A1IE9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
| N4 | C16 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | N3 | sing | 1.35Å | 1.32Å | Aromatic |
| C16 | N5 | doub | 1.34Å | 1.33Å | Aromatic |
| C16 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.35Å | |
| C5 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.40Å | 1.41Å | |
| C6 | N2 | sing | 1.33Å | 1.31Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.35Å | |
| O3 | C7 | sing | 1.43Å | 1.44Å | |
| C4 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C18 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| O1 | S1 | doub | 1.42Å | 1.40Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| S1 | F1 | sing | 1.61Å | 1.57Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N4 | C16 | 106.0° | 109.8° |
| N4 | C15 | N3 | 113.7° | 110.2° |
| N4 | C15 | H10 | 123.1° | 125.0° |
| N4 | C16 | N5 | 128.3° | 134.4° |
| N4 | C16 | C14 | 106.5° | 106.9° |
| C15 | N3 | C14 | 104.3° | 107.1° |
| C15 | N3 | H2 | 127.9° | 126.4° |
| N3 | C15 | H10 | 123.2° | 124.9° |
| N5 | C16 | C14 | 125.1° | 118.7° |
| C16 | N5 | C5 | 112.4° | 120.4° |
| C16 | C14 | N3 | 109.5° | 106.0° |
| C16 | C14 | C6 | 117.1° | 118.8° |
| N3 | C14 | C6 | 133.4° | 135.2° |
| C14 | N3 | H2 | 127.9° | 126.4° |
| N5 | C5 | N1 | 113.0° | 118.9° |
| N5 | C5 | N2 | 126.4° | 122.3° |
| C14 | C6 | N2 | 119.7° | 118.7° |
| C14 | C6 | O3 | 117.3° | 120.6° |
| N1 | C5 | N2 | 120.3° | 118.8° |
| C5 | N1 | C4 | 129.4° | 120.0° |
| C5 | N1 | H1 | 115.3° | 120.0° |
| C5 | N2 | C6 | 119.0° | 121.1° |
| N1 | C4 | C17 | 118.8° | 120.1° |
| N1 | C4 | C3 | 121.0° | 120.1° |
| C4 | N1 | H1 | 115.3° | 120.0° |
| N2 | C6 | O3 | 123.0° | 120.7° |
| C6 | O3 | C7 | 118.3° | 116.9° |
| O3 | C7 | C8 | 107.8° | 109.4° |
| O3 | C7 | H3 | 109.9° | 109.4° |
| O3 | C7 | H4 | 109.9° | 109.5° |
| C17 | C4 | C3 | 120.0° | 119.8° |
| C4 | C17 | C18 | 120.0° | 120.0° |
| C4 | C17 | H11 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C4 | C3 | H13 | 120.2° | 120.1° |
| C17 | C18 | C1 | 119.0° | 120.0° |
| C18 | C17 | H11 | 120.0° | 120.0° |
| C17 | C18 | H21 | 120.5° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.1° |
| C3 | C2 | H12 | 120.3° | 120.0° |
| C2 | C3 | H13 | 120.2° | 120.0° |
| C8 | C13 | C12 | 113.8° | 109.5° |
| C13 | C8 | C7 | 109.4° | 109.5° |
| C13 | C8 | C9 | 111.6° | 109.5° |
| C13 | C8 | H5 | 107.7° | 109.5° |
| C8 | C13 | H8 | 108.4° | 109.5° |
| C8 | C13 | H9 | 108.4° | 109.5° |
| C13 | C12 | C11 | 111.9° | 109.4° |
| C12 | C13 | H8 | 108.4° | 109.5° |
| C12 | C13 | H9 | 108.4° | 109.4° |
| C13 | C12 | H18 | 108.8° | 109.5° |
| C13 | C12 | H19 | 108.9° | 109.5° |
| C7 | C8 | C9 | 112.3° | 109.5° |
| C8 | C7 | H3 | 109.9° | 109.4° |
| C8 | C7 | H4 | 109.9° | 109.5° |
| C7 | C8 | H5 | 107.9° | 109.5° |
| C18 | C1 | C2 | 121.9° | 120.1° |
| C18 | C1 | S1 | 119.3° | 119.9° |
| C1 | C18 | H21 | 120.5° | 120.0° |
| C2 | C1 | S1 | 118.7° | 119.9° |
| C1 | C2 | H12 | 120.3° | 119.9° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C9 | C8 | H5 | 107.8° | 109.5° |
| C8 | C9 | H14 | 109.1° | 109.5° |
| C8 | C9 | H15 | 109.1° | 109.5° |
| C12 | C11 | C10 | 114.1° | 109.5° |
| C12 | C11 | H16 | 108.3° | 109.5° |
| C12 | C11 | H17 | 108.3° | 109.5° |
| C11 | C12 | H18 | 108.9° | 109.4° |
| C11 | C12 | H19 | 108.8° | 109.5° |
| C1 | S1 | O1 | 104.9° | 106.4° |
| C1 | S1 | O2 | 104.2° | 106.4° |
| C1 | S1 | F1 | 112.4° | 107.2° |
| O1 | S1 | O2 | 114.0° | 123.1° |
| O1 | S1 | F1 | 106.2° | 106.4° |
| C11 | C10 | C9 | 113.1° | 109.4° |
| C11 | C10 | H6 | 108.5° | 109.5° |
| C11 | C10 | H7 | 108.6° | 109.5° |
| C10 | C11 | H16 | 108.3° | 109.4° |
| C10 | C11 | H17 | 108.3° | 109.5° |
| C9 | C10 | H6 | 108.6° | 109.4° |
| C9 | C10 | H7 | 108.6° | 109.5° |
| C10 | C9 | H14 | 109.1° | 109.5° |
| C10 | C9 | H15 | 109.1° | 109.4° |
| O2 | S1 | F1 | 114.8° | 106.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C15 | N3 | H10 | 180.0° | 180.0° |
| C15 | N4 | C16 | N5 | 178.3° | 180.0° |
| C15 | N4 | C16 | C14 | 0.1° | 0.5° |
| N4 | C15 | N3 | C14 | 1.5° | 0.0° |
| N4 | C15 | N3 | H2 | 178.5° | 179.6° |
| C16 | N4 | C15 | N3 | 1.0° | 0.3° |
| N4 | C16 | N5 | C14 | 178.1° | 179.5° |
| N4 | C16 | C14 | N3 | 0.8° | 0.4° |
| N4 | C16 | N5 | C5 | 175.9° | 180.0° |
| N4 | C16 | C14 | C6 | 178.2° | 179.5° |
| C16 | N4 | C15 | H10 | 179.0° | 179.7° |
| C15 | N3 | C14 | C16 | 1.4° | 0.2° |
| C15 | N3 | C14 | H2 | 180.0° | 179.7° |
| C15 | N3 | C14 | C6 | 177.5° | 179.7° |
| N5 | C16 | C14 | N3 | 179.2° | 179.9° |
| N5 | C16 | C14 | C6 | 0.2° | 0.1° |
| C16 | N5 | C5 | N1 | 179.1° | 180.0° |
| C16 | N5 | C5 | N2 | 5.0° | 0.0° |
| C16 | C14 | N3 | C6 | 178.9° | 179.9° |
| C14 | C16 | N5 | C5 | 2.1° | 0.4° |
| C16 | C14 | C6 | N2 | 0.5° | 1.1° |
| C16 | C14 | C6 | O3 | 179.9° | 179.6° |
| C16 | C14 | N3 | H2 | 178.6° | 179.9° |
| N3 | C14 | C6 | N2 | 179.3° | 179.0° |
| N3 | C14 | C6 | O3 | 1.3° | 0.5° |
| C14 | N3 | C15 | H10 | 178.5° | 180.0° |
| N5 | C5 | N1 | N2 | 174.5° | 180.0° |
| N5 | C5 | N1 | C4 | 170.6° | 5.6° |
| N5 | C5 | N2 | C6 | 5.6° | 1.0° |
| N5 | C5 | N1 | H1 | 9.4° | 174.6° |
| C14 | C6 | N2 | C5 | 3.0° | 1.6° |
| C14 | C6 | N2 | O3 | 179.4° | 178.5° |
| C14 | C6 | O3 | C7 | 175.6° | 178.3° |
| C6 | C14 | N3 | H2 | 2.5° | 0.0° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| N1 | C5 | N2 | C6 | 179.3° | 178.9° |
| C5 | N1 | C4 | C17 | 169.2° | 146.6° |
| C5 | N1 | C4 | C3 | 15.6° | 33.6° |
| N2 | C5 | N1 | C4 | 14.9° | 174.4° |
| C5 | N2 | C6 | O3 | 177.6° | 180.0° |
| N2 | C5 | N1 | H1 | 165.1° | 5.3° |
| N1 | C4 | C17 | C3 | 175.2° | 179.7° |
| N1 | C4 | C17 | C18 | 178.6° | 180.0° |
| N1 | C4 | C3 | C2 | 178.5° | 180.0° |
| N1 | C4 | C17 | H11 | 1.4° | 0.0° |
| N1 | C4 | C3 | H13 | 1.6° | 0.0° |
| N2 | C6 | O3 | C7 | 3.8° | 0.1° |
| C6 | O3 | C7 | C8 | 176.9° | 180.0° |
| C6 | O3 | C7 | H3 | 63.4° | 60.1° |
| C6 | O3 | C7 | H4 | 57.1° | 59.9° |
| O3 | C7 | C8 | C13 | 56.3° | 65.0° |
| O3 | C7 | C8 | H3 | 119.7° | 119.9° |
| O3 | C7 | C8 | H4 | 119.8° | 120.0° |
| O3 | C7 | C8 | C9 | 179.3° | 175.1° |
| O3 | C7 | H3 | H4 | 120.8° | 120.1° |
| O3 | C7 | C8 | H5 | 60.6° | 55.0° |
| C4 | C17 | C18 | H11 | 180.0° | 180.0° |
| C17 | C4 | C3 | C2 | 3.4° | 0.3° |
| C4 | C17 | C18 | C1 | 2.1° | 0.0° |
| C17 | C4 | N1 | H1 | 10.7° | 33.6° |
| C17 | C4 | C3 | H13 | 176.6° | 179.7° |
| C4 | C17 | C18 | H21 | 177.9° | 180.0° |
| C3 | C4 | C17 | C18 | 3.4° | 0.3° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.0° | 0.0° |
| C3 | C4 | N1 | H1 | 164.4° | 146.1° |
| C3 | C4 | C17 | H11 | 176.6° | 179.7° |
| C4 | C3 | C2 | H12 | 178.0° | 180.0° |
| C17 | C18 | C1 | H21 | 180.0° | 180.0° |
| C17 | C18 | C1 | C2 | 0.6° | 0.3° |
| C17 | C18 | C1 | S1 | 177.0° | 180.0° |
| C3 | C2 | C1 | C18 | 0.6° | 0.3° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | S1 | 177.0° | 179.9° |
| C8 | C13 | C12 | H8 | 120.6° | 120.0° |
| C8 | C13 | C12 | H9 | 120.7° | 120.0° |
| C13 | C8 | C7 | C9 | 124.4° | 120.0° |
| C13 | C8 | C7 | H5 | 116.9° | 120.0° |
| C13 | C8 | C9 | H5 | 118.1° | 120.0° |
| C8 | C13 | C12 | C11 | 26.0° | 60.0° |
| C13 | C8 | C9 | C10 | 63.0° | 60.0° |
| C13 | C8 | C7 | H3 | 176.0° | 54.9° |
| C13 | C8 | C7 | H4 | 63.4° | 175.0° |
| C8 | C13 | H8 | H9 | 118.0° | 120.1° |
| C13 | C8 | C9 | H14 | 176.7° | 180.0° |
| C13 | C8 | C9 | H15 | 57.2° | 60.0° |
| C8 | C13 | C12 | H18 | 94.4° | 180.0° |
| C8 | C13 | C12 | H19 | 146.4° | 60.0° |
| C12 | C13 | C8 | C7 | 156.1° | 180.0° |
| C12 | C13 | C8 | C9 | 31.3° | 60.0° |
| C13 | C12 | C11 | H18 | 120.4° | 120.0° |
| C13 | C12 | C11 | H19 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 55.9° | 60.0° |
| C12 | C13 | C8 | H5 | 86.9° | 60.0° |
| C12 | C13 | H8 | H9 | 118.0° | 119.9° |
| C13 | C12 | C11 | H16 | 176.6° | 180.0° |
| C13 | C12 | C11 | H17 | 64.8° | 60.0° |
| C13 | C12 | H18 | H19 | 118.9° | 120.0° |
| C7 | C8 | C9 | H5 | 118.7° | 120.0° |
| C7 | C8 | C9 | C10 | 173.8° | 180.0° |
| C8 | C7 | H3 | H4 | 120.8° | 120.0° |
| C7 | C8 | C13 | H8 | 35.5° | 60.0° |
| C7 | C8 | C13 | H9 | 83.2° | 60.1° |
| C7 | C8 | C9 | H14 | 53.5° | 60.0° |
| C7 | C8 | C9 | H15 | 66.0° | 60.0° |
| C18 | C1 | C2 | S1 | 177.7° | 179.7° |
| C18 | C1 | S1 | O1 | 105.2° | 90.3° |
| C18 | C1 | S1 | O2 | 14.8° | 136.8° |
| C18 | C1 | S1 | F1 | 139.8° | 23.2° |
| C1 | C18 | C17 | H11 | 178.0° | 180.0° |
| C18 | C1 | C2 | H12 | 179.4° | 179.7° |
| C2 | C1 | S1 | O1 | 72.5° | 90.0° |
| C2 | C1 | S1 | O2 | 167.4° | 42.9° |
| C2 | C1 | S1 | F1 | 42.5° | 156.4° |
| C1 | C2 | C3 | H13 | 178.0° | 180.0° |
| C2 | C1 | C18 | H21 | 179.3° | 179.7° |
| C8 | C9 | C10 | C11 | 33.3° | 60.0° |
| C8 | C9 | C10 | H14 | 120.2° | 120.0° |
| C8 | C9 | C10 | H15 | 120.2° | 120.1° |
| C9 | C8 | C7 | H3 | 59.5° | 65.0° |
| C9 | C8 | C7 | H4 | 61.0° | 55.0° |
| C8 | C9 | C10 | H6 | 153.9° | 60.0° |
| C8 | C9 | C10 | H7 | 87.2° | 180.0° |
| C9 | C8 | C13 | H8 | 89.3° | 60.0° |
| C9 | C8 | C13 | H9 | 152.0° | 180.0° |
| C8 | C9 | H14 | H15 | 119.3° | 120.0° |
| C12 | C11 | C10 | H16 | 120.7° | 120.0° |
| C12 | C11 | C10 | H17 | 120.7° | 120.0° |
| C12 | C11 | C10 | C9 | 24.7° | 60.0° |
| C12 | C11 | C10 | H6 | 95.9° | 59.9° |
| C12 | C11 | C10 | H7 | 145.3° | 180.0° |
| C11 | C12 | C13 | H8 | 146.6° | 60.0° |
| C11 | C12 | C13 | H9 | 94.6° | 180.0° |
| C12 | C11 | H16 | H17 | 117.9° | 120.0° |
| C11 | C12 | H18 | H19 | 118.9° | 120.0° |
| C1 | S1 | O1 | O2 | 113.3° | 122.9° |
| C1 | S1 | O1 | F1 | 119.2° | 114.1° |
| C1 | S1 | O2 | F1 | 123.4° | 114.1° |
| S1 | C1 | C2 | H12 | 2.9° | 0.1° |
| S1 | C1 | C18 | H21 | 3.0° | 0.1° |
| O1 | S1 | O2 | F1 | 122.9° | 122.9° |
| C11 | C10 | C9 | H6 | 120.5° | 120.0° |
| C11 | C10 | C9 | H7 | 120.6° | 120.0° |
| C11 | C10 | H6 | H7 | 118.3° | 120.1° |
| C11 | C10 | C9 | H14 | 153.6° | 180.0° |
| C11 | C10 | C9 | H15 | 86.9° | 60.0° |
| C10 | C11 | H16 | H17 | 117.9° | 120.0° |
| C10 | C11 | C12 | H18 | 64.4° | 180.0° |
| C10 | C11 | C12 | H19 | 176.3° | 60.0° |
| C10 | C9 | C8 | H5 | 55.1° | 60.0° |
| C9 | C10 | H6 | H7 | 118.3° | 120.0° |
| C10 | C9 | H14 | H15 | 119.3° | 119.9° |
| C9 | C10 | C11 | H16 | 145.4° | 180.0° |
| C9 | C10 | C11 | H17 | 96.0° | 60.0° |
| H2 | N3 | C15 | H10 | 1.5° | 0.4° |
| H3 | C7 | C8 | H5 | 59.1° | 175.0° |
| H4 | C7 | C8 | H5 | 179.7° | 65.0° |
| H5 | C8 | C13 | H8 | 152.5° | 180.0° |
| H5 | C8 | C13 | H9 | 33.8° | 60.0° |
| H5 | C8 | C9 | H14 | 65.2° | 60.0° |
| H5 | C8 | C9 | H15 | 175.3° | 180.0° |
| H6 | C10 | C9 | H14 | 85.9° | 60.0° |
| H6 | C10 | C9 | H15 | 33.7° | 180.0° |
| H6 | C10 | C11 | H16 | 24.8° | 60.0° |
| H6 | C10 | C11 | H17 | 143.4° | 180.0° |
| H7 | C10 | C9 | H14 | 33.0° | 60.0° |
| H7 | C10 | C9 | H15 | 152.6° | 60.0° |
| H7 | C10 | C11 | H16 | 94.1° | 60.1° |
| H7 | C10 | C11 | H17 | 24.5° | 60.0° |
| H8 | C13 | C12 | H18 | 26.3° | 60.0° |
| H8 | C13 | C12 | H19 | 93.0° | 180.0° |
| H9 | C13 | C12 | H18 | 145.0° | 60.0° |
| H9 | C13 | C12 | H19 | 25.7° | 60.0° |
| H11 | C17 | C18 | H21 | 2.0° | 0.0° |
| H12 | C2 | C3 | H13 | 1.9° | 0.0° |
| H16 | C11 | C12 | H18 | 56.3° | 60.1° |
| H16 | C11 | C12 | H19 | 63.0° | 60.0° |
| H17 | C11 | C12 | H18 | 174.9° | 60.0° |
| H17 | C11 | C12 | H19 | 55.6° | 180.0° |
