A1AAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.35Å | 1.37Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| N1 | C | sing | 1.35Å | 1.37Å | |
| C1 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | S | sing | 1.71Å | 1.75Å | Aromatic |
| N2 | C5 | doub | 1.28Å | 1.29Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.51Å | 1.53Å | |
| O1 | C8 | sing | 1.43Å | 1.42Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | C8 | sing | 1.53Å | 1.51Å | |
| N | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C13 | sing | 1.40Å | 1.44Å | |
| N5 | N6 | sing | 1.29Å | 1.34Å | Aromatic |
| N6 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N7 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| C13 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.50Å | |
| F | C18 | sing | 1.40Å | 1.33Å | |
| F1 | C18 | sing | 1.40Å | 1.33Å | |
| C18 | F2 | sing | 1.40Å | 1.33Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.8° | 120.0° |
| N | C | N1 | 112.3° | 120.0° |
| C | N | C11 | 127.6° | 120.0° |
| C | N | H | 116.2° | 120.0° |
| O | C | N1 | 123.9° | 120.1° |
| C | N1 | C1 | 126.6° | 119.9° |
| C | N1 | H1 | 116.7° | 120.0° |
| N1 | C1 | C2 | 121.5° | 120.2° |
| N1 | C1 | C7 | 118.6° | 120.3° |
| C1 | N1 | H1 | 116.7° | 120.0° |
| C1 | C2 | C3 | 118.8° | 118.6° |
| C2 | C1 | C7 | 119.9° | 119.5° |
| C1 | C2 | C8 | 124.7° | 120.7° |
| C2 | C3 | C4 | 116.0° | 118.1° |
| C2 | C3 | N2 | 128.6° | 129.9° |
| C3 | C2 | C8 | 116.4° | 120.7° |
| C3 | C4 | S | 110.1° | 107.8° |
| C4 | C3 | N2 | 115.4° | 112.0° |
| C3 | C4 | N3 | 126.6° | 120.8° |
| C4 | S | C5 | 88.2° | 90.9° |
| S | C4 | N3 | 123.3° | 131.4° |
| S | C5 | N2 | 115.9° | 111.6° |
| S | C5 | C6 | 119.9° | 124.2° |
| C5 | N2 | C3 | 110.4° | 117.8° |
| N2 | C5 | C6 | 124.2° | 124.2° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.4° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C4 | N3 | C7 | 117.3° | 122.0° |
| N3 | C7 | C1 | 121.4° | 120.9° |
| N3 | C7 | H5 | 119.3° | 119.5° |
| C1 | C7 | H5 | 119.3° | 119.6° |
| C2 | C8 | O1 | 111.3° | 109.5° |
| C2 | C8 | C10 | 113.5° | 109.5° |
| C2 | C8 | H6 | 108.0° | 109.4° |
| C8 | O1 | C9 | 112.6° | 114.0° |
| O1 | C8 | C10 | 106.2° | 109.5° |
| O1 | C8 | H6 | 109.4° | 109.4° |
| O1 | C9 | H8 | 109.5° | 109.5° |
| O1 | C9 | H7 | 109.5° | 109.5° |
| O1 | C9 | H9 | 109.5° | 109.5° |
| C10 | C8 | H6 | 108.2° | 109.5° |
| C8 | C10 | H12 | 109.5° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| N | C11 | C12 | 120.0° | 120.4° |
| N | C11 | C17 | 122.2° | 120.4° |
| C11 | N | H | 116.2° | 120.0° |
| C11 | C12 | N4 | 124.6° | 120.8° |
| C12 | C11 | C17 | 117.7° | 119.2° |
| C11 | C12 | H13 | 117.7° | 119.6° |
| C12 | N4 | C13 | 116.2° | 121.7° |
| N4 | C12 | H13 | 117.7° | 119.6° |
| N4 | C13 | N5 | 116.1° | 119.6° |
| N4 | C13 | C16 | 124.7° | 120.8° |
| C13 | N5 | N6 | 124.2° | 124.6° |
| C13 | N5 | N7 | 120.4° | 124.6° |
| N5 | C13 | C16 | 119.2° | 119.6° |
| N5 | N6 | C14 | 103.3° | 108.7° |
| N6 | N5 | N7 | 115.3° | 110.8° |
| N6 | C14 | C15 | 109.1° | 105.8° |
| N6 | C14 | H14 | 125.5° | 127.1° |
| C14 | C15 | N7 | 109.0° | 105.9° |
| C14 | C15 | H15 | 125.5° | 127.0° |
| C15 | C14 | H14 | 125.5° | 127.1° |
| C15 | N7 | N5 | 103.3° | 108.7° |
| N7 | C15 | H15 | 125.5° | 127.0° |
| C13 | C16 | C17 | 116.0° | 119.2° |
| C13 | C16 | C18 | 129.3° | 120.4° |
| C16 | C17 | C11 | 120.6° | 118.4° |
| C17 | C16 | C18 | 114.5° | 120.4° |
| C16 | C17 | H16 | 119.7° | 120.8° |
| C11 | C17 | H16 | 119.7° | 120.8° |
| C16 | C18 | F | 113.5° | 109.5° |
| C16 | C18 | F1 | 111.9° | 109.5° |
| C16 | C18 | F2 | 112.1° | 109.5° |
| F | C18 | F1 | 106.5° | 109.5° |
| F | C18 | F2 | 104.2° | 109.4° |
| F1 | C18 | F2 | 108.0° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H2 | 109.4° | 109.5° |
| H4 | C6 | H2 | 109.5° | 109.5° |
| H12 | C10 | H10 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H8 | C9 | H7 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | N1 | 179.7° | 179.9° |
| N | C | N1 | C1 | 172.8° | 174.4° |
| C | N | C11 | H | 180.0° | 179.9° |
| C | N | C11 | C12 | 172.4° | 154.2° |
| C | N | C11 | C17 | 4.9° | 26.2° |
| N | C | N1 | H1 | 7.2° | 5.8° |
| O | C | N1 | C1 | 6.9° | 5.7° |
| O | C | N | C11 | 0.5° | 5.6° |
| O | C | N1 | H1 | 173.1° | 174.1° |
| O | C | N | H | 179.5° | 174.3° |
| C | N1 | C1 | H1 | 180.0° | 179.8° |
| C | N1 | C1 | C2 | 132.8° | 155.3° |
| C | N1 | C1 | C7 | 49.5° | 24.7° |
| N1 | C | N | C11 | 179.2° | 174.2° |
| N1 | C | N | H | 0.8° | 5.9° |
| N1 | C1 | C2 | C7 | 177.7° | 180.0° |
| N1 | C1 | C2 | C3 | 178.1° | 180.0° |
| N1 | C1 | C7 | N3 | 177.3° | 179.9° |
| N1 | C1 | C2 | C8 | 0.4° | 0.1° |
| N1 | C1 | C7 | H5 | 2.7° | 0.0° |
| C1 | C2 | C3 | C8 | 177.8° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | N2 | 179.4° | 180.0° |
| C2 | C1 | C7 | N3 | 0.5° | 0.1° |
| C1 | C2 | C8 | O1 | 38.4° | 45.0° |
| C1 | C2 | C8 | C10 | 81.5° | 75.0° |
| C2 | C1 | N1 | H1 | 47.2° | 24.5° |
| C2 | C1 | C7 | H5 | 179.5° | 179.9° |
| C1 | C2 | C8 | H6 | 158.5° | 165.0° |
| C2 | C3 | C4 | N2 | 179.4° | 180.0° |
| C2 | C3 | C4 | S | 178.4° | 180.0° |
| C2 | C3 | N2 | C5 | 178.6° | 180.0° |
| C2 | C3 | C4 | N3 | 1.6° | 0.0° |
| C3 | C2 | C1 | C7 | 0.3° | 0.0° |
| C3 | C2 | C8 | O1 | 139.4° | 135.0° |
| C3 | C2 | C8 | C10 | 100.8° | 105.0° |
| C3 | C2 | C8 | H6 | 19.2° | 15.0° |
| C3 | C4 | S | N3 | 179.9° | 179.9° |
| C3 | C4 | S | C5 | 0.8° | 0.0° |
| C4 | C3 | N2 | C5 | 0.7° | 0.0° |
| C3 | C4 | N3 | C7 | 0.7° | 0.1° |
| C4 | C3 | C2 | C8 | 176.6° | 180.0° |
| C4 | S | C5 | N2 | 0.5° | 0.0° |
| S | C4 | C3 | N2 | 1.1° | 0.0° |
| C4 | S | C5 | C6 | 179.5° | 179.9° |
| S | C4 | N3 | C7 | 179.2° | 180.0° |
| S | C5 | N2 | C6 | 179.9° | 180.0° |
| S | C5 | N2 | C3 | 0.0° | 0.0° |
| C5 | S | C4 | N3 | 179.2° | 180.0° |
| S | C5 | C6 | H3 | 0.0° | 0.1° |
| S | C5 | C6 | H4 | 120.0° | 120.0° |
| S | C5 | C6 | H2 | 120.0° | 119.9° |
| N2 | C5 | C6 | H3 | 179.9° | 180.0° |
| N2 | C5 | C6 | H4 | 60.1° | 60.0° |
| N2 | C5 | C6 | H2 | 59.9° | 60.1° |
| C3 | N2 | C5 | C6 | 180.0° | 179.9° |
| N2 | C3 | C4 | N3 | 179.0° | 180.0° |
| N2 | C3 | C2 | C8 | 2.8° | 0.0° |
| C5 | C6 | H3 | H4 | 120.0° | 119.9° |
| C5 | C6 | H3 | H2 | 120.0° | 120.0° |
| C5 | C6 | H4 | H2 | 120.0° | 120.0° |
| C4 | N3 | C7 | C1 | 0.4° | 0.1° |
| C4 | N3 | C7 | H5 | 179.6° | 180.0° |
| N3 | C7 | C1 | H5 | 180.0° | 179.8° |
| C7 | C1 | C2 | C8 | 177.3° | 180.0° |
| C7 | C1 | N1 | H1 | 130.5° | 155.5° |
| C2 | C8 | O1 | C10 | 124.1° | 120.0° |
| C2 | C8 | O1 | H6 | 119.3° | 119.9° |
| C2 | C8 | O1 | C9 | 102.4° | 90.0° |
| C2 | C8 | C10 | H6 | 119.9° | 120.0° |
| C2 | C8 | C10 | H12 | 180.0° | 60.0° |
| C2 | C8 | C10 | H10 | 60.0° | 180.0° |
| C2 | C8 | C10 | H11 | 60.0° | 60.0° |
| O1 | C8 | C10 | H6 | 117.4° | 120.0° |
| O1 | C8 | C10 | H12 | 57.3° | 180.0° |
| O1 | C8 | C10 | H10 | 62.7° | 60.0° |
| O1 | C8 | C10 | H11 | 177.3° | 60.0° |
| C8 | O1 | C9 | H8 | 180.0° | 60.0° |
| C8 | O1 | C9 | H7 | 60.0° | 59.9° |
| C8 | O1 | C9 | H9 | 60.0° | 180.0° |
| C9 | O1 | C8 | C10 | 133.6° | 150.0° |
| C9 | O1 | C8 | H6 | 17.0° | 30.0° |
| O1 | C9 | H8 | H7 | 120.0° | 120.0° |
| O1 | C9 | H8 | H9 | 120.0° | 120.1° |
| O1 | C9 | H7 | H9 | 120.0° | 120.1° |
| C8 | C10 | H12 | H10 | 120.0° | 120.0° |
| C8 | C10 | H12 | H11 | 120.0° | 120.1° |
| C8 | C10 | H10 | H11 | 120.0° | 120.0° |
| N | C11 | C12 | C17 | 177.4° | 179.6° |
| N | C11 | C12 | N4 | 176.9° | 180.0° |
| N | C11 | C17 | C16 | 174.9° | 179.7° |
| N | C11 | C17 | H16 | 5.1° | 0.4° |
| N | C11 | C12 | H13 | 3.1° | 0.1° |
| C11 | C12 | N4 | H13 | 180.0° | 180.0° |
| C11 | C12 | N4 | C13 | 1.1° | 0.0° |
| C12 | C11 | C17 | C16 | 2.4° | 0.6° |
| C12 | C11 | C17 | H16 | 177.6° | 180.0° |
| C12 | C11 | N | H | 7.6° | 25.7° |
| C12 | N4 | C13 | N5 | 177.4° | 179.7° |
| C12 | N4 | C13 | C16 | 0.9° | 0.0° |
| N4 | C12 | C11 | C17 | 0.5° | 0.3° |
| N4 | C13 | N5 | C16 | 178.4° | 179.8° |
| N4 | C13 | N5 | N6 | 108.3° | 0.3° |
| N4 | C13 | N5 | N7 | 76.9° | 179.7° |
| N4 | C13 | C16 | C17 | 0.8° | 0.3° |
| N4 | C13 | C16 | C18 | 172.9° | 179.7° |
| C13 | N4 | C12 | H13 | 178.9° | 180.0° |
| C13 | N5 | N6 | N7 | 175.0° | 179.5° |
| C13 | N5 | N6 | C14 | 174.2° | 180.0° |
| C13 | N5 | N7 | C15 | 174.6° | 179.9° |
| N5 | C13 | C16 | C17 | 179.1° | 180.0° |
| N5 | C13 | C16 | C18 | 5.3° | 0.1° |
| N5 | N6 | C14 | C15 | 0.6° | 0.3° |
| N6 | N5 | N7 | C15 | 0.6° | 0.5° |
| N6 | N5 | C13 | C16 | 70.1° | 180.0° |
| N5 | N6 | C14 | H14 | 179.5° | 179.7° |
| N6 | C14 | C15 | H14 | 180.0° | 180.0° |
| N6 | C14 | C15 | N7 | 0.2° | 0.0° |
| C14 | N6 | N5 | N7 | 0.8° | 0.5° |
| N6 | C14 | C15 | H15 | 179.7° | 179.7° |
| C14 | C15 | N7 | H15 | 180.0° | 179.7° |
| C14 | C15 | N7 | N5 | 0.2° | 0.3° |
| N7 | C15 | C14 | H14 | 179.8° | 179.9° |
| N7 | N5 | C13 | C16 | 104.7° | 0.5° |
| N5 | N7 | C15 | H15 | 179.8° | 180.0° |
| C13 | C16 | C17 | C18 | 174.7° | 180.0° |
| C13 | C16 | C17 | C11 | 2.5° | 0.6° |
| C13 | C16 | C18 | F | 17.6° | 60.1° |
| C13 | C16 | C18 | F1 | 138.3° | 60.0° |
| C13 | C16 | C18 | F2 | 100.2° | 180.0° |
| C13 | C16 | C17 | H16 | 177.5° | 179.9° |
| C16 | C17 | C11 | H16 | 180.0° | 179.4° |
| C17 | C16 | C18 | F | 168.5° | 120.0° |
| C17 | C16 | C18 | F1 | 47.9° | 120.0° |
| C17 | C16 | C18 | F2 | 73.7° | 0.0° |
| C11 | C17 | C16 | C18 | 172.2° | 179.4° |
| C17 | C11 | C12 | H13 | 179.5° | 179.7° |
| C17 | C11 | N | H | 175.1° | 153.9° |
| C16 | C18 | F | F1 | 123.7° | 120.0° |
| C16 | C18 | F | F2 | 122.3° | 120.0° |
| C16 | C18 | F1 | F2 | 123.9° | 120.0° |
| C18 | C16 | C17 | H16 | 7.8° | 0.0° |
| F | C18 | F1 | F2 | 111.5° | 120.0° |
| H3 | C6 | H4 | H2 | 119.9° | 120.0° |
| H6 | C8 | C10 | H12 | 60.1° | 60.0° |
| H6 | C8 | C10 | H10 | 179.9° | 60.0° |
| H6 | C8 | C10 | H11 | 59.9° | 180.0° |
| H12 | C10 | H10 | H11 | 120.0° | 120.0° |
| H15 | C15 | C14 | H14 | 0.2° | 0.3° |
| H8 | C9 | H7 | H9 | 120.0° | 120.0° |
