GJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N10 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N9 | sing | 1.35Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N7 | sing | 1.47Å | 1.48Å | |
| C12 | C24 | sing | 1.53Å | 1.53Å | |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O19 | sing | 1.36Å | 1.37Å | |
| N9 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C21 | F23 | sing | 1.40Å | 1.36Å | |
| C21 | F22 | sing | 1.40Å | 1.36Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | N1 | 114.8° | 118.7° |
| CL1 | C2 | N3 | 114.8° | 118.8° |
| N1 | C2 | N3 | 130.4° | 122.5° |
| C2 | N1 | C6 | 117.1° | 121.1° |
| C2 | N3 | C4 | 110.8° | 120.7° |
| N1 | C6 | N10 | 117.5° | 120.7° |
| N1 | C6 | C5 | 118.8° | 118.5° |
| N3 | C4 | C5 | 126.4° | 119.1° |
| N3 | C4 | N7 | 127.8° | 135.0° |
| N10 | C6 | C5 | 123.8° | 120.8° |
| C6 | N10 | H2 | 109.5° | 120.0° |
| C6 | N10 | H3 | 109.4° | 120.0° |
| C6 | C5 | C4 | 116.5° | 118.2° |
| C6 | C5 | N9 | 132.7° | 134.7° |
| N14 | C15 | C16 | 124.1° | 120.8° |
| C15 | N14 | C13 | 117.4° | 121.9° |
| N14 | C15 | H5 | 118.0° | 119.6° |
| C15 | C16 | C17 | 117.6° | 119.1° |
| C16 | C15 | H5 | 117.9° | 119.6° |
| C15 | C16 | H6 | 121.2° | 120.5° |
| N14 | C13 | C12 | 115.9° | 119.6° |
| N14 | C13 | C18 | 122.9° | 120.8° |
| C5 | C4 | N7 | 105.9° | 106.0° |
| C4 | C5 | N9 | 110.8° | 107.1° |
| C4 | N7 | C12 | 125.9° | 126.2° |
| C4 | N7 | C8 | 105.6° | 107.5° |
| C16 | C17 | C18 | 119.6° | 118.3° |
| C16 | C17 | O19 | 128.6° | 120.9° |
| C17 | C16 | H6 | 121.2° | 120.4° |
| C5 | N9 | C8 | 103.7° | 109.5° |
| C12 | C13 | C18 | 121.1° | 119.6° |
| C13 | C12 | N7 | 110.8° | 109.5° |
| C13 | C12 | C24 | 110.5° | 109.5° |
| C13 | C12 | H4 | 108.0° | 109.5° |
| C13 | C18 | C17 | 118.4° | 119.1° |
| C13 | C18 | H7 | 120.8° | 120.4° |
| N7 | C12 | C24 | 111.1° | 109.4° |
| C12 | N7 | C8 | 128.5° | 126.3° |
| N7 | C12 | H4 | 108.5° | 109.5° |
| C24 | C12 | H4 | 107.9° | 109.5° |
| C12 | C24 | H11 | 109.5° | 109.4° |
| C12 | C24 | H12 | 109.5° | 109.4° |
| C12 | C24 | H13 | 109.4° | 109.5° |
| N7 | C8 | N9 | 114.1° | 109.9° |
| N7 | C8 | H1 | 123.0° | 125.0° |
| C18 | C17 | O19 | 111.8° | 120.8° |
| C17 | C18 | H7 | 120.8° | 120.5° |
| C17 | O19 | C20 | 119.2° | 117.0° |
| N9 | C8 | H1 | 123.0° | 125.0° |
| O19 | C20 | C21 | 102.3° | 109.4° |
| O19 | C20 | H8 | 111.2° | 109.5° |
| O19 | C20 | H9 | 111.3° | 109.4° |
| C20 | C21 | F23 | 109.9° | 109.5° |
| C20 | C21 | F22 | 110.1° | 109.5° |
| C21 | C20 | H8 | 111.3° | 109.5° |
| C21 | C20 | H9 | 111.2° | 109.5° |
| C20 | C21 | H10 | 108.5° | 109.4° |
| F23 | C21 | F22 | 105.8° | 109.5° |
| F23 | C21 | H10 | 111.2° | 109.5° |
| F22 | C21 | H10 | 111.2° | 109.5° |
| H2 | N10 | H3 | 109.4° | 120.0° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | N1 | N3 | 179.3° | 180.0° |
| CL1 | C2 | N1 | C6 | 179.2° | 180.0° |
| CL1 | C2 | N3 | C4 | 179.3° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | N10 | 178.8° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| N3 | C2 | N1 | C6 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | N7 | 179.8° | 180.0° |
| N1 | C6 | N10 | C5 | 179.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | N9 | 179.8° | 180.0° |
| N1 | C6 | N10 | H2 | 0.0° | 0.1° |
| N1 | C6 | N10 | H3 | 120.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N3 | C4 | C5 | N9 | 179.8° | 180.0° |
| N3 | C4 | N7 | C12 | 1.4° | 0.0° |
| N3 | C4 | N7 | C8 | 179.5° | 180.0° |
| N10 | C6 | C5 | C4 | 178.8° | 180.0° |
| N10 | C6 | C5 | N9 | 0.7° | 0.0° |
| C6 | N10 | H2 | H3 | 120.0° | 179.9° |
| C6 | C5 | C4 | N9 | 179.6° | 180.0° |
| C6 | C5 | C4 | N7 | 179.8° | 180.0° |
| C6 | C5 | N9 | C8 | 179.4° | 180.0° |
| C5 | C6 | N10 | H2 | 179.0° | 180.0° |
| C5 | C6 | N10 | H3 | 59.1° | 0.0° |
| N14 | C15 | C16 | H5 | 180.0° | 179.9° |
| N14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | N14 | C13 | C12 | 177.2° | 180.0° |
| C15 | N14 | C13 | C18 | 1.3° | 0.3° |
| N14 | C15 | C16 | H6 | 179.4° | 180.0° |
| C16 | C15 | N14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.2° |
| C15 | C16 | C17 | O19 | 180.0° | 180.0° |
| N14 | C13 | C12 | C18 | 178.5° | 179.7° |
| N14 | C13 | C12 | N7 | 134.7° | 95.3° |
| N14 | C13 | C12 | C24 | 101.8° | 144.7° |
| N14 | C13 | C18 | C17 | 1.1° | 0.6° |
| N14 | C13 | C12 | H4 | 16.0° | 24.7° |
| C13 | N14 | C15 | H5 | 179.6° | 179.9° |
| N14 | C13 | C18 | H7 | 179.0° | 179.7° |
| C5 | C4 | N7 | C12 | 178.7° | 180.0° |
| C5 | C4 | N7 | C8 | 0.3° | 0.0° |
| C4 | C5 | N9 | C8 | 0.2° | 0.0° |
| N7 | C4 | C5 | N9 | 0.1° | 0.0° |
| C4 | N7 | C12 | C13 | 69.7° | 120.0° |
| C4 | N7 | C12 | C8 | 178.8° | 180.0° |
| C4 | N7 | C12 | C24 | 167.1° | 120.0° |
| C4 | N7 | C8 | N9 | 0.5° | 0.0° |
| C4 | N7 | C8 | H1 | 179.6° | 179.9° |
| C4 | N7 | C12 | H4 | 48.7° | 0.0° |
| C16 | C17 | C18 | C13 | 0.0° | 0.5° |
| C16 | C17 | C18 | O19 | 179.3° | 179.8° |
| C16 | C17 | O19 | C20 | 1.9° | 0.0° |
| C17 | C16 | C15 | H5 | 179.4° | 180.0° |
| C16 | C17 | C18 | H7 | 179.9° | 179.8° |
| C5 | N9 | C8 | N7 | 0.4° | 0.0° |
| C5 | N9 | C8 | H1 | 179.6° | 180.0° |
| C13 | C12 | N7 | C24 | 123.2° | 120.0° |
| C13 | C12 | N7 | H4 | 118.4° | 120.0° |
| C13 | C12 | C24 | H4 | 117.9° | 120.0° |
| C13 | C12 | N7 | C8 | 111.4° | 59.9° |
| C12 | C13 | C18 | C17 | 177.4° | 179.8° |
| C12 | C13 | C18 | H7 | 2.6° | 0.0° |
| C13 | C12 | C24 | H11 | 180.0° | 60.1° |
| C13 | C12 | C24 | H12 | 60.0° | 180.0° |
| C13 | C12 | C24 | H13 | 60.0° | 60.0° |
| C18 | C13 | C12 | N7 | 43.9° | 85.0° |
| C18 | C13 | C12 | C24 | 79.7° | 35.0° |
| C13 | C18 | C17 | H7 | 180.0° | 179.7° |
| C13 | C18 | C17 | O19 | 179.3° | 179.7° |
| C18 | C13 | C12 | H4 | 162.5° | 155.0° |
| N7 | C12 | C24 | H4 | 118.8° | 120.0° |
| C12 | N7 | C8 | N9 | 178.6° | 180.0° |
| C12 | N7 | C8 | H1 | 1.4° | 0.1° |
| N7 | C12 | C24 | H11 | 56.7° | 180.0° |
| N7 | C12 | C24 | H12 | 63.4° | 60.1° |
| N7 | C12 | C24 | H13 | 176.7° | 60.0° |
| C24 | C12 | N7 | C8 | 11.7° | 60.0° |
| C12 | C24 | H11 | H12 | 120.0° | 119.9° |
| C12 | C24 | H11 | H13 | 120.0° | 120.0° |
| C12 | C24 | H12 | H13 | 119.9° | 120.0° |
| N7 | C8 | N9 | H1 | 180.0° | 179.9° |
| C8 | N7 | C12 | H4 | 130.2° | 180.0° |
| C18 | C17 | O19 | C20 | 177.4° | 179.7° |
| C18 | C17 | C16 | H6 | 179.2° | 179.8° |
| C17 | O19 | C20 | C21 | 148.4° | 180.0° |
| O19 | C17 | C16 | H6 | 0.0° | 0.0° |
| O19 | C17 | C18 | H7 | 0.6° | 0.0° |
| C17 | O19 | C20 | H8 | 92.7° | 60.0° |
| C17 | O19 | C20 | H9 | 29.6° | 60.0° |
| O19 | C20 | C21 | H8 | 118.8° | 120.0° |
| O19 | C20 | C21 | H9 | 118.9° | 120.0° |
| O19 | C20 | C21 | F23 | 67.8° | 60.0° |
| O19 | C20 | C21 | F22 | 48.4° | 60.0° |
| O19 | C20 | H8 | H9 | 123.4° | 120.0° |
| O19 | C20 | C21 | H10 | 170.3° | 180.0° |
| C20 | C21 | F23 | F22 | 118.9° | 120.0° |
| C20 | C21 | F23 | H10 | 120.2° | 120.0° |
| C20 | C21 | F22 | H10 | 120.4° | 119.9° |
| C21 | C20 | H8 | H9 | 123.4° | 120.0° |
| F23 | C21 | F22 | H10 | 120.9° | 120.0° |
| F23 | C21 | C20 | H8 | 51.0° | 60.0° |
| F23 | C21 | C20 | H9 | 173.3° | 180.0° |
| F22 | C21 | C20 | H8 | 167.2° | 180.0° |
| F22 | C21 | C20 | H9 | 70.5° | 59.9° |
| H4 | C12 | C24 | H11 | 62.1° | 60.0° |
| H4 | C12 | C24 | H12 | 177.8° | 59.9° |
| H4 | C12 | C24 | H13 | 57.9° | 180.0° |
| H5 | C15 | C16 | H6 | 0.6° | 0.0° |
| H8 | C20 | C21 | H10 | 70.8° | 60.0° |
| H9 | C20 | C21 | H10 | 51.5° | 60.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.1° |
