IYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.27Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.33Å | |
| C5 | S9 | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.48Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.31Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.42Å | |
| C8 | S9 | sing | 1.75Å | 1.74Å | Aromatic |
| O10 | C18 | sing | 1.43Å | 1.43Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | F17 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | O21 | sing | 1.43Å | 1.44Å | |
| O21 | C22 | sing | 1.36Å | 1.36Å | |
| C22 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | N28 | sing | 1.40Å | 1.44Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.36Å | |
| C29 | O30 | doub | 1.21Å | 1.22Å | |
| C29 | C31 | sing | 1.51Å | 1.53Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| N28 | H17 | sing | 0.97Å | 1.00Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 120.6° | 121.0° |
| N1 | C2 | N3 | 120.8° | 122.2° |
| N1 | C2 | H7 | 119.6° | 118.9° |
| N1 | C5 | S9 | 128.4° | 131.1° |
| N1 | C5 | C6 | 122.9° | 119.1° |
| C2 | N3 | C4 | 122.4° | 121.2° |
| N3 | C2 | H7 | 119.6° | 118.9° |
| N3 | C4 | C6 | 120.2° | 119.0° |
| N3 | C4 | O10 | 113.4° | 120.5° |
| C6 | C4 | O10 | 126.3° | 120.5° |
| C4 | C6 | C5 | 113.0° | 117.6° |
| C4 | C6 | C7 | 136.8° | 130.3° |
| C4 | O10 | C18 | 114.6° | 117.0° |
| S9 | C5 | C6 | 108.7° | 109.9° |
| C5 | S9 | C8 | 96.4° | 92.4° |
| C5 | C6 | C7 | 110.2° | 112.0° |
| C6 | C7 | C8 | 118.8° | 114.4° |
| C6 | C7 | C11 | 125.1° | 122.8° |
| C8 | C7 | C11 | 116.1° | 122.8° |
| C7 | C8 | S9 | 105.9° | 111.3° |
| C7 | C8 | H1 | 127.0° | 124.3° |
| C7 | C11 | C16 | 123.4° | 120.1° |
| C7 | C11 | C12 | 113.8° | 120.1° |
| S9 | C8 | H1 | 127.1° | 124.4° |
| O10 | C18 | C19 | 105.9° | 109.4° |
| O10 | C18 | H10 | 110.4° | 109.5° |
| O10 | C18 | H11 | 110.4° | 109.5° |
| C16 | C11 | C12 | 122.8° | 119.8° |
| C11 | C16 | C15 | 117.8° | 119.9° |
| C11 | C16 | H9 | 121.1° | 120.0° |
| C11 | C12 | C13 | 119.7° | 119.8° |
| C11 | C12 | H8 | 120.2° | 120.1° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H2 | 120.1° | 119.9° |
| C13 | C12 | H8 | 120.1° | 120.0° |
| C13 | C14 | C15 | 121.6° | 120.2° |
| C13 | C14 | F17 | 115.4° | 119.9° |
| C14 | C13 | H2 | 120.1° | 120.0° |
| C15 | C14 | F17 | 123.1° | 119.8° |
| C14 | C15 | C16 | 118.3° | 120.1° |
| C14 | C15 | H3 | 120.9° | 119.9° |
| C16 | C15 | H3 | 120.9° | 120.0° |
| C15 | C16 | H9 | 121.1° | 120.0° |
| C18 | C19 | C20 | 110.9° | 109.5° |
| C19 | C18 | H10 | 110.4° | 109.5° |
| C19 | C18 | H11 | 110.4° | 109.5° |
| C18 | C19 | H12 | 109.1° | 109.5° |
| C18 | C19 | H13 | 109.1° | 109.5° |
| C19 | C20 | O21 | 112.1° | 109.5° |
| C19 | C20 | H4 | 108.8° | 109.4° |
| C19 | C20 | H5 | 108.8° | 109.4° |
| C20 | C19 | H12 | 109.1° | 109.4° |
| C20 | C19 | H13 | 109.1° | 109.4° |
| C20 | O21 | C22 | 118.7° | 117.0° |
| O21 | C20 | H4 | 108.8° | 109.6° |
| O21 | C20 | H5 | 108.8° | 109.5° |
| O21 | C22 | C23 | 115.2° | 120.0° |
| O21 | C22 | C27 | 122.0° | 120.0° |
| C23 | C22 | C27 | 122.7° | 120.0° |
| C22 | C23 | C24 | 119.3° | 119.9° |
| C22 | C23 | H14 | 120.4° | 120.0° |
| C22 | C27 | C26 | 118.2° | 120.1° |
| C22 | C27 | H16 | 120.9° | 120.0° |
| C23 | C24 | C25 | 118.6° | 119.9° |
| C23 | C24 | N28 | 117.9° | 120.0° |
| C24 | C23 | H14 | 120.3° | 120.1° |
| C25 | C24 | N28 | 123.4° | 120.0° |
| C24 | C25 | C26 | 121.3° | 120.0° |
| C24 | C25 | H15 | 119.4° | 120.0° |
| C24 | N28 | C29 | 122.8° | 120.0° |
| C24 | N28 | H17 | 118.6° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.1° |
| C25 | C26 | H6 | 120.1° | 120.0° |
| C26 | C25 | H15 | 119.4° | 119.9° |
| C27 | C26 | H6 | 120.1° | 119.9° |
| C26 | C27 | H16 | 120.9° | 120.0° |
| N28 | C29 | O30 | 117.1° | 120.0° |
| N28 | C29 | C31 | 122.5° | 120.0° |
| C29 | N28 | H17 | 118.6° | 120.0° |
| O30 | C29 | C31 | 120.4° | 120.0° |
| C29 | C31 | H18 | 109.5° | 109.5° |
| C29 | C31 | H19 | 109.5° | 109.5° |
| C29 | C31 | H20 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H18 | C31 | H19 | 109.5° | 109.4° |
| H18 | C31 | H20 | 109.5° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H7 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 1.7° | 0.0° |
| C2 | N1 | C5 | S9 | 178.8° | 180.0° |
| C2 | N1 | C5 | C6 | 0.8° | 0.0° |
| C5 | N1 | C2 | N3 | 0.9° | 0.0° |
| N1 | C5 | C6 | C4 | 1.4° | 0.0° |
| N1 | C5 | S9 | C6 | 178.2° | 179.9° |
| N1 | C5 | C6 | C7 | 178.7° | 180.0° |
| N1 | C5 | S9 | C8 | 177.8° | 180.0° |
| C5 | N1 | C2 | H7 | 179.1° | 180.0° |
| C2 | N3 | C4 | C6 | 2.3° | 0.0° |
| C2 | N3 | C4 | O10 | 178.9° | 180.0° |
| N3 | C4 | C6 | O10 | 178.6° | 180.0° |
| N3 | C4 | C6 | C5 | 2.1° | 0.0° |
| N3 | C4 | C6 | C7 | 177.9° | 180.0° |
| N3 | C4 | O10 | C18 | 4.0° | 0.0° |
| C4 | N3 | C2 | H7 | 178.3° | 180.0° |
| C4 | C6 | C5 | S9 | 179.6° | 180.0° |
| C4 | C6 | C5 | C7 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 178.8° | 180.0° |
| C4 | C6 | C7 | C11 | 0.9° | 0.1° |
| C6 | C4 | O10 | C18 | 177.3° | 179.9° |
| O10 | C4 | C6 | C5 | 179.3° | 179.9° |
| O10 | C4 | C6 | C7 | 0.7° | 0.1° |
| C4 | O10 | C18 | C19 | 167.2° | 180.0° |
| C4 | O10 | C18 | H10 | 47.8° | 60.0° |
| C4 | O10 | C18 | H11 | 73.3° | 60.0° |
| S9 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | S9 | C8 | C7 | 1.0° | 0.0° |
| C5 | S9 | C8 | H1 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C5 | C6 | C7 | C11 | 179.1° | 179.9° |
| C6 | C5 | S9 | C8 | 0.3° | 0.0° |
| C6 | C7 | C8 | C11 | 178.1° | 179.9° |
| C6 | C7 | C8 | S9 | 1.4° | 0.0° |
| C6 | C7 | C11 | C16 | 124.1° | 130.0° |
| C6 | C7 | C11 | C12 | 57.5° | 49.2° |
| C6 | C7 | C8 | H1 | 178.6° | 180.0° |
| C7 | C8 | S9 | H1 | 180.0° | 180.0° |
| C8 | C7 | C11 | C16 | 58.0° | 50.0° |
| C8 | C7 | C11 | C12 | 120.4° | 130.7° |
| C11 | C7 | C8 | S9 | 179.5° | 180.0° |
| C7 | C11 | C16 | C12 | 178.2° | 179.2° |
| C7 | C11 | C12 | C13 | 178.8° | 179.7° |
| C7 | C11 | C16 | C15 | 179.5° | 180.0° |
| C11 | C7 | C8 | H1 | 0.5° | 0.0° |
| C7 | C11 | C12 | H8 | 1.3° | 0.3° |
| C7 | C11 | C16 | H9 | 0.5° | 0.1° |
| O10 | C18 | C19 | H10 | 119.4° | 120.0° |
| O10 | C18 | C19 | H11 | 119.4° | 120.0° |
| O10 | C18 | C19 | C20 | 90.2° | 180.0° |
| O10 | C18 | H10 | H11 | 121.7° | 120.0° |
| O10 | C18 | C19 | H12 | 149.6° | 60.0° |
| O10 | C18 | C19 | H13 | 30.1° | 60.0° |
| C16 | C11 | C12 | C13 | 2.8° | 0.5° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H9 | 180.0° | 180.0° |
| C11 | C16 | C15 | H3 | 179.9° | 180.0° |
| C16 | C11 | C12 | H8 | 177.1° | 179.5° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 3.0° | 0.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.8° |
| C11 | C12 | C13 | H2 | 177.1° | 179.7° |
| C12 | C11 | C16 | H9 | 178.7° | 179.3° |
| C12 | C13 | C14 | H2 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 1.7° | 0.3° |
| C12 | C13 | C14 | F17 | 179.2° | 179.7° |
| C13 | C14 | C15 | F17 | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H3 | 179.9° | 179.5° |
| C14 | C13 | C12 | H8 | 177.0° | 180.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.5° |
| C15 | C14 | C13 | H2 | 178.4° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 179.5° |
| F17 | C14 | C15 | C16 | 179.2° | 180.0° |
| F17 | C14 | C13 | H2 | 0.8° | 0.0° |
| F17 | C14 | C15 | H3 | 0.8° | 0.5° |
| C18 | C19 | C20 | H12 | 120.2° | 120.0° |
| C18 | C19 | C20 | H13 | 120.2° | 120.1° |
| C18 | C19 | C20 | O21 | 118.1° | 180.0° |
| C18 | C19 | C20 | H4 | 2.2° | 59.9° |
| C18 | C19 | C20 | H5 | 121.5° | 60.0° |
| C19 | C18 | H10 | H11 | 121.6° | 120.0° |
| C18 | C19 | H12 | H13 | 119.3° | 120.1° |
| C19 | C20 | O21 | H4 | 120.4° | 120.0° |
| C19 | C20 | O21 | H5 | 120.4° | 120.0° |
| C19 | C20 | O21 | C22 | 169.6° | 180.0° |
| C19 | C20 | H4 | H5 | 118.8° | 119.9° |
| C20 | C19 | C18 | H10 | 29.3° | 60.0° |
| C20 | C19 | C18 | H11 | 150.4° | 60.0° |
| C20 | C19 | H12 | H13 | 119.4° | 119.9° |
| C20 | O21 | C22 | C23 | 12.1° | 180.0° |
| C20 | O21 | C22 | C27 | 169.0° | 0.2° |
| O21 | C20 | H4 | H5 | 118.8° | 120.0° |
| O21 | C20 | C19 | H12 | 121.7° | 60.0° |
| O21 | C20 | C19 | H13 | 2.1° | 59.9° |
| O21 | C22 | C23 | C27 | 178.8° | 179.8° |
| O21 | C22 | C23 | C24 | 178.7° | 179.7° |
| O21 | C22 | C27 | C26 | 179.9° | 179.7° |
| C22 | O21 | C20 | H4 | 70.0° | 59.9° |
| C22 | O21 | C20 | H5 | 49.2° | 60.1° |
| O21 | C22 | C23 | H14 | 1.3° | 0.2° |
| O21 | C22 | C27 | H16 | 0.1° | 0.2° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 2.1° | 0.1° |
| C22 | C23 | C24 | N28 | 179.2° | 180.0° |
| C23 | C22 | C27 | C26 | 1.4° | 0.1° |
| C23 | C22 | C27 | H16 | 178.6° | 180.0° |
| C27 | C22 | C23 | C24 | 2.5° | 0.1° |
| C22 | C27 | C26 | C25 | 0.0° | 0.1° |
| C22 | C27 | C26 | H16 | 180.0° | 179.9° |
| C22 | C27 | C26 | H6 | 179.9° | 180.0° |
| C27 | C22 | C23 | H14 | 177.6° | 180.0° |
| C23 | C24 | C25 | N28 | 177.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.7° | 0.1° |
| C23 | C24 | N28 | C29 | 179.6° | 146.6° |
| C23 | C24 | C25 | H15 | 179.3° | 179.9° |
| C23 | C24 | N28 | H17 | 0.4° | 33.4° |
| C24 | C25 | C26 | H15 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C24 | N28 | C29 | 2.6° | 33.3° |
| C24 | C25 | C26 | H6 | 179.6° | 180.0° |
| C25 | C24 | C23 | H14 | 178.0° | 180.0° |
| C25 | C24 | N28 | H17 | 177.4° | 146.7° |
| N28 | C24 | C25 | C26 | 177.7° | 180.0° |
| C24 | N28 | C29 | H17 | 180.0° | 179.9° |
| C24 | N28 | C29 | O30 | 3.8° | 5.3° |
| C24 | N28 | C29 | C31 | 177.0° | 174.8° |
| N28 | C24 | C23 | H14 | 0.8° | 0.1° |
| N28 | C24 | C25 | H15 | 2.3° | 0.0° |
| C25 | C26 | C27 | H6 | 180.0° | 179.9° |
| C25 | C26 | C27 | H16 | 179.9° | 180.0° |
| C27 | C26 | C25 | H15 | 179.6° | 179.9° |
| N28 | C29 | O30 | C31 | 179.2° | 179.9° |
| N28 | C29 | C31 | H18 | 179.2° | 0.1° |
| N28 | C29 | C31 | H19 | 59.2° | 120.1° |
| N28 | C29 | C31 | H20 | 60.8° | 120.0° |
| O30 | C29 | N28 | H17 | 176.2° | 174.7° |
| O30 | C29 | C31 | H18 | 0.0° | 180.0° |
| O30 | C29 | C31 | H19 | 120.0° | 60.0° |
| O30 | C29 | C31 | H20 | 120.0° | 59.9° |
| C31 | C29 | N28 | H17 | 3.0° | 5.2° |
| C29 | C31 | H18 | H19 | 120.0° | 120.0° |
| C29 | C31 | H18 | H20 | 120.0° | 120.1° |
| C29 | C31 | H19 | H20 | 120.0° | 120.0° |
| H2 | C13 | C12 | H8 | 3.0° | 0.3° |
| H3 | C15 | C16 | H9 | 0.1° | 0.0° |
| H4 | C20 | C19 | H12 | 118.0° | 60.1° |
| H4 | C20 | C19 | H13 | 122.5° | 180.0° |
| H5 | C20 | C19 | H12 | 1.3° | 180.0° |
| H5 | C20 | C19 | H13 | 118.3° | 60.1° |
| H6 | C26 | C25 | H15 | 0.4° | 0.0° |
| H6 | C26 | C27 | H16 | 0.1° | 0.1° |
| H10 | C18 | C19 | H12 | 90.9° | 60.0° |
| H10 | C18 | C19 | H13 | 149.5° | 180.0° |
| H11 | C18 | C19 | H12 | 30.2° | 180.0° |
| H11 | C18 | C19 | H13 | 89.4° | 60.0° |
| H18 | C31 | H19 | H20 | 120.0° | 120.0° |
