GJR
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 | 1.41Å | 1.41Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N14 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.51Å | |
| C13 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.46Å | |
| N7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O19 | sing | 1.36Å | 1.37Å | |
| C20 | O19 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.58Å | |
| F23 | C21 | sing | 1.40Å | 1.36Å | |
| C21 | F22 | sing | 1.40Å | 1.36Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | N1 | 114.8° | 118.8° |
| 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° | 120.6° |
| N1 | C6 | N10 | 117.4° | 120.7° |
| N1 | C6 | C5 | 118.7° | 118.5° |
| N3 | C4 | C5 | 126.4° | 119.2° |
| N3 | C4 | N7 | 127.7° | 134.9° |
| N10 | C6 | C5 | 123.9° | 120.8° |
| C6 | N10 | H5 | 109.5° | 120.0° |
| C6 | N10 | H6 | 109.5° | 120.0° |
| C6 | C5 | C4 | 116.5° | 118.2° |
| C6 | C5 | N9 | 132.8° | 134.6° |
| N14 | C15 | C16 | 123.9° | 120.9° |
| C15 | N14 | C13 | 117.4° | 121.8° |
| N14 | C15 | H4 | 118.0° | 119.6° |
| C15 | C16 | C17 | 117.6° | 119.0° |
| C16 | C15 | H4 | 118.0° | 119.5° |
| C15 | C16 | H7 | 121.2° | 120.5° |
| N14 | C13 | C11 | 116.5° | 119.6° |
| N14 | C13 | C18 | 122.9° | 120.8° |
| C5 | C4 | N7 | 105.9° | 106.0° |
| C4 | C5 | N9 | 110.6° | 107.2° |
| C4 | N7 | C11 | 126.7° | 126.3° |
| C4 | N7 | C8 | 105.8° | 107.4° |
| C5 | N9 | C8 | 103.6° | 109.4° |
| C16 | C17 | C18 | 119.7° | 118.3° |
| C16 | C17 | O19 | 128.3° | 120.8° |
| C17 | C16 | H7 | 121.2° | 120.5° |
| C11 | C13 | C18 | 120.5° | 119.6° |
| C13 | C11 | N7 | 112.1° | 109.5° |
| C13 | C11 | H2 | 108.8° | 109.5° |
| C13 | C11 | H3 | 108.8° | 109.4° |
| C13 | C18 | C17 | 118.5° | 119.1° |
| C13 | C18 | H8 | 120.8° | 120.4° |
| C11 | N7 | C8 | 127.5° | 126.3° |
| N7 | C11 | H2 | 108.8° | 109.5° |
| N7 | C11 | H3 | 108.8° | 109.5° |
| N7 | C8 | N9 | 114.1° | 110.0° |
| N7 | C8 | H1 | 122.9° | 125.0° |
| N9 | C8 | H1 | 123.0° | 125.0° |
| C18 | C17 | O19 | 112.0° | 120.9° |
| C17 | C18 | H8 | 120.8° | 120.4° |
| C17 | O19 | C20 | 119.4° | 117.0° |
| O19 | C20 | C21 | 101.2° | 109.5° |
| O19 | C20 | H9 | 111.5° | 109.5° |
| O19 | C20 | H10 | 111.5° | 109.5° |
| C20 | C21 | F23 | 110.2° | 109.5° |
| C20 | C21 | F22 | 110.2° | 109.5° |
| C21 | C20 | H9 | 111.5° | 109.5° |
| C21 | C20 | H10 | 111.5° | 109.4° |
| C20 | C21 | H11 | 108.2° | 109.5° |
| F23 | C21 | F22 | 105.8° | 109.5° |
| F23 | C21 | H11 | 111.2° | 109.4° |
| F22 | C21 | H11 | 111.3° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | N10 | H6 | 109.4° | 120.0° |
| H9 | C20 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | N1 | N3 | 179.9° | 179.9° |
| CL1 | C2 | N1 | C6 | 179.7° | 179.9° |
| CL1 | C2 | N3 | C4 | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.1° |
| C2 | N1 | C6 | N10 | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N7 | 179.1° | 180.0° |
| N1 | C6 | N10 | C5 | 179.8° | 179.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.1° |
| N1 | C6 | C5 | N9 | 179.1° | 180.0° |
| N1 | C6 | N10 | H5 | 0.0° | 0.0° |
| N1 | C6 | N10 | H6 | 120.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| N3 | C4 | C5 | N9 | 179.4° | 180.0° |
| N3 | C4 | N7 | C11 | 1.0° | 0.1° |
| N3 | C4 | N7 | C8 | 179.3° | 179.9° |
| N10 | C6 | C5 | C4 | 179.6° | 180.0° |
| N10 | C6 | C5 | N9 | 1.1° | 0.1° |
| C6 | N10 | H5 | H6 | 120.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.5° | 179.9° |
| C6 | C5 | C4 | N7 | 179.4° | 179.9° |
| C6 | C5 | N9 | C8 | 179.3° | 179.9° |
| C5 | C6 | N10 | H5 | 179.7° | 179.9° |
| C5 | C6 | N10 | H6 | 59.8° | 0.0° |
| N14 | C15 | C16 | H4 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.5° | 0.2° |
| C15 | N14 | C13 | C11 | 175.8° | 180.0° |
| C15 | N14 | C13 | C18 | 1.1° | 0.3° |
| N14 | C15 | C16 | H7 | 179.4° | 180.0° |
| C16 | C15 | N14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C17 | O19 | 177.2° | 180.0° |
| N14 | C13 | C11 | C18 | 176.9° | 179.7° |
| N14 | C13 | C11 | N7 | 118.2° | 54.7° |
| N14 | C13 | C18 | C17 | 1.7° | 0.3° |
| N14 | C13 | C11 | H2 | 121.4° | 65.3° |
| N14 | C13 | C11 | H3 | 2.2° | 174.7° |
| C13 | N14 | C15 | H4 | 180.0° | 179.9° |
| N14 | C13 | C18 | H8 | 178.3° | 179.7° |
| C5 | C4 | N7 | C11 | 179.7° | 180.0° |
| C5 | C4 | N7 | C8 | 0.0° | 0.0° |
| C4 | C5 | N9 | C8 | 0.1° | 0.0° |
| N7 | C4 | C5 | N9 | 0.0° | 0.0° |
| C4 | N7 | C11 | C13 | 64.4° | 85.0° |
| C4 | N7 | C11 | C8 | 179.6° | 180.0° |
| C4 | N7 | C8 | N9 | 0.0° | 0.0° |
| C4 | N7 | C8 | H1 | 180.0° | 180.0° |
| C4 | N7 | C11 | H2 | 175.2° | 35.0° |
| C4 | N7 | C11 | H3 | 56.0° | 155.1° |
| C5 | N9 | C8 | N7 | 0.1° | 0.0° |
| C5 | N9 | C8 | H1 | 179.9° | 180.0° |
| C16 | C17 | C18 | C13 | 1.2° | 0.0° |
| C16 | C17 | C18 | O19 | 177.7° | 179.8° |
| C16 | C17 | O19 | C20 | 1.5° | 0.1° |
| C17 | C16 | C15 | H4 | 179.5° | 179.8° |
| C16 | C17 | C18 | H8 | 178.8° | 179.9° |
| C13 | C11 | N7 | H2 | 120.4° | 120.0° |
| C13 | C11 | N7 | H3 | 120.4° | 119.9° |
| C13 | C11 | N7 | C8 | 115.2° | 95.0° |
| C11 | C13 | C18 | C17 | 175.0° | 180.0° |
| C13 | C11 | H2 | H3 | 118.8° | 120.0° |
| C11 | C13 | C18 | H8 | 5.0° | 0.0° |
| C18 | C13 | C11 | N7 | 58.7° | 125.0° |
| C13 | C18 | C17 | H8 | 180.0° | 180.0° |
| C13 | C18 | C17 | O19 | 176.5° | 179.8° |
| C18 | C13 | C11 | H2 | 61.7° | 115.0° |
| C18 | C13 | C11 | H3 | 179.1° | 5.0° |
| C11 | N7 | C8 | N9 | 179.6° | 180.0° |
| C11 | N7 | C8 | H1 | 0.3° | 0.0° |
| N7 | C11 | H2 | H3 | 118.8° | 120.0° |
| N7 | C8 | N9 | H1 | 180.0° | 180.0° |
| C8 | N7 | C11 | H2 | 5.2° | 145.0° |
| C8 | N7 | C11 | H3 | 124.4° | 24.9° |
| C18 | C17 | O19 | C20 | 176.0° | 179.7° |
| C18 | C17 | C16 | H7 | 179.9° | 180.0° |
| C17 | O19 | C20 | C21 | 164.7° | 180.0° |
| O19 | C17 | C16 | H7 | 2.8° | 0.2° |
| O19 | C17 | C18 | H8 | 3.4° | 0.3° |
| C17 | O19 | C20 | H9 | 46.1° | 59.9° |
| C17 | O19 | C20 | H10 | 76.6° | 60.0° |
| O19 | C20 | C21 | H9 | 118.7° | 120.1° |
| O19 | C20 | C21 | H10 | 118.7° | 120.0° |
| O19 | C20 | C21 | F23 | 59.5° | 60.1° |
| O19 | C20 | C21 | F22 | 56.9° | 60.0° |
| O19 | C20 | H9 | H10 | 123.8° | 120.0° |
| O19 | C20 | C21 | H11 | 178.8° | 180.0° |
| C20 | C21 | F23 | F22 | 119.1° | 120.0° |
| C20 | C21 | F23 | H11 | 120.0° | 120.0° |
| C20 | C21 | F22 | H11 | 120.1° | 120.0° |
| C21 | C20 | H9 | H10 | 123.9° | 119.9° |
| F23 | C21 | F22 | H11 | 120.9° | 119.9° |
| F23 | C21 | C20 | H9 | 59.2° | 60.0° |
| F23 | C21 | C20 | H10 | 178.1° | 180.0° |
| F22 | C21 | C20 | H9 | 175.5° | 180.0° |
| F22 | C21 | C20 | H10 | 61.8° | 60.0° |
| H4 | C15 | C16 | H7 | 0.5° | 0.0° |
| H9 | C20 | C21 | H11 | 62.6° | 59.9° |
| H10 | C20 | C21 | H11 | 60.1° | 60.0° |
