A1IDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | S12 | doub | 1.42Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | S12 | sing | 1.76Å | 1.78Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| S12 | O13 | doub | 1.42Å | 1.50Å | |
| S12 | N11 | sing | 1.66Å | 1.63Å | |
| N11 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O27 | doub | 1.22Å | 1.23Å | |
| C10 | C9 | sing | 1.47Å | 1.52Å | |
| C28 | C9 | doub | 1.36Å | 1.33Å | Aromatic |
| C28 | C29 | sing | 1.42Å | 1.33Å | Aromatic |
| C9 | O8 | sing | 1.35Å | 1.36Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C30 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| O8 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.34Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| N3 | C5 | sing | 1.46Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C25 | C24 | C23 | 119.8° | 120.2° |
| C25 | C24 | H10 | 120.1° | 119.9° |
| C24 | C25 | H20 | 120.0° | 119.9° |
| C25 | C26 | C21 | 120.3° | 119.9° |
| C25 | C26 | H11 | 119.8° | 120.1° |
| C26 | C25 | H20 | 120.1° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.2° |
| C23 | C24 | H10 | 120.1° | 119.9° |
| C24 | C23 | H19 | 119.8° | 119.9° |
| C26 | C21 | C22 | 119.7° | 119.8° |
| C26 | C21 | C20 | 120.5° | 120.1° |
| C21 | C26 | H11 | 119.9° | 120.1° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H9 | 120.0° | 120.1° |
| C22 | C23 | H19 | 119.9° | 119.9° |
| C22 | C21 | C20 | 119.8° | 120.1° |
| C21 | C22 | H9 | 120.0° | 120.1° |
| C21 | C20 | C19 | 117.8° | 120.1° |
| C21 | C20 | C15 | 122.7° | 120.1° |
| C20 | C19 | C18 | 120.9° | 119.9° |
| C19 | C20 | C15 | 119.4° | 119.8° |
| C20 | C19 | H18 | 119.6° | 120.1° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H17 | 120.0° | 120.0° |
| C18 | C19 | H18 | 119.6° | 120.0° |
| C20 | C15 | C16 | 119.0° | 119.9° |
| C20 | C15 | S12 | 123.4° | 120.1° |
| C18 | C17 | C16 | 119.4° | 120.2° |
| C18 | C17 | H8 | 120.3° | 119.9° |
| C17 | C18 | H17 | 120.0° | 119.9° |
| O14 | S12 | C15 | 108.9° | 106.3° |
| O14 | S12 | O13 | 110.5° | 123.1° |
| O14 | S12 | N11 | 109.1° | 106.4° |
| C16 | C15 | S12 | 117.6° | 120.1° |
| C15 | C16 | C17 | 121.4° | 120.2° |
| C15 | C16 | H16 | 119.3° | 119.9° |
| C15 | S12 | O13 | 111.6° | 106.4° |
| C15 | S12 | N11 | 106.8° | 107.2° |
| C16 | C17 | H8 | 120.3° | 119.9° |
| C17 | C16 | H16 | 119.3° | 119.9° |
| O13 | S12 | N11 | 109.8° | 106.4° |
| S12 | N11 | C10 | 118.9° | 120.0° |
| S12 | N11 | H15 | 120.5° | 120.0° |
| N11 | C10 | O27 | 124.4° | 120.0° |
| N11 | C10 | C9 | 116.5° | 120.0° |
| C10 | N11 | H15 | 120.6° | 120.0° |
| O27 | C10 | C9 | 119.1° | 120.0° |
| C10 | C9 | C28 | 126.8° | 125.3° |
| C10 | C9 | O8 | 121.8° | 125.2° |
| C9 | C28 | C29 | 107.1° | 106.9° |
| C28 | C9 | O8 | 111.4° | 109.5° |
| C9 | C28 | H12 | 126.4° | 126.5° |
| C28 | C29 | C30 | 132.0° | 133.7° |
| C28 | C29 | C7 | 108.5° | 106.3° |
| C29 | C28 | H12 | 126.4° | 126.5° |
| C9 | O8 | C7 | 105.5° | 109.8° |
| C30 | C29 | C7 | 119.6° | 119.9° |
| C29 | C30 | C1 | 119.7° | 119.9° |
| C29 | C30 | H14 | 120.1° | 120.0° |
| C29 | C7 | O8 | 107.4° | 107.4° |
| C29 | C7 | C6 | 120.7° | 119.4° |
| C30 | C1 | C2 | 120.8° | 120.4° |
| C30 | C1 | H13 | 119.6° | 119.8° |
| C1 | C30 | H14 | 120.1° | 120.1° |
| O8 | C7 | C6 | 131.9° | 133.1° |
| C7 | C6 | C2 | 120.0° | 119.8° |
| C7 | C6 | H7 | 120.0° | 120.1° |
| C1 | C2 | C6 | 119.2° | 120.5° |
| C1 | C2 | N3 | 119.7° | 119.7° |
| C2 | C1 | H13 | 119.6° | 119.8° |
| C6 | C2 | N3 | 121.0° | 119.8° |
| C2 | C6 | H7 | 120.0° | 120.1° |
| C2 | N3 | C4 | 120.0° | 120.0° |
| C2 | N3 | C5 | 121.4° | 120.0° |
| C4 | N3 | C5 | 118.6° | 120.0° |
| N3 | C4 | H1 | 109.5° | 109.5° |
| N3 | C4 | H2 | 109.5° | 109.4° |
| N3 | C4 | H3 | 109.5° | 109.4° |
| N3 | C5 | H4 | 109.5° | 109.5° |
| N3 | C5 | H5 | 109.5° | 109.5° |
| N3 | C5 | H6 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H4 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H20 | 180.0° | 179.1° |
| C25 | C24 | C23 | H10 | 180.0° | 179.4° |
| C24 | C25 | C26 | C21 | 0.6° | 0.6° |
| C25 | C24 | C23 | C22 | 0.0° | 0.6° |
| C24 | C25 | C26 | H11 | 179.4° | 179.5° |
| C25 | C24 | C23 | H19 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.9° |
| C25 | C26 | C21 | H11 | 180.0° | 179.9° |
| C25 | C26 | C21 | C22 | 1.0° | 0.0° |
| C25 | C26 | C21 | C20 | 179.7° | 179.7° |
| C26 | C25 | C24 | H10 | 179.9° | 179.8° |
| C24 | C23 | C22 | H19 | 180.0° | 179.4° |
| C24 | C23 | C22 | C21 | 0.4° | 0.0° |
| C24 | C23 | C22 | H9 | 179.5° | 179.9° |
| C23 | C24 | C25 | H20 | 179.9° | 180.0° |
| C26 | C21 | C22 | C23 | 0.9° | 0.2° |
| C26 | C21 | C22 | C20 | 178.7° | 179.8° |
| C26 | C21 | C20 | C19 | 105.6° | 123.2° |
| C26 | C21 | C20 | C15 | 74.6° | 56.8° |
| C26 | C21 | C22 | H9 | 179.1° | 179.8° |
| C21 | C26 | C25 | H20 | 179.4° | 179.7° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 179.6° | 180.0° |
| C22 | C23 | C24 | H10 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 73.1° | 56.6° |
| C22 | C21 | C20 | C15 | 106.7° | 123.4° |
| C22 | C21 | C26 | H11 | 179.0° | 180.0° |
| C21 | C22 | C23 | H19 | 179.6° | 179.5° |
| C21 | C20 | C19 | C15 | 179.8° | 180.0° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C21 | C20 | C15 | C16 | 179.7° | 180.0° |
| C21 | C20 | C15 | S12 | 0.5° | 0.3° |
| C20 | C21 | C22 | H9 | 0.4° | 0.0° |
| C20 | C21 | C26 | H11 | 0.3° | 0.2° |
| C21 | C20 | C19 | H18 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.2° |
| C19 | C20 | C15 | C16 | 0.5° | 0.0° |
| C19 | C20 | C15 | S12 | 179.7° | 179.8° |
| C20 | C19 | C18 | H17 | 179.9° | 179.8° |
| C18 | C19 | C20 | C15 | 0.3° | 0.0° |
| C19 | C18 | C17 | H17 | 180.0° | 179.6° |
| C19 | C18 | C17 | C16 | 0.1° | 0.5° |
| C19 | C18 | C17 | H8 | 179.9° | 180.0° |
| C20 | C15 | S12 | O14 | 60.4° | 81.9° |
| C20 | C15 | C16 | S12 | 179.3° | 179.8° |
| C20 | C15 | C16 | C17 | 0.5° | 0.2° |
| C20 | C15 | S12 | O13 | 61.9° | 51.0° |
| C20 | C15 | S12 | N11 | 178.1° | 164.6° |
| C20 | C15 | C16 | H16 | 179.5° | 179.8° |
| C15 | C20 | C19 | H18 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.5° |
| C18 | C17 | C16 | H8 | 180.0° | 179.5° |
| C18 | C17 | C16 | H16 | 179.6° | 179.5° |
| C17 | C18 | C19 | H18 | 179.9° | 179.8° |
| O14 | S12 | C15 | C16 | 118.9° | 97.9° |
| O14 | S12 | C15 | O13 | 122.2° | 132.9° |
| O14 | S12 | C15 | N11 | 117.7° | 113.6° |
| O14 | S12 | O13 | N11 | 120.4° | 123.0° |
| O14 | S12 | N11 | C10 | 161.6° | 178.3° |
| O14 | S12 | N11 | H15 | 18.4° | 1.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | S12 | O13 | 118.9° | 129.2° |
| C16 | C15 | S12 | N11 | 1.1° | 15.6° |
| C15 | C16 | C17 | H8 | 179.6° | 180.0° |
| S12 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | S12 | O13 | N11 | 118.2° | 114.1° |
| C15 | S12 | N11 | C10 | 80.8° | 64.8° |
| C15 | S12 | N11 | H15 | 99.2° | 115.2° |
| S12 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 179.9° | 180.0° |
| O13 | S12 | N11 | C10 | 40.4° | 48.8° |
| O13 | S12 | N11 | H15 | 139.6° | 131.3° |
| S12 | N11 | C10 | H15 | 180.0° | 180.0° |
| S12 | N11 | C10 | O27 | 2.1° | 5.3° |
| S12 | N11 | C10 | C9 | 177.9° | 174.7° |
| N11 | C10 | O27 | C9 | 180.0° | 180.0° |
| N11 | C10 | C9 | C28 | 4.6° | 179.9° |
| N11 | C10 | C9 | O8 | 175.1° | 0.2° |
| O27 | C10 | C9 | C28 | 175.5° | 0.0° |
| O27 | C10 | C9 | O8 | 4.9° | 179.9° |
| O27 | C10 | N11 | H15 | 177.9° | 174.7° |
| C10 | C9 | C28 | O8 | 179.7° | 179.9° |
| C10 | C9 | C28 | C29 | 179.9° | 180.0° |
| C10 | C9 | O8 | C7 | 179.7° | 180.0° |
| C10 | C9 | C28 | H12 | 0.1° | 0.1° |
| C9 | C10 | N11 | H15 | 2.1° | 5.3° |
| C9 | C28 | C29 | H12 | 180.0° | 179.9° |
| C9 | C28 | C29 | C30 | 179.3° | 179.4° |
| C9 | C28 | C29 | C7 | 0.2° | 0.1° |
| C28 | C9 | O8 | C7 | 0.0° | 0.0° |
| C29 | C28 | C9 | O8 | 0.1° | 0.1° |
| C28 | C29 | C30 | C7 | 179.5° | 179.2° |
| C28 | C29 | C30 | C1 | 179.7° | 180.0° |
| C28 | C29 | C7 | O8 | 0.2° | 0.1° |
| C28 | C29 | C7 | C6 | 179.8° | 179.9° |
| C28 | C29 | C30 | H14 | 0.3° | 0.6° |
| C9 | O8 | C7 | C29 | 0.1° | 0.0° |
| C9 | O8 | C7 | C6 | 179.7° | 180.0° |
| O8 | C9 | C28 | H12 | 179.8° | 179.8° |
| C29 | C30 | C1 | H14 | 180.0° | 179.5° |
| C30 | C29 | C7 | O8 | 179.4° | 179.5° |
| C30 | C29 | C7 | C6 | 0.3° | 0.5° |
| C29 | C30 | C1 | C2 | 0.1° | 0.5° |
| C30 | C29 | C28 | H12 | 0.7° | 0.5° |
| C29 | C30 | C1 | H13 | 179.9° | 179.5° |
| C7 | C29 | C30 | C1 | 0.3° | 0.8° |
| C29 | C7 | O8 | C6 | 179.6° | 180.0° |
| C29 | C7 | C6 | C2 | 0.1° | 0.0° |
| C29 | C7 | C6 | H7 | 179.9° | 179.7° |
| C7 | C29 | C28 | H12 | 179.8° | 179.8° |
| C7 | C29 | C30 | H14 | 179.7° | 179.8° |
| C30 | C1 | C2 | H13 | 180.0° | 180.0° |
| C30 | C1 | C2 | C6 | 0.1° | 0.0° |
| C30 | C1 | C2 | N3 | 179.2° | 179.9° |
| O8 | C7 | C6 | C2 | 179.4° | 180.0° |
| O8 | C7 | C6 | H7 | 0.6° | 0.3° |
| C7 | C6 | C2 | C1 | 0.1° | 0.3° |
| C7 | C6 | C2 | H7 | 180.0° | 179.7° |
| C7 | C6 | C2 | N3 | 179.2° | 179.8° |
| C1 | C2 | C6 | N3 | 179.3° | 179.9° |
| C1 | C2 | N3 | C4 | 0.8° | 180.0° |
| C1 | C2 | N3 | C5 | 176.0° | 0.2° |
| C1 | C2 | C6 | H7 | 179.9° | 180.0° |
| C2 | C1 | C30 | H14 | 179.9° | 180.0° |
| C6 | C2 | N3 | C4 | 179.9° | 0.1° |
| C6 | C2 | N3 | C5 | 3.4° | 179.7° |
| C6 | C2 | C1 | H13 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 176.9° | 179.8° |
| C2 | N3 | C4 | H1 | 180.0° | 90.2° |
| C2 | N3 | C4 | H2 | 60.0° | 29.7° |
| C2 | N3 | C4 | H3 | 60.0° | 149.7° |
| C2 | N3 | C5 | H4 | 180.0° | 179.7° |
| C2 | N3 | C5 | H5 | 60.0° | 59.8° |
| C2 | N3 | C5 | H6 | 60.0° | 60.3° |
| N3 | C2 | C6 | H7 | 0.8° | 0.1° |
| N3 | C2 | C1 | H13 | 0.8° | 0.1° |
| N3 | C4 | H1 | H2 | 120.0° | 119.9° |
| N3 | C4 | H1 | H3 | 120.0° | 120.0° |
| N3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | N3 | C5 | H4 | 3.2° | 0.1° |
| C4 | N3 | C5 | H5 | 123.2° | 120.0° |
| C4 | N3 | C5 | H6 | 116.8° | 119.9° |
| C5 | N3 | C4 | H1 | 3.1° | 90.0° |
| C5 | N3 | C4 | H2 | 116.9° | 150.1° |
| C5 | N3 | C4 | H3 | 123.1° | 30.0° |
| N3 | C5 | H4 | H5 | 120.0° | 119.9° |
| N3 | C5 | H4 | H6 | 120.0° | 120.0° |
| N3 | C5 | H5 | H6 | 120.0° | 120.1° |
| H1 | C4 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H8 | C17 | C16 | H16 | 0.4° | 0.0° |
| H8 | C17 | C18 | H17 | 0.1° | 0.4° |
| H9 | C22 | C23 | H19 | 0.4° | 0.5° |
| H10 | C24 | C23 | H19 | 0.0° | 0.6° |
| H10 | C24 | C25 | H20 | 0.1° | 0.6° |
| H11 | C26 | C25 | H20 | 0.6° | 0.4° |
| H13 | C1 | C30 | H14 | 0.1° | 0.0° |
| H17 | C18 | C19 | H18 | 0.0° | 0.2° |
