.8° |
| N9 | C8 | N7 | C3 | 2.0° | 0.2° |
| C8 | N9 | C2 | C3 | 2.1° | 0.3° |
| C8 | N9 | C2 | C1 | 179.3° | 180.0° |
| N7 | C10 | C11 | H101 | 119.2° | 120.0° |
| N7 | C10 | C11 | H102 | 120.0° | 120.0° |
| N7 | C10 | H101 | H102 | 119.5° | 120.0° |
| C10 | N7 | C3 | N4 | 10.1° | 0.7° |
| C10 | N7 | C3 | C2 | 177.8° | 179.9° |
| N7 | C10 | C11 | H111 | 109.6° | 60.0° |
| N7 | C10 | C11 | H112 | 10.3° | 180.0° |
| N7 | C10 | C11 | H113 | 130.3° | 60.0° |
| C11 | C10 | H101 | H102 | 119.5° | 120.0° |
| C11 | C10 | N7 | C3 | 124.5° | 90.2° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | N7 | C3 | 116.3° | 149.7° |
| H101 | C10 | C11 | H111 | 9.6° | 180.0° |
| H101 | C10 | C11 | H112 | 129.5° | 60.0° |
| H101 | C10 | C11 | H113 | 110.5° | 60.0° |
| H102 | C10 | N7 | C3 | 4.5° | 29.7° |
| H102 | C10 | C11 | H111 | 130.4° | 60.0° |
| H102 | C10 | C11 | H112 | 109.6° | 60.0° |
| H102 | C10 | C11 | H113 | 10.4° | 180.0° |
| N12 | C13 | C21 | C25 | 175.1° | 179.7° |
| N12 | C13 | C21 | C22 | 177.7° | 179.9° |
| N12 | C13 | C21 | H21 | 2.3° | 0.0° |
| N12 | C13 | C25 | C24 | 177.6° | 179.7° |
| N12 | C13 | C25 | CL26 | 5.7° | 0.3° |
| H12 | N12 | C13 | C21 | 73.1° | 167.2° |
| H12 | N12 | C13 | C25 | 111.8° | 12.5° |
| C13 | C21 | C22 | H21 | 180.0° | 180.0° |
| C13 | C21 | C22 | C23 | 3.7° | 0.0° |
| C13 | C21 | C22 | H22 | 176.3° | 180.0° |
| C21 | C13 | C25 | C24 | 2.6° | 0.6° |
| C21 | C13 | C25 | CL26 | 179.2° | 180.0° |
| C25 | C13 | C21 | C22 | 2.6° | 0.2° |
| C25 | C13 | C21 | H21 | 177.4° | 179.8° |
| C13 | C25 | C24 | C23 | 3.5° | 0.7° |
| C13 | C25 | C24 | CL26 | 176.8° | 179.4° |
| C13 | C25 | C24 | H24 | 176.5° | 179.7° |
| C20 | C15 | C16 | N14 | 179.0° | 179.7° |
| C20 | C15 | C16 | C17 | 1.7° | 0.6° |
| C15 | C20 | C19 | F27 | 179.4° | 180.0° |
| C20 | C15 | C16 | F28 | 179.6° | 180.0° |
| C15 | C20 | C19 | C18 | 0.4° | 0.0° |
| C15 | C20 | C19 | H19 | 179.6° | 180.0° |
| C20 | C15 | N14 | H14 | 64.4° | 127.7° |
| C15 | C16 | C17 | F28 | 177.9° | 179.4° |
| C15 | C16 | C17 | C18 | 0.7° | 0.5° |
| C15 | C16 | C17 | H17 | 179.3° | 179.6° |
| C16 | C15 | C20 | C19 | 1.2° | 0.3° |
| C16 | C15 | C20 | F27 | 178.3° | 179.7° |
| C16 | C15 | N14 | H14 | 114.7° | 52.0° |
| N14 | C15 | C16 | C17 | 177.3° | 179.7° |
| N14 | C15 | C20 | C19 | 177.9° | 180.0° |
| N14 | C15 | C20 | F27 | 2.7° | 0.0° |
| N14 | C15 | C16 | F28 | 0.5° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C16 | C17 | C18 | H18 | 179.2° | 179.7° |
| C17 | C18 | C19 | C20 | 1.5° | 0.1° |
| C18 | C17 | C16 | F28 | 178.6° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 178.6° | 180.0° |
| H17 | C17 | C16 | F28 | 1.4° | 0.2° |
| H17 | C17 | C18 | C19 | 179.2° | 180.0° |
| H17 | C17 | C18 | H18 | 0.8° | 0.1° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 178.5° | 180.0° |
| F27 | C20 | C19 | C18 | 179.8° | 180.0° |
| F27 | C20 | C19 | H19 | 0.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 4.1° | 0.1° |
| C21 | C22 | C23 | H23 | 175.9° | 179.9° |
| H21 | C21 | C22 | C23 | 176.3° | 180.0° |
| H21 | C21 | C22 | H22 | 3.7° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 4.0° | 0.4° |
| C22 | C23 | C24 | H24 | 176.0° | 179.9° |
| H22 | C22 | C23 | C24 | 175.8° | 180.0° |
| H22 | C22 | C23 | H23 | 4.1° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.6° |
| C23 | C24 | C25 | CL26 | 179.7° | 180.0° |
| C25 | C24 | C23 | H23 | 176.0° | 179.7° |
| H24 | C24 | C23 | H23 | 4.0° | 0.1° |
| H24 | C24 | C25 | CL26 | 0.3° | 0.3° |
| H18 | C18 | C19 | H19 | 1.4° | 0.0° |
| N6 | C1 | C2 | C3 | 5.0° | 0.2° |
| N6 | C1 | C2 | H1 | 180.0° | 180.0° |
| N6 | C1 | C2 | N9 | 178.1° | 180.0° |
| N4 | C3 | N7 | C2 | 172.1° | 179.2° |
| N4 | C3 | C2 | C1 | 6.5° | 0.5° |
| N4 | C3 | C2 | N9 | 176.0° | 179.7° |
| N7 | C3 | C2 | C1 | 178.8° | 179.8° |
| N7 | C3 | C2 | N9 | 3.7° | 0.4° |
| C3 | C2 | C1 | N9 | 176.9° | 179.7° |
| C3 | C2 | C1 | H1 | 174.9° | 179.8° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| N9 | C2 | C1 | H1 | 1.9° | 0.0° |
