A1AEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | N14 | doub | 1.29Å | 1.32Å | Aromatic |
| N15 | N16 | sing | 1.28Å | 1.34Å | Aromatic |
| N14 | N13 | sing | 1.41Å | 1.34Å | Aromatic |
| N16 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.52Å | |
| C11 | C10 | doub | 1.35Å | 1.31Å | |
| C04 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C05 | sing | 1.47Å | 1.53Å | |
| N03 | C02 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.39Å | Aromatic |
| C02 | C08 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.55Å | |
| C01 | O09 | sing | 1.36Å | 1.40Å | |
| C07 | N17 | doub | 1.29Å | 1.27Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.45Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | O25 | sing | 1.36Å | 1.41Å | |
| C26 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| O25 | C19 | sing | 1.43Å | 1.41Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O24 | doub | 1.21Å | 1.26Å | |
| C22 | O23 | sing | 1.34Å | 1.26Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| N13 | H21 | sing | 0.97Å | 1.00Å | |
| O09 | H24 | sing | 0.97Å | 0.95Å | |
| O23 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | N15 | N16 | 109.6° | 110.6° |
| N15 | N14 | N13 | 108.9° | 106.9° |
| N15 | N16 | C12 | 106.0° | 110.5° |
| N14 | N13 | C12 | 106.7° | 105.1° |
| N14 | N13 | H21 | 126.7° | 127.4° |
| N16 | C12 | N13 | 108.7° | 106.8° |
| N16 | C12 | C11 | 128.2° | 126.6° |
| N13 | C12 | C11 | 123.1° | 126.6° |
| C12 | N13 | H21 | 126.7° | 127.5° |
| C12 | C11 | C10 | 141.0° | 120.0° |
| C12 | C11 | H8 | 109.5° | 120.0° |
| C11 | C10 | C05 | 120.9° | 120.0° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| C10 | C11 | H8 | 109.5° | 120.0° |
| N03 | C04 | C05 | 118.6° | 120.8° |
| C04 | N03 | C02 | 122.4° | 122.4° |
| N03 | C04 | H1 | 120.7° | 119.6° |
| C04 | C05 | C10 | 126.3° | 120.6° |
| C04 | C05 | C06 | 121.3° | 118.7° |
| C05 | C04 | H1 | 120.7° | 119.6° |
| C10 | C05 | C06 | 112.4° | 120.7° |
| C05 | C10 | H7 | 119.5° | 120.0° |
| N03 | C02 | C08 | 119.9° | 119.4° |
| N03 | C02 | C01 | 121.0° | 121.2° |
| C05 | C06 | C01 | 118.1° | 117.9° |
| C05 | C06 | C07 | 118.2° | 121.0° |
| C08 | C02 | C01 | 119.1° | 119.4° |
| C02 | C08 | H4 | 109.5° | 109.5° |
| C02 | C08 | H5 | 109.5° | 109.5° |
| C02 | C08 | H6 | 109.5° | 109.4° |
| C02 | C01 | C06 | 118.6° | 119.0° |
| C02 | C01 | O09 | 122.7° | 120.5° |
| C01 | C06 | C07 | 123.5° | 121.0° |
| C06 | C01 | O09 | 118.7° | 120.5° |
| C06 | C07 | N17 | 127.7° | 120.0° |
| C06 | C07 | H2 | 116.2° | 120.0° |
| C01 | O09 | H24 | 109.5° | 114.0° |
| C07 | N17 | C18 | 114.2° | 120.0° |
| N17 | C07 | H2 | 116.1° | 120.0° |
| C27 | C28 | C29 | 120.4° | 120.1° |
| C28 | C27 | C26 | 118.9° | 119.9° |
| C28 | C27 | H16 | 120.6° | 120.0° |
| C27 | C28 | H17 | 119.8° | 119.9° |
| C28 | C29 | C30 | 120.9° | 120.1° |
| C29 | C28 | H17 | 119.8° | 120.0° |
| C28 | C29 | H18 | 119.6° | 120.0° |
| C27 | C26 | O25 | 119.6° | 120.1° |
| C27 | C26 | C31 | 121.1° | 119.9° |
| C26 | C27 | H16 | 120.5° | 120.0° |
| N17 | C18 | C20 | 106.9° | 109.5° |
| N17 | C18 | C19 | 113.8° | 109.5° |
| N17 | C18 | H9 | 110.2° | 109.5° |
| C29 | C30 | C31 | 118.9° | 120.1° |
| C30 | C29 | H18 | 119.6° | 120.0° |
| C29 | C30 | H19 | 120.6° | 119.9° |
| O25 | C26 | C31 | 119.3° | 120.0° |
| C26 | O25 | C19 | 108.6° | 117.0° |
| C26 | C31 | C30 | 119.7° | 119.9° |
| C26 | C31 | H20 | 120.1° | 120.0° |
| C20 | C18 | C19 | 107.5° | 109.4° |
| C18 | C20 | C21 | 111.3° | 109.5° |
| C20 | C18 | H9 | 109.1° | 109.5° |
| C18 | C20 | H12 | 109.0° | 109.5° |
| C18 | C20 | H13 | 109.0° | 109.5° |
| C18 | C19 | O25 | 106.3° | 109.5° |
| C19 | C18 | H9 | 109.2° | 109.4° |
| C18 | C19 | H10 | 110.3° | 109.5° |
| C18 | C19 | H11 | 110.2° | 109.5° |
| O25 | C19 | H10 | 110.3° | 109.5° |
| O25 | C19 | H11 | 110.3° | 109.5° |
| C20 | C21 | C22 | 111.6° | 109.5° |
| C21 | C20 | H12 | 109.0° | 109.5° |
| C21 | C20 | H13 | 109.0° | 109.4° |
| C20 | C21 | H14 | 108.9° | 109.5° |
| C20 | C21 | H15 | 108.9° | 109.4° |
| C31 | C30 | H19 | 120.5° | 120.0° |
| C30 | C31 | H20 | 120.1° | 120.1° |
| C21 | C22 | O24 | 120.6° | 120.1° |
| C21 | C22 | O23 | 119.9° | 120.0° |
| C22 | C21 | H14 | 108.9° | 109.5° |
| C22 | C21 | H15 | 108.9° | 109.5° |
| O24 | C22 | O23 | 119.5° | 119.9° |
| C22 | O23 | H25 | 109.5° | 117.0° |
| H4 | C08 | H5 | 109.4° | 109.5° |
| H4 | C08 | H6 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | N15 | N16 | C12 | 0.4° | 0.4° |
| N15 | N14 | N13 | C12 | 1.3° | 0.0° |
| N15 | N14 | N13 | H21 | 178.7° | 179.9° |
| N16 | N15 | N14 | N13 | 0.6° | 0.2° |
| N15 | N16 | C12 | N13 | 1.2° | 0.4° |
| N15 | N16 | C12 | C11 | 178.4° | 179.9° |
| N14 | N13 | C12 | N16 | 1.6° | 0.2° |
| N14 | N13 | C12 | H21 | 180.0° | 179.9° |
| N14 | N13 | C12 | C11 | 178.9° | 180.0° |
| N16 | C12 | N13 | C11 | 177.4° | 179.8° |
| N16 | C12 | C11 | C10 | 126.0° | 0.3° |
| N16 | C12 | C11 | H8 | 54.1° | 179.7° |
| N16 | C12 | N13 | H21 | 178.4° | 179.9° |
| N13 | C12 | C11 | C10 | 50.8° | 180.0° |
| N13 | C12 | C11 | H8 | 129.1° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C05 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 0.0° | 0.0° |
| C11 | C12 | N13 | H21 | 1.1° | 0.1° |
| C11 | C10 | C05 | C04 | 9.6° | 0.0° |
| C11 | C10 | C05 | H7 | 180.0° | 179.9° |
| C11 | C10 | C05 | C06 | 169.7° | 179.8° |
| N03 | C04 | C05 | H1 | 180.0° | 179.7° |
| N03 | C04 | C05 | C10 | 179.5° | 180.0° |
| N03 | C04 | C05 | C06 | 1.2° | 0.2° |
| C04 | N03 | C02 | C08 | 179.7° | 179.9° |
| C04 | N03 | C02 | C01 | 0.5° | 0.0° |
| C04 | C05 | C10 | C06 | 179.3° | 179.7° |
| C05 | C04 | N03 | C02 | 0.3° | 0.2° |
| C04 | C05 | C06 | C01 | 2.5° | 0.0° |
| C04 | C05 | C06 | C07 | 177.3° | 179.9° |
| C04 | C05 | C10 | H7 | 170.4° | 180.0° |
| C10 | C05 | C06 | C01 | 178.2° | 179.7° |
| C10 | C05 | C06 | C07 | 3.3° | 0.3° |
| C10 | C05 | C04 | H1 | 0.5° | 0.3° |
| C05 | C10 | C11 | H8 | 0.0° | 0.0° |
| N03 | C02 | C08 | C01 | 179.8° | 180.0° |
| N03 | C02 | C01 | C06 | 0.8° | 0.2° |
| N03 | C02 | C01 | O09 | 179.9° | 180.0° |
| C02 | N03 | C04 | H1 | 179.7° | 180.0° |
| N03 | C02 | C08 | H4 | 0.0° | 90.0° |
| N03 | C02 | C08 | H5 | 120.0° | 30.0° |
| N03 | C02 | C08 | H6 | 120.0° | 150.0° |
| C05 | C06 | C01 | C02 | 2.2° | 0.2° |
| C05 | C06 | C01 | C07 | 174.5° | 179.9° |
| C05 | C06 | C01 | O09 | 178.7° | 180.0° |
| C05 | C06 | C07 | N17 | 166.1° | 180.0° |
| C06 | C05 | C04 | H1 | 178.7° | 180.0° |
| C05 | C06 | C07 | H2 | 13.9° | 0.0° |
| C06 | C05 | C10 | H7 | 10.3° | 0.3° |
| C08 | C02 | C01 | C06 | 179.0° | 179.7° |
| C08 | C02 | C01 | O09 | 0.1° | 0.1° |
| C02 | C08 | H4 | H5 | 120.0° | 120.0° |
| C02 | C08 | H4 | H6 | 120.0° | 120.0° |
| C02 | C08 | H5 | H6 | 120.0° | 119.9° |
| C02 | C01 | C06 | O09 | 179.1° | 179.8° |
| C02 | C01 | C06 | C07 | 176.8° | 179.7° |
| C01 | C02 | C08 | H4 | 179.7° | 90.0° |
| C01 | C02 | C08 | H5 | 59.8° | 150.0° |
| C01 | C02 | C08 | H6 | 60.2° | 30.0° |
| C02 | C01 | O09 | H24 | 180.0° | 90.0° |
| C01 | C06 | C07 | N17 | 19.3° | 0.1° |
| C01 | C06 | C07 | H2 | 160.7° | 179.9° |
| C06 | C01 | O09 | H24 | 0.9° | 90.3° |
| C07 | C06 | C01 | O09 | 4.1° | 0.1° |
| C06 | C07 | N17 | H2 | 180.0° | 180.0° |
| C06 | C07 | N17 | C18 | 175.7° | 180.0° |
| C07 | N17 | C18 | C20 | 103.4° | 120.0° |
| C07 | N17 | C18 | C19 | 138.0° | 120.0° |
| C07 | N17 | C18 | H9 | 15.0° | 0.0° |
| C27 | C28 | C29 | H17 | 180.0° | 179.9° |
| C28 | C27 | C26 | H16 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.3° | 0.0° |
| C28 | C27 | C26 | O25 | 179.6° | 179.9° |
| C28 | C27 | C26 | C31 | 0.7° | 0.2° |
| C27 | C28 | C29 | H18 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C30 | H18 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.1° | 0.3° |
| C29 | C28 | C27 | H16 | 179.9° | 180.0° |
| C28 | C29 | C30 | H19 | 179.9° | 180.0° |
| C27 | C26 | O25 | C31 | 179.0° | 179.7° |
| C27 | C26 | O25 | C19 | 118.8° | 0.3° |
| C27 | C26 | C31 | C30 | 0.8° | 0.5° |
| C26 | C27 | C28 | H17 | 179.9° | 179.9° |
| C27 | C26 | C31 | H20 | 179.2° | 179.7° |
| N17 | C18 | C20 | C19 | 122.6° | 120.0° |
| N17 | C18 | C20 | H9 | 119.1° | 120.1° |
| N17 | C18 | C19 | H9 | 123.5° | 120.0° |
| N17 | C18 | C19 | O25 | 76.7° | 65.0° |
| N17 | C18 | C20 | C21 | 81.7° | 65.0° |
| C18 | N17 | C07 | H2 | 4.3° | 0.0° |
| N17 | C18 | C19 | H10 | 163.8° | 55.0° |
| N17 | C18 | C19 | H11 | 42.8° | 175.0° |
| N17 | C18 | C20 | H12 | 158.1° | 55.0° |
| N17 | C18 | C20 | H13 | 38.6° | 175.0° |
| C29 | C30 | C31 | C26 | 0.4° | 0.5° |
| C29 | C30 | C31 | H19 | 180.0° | 179.7° |
| C30 | C29 | C28 | H17 | 179.7° | 179.9° |
| C29 | C30 | C31 | H20 | 179.6° | 179.7° |
| C26 | O25 | C19 | C18 | 92.8° | 180.0° |
| O25 | C26 | C31 | C30 | 179.8° | 179.8° |
| C26 | O25 | C19 | H10 | 147.7° | 60.0° |
| C26 | O25 | C19 | H11 | 26.7° | 60.0° |
| O25 | C26 | C27 | H16 | 0.4° | 0.1° |
| O25 | C26 | C31 | H20 | 0.2° | 0.0° |
| C31 | C26 | O25 | C19 | 60.2° | 180.0° |
| C26 | C31 | C30 | H20 | 180.0° | 179.8° |
| C31 | C26 | C27 | H16 | 179.3° | 179.8° |
| C26 | C31 | C30 | H19 | 179.6° | 179.7° |
| C20 | C18 | C19 | H9 | 118.2° | 120.0° |
| C20 | C18 | C19 | O25 | 165.1° | 55.0° |
| C18 | C20 | C21 | H12 | 120.3° | 120.0° |
| C18 | C20 | C21 | H13 | 120.3° | 120.0° |
| C18 | C20 | C21 | C22 | 163.1° | 180.0° |
| C20 | C18 | C19 | H10 | 45.6° | 175.0° |
| C20 | C18 | C19 | H11 | 75.4° | 65.0° |
| C18 | C20 | H12 | H13 | 119.1° | 120.0° |
| C18 | C20 | C21 | H14 | 42.8° | 60.0° |
| C18 | C20 | C21 | H15 | 76.6° | 60.0° |
| C18 | C19 | O25 | H10 | 119.5° | 120.0° |
| C18 | C19 | O25 | H11 | 119.5° | 120.1° |
| C19 | C18 | C20 | C21 | 40.9° | 175.0° |
| C18 | C19 | H10 | H11 | 121.4° | 120.0° |
| C19 | C18 | C20 | H12 | 79.4° | 65.0° |
| C19 | C18 | C20 | H13 | 161.2° | 55.0° |
| O25 | C19 | C18 | H9 | 46.9° | 175.0° |
| O25 | C19 | H10 | H11 | 121.5° | 120.0° |
| C20 | C21 | C22 | H14 | 120.3° | 120.0° |
| C20 | C21 | C22 | H15 | 120.3° | 119.9° |
| C20 | C21 | C22 | O24 | 106.1° | 0.0° |
| C20 | C21 | C22 | O23 | 73.1° | 180.0° |
| C21 | C20 | C18 | H9 | 159.2° | 55.0° |
| C21 | C20 | H12 | H13 | 119.2° | 120.0° |
| C20 | C21 | H14 | H15 | 119.0° | 120.0° |
| C31 | C30 | C29 | H18 | 179.9° | 179.8° |
| C21 | C22 | O24 | O23 | 179.2° | 180.0° |
| C22 | C21 | C20 | H12 | 76.6° | 60.0° |
| C22 | C21 | C20 | H13 | 42.8° | 60.0° |
| C22 | C21 | H14 | H15 | 119.1° | 120.0° |
| C21 | C22 | O23 | H25 | 179.2° | 180.0° |
| O24 | C22 | C21 | H14 | 14.2° | 120.0° |
| O24 | C22 | C21 | H15 | 133.6° | 119.9° |
| O24 | C22 | O23 | H25 | 0.0° | 0.0° |
| O23 | C22 | C21 | H14 | 166.6° | 60.0° |
| O23 | C22 | C21 | H15 | 47.2° | 60.1° |
| H4 | C08 | H5 | H6 | 120.0° | 120.1° |
| H7 | C10 | C11 | H8 | 180.0° | 179.9° |
| H9 | C18 | C19 | H10 | 72.7° | 65.0° |
| H9 | C18 | C19 | H11 | 166.4° | 55.0° |
| H9 | C18 | C20 | H12 | 38.9° | 175.0° |
| H9 | C18 | C20 | H13 | 80.5° | 64.9° |
| H12 | C20 | C21 | H14 | 163.1° | 180.0° |
| H12 | C20 | C21 | H15 | 43.7° | 60.0° |
| H13 | C20 | C21 | H14 | 77.5° | 60.0° |
| H13 | C20 | C21 | H15 | 163.2° | 180.0° |
| H16 | C27 | C28 | H17 | 0.1° | 0.0° |
| H17 | C28 | C29 | H18 | 0.2° | 0.0° |
| H18 | C29 | C30 | H19 | 0.1° | 0.0° |
| H19 | C30 | C31 | H20 | 0.4° | 0.0° |
