A1MBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| N01 | C09 | doub | 1.33Å | 1.33Å | Aromatic |
| N02 | C07 | sing | 1.33Å | 1.32Å | Aromatic |
| N02 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
| N03 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.46Å | 1.43Å | |
| N03 | C07 | sing | 1.37Å | 1.44Å | Aromatic |
| N04 | C09 | sing | 1.38Å | 1.46Å | |
| C01 | C03 | sing | 1.54Å | 1.49Å | |
| C01 | C05 | sing | 1.53Å | 1.49Å | |
| C01 | O01 | sing | 1.44Å | 1.49Å | |
| C02 | C04 | sing | 1.54Å | 1.48Å | |
| C02 | O01 | sing | 1.44Å | 1.48Å | |
| C03 | C04 | sing | 1.54Å | 1.45Å | |
| C03 | O02 | sing | 1.43Å | 1.44Å | |
| C04 | O03 | sing | 1.43Å | 1.44Å | |
| C05 | O04 | sing | 1.43Å | 1.41Å | |
| C07 | C08 | doub | 1.41Å | 1.46Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C12 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | S01 | sing | 1.75Å | 1.72Å | Aromatic |
| C13 | C14 | sing | 1.45Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.47Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.36Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.34Å | Aromatic |
| C15 | S01 | sing | 1.76Å | 1.77Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C21 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | O05 | sing | 1.36Å | 1.39Å | |
| C20 | O05 | sing | 1.43Å | 1.41Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H07 | sing | 1.09Å | 1.10Å | |
| C05 | H08 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N04 | H12 | sing | 0.97Å | 1.00Å | |
| N04 | H13 | sing | 0.97Å | 1.00Å | |
| O02 | H05 | sing | 0.97Å | 0.95Å | |
| O03 | H06 | sing | 0.97Å | 0.95Å | |
| O04 | H09 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N01 | C09 | 119.5° | 121.0° |
| N01 | C06 | N02 | 126.2° | 122.7° |
| N01 | C06 | H10 | 116.9° | 118.6° |
| N01 | C09 | N04 | 118.4° | 120.8° |
| N01 | C09 | C08 | 120.7° | 118.4° |
| C07 | N02 | C06 | 114.7° | 120.7° |
| N02 | C07 | N03 | 133.1° | 134.0° |
| N02 | C07 | C08 | 123.9° | 118.5° |
| N02 | C06 | H10 | 116.9° | 118.7° |
| C10 | N03 | C02 | 128.4° | 124.8° |
| C10 | N03 | C07 | 114.3° | 110.3° |
| N03 | C10 | C11 | 103.6° | 109.6° |
| N03 | C10 | H11 | 128.2° | 125.2° |
| C02 | N03 | C07 | 117.3° | 124.8° |
| N03 | C02 | C04 | 105.9° | 110.4° |
| N03 | C02 | O01 | 115.9° | 110.4° |
| N03 | C02 | H02 | 110.1° | 110.5° |
| N03 | C07 | C08 | 103.0° | 107.5° |
| N04 | C09 | C08 | 120.9° | 120.8° |
| C09 | N04 | H12 | 109.5° | 120.0° |
| C09 | N04 | H13 | 109.5° | 120.0° |
| C03 | C01 | C05 | 110.8° | 110.4° |
| C03 | C01 | O01 | 105.1° | 104.8° |
| C01 | C03 | C04 | 101.9° | 104.1° |
| C01 | C03 | O02 | 113.5° | 110.5° |
| C03 | C01 | H01 | 110.4° | 110.4° |
| C01 | C03 | H03 | 110.3° | 110.5° |
| C05 | C01 | O01 | 109.6° | 110.3° |
| C01 | C05 | O04 | 109.4° | 109.5° |
| C05 | C01 | H01 | 110.4° | 110.3° |
| C01 | C05 | H07 | 109.5° | 109.4° |
| C01 | C05 | H08 | 109.5° | 109.5° |
| C01 | O01 | C02 | 104.5° | 105.3° |
| O01 | C01 | H01 | 110.4° | 110.5° |
| C04 | C02 | O01 | 105.9° | 104.7° |
| C02 | C04 | C03 | 102.4° | 104.1° |
| C02 | C04 | O03 | 110.3° | 110.5° |
| C04 | C02 | H02 | 109.4° | 110.3° |
| C02 | C04 | H04 | 111.3° | 110.5° |
| O01 | C02 | H02 | 109.3° | 110.4° |
| C04 | C03 | O02 | 108.8° | 110.6° |
| C03 | C04 | O03 | 108.6° | 110.5° |
| C04 | C03 | H03 | 111.0° | 110.5° |
| C03 | C04 | H04 | 111.8° | 110.5° |
| O02 | C03 | H03 | 111.0° | 110.6° |
| C03 | O02 | H05 | 109.5° | 114.0° |
| O03 | C04 | H04 | 111.9° | 110.5° |
| C04 | O03 | H06 | 109.5° | 114.0° |
| O04 | C05 | H07 | 109.5° | 109.5° |
| O04 | C05 | H08 | 109.5° | 109.5° |
| C05 | O04 | H09 | 109.5° | 114.0° |
| C07 | C08 | C09 | 114.9° | 118.8° |
| C07 | C08 | C11 | 104.8° | 106.1° |
| C09 | C08 | C11 | 140.3° | 135.1° |
| C08 | C11 | C10 | 114.4° | 106.5° |
| C08 | C11 | C12 | 123.3° | 126.8° |
| C10 | C11 | C12 | 122.3° | 126.7° |
| C11 | C10 | H11 | 128.2° | 125.2° |
| C11 | C12 | C13 | 127.6° | 124.4° |
| C11 | C12 | S01 | 124.3° | 124.4° |
| C13 | C12 | S01 | 108.0° | 111.2° |
| C12 | C13 | C14 | 120.0° | 114.6° |
| C12 | C13 | H14 | 120.0° | 122.7° |
| C12 | S01 | C15 | 95.6° | 92.3° |
| C13 | C14 | C15 | 107.2° | 112.0° |
| C13 | C14 | C16 | 133.6° | 129.1° |
| C14 | C13 | H14 | 120.0° | 122.7° |
| C15 | C14 | C16 | 119.3° | 118.9° |
| C14 | C15 | C19 | 123.6° | 119.7° |
| C14 | C15 | S01 | 109.2° | 109.9° |
| C14 | C16 | C17 | 118.3° | 120.5° |
| C14 | C16 | H15 | 120.8° | 119.8° |
| C19 | C15 | S01 | 127.2° | 130.4° |
| C15 | C19 | C18 | 115.8° | 120.1° |
| C15 | C19 | O05 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.6° |
| C16 | C17 | C21 | 121.7° | 119.7° |
| C17 | C16 | H15 | 120.9° | 119.7° |
| C18 | C17 | C21 | 118.1° | 119.7° |
| C17 | C18 | C19 | 122.7° | 120.1° |
| C17 | C18 | H16 | 118.6° | 119.9° |
| C17 | C21 | H20 | 109.5° | 109.5° |
| C17 | C21 | H21 | 109.5° | 109.4° |
| C17 | C21 | H22 | 109.5° | 109.4° |
| C18 | C19 | O05 | 124.2° | 119.9° |
| C19 | C18 | H16 | 118.6° | 119.9° |
| C19 | O05 | C20 | 114.9° | 117.0° |
| O05 | C20 | H17 | 109.5° | 109.5° |
| O05 | C20 | H18 | 109.5° | 109.5° |
| O05 | C20 | H19 | 109.4° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H19 | 109.4° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H22 | 109.5° | 109.6° |
| H21 | C21 | H22 | 109.5° | 109.5° |
| H07 | C05 | H08 | 109.4° | 109.5° |
| H12 | N04 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C06 | N02 | C07 | 1.4° | 0.0° |
| N01 | C06 | N02 | H10 | 180.0° | 180.0° |
| C06 | N01 | C09 | N04 | 179.4° | 180.0° |
| C06 | N01 | C09 | C08 | 1.7° | 0.0° |
| C09 | N01 | C06 | N02 | 1.7° | 0.0° |
| N01 | C09 | N04 | C08 | 178.9° | 180.0° |
| N01 | C09 | C08 | C07 | 1.5° | 0.0° |
| N01 | C09 | C08 | C11 | 179.7° | 180.0° |
| C09 | N01 | C06 | H10 | 178.3° | 180.0° |
| N01 | C09 | N04 | H12 | 0.0° | 179.9° |
| N01 | C09 | N04 | H13 | 120.0° | 0.0° |
| N02 | C07 | N03 | C10 | 179.6° | 179.7° |
| N02 | C07 | N03 | C02 | 0.5° | 0.2° |
| N02 | C07 | N03 | C08 | 179.0° | 179.5° |
| N02 | C07 | C08 | C09 | 1.4° | 0.0° |
| N02 | C07 | C08 | C11 | 179.4° | 180.0° |
| C07 | N02 | C06 | H10 | 178.6° | 180.0° |
| C06 | N02 | C07 | N03 | 179.9° | 179.5° |
| C06 | N02 | C07 | C08 | 1.3° | 0.0° |
| C10 | N03 | C02 | C07 | 179.9° | 179.9° |
| C10 | N03 | C02 | C04 | 104.3° | 95.0° |
| C10 | N03 | C02 | O01 | 12.8° | 20.3° |
| C10 | N03 | C07 | C08 | 0.6° | 0.3° |
| N03 | C10 | C11 | C08 | 0.4° | 0.3° |
| N03 | C10 | C11 | H11 | 180.0° | 179.7° |
| N03 | C10 | C11 | C12 | 179.3° | 179.7° |
| C10 | N03 | C02 | H02 | 137.5° | 142.7° |
| N03 | C02 | O01 | C01 | 104.6° | 159.3° |
| N03 | C02 | C04 | O01 | 123.7° | 118.8° |
| N03 | C02 | C04 | H02 | 118.6° | 122.4° |
| N03 | C02 | O01 | H02 | 125.1° | 122.5° |
| N03 | C02 | C04 | C03 | 87.5° | 142.8° |
| N03 | C02 | C04 | O03 | 157.0° | 98.5° |
| C02 | N03 | C07 | C08 | 179.5° | 179.7° |
| C02 | N03 | C10 | C11 | 179.5° | 179.9° |
| C02 | N03 | C10 | H11 | 0.5° | 0.4° |
| N03 | C02 | C04 | H04 | 32.1° | 24.1° |
| C07 | N03 | C02 | C04 | 75.6° | 85.1° |
| C07 | N03 | C02 | O01 | 167.3° | 159.6° |
| N03 | C07 | C08 | C09 | 179.5° | 179.6° |
| N03 | C07 | C08 | C11 | 0.3° | 0.4° |
| C07 | N03 | C10 | C11 | 0.7° | 0.0° |
| C07 | N03 | C10 | H11 | 179.4° | 179.7° |
| C07 | N03 | C02 | H02 | 42.6° | 37.2° |
| N04 | C09 | C08 | C07 | 179.6° | 180.0° |
| N04 | C09 | C08 | C11 | 0.8° | 0.0° |
| C09 | N04 | H12 | H13 | 120.0° | 180.0° |
| C03 | C01 | C05 | O01 | 115.6° | 115.4° |
| C03 | C01 | C05 | H01 | 122.6° | 122.3° |
| C03 | C01 | O01 | H01 | 119.1° | 118.9° |
| C01 | C03 | C04 | C02 | 44.8° | 0.0° |
| C03 | C01 | O01 | C02 | 15.1° | 40.5° |
| C01 | C03 | C04 | O02 | 120.2° | 118.6° |
| C01 | C03 | C04 | H03 | 117.4° | 118.6° |
| C01 | C03 | O02 | H03 | 125.0° | 122.6° |
| C01 | C03 | C04 | O03 | 71.9° | 118.7° |
| C03 | C01 | C05 | O04 | 112.3° | 175.0° |
| C01 | C03 | C04 | H04 | 164.1° | 118.7° |
| C03 | C01 | C05 | H07 | 127.7° | 55.0° |
| C03 | C01 | C05 | H08 | 7.7° | 65.0° |
| C01 | C03 | O02 | H05 | 180.0° | 61.4° |
| C05 | C01 | O01 | H01 | 121.8° | 122.3° |
| C05 | C01 | O01 | C02 | 134.2° | 159.4° |
| C05 | C01 | C03 | C04 | 155.8° | 142.8° |
| C05 | C01 | C03 | O02 | 87.4° | 98.5° |
| C01 | C05 | O04 | H07 | 120.0° | 120.0° |
| C01 | C05 | O04 | H08 | 120.0° | 120.0° |
| C05 | C01 | C03 | H03 | 37.9° | 24.2° |
| C01 | C05 | H07 | H08 | 120.1° | 120.0° |
| C01 | C05 | O04 | H09 | 180.0° | 180.0° |
| C01 | O01 | C02 | C04 | 12.5° | 40.5° |
| O01 | C01 | C03 | C04 | 37.5° | 24.0° |
| O01 | C01 | C03 | O02 | 154.3° | 142.7° |
| O01 | C01 | C05 | O04 | 3.3° | 69.6° |
| C01 | O01 | C02 | H02 | 130.2° | 78.2° |
| O01 | C01 | C03 | H03 | 80.4° | 94.6° |
| O01 | C01 | C05 | H07 | 116.7° | 170.4° |
| O01 | C01 | C05 | H08 | 123.3° | 50.4° |
| C04 | C02 | O01 | H02 | 117.8° | 118.7° |
| C02 | C04 | C03 | O03 | 116.7° | 118.7° |
| C02 | C04 | C03 | H04 | 119.3° | 118.7° |
| C02 | C04 | C03 | O02 | 165.0° | 118.6° |
| C02 | C04 | O03 | H04 | 124.5° | 122.6° |
| C02 | C04 | C03 | H03 | 72.6° | 118.6° |
| C02 | C04 | O03 | H06 | 180.0° | 180.0° |
| O01 | C02 | C04 | C03 | 36.1° | 24.0° |
| O01 | C02 | C04 | O03 | 79.4° | 142.6° |
| C02 | O01 | C01 | H01 | 104.0° | 78.4° |
| O01 | C02 | C04 | H04 | 155.8° | 94.7° |
| C04 | C03 | O02 | H03 | 122.4° | 122.7° |
| C03 | C04 | O03 | H04 | 124.0° | 122.7° |
| C04 | C03 | C01 | H01 | 81.6° | 95.0° |
| C03 | C04 | C02 | H02 | 153.8° | 94.8° |
| C04 | C03 | O02 | H05 | 67.4° | 176.1° |
| C03 | C04 | O03 | H06 | 68.5° | 65.3° |
| O02 | C03 | C04 | O03 | 48.3° | 0.0° |
| O02 | C03 | C01 | H01 | 35.1° | 23.7° |
| O02 | C03 | C04 | H04 | 75.7° | 122.7° |
| O03 | C04 | C02 | H02 | 38.3° | 23.9° |
| O03 | C04 | C03 | H03 | 170.7° | 122.7° |
| O04 | C05 | C01 | H01 | 125.2° | 52.7° |
| O04 | C05 | H07 | H08 | 120.0° | 120.0° |
| C07 | C08 | C09 | C11 | 178.8° | 180.0° |
| C07 | C08 | C11 | C10 | 0.1° | 0.4° |
| C07 | C08 | C11 | C12 | 179.0° | 179.6° |
| C09 | C08 | C11 | C10 | 178.8° | 179.6° |
| C09 | C08 | C11 | C12 | 0.1° | 0.4° |
| C08 | C09 | N04 | H12 | 178.9° | 0.0° |
| C08 | C09 | N04 | H13 | 58.9° | 180.0° |
| C08 | C11 | C10 | C12 | 178.9° | 180.0° |
| C08 | C11 | C12 | C13 | 103.5° | 130.1° |
| C08 | C11 | C12 | S01 | 79.4° | 49.9° |
| C08 | C11 | C10 | H11 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 77.7° | 50.0° |
| C10 | C11 | C12 | S01 | 99.5° | 130.0° |
| C11 | C12 | C13 | S01 | 177.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | S01 | C15 | 178.3° | 179.8° |
| C12 | C11 | C10 | H11 | 0.7° | 0.0° |
| C11 | C12 | C13 | H14 | 0.7° | 0.3° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 2.1° | 0.3° |
| C12 | C13 | C14 | C16 | 179.9° | 179.7° |
| C13 | C12 | S01 | C15 | 0.7° | 0.2° |
| S01 | C12 | C13 | C14 | 1.8° | 0.0° |
| C12 | S01 | C15 | C14 | 0.5° | 0.3° |
| C12 | S01 | C15 | C19 | 179.5° | 180.0° |
| S01 | C12 | C13 | H14 | 178.2° | 179.7° |
| C13 | C14 | C15 | C16 | 178.3° | 180.0° |
| C13 | C14 | C15 | C19 | 179.5° | 179.9° |
| C13 | C14 | C15 | S01 | 1.4° | 0.4° |
| C13 | C14 | C16 | C17 | 179.0° | 180.0° |
| C13 | C14 | C16 | H15 | 1.0° | 0.0° |
| C14 | C15 | C19 | S01 | 178.9° | 179.7° |
| C15 | C14 | C16 | C17 | 1.3° | 0.0° |
| C14 | C15 | C19 | C18 | 0.3° | 0.3° |
| C14 | C15 | C19 | O05 | 179.2° | 179.6° |
| C15 | C14 | C13 | H14 | 177.9° | 179.9° |
| C15 | C14 | C16 | H15 | 178.7° | 180.0° |
| C16 | C14 | C15 | C19 | 1.2° | 0.1° |
| C16 | C14 | C15 | S01 | 179.7° | 179.6° |
| C14 | C16 | C17 | H15 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 0.5° | 0.1° |
| C14 | C16 | C17 | C21 | 178.9° | 179.9° |
| C16 | C14 | C13 | H14 | 0.1° | 0.1° |
| C15 | C19 | C18 | C17 | 0.5° | 0.3° |
| C15 | C19 | C18 | O05 | 179.5° | 179.4° |
| C15 | C19 | O05 | C20 | 157.1° | 180.0° |
| C15 | C19 | C18 | H16 | 179.5° | 179.8° |
| S01 | C15 | C19 | C18 | 179.2° | 179.4° |
| S01 | C15 | C19 | O05 | 0.3° | 0.0° |
| C16 | C17 | C18 | C21 | 179.4° | 179.8° |
| C16 | C17 | C18 | C19 | 0.4° | 0.2° |
| C16 | C17 | C21 | H20 | 90.3° | 89.8° |
| C16 | C17 | C21 | H21 | 149.7° | 30.2° |
| C16 | C17 | C21 | H22 | 29.7° | 150.1° |
| C16 | C17 | C18 | H16 | 179.6° | 179.9° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | O05 | 180.0° | 179.7° |
| C18 | C17 | C21 | H20 | 90.3° | 90.0° |
| C18 | C17 | C21 | H21 | 29.7° | 150.0° |
| C18 | C17 | C21 | H22 | 149.7° | 30.1° |
| C18 | C17 | C16 | H15 | 179.5° | 180.0° |
| C21 | C17 | C18 | C19 | 179.9° | 180.0° |
| C17 | C21 | H20 | H21 | 120.0° | 120.0° |
| C17 | C21 | H20 | H22 | 120.0° | 120.0° |
| C17 | C21 | H21 | H22 | 120.0° | 119.9° |
| C21 | C17 | C16 | H15 | 1.1° | 0.2° |
| C21 | C17 | C18 | H16 | 0.2° | 0.1° |
| C18 | C19 | O05 | C20 | 22.4° | 0.6° |
| C19 | O05 | C20 | H17 | 180.0° | 60.0° |
| C19 | O05 | C20 | H18 | 60.0° | 60.0° |
| C19 | O05 | C20 | H19 | 60.0° | 180.0° |
| O05 | C19 | C18 | H16 | 0.0° | 0.4° |
| O05 | C20 | H17 | H18 | 120.0° | 120.0° |
| O05 | C20 | H17 | H19 | 120.0° | 120.0° |
| O05 | C20 | H18 | H19 | 120.0° | 120.0° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
| H20 | C21 | H21 | H22 | 120.0° | 120.1° |
| H01 | C01 | C03 | H03 | 160.5° | 146.4° |
| H01 | C01 | C05 | H07 | 5.1° | 67.3° |
| H01 | C01 | C05 | H08 | 114.9° | 172.7° |
| H02 | C02 | C04 | H04 | 86.5° | 146.5° |
| H03 | C03 | C04 | H04 | 46.7° | 0.1° |
| H03 | C03 | O02 | H05 | 55.0° | 61.2° |
| H04 | C04 | O03 | H06 | 55.5° | 57.3° |
| H07 | C05 | O04 | H09 | 60.0° | 60.0° |
| H08 | C05 | O04 | H09 | 60.0° | 60.0° |
