A1AQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C04 | sing | 1.53Å | 0.00Å | |
| C10 | C09 | sing | 1.51Å | 0.00Å | |
| C04 | C05 | sing | 1.53Å | 0.00Å | |
| C04 | C03 | sing | 1.53Å | 0.00Å | |
| C04 | C07 | sing | 1.53Å | 0.00Å | |
| C09 | C08 | doub | 1.31Å | 0.00Å | |
| C09 | C11 | sing | 1.51Å | 0.00Å | |
| C08 | C07 | sing | 1.51Å | 0.00Å | |
| C03 | C07 | sing | 1.53Å | 0.00Å | |
| C03 | C02 | sing | 1.51Å | 0.00Å | |
| C02 | O01 | doub | 1.21Å | 0.00Å | |
| C02 | N12 | sing | 1.35Å | 0.00Å | |
| N12 | C13 | sing | 1.39Å | 0.00Å | |
| N14 | C13 | doub | 1.32Å | 0.00Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 0.00Å | Aromatic |
| C13 | C25 | sing | 1.39Å | 0.00Å | Aromatic |
| BR16 | C15 | sing | 1.89Å | 0.00Å | |
| C15 | C17 | doub | 1.39Å | 0.00Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 0.00Å | Aromatic |
| C17 | C24 | sing | 1.40Å | 0.00Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 0.00Å | |
| N23 | C18 | doub | 1.33Å | 0.00Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 0.00Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 0.00Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 0.00Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 0.00Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 0.00Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 0.00Å | |
| C05 | H2 | sing | 1.09Å | 0.00Å | |
| C05 | H3 | sing | 1.09Å | 0.00Å | |
| C05 | H4 | sing | 1.09Å | 0.00Å | |
| C06 | H5 | sing | 1.09Å | 0.00Å | |
| C06 | H6 | sing | 1.09Å | 0.00Å | |
| C06 | H7 | sing | 1.09Å | 0.00Å | |
| C07 | H8 | sing | 1.09Å | 0.00Å | |
| C08 | H9 | sing | 1.08Å | 0.00Å | |
| C10 | H10 | sing | 1.09Å | 0.00Å | |
| C10 | H11 | sing | 1.09Å | 0.00Å | |
| C10 | H12 | sing | 1.09Å | 0.00Å | |
| C11 | H13 | sing | 1.09Å | 0.00Å | |
| C11 | H14 | sing | 1.09Å | 0.00Å | |
| C11 | H15 | sing | 1.09Å | 0.00Å | |
| C20 | H16 | sing | 1.08Å | 0.00Å | |
| C21 | H17 | sing | 1.08Å | 0.00Å | |
| C22 | H18 | sing | 1.08Å | 0.00Å | |
| C24 | H19 | sing | 1.08Å | 0.00Å | |
| C25 | H20 | sing | 1.08Å | 0.00Å | |
| N12 | H21 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C04 | C05 | 90.0° | 115.6° |
| C06 | C04 | C03 | 90.0° | 117.5° |
| C06 | C04 | C07 | 90.0° | 117.5° |
| C04 | C06 | H5 | 90.0° | 109.5° |
| C04 | C06 | H6 | 90.0° | 109.5° |
| C04 | C06 | H7 | 90.0° | 109.4° |
| C10 | C09 | C08 | 90.0° | 120.0° |
| C10 | C09 | C11 | 90.0° | 120.0° |
| C09 | C10 | H10 | 90.0° | 109.5° |
| C09 | C10 | H11 | 90.0° | 109.5° |
| C09 | C10 | H12 | 90.0° | 109.5° |
| C05 | C04 | C03 | 90.0° | 117.5° |
| C05 | C04 | C07 | 90.0° | 117.5° |
| C04 | C05 | H2 | 90.0° | 109.5° |
| C04 | C05 | H3 | 90.0° | 109.5° |
| C04 | C05 | H4 | 90.0° | 109.5° |
| C03 | C04 | C07 | 90.0° | 60.0° |
| C04 | C03 | C07 | 90.0° | 60.0° |
| C04 | C03 | C02 | 90.0° | 117.5° |
| C04 | C03 | H1 | 90.0° | 117.5° |
| C04 | C07 | C08 | 90.0° | 117.5° |
| C04 | C07 | C03 | 90.0° | 60.1° |
| C04 | C07 | H8 | 90.0° | 117.5° |
| C08 | C09 | C11 | 90.0° | 120.0° |
| C09 | C08 | C07 | 90.0° | 120.0° |
| C09 | C08 | H9 | 90.0° | 120.0° |
| C09 | C11 | H13 | 90.0° | 109.5° |
| C09 | C11 | H14 | 90.0° | 109.5° |
| C09 | C11 | H15 | 90.0° | 109.5° |
| C08 | C07 | C03 | 90.0° | 117.5° |
| C08 | C07 | H8 | 90.0° | 115.5° |
| C07 | C08 | H9 | 90.0° | 120.0° |
| C07 | C03 | C02 | 90.0° | 117.5° |
| C07 | C03 | H1 | 90.0° | 117.5° |
| C03 | C07 | H8 | 90.0° | 117.5° |
| C03 | C02 | O01 | 90.0° | 120.0° |
| C03 | C02 | N12 | 90.0° | 120.0° |
| C02 | C03 | H1 | 90.0° | 115.6° |
| O01 | C02 | N12 | 90.0° | 120.0° |
| C02 | N12 | C13 | 90.0° | 120.0° |
| C02 | N12 | H21 | 90.0° | 120.0° |
| N12 | C13 | N14 | 90.0° | 119.6° |
| N12 | C13 | C25 | 90.0° | 119.5° |
| C13 | N12 | H21 | 90.0° | 120.0° |
| C13 | N14 | C15 | 90.0° | 121.7° |
| N14 | C13 | C25 | 90.0° | 120.9° |
| N14 | C15 | BR16 | 90.0° | 119.7° |
| N14 | C15 | C17 | 90.0° | 120.7° |
| C13 | C25 | C24 | 90.0° | 119.2° |
| C13 | C25 | H20 | 90.0° | 120.4° |
| BR16 | C15 | C17 | 90.0° | 119.7° |
| C15 | C17 | C24 | 90.0° | 119.0° |
| C15 | C17 | C18 | 90.0° | 120.5° |
| C25 | C24 | C17 | 90.0° | 118.5° |
| C25 | C24 | H19 | 90.0° | 120.8° |
| C24 | C25 | H20 | 90.0° | 120.4° |
| C24 | C17 | C18 | 90.0° | 120.5° |
| C17 | C24 | H19 | 90.0° | 120.8° |
| C17 | C18 | N23 | 90.0° | 119.2° |
| C17 | C18 | N19 | 90.0° | 119.2° |
| C18 | N23 | C22 | 90.0° | 120.8° |
| N23 | C18 | N19 | 90.0° | 121.5° |
| N23 | C22 | C21 | 90.0° | 119.2° |
| N23 | C22 | H18 | 90.0° | 120.4° |
| C18 | N19 | C20 | 90.0° | 120.7° |
| C22 | C21 | C20 | 90.0° | 118.6° |
| C22 | C21 | H17 | 90.0° | 120.7° |
| C21 | C22 | H18 | 90.0° | 120.4° |
| N19 | C20 | C21 | 90.0° | 119.2° |
| N19 | C20 | H16 | 90.0° | 120.4° |
| C21 | C20 | H16 | 90.0° | 120.4° |
| C20 | C21 | H17 | 90.0° | 120.7° |
| H2 | C05 | H3 | 90.0° | 109.5° |
| H2 | C05 | H4 | 90.0° | 109.4° |
| H3 | C05 | H4 | 90.0° | 109.4° |
| H5 | C06 | H6 | 90.0° | 109.5° |
| H5 | C06 | H7 | 90.0° | 109.4° |
| H6 | C06 | H7 | 90.0° | 109.5° |
| H10 | C10 | H11 | 90.0° | 109.4° |
| H10 | C10 | H12 | 90.0° | 109.5° |
| H11 | C10 | H12 | 90.0° | 109.4° |
| H13 | C11 | H14 | 90.0° | 109.5° |
| H13 | C11 | H15 | 90.0° | 109.5° |
| H14 | C11 | H15 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C04 | C05 | C03 | 90.0° | 145.6° |
| C06 | C04 | C05 | C07 | 90.0° | 145.8° |
| C06 | C04 | C03 | C07 | 90.0° | 107.6° |
| C06 | C04 | C07 | C08 | 90.0° | 0.1° |
| C06 | C04 | C03 | C02 | 90.0° | 145.0° |
| C06 | C04 | C03 | H1 | 90.0° | 0.1° |
| C06 | C04 | C05 | H2 | 90.0° | 29.3° |
| C06 | C04 | C05 | H3 | 90.0° | 90.7° |
| C06 | C04 | C05 | H4 | 90.0° | 149.2° |
| C04 | C06 | H5 | H6 | 90.0° | 120.1° |
| C04 | C06 | H5 | H7 | 90.0° | 119.9° |
| C04 | C06 | H6 | H7 | 90.0° | 120.0° |
| C06 | C04 | C07 | H8 | 90.0° | 145.0° |
| C10 | C09 | C08 | C11 | 90.0° | 179.9° |
| C10 | C09 | C08 | C07 | 90.0° | 180.0° |
| C10 | C09 | C08 | H9 | 90.0° | 0.1° |
| C09 | C10 | H10 | H11 | 90.0° | 120.0° |
| C09 | C10 | H10 | H12 | 90.0° | 120.1° |
| C09 | C10 | H11 | H12 | 90.0° | 120.0° |
| C10 | C09 | C11 | H13 | 90.0° | 120.0° |
| C10 | C09 | C11 | H14 | 90.0° | 0.0° |
| C10 | C09 | C11 | H15 | 90.0° | 120.0° |
| C05 | C04 | C03 | C07 | 90.0° | 107.5° |
| C05 | C04 | C07 | C08 | 90.0° | 145.0° |
| C05 | C04 | C03 | C02 | 90.0° | 0.0° |
| C05 | C04 | C03 | H1 | 90.0° | 145.0° |
| C04 | C05 | H2 | H3 | 90.0° | 120.1° |
| C04 | C05 | H2 | H4 | 90.0° | 120.0° |
| C04 | C05 | H3 | H4 | 90.0° | 120.1° |
| C05 | C04 | C06 | H5 | 90.0° | 34.4° |
| C05 | C04 | C06 | H6 | 90.0° | 154.4° |
| C05 | C04 | C06 | H7 | 90.0° | 85.6° |
| C05 | C04 | C07 | H8 | 90.0° | 0.1° |
| C04 | C03 | C07 | C08 | 90.0° | 107.5° |
| C04 | C03 | C07 | C02 | 90.0° | 107.5° |
| C04 | C03 | C07 | H1 | 90.0° | 107.5° |
| C04 | C03 | C02 | H1 | 90.0° | 145.7° |
| C04 | C03 | C02 | O01 | 90.0° | 73.1° |
| C04 | C03 | C02 | N12 | 90.0° | 106.6° |
| C03 | C04 | C05 | H2 | 90.0° | 116.3° |
| C03 | C04 | C05 | H3 | 90.0° | 123.7° |
| C03 | C04 | C05 | H4 | 90.0° | 3.6° |
| C03 | C04 | C06 | H5 | 90.0° | 111.2° |
| C03 | C04 | C06 | H6 | 90.0° | 8.8° |
| C03 | C04 | C06 | H7 | 90.0° | 128.8° |
| C03 | C04 | C07 | H8 | 90.0° | 107.5° |
| C04 | C07 | C08 | C09 | 90.0° | 119.9° |
| C04 | C07 | C08 | H8 | 90.0° | 145.6° |
| C07 | C04 | C05 | H2 | 90.0° | 175.1° |
| C07 | C04 | C05 | H3 | 90.0° | 55.0° |
| C07 | C04 | C05 | H4 | 90.0° | 65.0° |
| C07 | C04 | C06 | H5 | 90.0° | 179.9° |
| C07 | C04 | C06 | H6 | 90.0° | 59.8° |
| C07 | C04 | C06 | H7 | 90.0° | 60.2° |
| C04 | C07 | C08 | H9 | 90.0° | 60.0° |
| C09 | C08 | C07 | H9 | 90.0° | 179.9° |
| C09 | C08 | C07 | C03 | 90.0° | 171.4° |
| C09 | C08 | C07 | H8 | 90.0° | 25.7° |
| C08 | C09 | C10 | H10 | 90.0° | 90.0° |
| C08 | C09 | C10 | H11 | 90.0° | 150.1° |
| C08 | C09 | C10 | H12 | 90.0° | 30.1° |
| C08 | C09 | C11 | H13 | 90.0° | 60.0° |
| C08 | C09 | C11 | H14 | 90.0° | 180.0° |
| C08 | C09 | C11 | H15 | 90.0° | 60.0° |
| C11 | C09 | C08 | C07 | 90.0° | 0.1° |
| C11 | C09 | C08 | H9 | 90.0° | 180.0° |
| C11 | C09 | C10 | H10 | 90.0° | 90.0° |
| C11 | C09 | C10 | H11 | 90.0° | 30.0° |
| C11 | C09 | C10 | H12 | 90.0° | 150.0° |
| C09 | C11 | H13 | H14 | 90.0° | 120.0° |
| C09 | C11 | H13 | H15 | 90.0° | 120.0° |
| C09 | C11 | H14 | H15 | 90.0° | 120.0° |
| C08 | C07 | C03 | H8 | 90.0° | 145.0° |
| C08 | C07 | C03 | C02 | 90.0° | 145.0° |
| C08 | C07 | C03 | H1 | 90.0° | 0.0° |
| C07 | C03 | C02 | H1 | 90.0° | 145.7° |
| C07 | C03 | C02 | O01 | 90.0° | 4.5° |
| C07 | C03 | C02 | N12 | 90.0° | 175.2° |
| C03 | C07 | C08 | H9 | 90.0° | 8.7° |
| C03 | C02 | O01 | N12 | 90.0° | 179.7° |
| C03 | C02 | N12 | C13 | 90.0° | 174.4° |
| C02 | C03 | C07 | H8 | 90.0° | 0.0° |
| C03 | C02 | N12 | H21 | 90.0° | 5.5° |
| O01 | C02 | N12 | C13 | 90.0° | 5.3° |
| O01 | C02 | C03 | H1 | 90.0° | 141.2° |
| O01 | C02 | N12 | H21 | 90.0° | 174.8° |
| C02 | N12 | C13 | H21 | 90.0° | 180.0° |
| C02 | N12 | C13 | N14 | 90.0° | 5.0° |
| C02 | N12 | C13 | C25 | 90.0° | 174.7° |
| N12 | C02 | C03 | H1 | 90.0° | 39.1° |
| N12 | C13 | N14 | C25 | 90.0° | 179.7° |
| N12 | C13 | N14 | C15 | 90.0° | 179.7° |
| N12 | C13 | C25 | C24 | 90.0° | 180.0° |
| N12 | C13 | C25 | H20 | 90.0° | 0.0° |
| C13 | N14 | C15 | BR16 | 90.0° | 179.7° |
| C13 | N14 | C15 | C17 | 90.0° | 0.0° |
| N14 | C13 | C25 | C24 | 90.0° | 0.3° |
| N14 | C13 | C25 | H20 | 90.0° | 179.7° |
| N14 | C13 | N12 | H21 | 90.0° | 174.9° |
| C15 | N14 | C13 | C25 | 90.0° | 0.0° |
| N14 | C15 | BR16 | C17 | 90.0° | 179.7° |
| N14 | C15 | C17 | C24 | 90.0° | 0.3° |
| N14 | C15 | C17 | C18 | 90.0° | 179.9° |
| C13 | C25 | C24 | H20 | 90.0° | 180.0° |
| C13 | C25 | C24 | C17 | 90.0° | 0.5° |
| C13 | C25 | C24 | H19 | 90.0° | 180.0° |
| C25 | C13 | N12 | H21 | 90.0° | 5.3° |
| BR16 | C15 | C17 | C24 | 90.0° | 180.0° |
| BR16 | C15 | C17 | C18 | 90.0° | 0.2° |
| C15 | C17 | C24 | C25 | 90.0° | 0.5° |
| C15 | C17 | C24 | C18 | 90.0° | 179.8° |
| C15 | C17 | C18 | N23 | 90.0° | 179.7° |
| C15 | C17 | C18 | N19 | 90.0° | 0.0° |
| C15 | C17 | C24 | H19 | 90.0° | 180.0° |
| C25 | C24 | C17 | H19 | 90.0° | 179.5° |
| C25 | C24 | C17 | C18 | 90.0° | 179.7° |
| C24 | C17 | C18 | N23 | 90.0° | 0.5° |
| C24 | C17 | C18 | N19 | 90.0° | 179.7° |
| C17 | C24 | C25 | H20 | 90.0° | 179.5° |
| C17 | C18 | N23 | N19 | 90.0° | 179.8° |
| C17 | C18 | N23 | C22 | 90.0° | 180.0° |
| C17 | C18 | N19 | C20 | 90.0° | 180.0° |
| C18 | C17 | C24 | H19 | 90.0° | 0.2° |
| C18 | N23 | C22 | C21 | 90.0° | 0.1° |
| N23 | C18 | N19 | C20 | 90.0° | 0.3° |
| C18 | N23 | C22 | H18 | 90.0° | 179.7° |
| C22 | N23 | C18 | N19 | 90.0° | 0.3° |
| N23 | C22 | C21 | H18 | 90.0° | 179.8° |
| N23 | C22 | C21 | C20 | 90.0° | 0.2° |
| N23 | C22 | C21 | H17 | 90.0° | 180.0° |
| C18 | N19 | C20 | C21 | 90.0° | 0.0° |
| C18 | N19 | C20 | H16 | 90.0° | 180.0° |
| C22 | C21 | C20 | N19 | 90.0° | 0.2° |
| C22 | C21 | C20 | H17 | 90.0° | 179.8° |
| C22 | C21 | C20 | H16 | 90.0° | 179.7° |
| N19 | C20 | C21 | H16 | 90.0° | 180.0° |
| N19 | C20 | C21 | H17 | 90.0° | 180.0° |
| C20 | C21 | C22 | H18 | 90.0° | 180.0° |
| H1 | C03 | C07 | H8 | 90.0° | 145.0° |
| H2 | C05 | H3 | H4 | 90.0° | 119.9° |
| H5 | C06 | H6 | H7 | 90.0° | 119.9° |
| H8 | C07 | C08 | H9 | 90.0° | 154.4° |
| H10 | C10 | H11 | H12 | 90.0° | 120.0° |
| H13 | C11 | H14 | H15 | 90.0° | 120.0° |
| H16 | C20 | C21 | H17 | 90.0° | 0.1° |
| H17 | C21 | C22 | H18 | 90.0° | 0.2° |
| H19 | C24 | C25 | H20 | 90.0° | 0.0° |
