52R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | N5 | sing | 1.29Å | 1.40Å | Aromatic |
| N6 | C9 | doub | 1.31Å | 1.30Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| F | C12 | sing | 1.35Å | 1.35Å | |
| C9 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.40Å | |
| C8 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| N4 | C7 | sing | 1.36Å | 1.43Å | Aromatic |
| C15 | O | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.46Å | |
| N2 | C4 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| O | C18 | sing | 1.44Å | 1.46Å | |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C7 | N7 | sing | 1.38Å | 1.34Å | |
| C7 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.52Å | 1.51Å | |
| C6 | N3 | sing | 1.34Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.55Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.0° | 120.3° |
| C13 | C14 | C15 | 118.4° | 120.3° |
| C14 | C13 | H6 | 120.5° | 119.8° |
| C13 | C14 | H7 | 120.8° | 119.9° |
| C13 | C12 | F | 118.4° | 120.2° |
| C13 | C12 | C11 | 124.1° | 119.7° |
| C12 | C13 | H6 | 120.5° | 119.8° |
| N5 | N6 | C9 | 107.7° | 110.4° |
| N6 | N5 | C8 | 107.2° | 109.5° |
| N6 | C9 | N4 | 110.5° | 107.4° |
| N6 | C9 | H3 | 124.7° | 126.3° |
| C2 | C1 | N | 107.2° | 107.9° |
| C1 | C2 | C3 | 106.9° | 107.8° |
| C2 | C1 | H1 | 126.4° | 126.0° |
| C1 | C2 | H2 | 126.5° | 126.1° |
| C1 | N | C | 127.5° | 125.9° |
| C1 | N | N1 | 113.2° | 108.1° |
| N | C1 | H1 | 126.4° | 126.1° |
| C14 | C15 | O | 126.0° | 129.8° |
| C14 | C15 | C16 | 122.4° | 118.9° |
| C15 | C14 | H7 | 120.8° | 119.8° |
| C2 | C3 | N1 | 109.1° | 108.0° |
| C2 | C3 | N2 | 128.7° | 126.0° |
| C3 | C2 | H2 | 126.5° | 126.1° |
| N5 | C8 | N4 | 108.9° | 106.9° |
| N5 | C8 | C5 | 131.4° | 134.6° |
| F | C12 | C11 | 117.5° | 120.2° |
| C9 | N4 | C8 | 105.7° | 105.7° |
| C9 | N4 | C7 | 134.4° | 134.7° |
| N4 | C9 | H3 | 124.8° | 126.3° |
| C12 | C11 | C16 | 116.4° | 120.0° |
| C12 | C11 | C10 | 124.0° | 120.0° |
| C | N | N1 | 119.3° | 126.0° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.5° | 109.5° |
| N | N1 | C3 | 103.5° | 108.2° |
| N1 | C3 | N2 | 122.1° | 126.0° |
| C3 | N2 | C5 | 118.7° | 120.0° |
| C3 | N2 | C4 | 117.1° | 120.0° |
| N4 | C8 | C5 | 119.6° | 118.5° |
| C8 | N4 | C7 | 120.0° | 119.6° |
| C8 | C5 | N2 | 118.7° | 120.7° |
| C8 | C5 | C6 | 115.3° | 118.5° |
| N4 | C7 | N7 | 119.1° | 119.5° |
| N4 | C7 | N3 | 121.6° | 120.9° |
| O | C15 | C16 | 111.6° | 111.3° |
| C15 | O | C18 | 108.4° | 109.2° |
| C15 | C16 | C11 | 119.6° | 120.9° |
| C15 | C16 | C17 | 108.9° | 107.0° |
| C5 | N2 | C4 | 119.7° | 120.0° |
| N2 | C5 | C6 | 126.0° | 120.8° |
| N2 | C4 | H12 | 109.5° | 109.5° |
| N2 | C4 | H13 | 109.5° | 109.5° |
| N2 | C4 | H14 | 109.5° | 109.5° |
| C5 | C6 | N3 | 125.8° | 120.5° |
| C5 | C6 | H11 | 117.1° | 119.7° |
| O | C18 | C17 | 107.8° | 102.7° |
| O | C18 | H8 | 109.9° | 110.7° |
| O | C18 | H18 | 109.9° | 110.7° |
| C16 | C11 | C10 | 119.5° | 120.1° |
| C11 | C16 | C17 | 131.5° | 132.1° |
| C11 | C10 | N7 | 111.4° | 109.5° |
| C11 | C10 | H4 | 109.0° | 109.5° |
| C11 | C10 | H5 | 109.0° | 109.4° |
| N7 | C7 | N3 | 119.3° | 119.6° |
| C7 | N7 | C10 | 123.2° | 120.0° |
| C7 | N7 | H10 | 105.9° | 120.0° |
| C7 | N3 | C6 | 117.5° | 122.0° |
| N7 | C10 | H4 | 109.0° | 109.5° |
| N7 | C10 | H5 | 109.0° | 109.5° |
| C10 | N7 | H10 | 105.9° | 120.0° |
| C16 | C17 | C18 | 102.9° | 101.9° |
| C16 | C17 | H9 | 111.1° | 111.0° |
| C16 | C17 | H19 | 111.1° | 110.9° |
| N3 | C6 | H11 | 117.1° | 119.8° |
| C17 | C18 | H8 | 109.9° | 111.0° |
| C18 | C17 | H9 | 111.1° | 111.1° |
| C17 | C18 | H18 | 109.9° | 110.6° |
| C18 | C17 | H19 | 111.1° | 110.8° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H8 | C18 | H18 | 109.5° | 110.8° |
| H9 | C17 | H19 | 109.5° | 110.9° |
| H12 | C4 | H13 | 109.4° | 109.5° |
| H12 | C4 | H14 | 109.4° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | F | 175.8° | 179.8° |
| C14 | C13 | C12 | C11 | 2.3° | 0.1° |
| C13 | C14 | C15 | O | 178.6° | 179.4° |
| C13 | C14 | C15 | C16 | 1.6° | 0.3° |
| C12 | C13 | C14 | C15 | 2.2° | 0.0° |
| C13 | C12 | F | C11 | 178.2° | 179.9° |
| C13 | C12 | C11 | C16 | 1.5° | 0.1° |
| C13 | C12 | C11 | C10 | 178.6° | 179.7° |
| C12 | C13 | C14 | H7 | 177.8° | 180.0° |
| N5 | N6 | C9 | N4 | 1.2° | 0.0° |
| N6 | N5 | C8 | N4 | 0.8° | 0.0° |
| N6 | N5 | C8 | C5 | 179.5° | 180.0° |
| N5 | N6 | C9 | H3 | 178.8° | 180.0° |
| C9 | N6 | N5 | C8 | 1.3° | 0.0° |
| N6 | C9 | N4 | H3 | 180.0° | 180.0° |
| N6 | C9 | N4 | C8 | 0.7° | 0.0° |
| N6 | C9 | N4 | C7 | 179.7° | 179.9° |
| C2 | C1 | N | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | N | C | 178.9° | 180.0° |
| C2 | C1 | N | N1 | 0.6° | 0.0° |
| C1 | C2 | C3 | N1 | 0.5° | 0.0° |
| C1 | C2 | C3 | N2 | 177.6° | 179.9° |
| N | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N | C | N1 | 178.2° | 180.0° |
| C1 | N | N1 | C3 | 0.9° | 0.0° |
| N | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | N | C | H15 | 178.2° | 90.0° |
| C1 | N | C | H16 | 58.1° | 150.0° |
| C1 | N | C | H17 | 61.8° | 30.1° |
| C14 | C15 | O | C16 | 179.8° | 179.7° |
| C14 | C15 | O | C18 | 176.8° | 161.2° |
| C14 | C15 | C16 | C11 | 0.8° | 0.5° |
| C14 | C15 | C16 | C17 | 179.4° | 179.3° |
| C15 | C14 | C13 | H6 | 177.8° | 179.9° |
| C2 | C3 | N1 | N | 0.8° | 0.0° |
| C2 | C3 | N1 | N2 | 178.2° | 179.9° |
| C2 | C3 | N2 | C5 | 29.2° | 85.1° |
| C2 | C3 | N2 | C4 | 174.8° | 94.8° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| N5 | C8 | N4 | C9 | 0.1° | 0.0° |
| N5 | C8 | N4 | C5 | 179.7° | 180.0° |
| N5 | C8 | N4 | C7 | 179.5° | 180.0° |
| N5 | C8 | C5 | N2 | 2.6° | 0.1° |
| N5 | C8 | C5 | C6 | 178.7° | 180.0° |
| F | C12 | C11 | C16 | 176.5° | 179.9° |
| F | C12 | C11 | C10 | 0.5° | 0.3° |
| F | C12 | C13 | H6 | 4.2° | 0.3° |
| C9 | N4 | C8 | C7 | 179.7° | 179.9° |
| C9 | N4 | C8 | C5 | 179.9° | 180.0° |
| C9 | N4 | C7 | N7 | 0.3° | 0.1° |
| C9 | N4 | C7 | N3 | 179.2° | 179.9° |
| C12 | C11 | C16 | C15 | 0.8° | 0.4° |
| C12 | C11 | C16 | C10 | 177.2° | 179.8° |
| C12 | C11 | C10 | N7 | 63.8° | 89.8° |
| C12 | C11 | C16 | C17 | 179.5° | 179.3° |
| C12 | C11 | C10 | H4 | 175.9° | 30.3° |
| C12 | C11 | C10 | H5 | 56.5° | 150.3° |
| C11 | C12 | C13 | H6 | 177.7° | 179.8° |
| C | N | N1 | C3 | 179.3° | 180.0° |
| C | N | C1 | H1 | 1.1° | 0.3° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| N | C | H15 | H17 | 120.0° | 120.1° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | N1 | C3 | N2 | 177.4° | 179.9° |
| N1 | N | C1 | H1 | 179.3° | 179.7° |
| N1 | N | C | H15 | 0.0° | 90.0° |
| N1 | N | C | H16 | 120.0° | 30.0° |
| N1 | N | C | H17 | 120.0° | 150.0° |
| N1 | C3 | N2 | C5 | 148.7° | 94.7° |
| N1 | C3 | N2 | C4 | 7.4° | 85.3° |
| N1 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | N2 | C5 | C8 | 136.4° | 6.1° |
| C3 | N2 | C5 | C4 | 155.4° | 180.0° |
| C3 | N2 | C5 | C6 | 42.2° | 174.0° |
| N2 | C3 | C2 | H2 | 2.4° | 0.1° |
| C3 | N2 | C4 | H12 | 180.0° | 90.0° |
| C3 | N2 | C4 | H13 | 60.0° | 150.0° |
| C3 | N2 | C4 | H14 | 60.0° | 30.0° |
| N4 | C8 | C5 | N2 | 177.8° | 179.9° |
| N4 | C8 | C5 | C6 | 1.0° | 0.0° |
| C8 | N4 | C7 | N7 | 179.3° | 180.0° |
| C8 | N4 | C7 | N3 | 1.3° | 0.0° |
| C8 | N4 | C9 | H3 | 179.3° | 180.0° |
| C5 | C8 | N4 | C7 | 0.2° | 0.0° |
| C8 | C5 | N2 | C6 | 178.6° | 179.9° |
| C8 | C5 | N2 | C4 | 68.2° | 174.0° |
| C8 | C5 | C6 | N3 | 3.0° | 0.1° |
| C8 | C5 | C6 | H11 | 177.0° | 180.0° |
| N4 | C7 | N7 | N3 | 179.5° | 180.0° |
| N4 | C7 | N7 | C10 | 178.3° | 180.0° |
| N4 | C7 | N3 | C6 | 3.0° | 0.0° |
| C7 | N4 | C9 | H3 | 0.3° | 0.1° |
| N4 | C7 | N7 | H10 | 59.8° | 0.0° |
| O | C15 | C16 | C11 | 179.3° | 179.2° |
| O | C15 | C16 | C17 | 0.5° | 1.0° |
| C15 | O | C18 | C17 | 5.8° | 28.0° |
| O | C15 | C14 | H7 | 1.3° | 0.7° |
| C15 | O | C18 | H8 | 113.9° | 90.6° |
| C15 | O | C18 | H18 | 125.6° | 146.1° |
| C16 | C15 | O | C18 | 3.4° | 19.1° |
| C15 | C16 | C11 | C17 | 179.7° | 179.7° |
| C15 | C16 | C11 | C10 | 178.0° | 179.3° |
| C15 | C16 | C17 | C18 | 3.9° | 15.6° |
| C16 | C15 | C14 | H7 | 178.5° | 179.7° |
| C15 | C16 | C17 | H9 | 115.0° | 102.7° |
| C15 | C16 | C17 | H19 | 122.8° | 133.7° |
| N2 | C5 | C6 | N3 | 175.6° | 180.0° |
| N2 | C5 | C6 | H11 | 4.4° | 0.1° |
| C5 | N2 | C4 | H12 | 24.2° | 89.9° |
| C5 | N2 | C4 | H13 | 144.2° | 30.1° |
| C5 | N2 | C4 | H14 | 95.8° | 150.0° |
| C4 | N2 | C5 | C6 | 113.2° | 5.9° |
| N2 | C4 | H12 | H13 | 120.0° | 120.0° |
| N2 | C4 | H12 | H14 | 120.0° | 120.0° |
| N2 | C4 | H13 | H14 | 120.0° | 120.0° |
| C5 | C6 | N3 | C7 | 4.1° | 0.1° |
| C5 | C6 | N3 | H11 | 180.0° | 179.9° |
| O | C18 | C17 | C16 | 5.8° | 25.6° |
| O | C18 | C17 | H8 | 119.7° | 118.3° |
| O | C18 | C17 | H18 | 119.7° | 118.2° |
| O | C18 | H8 | H18 | 120.7° | 123.3° |
| O | C18 | C17 | H9 | 113.1° | 92.6° |
| O | C18 | C17 | H19 | 124.7° | 143.7° |
| C16 | C11 | C10 | N7 | 119.2° | 90.0° |
| C11 | C16 | C17 | C18 | 175.9° | 164.1° |
| C16 | C11 | C10 | H4 | 1.1° | 149.9° |
| C16 | C11 | C10 | H5 | 120.5° | 29.9° |
| C11 | C16 | C17 | H9 | 65.2° | 77.6° |
| C11 | C16 | C17 | H19 | 57.0° | 46.1° |
| C11 | C10 | N7 | C7 | 89.1° | 180.0° |
| C11 | C10 | N7 | H4 | 120.3° | 120.0° |
| C11 | C10 | N7 | H5 | 120.3° | 119.9° |
| C10 | C11 | C16 | C17 | 2.3° | 0.9° |
| C11 | C10 | H4 | H5 | 119.1° | 119.9° |
| C11 | C10 | N7 | H10 | 32.8° | 0.0° |
| C7 | N7 | C10 | H10 | 121.9° | 180.0° |
| N7 | C7 | N3 | C6 | 177.5° | 180.0° |
| C7 | N7 | C10 | H4 | 31.2° | 60.0° |
| C7 | N7 | C10 | H5 | 150.6° | 60.0° |
| N3 | C7 | N7 | C10 | 2.2° | 0.0° |
| N3 | C7 | N7 | H10 | 119.7° | 180.0° |
| C7 | N3 | C6 | H11 | 175.9° | 180.0° |
| N7 | C10 | H4 | H5 | 119.2° | 120.1° |
| C16 | C17 | C18 | H9 | 118.9° | 118.2° |
| C16 | C17 | C18 | H19 | 118.9° | 118.1° |
| C16 | C17 | C18 | H8 | 114.0° | 92.8° |
| C16 | C17 | H9 | H19 | 123.1° | 123.7° |
| C16 | C17 | C18 | H18 | 125.5° | 143.8° |
| C17 | C18 | H8 | H18 | 120.8° | 123.4° |
| C18 | C17 | H9 | H19 | 123.0° | 123.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H4 | C10 | N7 | H10 | 153.0° | 120.0° |
| H5 | C10 | N7 | H10 | 87.5° | 119.9° |
| H6 | C13 | C14 | H7 | 2.2° | 0.1° |
| H8 | C18 | C17 | H9 | 127.1° | 149.0° |
| H8 | C18 | C17 | H19 | 5.0° | 25.3° |
| H9 | C17 | C18 | H18 | 6.6° | 25.6° |
| H12 | C4 | H13 | H14 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C18 | C17 | H19 | 115.6° | 98.2° |
