A1D5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| N4 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.31Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| C4 | N2 | sing | 1.38Å | 1.33Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | O3 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.35Å | |
| C5 | C14 | sing | 1.48Å | 1.49Å | |
| C9 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C10 | sing | 1.36Å | 1.34Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | BR1 | sing | 1.89Å | 1.89Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | BR2 | sing | 1.89Å | 1.90Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | N1 | 112.0° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C2 | C3 | H7 | 108.8° | 109.5° |
| N4 | C7 | N3 | 127.0° | 122.2° |
| C7 | N4 | C4 | 117.6° | 121.0° |
| N4 | C7 | H16 | 116.5° | 118.9° |
| C7 | N3 | C6 | 116.4° | 121.0° |
| N3 | C7 | H16 | 116.5° | 118.9° |
| C3 | N1 | S1 | 121.0° | 120.0° |
| N1 | C3 | H6 | 108.9° | 109.4° |
| N1 | C3 | H7 | 108.8° | 109.5° |
| C3 | N1 | H19 | 106.5° | 120.0° |
| O1 | S1 | N1 | 107.4° | 106.4° |
| O1 | S1 | N2 | 107.9° | 106.4° |
| O1 | S1 | O2 | 119.8° | 123.1° |
| N4 | C4 | N2 | 117.4° | 120.6° |
| N4 | C4 | C5 | 119.6° | 118.9° |
| N3 | C6 | C5 | 122.1° | 119.0° |
| N3 | C6 | O3 | 118.9° | 120.5° |
| N1 | S1 | N2 | 110.8° | 107.2° |
| N1 | S1 | O2 | 105.5° | 106.4° |
| S1 | N1 | H19 | 106.5° | 120.0° |
| N2 | S1 | O2 | 105.4° | 106.4° |
| S1 | N2 | C4 | 127.2° | 120.0° |
| S1 | N2 | H20 | 104.9° | 120.0° |
| N2 | C4 | C5 | 123.0° | 120.6° |
| C4 | N2 | H20 | 104.8° | 120.0° |
| C4 | C5 | C6 | 117.4° | 118.0° |
| C4 | C5 | C14 | 120.9° | 121.0° |
| O3 | C8 | C9 | 108.3° | 109.4° |
| C8 | O3 | C6 | 117.0° | 117.0° |
| O3 | C8 | H8 | 109.7° | 109.5° |
| O3 | C8 | H9 | 109.8° | 109.4° |
| C8 | C9 | O4 | 108.2° | 109.5° |
| C9 | C8 | H8 | 109.8° | 109.5° |
| C9 | C8 | H9 | 109.8° | 109.4° |
| C8 | C9 | H10 | 109.8° | 109.4° |
| C8 | C9 | H11 | 109.8° | 109.4° |
| C5 | C6 | O3 | 119.1° | 120.5° |
| C6 | C5 | C14 | 121.8° | 121.0° |
| C5 | C14 | C19 | 121.0° | 120.1° |
| C5 | C14 | C15 | 121.4° | 120.1° |
| C9 | O4 | C10 | 117.4° | 117.0° |
| O4 | C9 | H10 | 109.8° | 109.5° |
| O4 | C9 | H11 | 109.8° | 109.5° |
| O4 | C10 | N5 | 116.6° | 119.2° |
| O4 | C10 | N6 | 116.7° | 119.2° |
| C19 | C14 | C15 | 117.5° | 119.8° |
| C14 | C19 | C18 | 121.6° | 119.9° |
| C14 | C19 | H18 | 119.2° | 120.1° |
| C14 | C15 | C16 | 121.6° | 119.9° |
| C14 | C15 | H14 | 119.2° | 120.1° |
| N5 | C10 | N6 | 126.7° | 121.7° |
| C10 | N5 | C11 | 116.3° | 120.8° |
| C10 | N6 | C13 | 116.3° | 120.8° |
| N5 | C11 | C12 | 121.6° | 119.2° |
| N5 | C11 | H12 | 119.2° | 120.4° |
| C19 | C18 | C17 | 119.0° | 120.1° |
| C19 | C18 | H17 | 120.5° | 120.0° |
| C18 | C19 | H18 | 119.2° | 120.0° |
| C15 | C16 | C17 | 119.0° | 120.1° |
| C16 | C15 | H14 | 119.2° | 120.1° |
| C15 | C16 | H15 | 120.5° | 119.9° |
| N6 | C13 | C12 | 121.6° | 119.2° |
| N6 | C13 | H13 | 119.2° | 120.5° |
| C11 | C12 | C13 | 117.6° | 118.5° |
| C11 | C12 | BR1 | 121.2° | 120.7° |
| C12 | C11 | H12 | 119.2° | 120.4° |
| C13 | C12 | BR1 | 121.2° | 120.8° |
| C12 | C13 | H13 | 119.2° | 120.3° |
| C18 | C17 | C16 | 121.3° | 120.3° |
| C18 | C17 | BR2 | 119.3° | 119.9° |
| C17 | C18 | H17 | 120.5° | 119.9° |
| C16 | C17 | BR2 | 119.5° | 119.9° |
| C17 | C16 | H15 | 120.5° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C1 | C2 | C3 | N1 | 61.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 119.0° | 120.0° |
| C1 | C2 | C3 | H6 | 59.2° | 60.0° |
| C1 | C2 | C3 | H7 | 178.4° | 60.0° |
| C2 | C3 | N1 | H6 | 120.4° | 120.0° |
| C2 | C3 | N1 | H7 | 120.4° | 120.1° |
| C2 | C3 | N1 | S1 | 77.3° | 165.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.0° | 120.0° |
| C2 | C3 | H6 | H7 | 118.8° | 120.0° |
| C2 | C3 | N1 | H19 | 44.3° | 15.0° |
| N4 | C7 | N3 | H16 | 180.0° | 179.4° |
| N4 | C7 | N3 | C6 | 0.1° | 0.3° |
| C7 | N4 | C4 | N2 | 179.9° | 179.8° |
| C7 | N4 | C4 | C5 | 0.3° | 0.5° |
| N3 | C7 | N4 | C4 | 0.1° | 0.5° |
| C7 | N3 | C6 | C5 | 0.3° | 0.0° |
| C7 | N3 | C6 | O3 | 179.8° | 180.0° |
| C3 | N1 | S1 | O1 | 59.6° | 178.5° |
| C3 | N1 | S1 | H19 | 121.6° | 180.0° |
| C3 | N1 | S1 | N2 | 57.9° | 64.9° |
| C3 | N1 | S1 | O2 | 171.5° | 48.6° |
| N1 | C3 | C2 | H4 | 178.4° | 60.0° |
| N1 | C3 | C2 | H5 | 59.1° | 59.9° |
| N1 | C3 | H6 | H7 | 118.9° | 120.0° |
| O1 | S1 | N1 | N2 | 117.5° | 113.6° |
| O1 | S1 | N1 | O2 | 128.8° | 132.9° |
| O1 | S1 | N2 | O2 | 129.1° | 132.9° |
| O1 | S1 | N2 | C4 | 43.1° | 48.5° |
| O1 | S1 | N1 | H19 | 62.0° | 1.4° |
| O1 | S1 | N2 | H20 | 79.3° | 131.5° |
| N4 | C4 | N2 | S1 | 15.3° | 0.3° |
| N4 | C4 | N2 | C5 | 179.7° | 179.7° |
| N4 | C4 | C5 | C6 | 0.5° | 0.3° |
| N4 | C4 | C5 | C14 | 179.7° | 179.8° |
| C4 | N4 | C7 | H16 | 179.9° | 179.9° |
| N4 | C4 | N2 | H20 | 107.1° | 179.8° |
| N3 | C6 | C5 | C4 | 0.5° | 0.0° |
| N3 | C6 | O3 | C8 | 6.2° | 0.0° |
| N3 | C6 | C5 | O3 | 180.0° | 179.9° |
| N3 | C6 | C5 | C14 | 179.7° | 180.0° |
| C6 | N3 | C7 | H16 | 179.9° | 179.7° |
| N1 | S1 | N2 | O2 | 113.7° | 113.5° |
| N1 | S1 | N2 | C4 | 74.2° | 65.0° |
| S1 | N1 | C3 | H6 | 162.3° | 45.0° |
| S1 | N1 | C3 | H7 | 43.1° | 74.9° |
| N1 | S1 | N2 | H20 | 163.5° | 115.0° |
| S1 | N2 | C4 | H20 | 122.4° | 180.0° |
| S1 | N2 | C4 | C5 | 165.0° | 180.0° |
| N2 | S1 | N1 | H19 | 179.5° | 115.0° |
| O2 | S1 | N2 | C4 | 172.2° | 178.6° |
| O2 | S1 | N1 | H19 | 66.9° | 131.5° |
| O2 | S1 | N2 | H20 | 49.8° | 1.4° |
| N2 | C4 | C5 | C6 | 179.8° | 180.0° |
| N2 | C4 | C5 | C14 | 0.6° | 0.0° |
| C4 | C5 | C6 | C14 | 179.2° | 180.0° |
| C4 | C5 | C6 | O3 | 179.5° | 180.0° |
| C4 | C5 | C14 | C19 | 129.4° | 115.0° |
| C4 | C5 | C14 | C15 | 47.7° | 64.7° |
| C5 | C4 | N2 | H20 | 72.6° | 0.0° |
| O3 | C8 | C9 | H8 | 119.8° | 120.0° |
| O3 | C8 | C9 | H9 | 119.8° | 119.9° |
| C8 | O3 | C6 | C5 | 173.8° | 180.0° |
| O3 | C8 | C9 | O4 | 57.8° | 65.0° |
| O3 | C8 | H8 | H9 | 120.5° | 120.0° |
| O3 | C8 | C9 | H10 | 177.6° | 175.0° |
| O3 | C8 | C9 | H11 | 62.0° | 55.0° |
| C9 | C8 | O3 | C6 | 170.2° | 180.0° |
| C8 | C9 | O4 | H10 | 119.8° | 120.0° |
| C8 | C9 | O4 | H11 | 119.8° | 119.9° |
| C8 | C9 | O4 | C10 | 177.0° | 180.0° |
| C9 | C8 | H8 | H9 | 120.5° | 120.0° |
| C8 | C9 | H10 | H11 | 120.6° | 119.9° |
| C6 | C5 | C14 | C19 | 49.7° | 65.0° |
| C6 | C5 | C14 | C15 | 133.2° | 115.3° |
| O3 | C6 | C5 | C14 | 0.4° | 0.1° |
| C6 | O3 | C8 | H8 | 50.4° | 60.0° |
| C6 | O3 | C8 | H9 | 69.9° | 60.0° |
| C5 | C14 | C19 | C15 | 177.2° | 179.7° |
| C5 | C14 | C19 | C18 | 178.9° | 179.7° |
| C5 | C14 | C15 | C16 | 179.0° | 180.0° |
| C5 | C14 | C15 | H14 | 1.0° | 0.0° |
| C5 | C14 | C19 | H18 | 1.1° | 0.1° |
| C9 | O4 | C10 | N5 | 9.8° | 180.0° |
| C9 | O4 | C10 | N6 | 169.4° | 0.3° |
| O4 | C9 | C8 | H8 | 62.0° | 175.0° |
| O4 | C9 | C8 | H9 | 177.6° | 55.0° |
| O4 | C9 | H10 | H11 | 120.5° | 120.0° |
| O4 | C10 | N5 | N6 | 179.1° | 179.7° |
| O4 | C10 | N5 | C11 | 179.7° | 179.7° |
| O4 | C10 | N6 | C13 | 179.6° | 179.7° |
| C10 | O4 | C9 | H10 | 57.2° | 60.0° |
| C10 | O4 | C9 | H11 | 63.2° | 60.1° |
| C14 | C19 | C18 | H18 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 1.8° | 0.3° |
| C14 | C19 | C18 | C17 | 0.9° | 0.6° |
| C19 | C14 | C15 | H14 | 178.2° | 179.7° |
| C14 | C19 | C18 | H17 | 179.1° | 179.7° |
| C15 | C14 | C19 | C18 | 1.6° | 0.6° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C14 | C15 | C16 | H15 | 178.9° | 180.0° |
| C15 | C14 | C19 | H18 | 178.4° | 179.8° |
| N5 | C10 | N6 | C13 | 0.5° | 0.0° |
| C10 | N5 | C11 | C12 | 0.3° | 0.0° |
| C10 | N5 | C11 | H12 | 179.7° | 180.0° |
| N6 | C10 | N5 | C11 | 0.6° | 0.0° |
| C10 | N6 | C13 | C12 | 0.0° | 0.1° |
| C10 | N6 | C13 | H13 | 180.0° | 179.9° |
| N5 | C11 | C12 | H12 | 180.0° | 179.9° |
| N5 | C11 | C12 | C13 | 0.1° | 0.1° |
| N5 | C11 | C12 | BR1 | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C19 | C18 | C17 | BR2 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | BR2 | 179.9° | 180.0° |
| N6 | C13 | C12 | C11 | 0.2° | 0.1° |
| N6 | C13 | C12 | H13 | 180.0° | 179.9° |
| N6 | C13 | C12 | BR1 | 179.9° | 180.0° |
| C11 | C12 | C13 | BR1 | 179.8° | 179.9° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C13 | C12 | C11 | H12 | 179.9° | 180.0° |
| BR1 | C12 | C11 | H12 | 0.1° | 0.0° |
| BR1 | C12 | C13 | H13 | 0.1° | 0.1° |
| C18 | C17 | C16 | BR2 | 179.8° | 180.0° |
| C18 | C17 | C16 | H15 | 179.7° | 180.0° |
| C17 | C18 | C19 | H18 | 179.1° | 179.7° |
| C17 | C16 | C15 | H14 | 178.9° | 180.0° |
| C16 | C17 | C18 | H17 | 179.8° | 180.0° |
| BR2 | C17 | C16 | H15 | 0.1° | 0.0° |
| BR2 | C17 | C18 | H17 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.6° | 60.0° |
| H1 | C1 | C2 | H5 | 59.7° | 60.0° |
| H2 | C1 | C2 | H4 | 60.4° | 60.0° |
| H2 | C1 | C2 | H5 | 179.7° | 179.9° |
| H3 | C1 | C2 | H4 | 179.7° | 179.9° |
| H3 | C1 | C2 | H5 | 60.4° | 60.0° |
| H4 | C2 | C3 | H6 | 61.2° | 179.9° |
| H4 | C2 | C3 | H7 | 58.0° | 60.1° |
| H5 | C2 | C3 | H6 | 179.5° | 60.0° |
| H5 | C2 | C3 | H7 | 61.3° | 180.0° |
| H6 | C3 | N1 | H19 | 76.1° | 135.0° |
| H7 | C3 | N1 | H19 | 164.6° | 105.0° |
| H8 | C8 | C9 | H10 | 57.8° | 54.9° |
| H8 | C8 | C9 | H11 | 178.2° | 65.0° |
| H9 | C8 | C9 | H10 | 62.5° | 65.1° |
| H9 | C8 | C9 | H11 | 57.8° | 174.9° |
| H14 | C15 | C16 | H15 | 1.2° | 0.0° |
| H17 | C18 | C19 | H18 | 0.9° | 0.0° |
