A1H97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C09 | sing | 1.45Å | 1.48Å | |
| O01 | C11 | sing | 1.44Å | 1.47Å | |
| N02 | C07 | sing | 1.49Å | 1.56Å | |
| N02 | C10 | sing | 1.48Å | 1.54Å | |
| N02 | C12 | sing | 1.39Å | 1.49Å | |
| N03 | C12 | doub | 1.33Å | 1.37Å | Aromatic |
| N03 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| N04 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
| N04 | C15 | sing | 1.32Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.49Å | |
| C05 | C07 | sing | 1.54Å | 1.52Å | |
| C05 | C08 | sing | 1.53Å | 1.51Å | |
| C05 | C09 | sing | 1.53Å | 1.51Å | |
| C06 | C10 | sing | 1.54Å | 1.55Å | |
| C08 | C11 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | O01 | C11 | 107.9° | 105.6° |
| O01 | C09 | C05 | 105.6° | 104.5° |
| O01 | C09 | H092 | 110.4° | 110.4° |
| O01 | C09 | H091 | 110.4° | 110.6° |
| O01 | C11 | C08 | 103.3° | 104.9° |
| O01 | C11 | H112 | 111.0° | 110.4° |
| O01 | C11 | H111 | 111.0° | 110.5° |
| C07 | N02 | C10 | 102.6° | 106.1° |
| C07 | N02 | C12 | 130.5° | 111.0° |
| N02 | C07 | C05 | 107.6° | 103.1° |
| N02 | C07 | H072 | 109.9° | 110.6° |
| N02 | C07 | H071 | 109.9° | 110.9° |
| C10 | N02 | C12 | 126.0° | 111.1° |
| N02 | C10 | C06 | 106.0° | 107.2° |
| N02 | C10 | H102 | 110.3° | 109.9° |
| N02 | C10 | H101 | 110.3° | 109.9° |
| N02 | C12 | N03 | 126.5° | 120.0° |
| N02 | C12 | C13 | 119.2° | 120.1° |
| C12 | N03 | C14 | 122.8° | 119.9° |
| N03 | C12 | C13 | 114.3° | 119.9° |
| N03 | C14 | C15 | 121.3° | 120.0° |
| N03 | C14 | H141 | 119.3° | 119.9° |
| C13 | N04 | C15 | 120.3° | 120.0° |
| N04 | C13 | C12 | 123.2° | 119.9° |
| N04 | C13 | H131 | 118.4° | 120.0° |
| N04 | C15 | C14 | 118.1° | 120.2° |
| N04 | C15 | H151 | 121.0° | 119.9° |
| C06 | C05 | C07 | 106.2° | 104.4° |
| C06 | C05 | C08 | 116.0° | 111.8° |
| C06 | C05 | C09 | 116.6° | 111.9° |
| C05 | C06 | C10 | 101.5° | 104.8° |
| C05 | C06 | H061 | 111.4° | 110.3° |
| C05 | C06 | H062 | 111.4° | 110.4° |
| C07 | C05 | C08 | 112.8° | 111.6° |
| C07 | C05 | C09 | 105.7° | 111.8° |
| C05 | C07 | H072 | 110.0° | 110.6° |
| C05 | C07 | H071 | 109.9° | 110.7° |
| C08 | C05 | C09 | 99.2° | 105.5° |
| C05 | C08 | C11 | 103.6° | 103.5° |
| C05 | C08 | H082 | 110.9° | 110.6° |
| C05 | C08 | H081 | 110.9° | 110.6° |
| C05 | C09 | H092 | 110.4° | 110.4° |
| C05 | C09 | H091 | 110.4° | 110.5° |
| C06 | C10 | H102 | 110.4° | 109.9° |
| C06 | C10 | H101 | 110.4° | 109.9° |
| C10 | C06 | H061 | 111.4° | 110.4° |
| C10 | C06 | H062 | 111.4° | 110.4° |
| C11 | C08 | H082 | 110.9° | 110.6° |
| C11 | C08 | H081 | 111.0° | 110.6° |
| C08 | C11 | H112 | 111.0° | 110.3° |
| C08 | C11 | H111 | 111.0° | 110.4° |
| C12 | C13 | H131 | 118.4° | 120.1° |
| C14 | C15 | H151 | 120.9° | 119.8° |
| C15 | C14 | H141 | 119.4° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.9° |
| H061 | C06 | H062 | 109.5° | 110.4° |
| H072 | C07 | H071 | 109.5° | 110.6° |
| H082 | C08 | H081 | 109.5° | 110.7° |
| H092 | C09 | H091 | 109.5° | 110.3° |
| H112 | C11 | H111 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C09 | C05 | C06 | 87.4° | 98.8° |
| O01 | C09 | C05 | C07 | 154.8° | 144.4° |
| O01 | C09 | C05 | C08 | 37.8° | 23.0° |
| O01 | C09 | C05 | H092 | 119.4° | 118.7° |
| O01 | C09 | C05 | H091 | 119.4° | 118.9° |
| C09 | O01 | C11 | C08 | 11.2° | 39.6° |
| O01 | C09 | H092 | H091 | 121.8° | 122.5° |
| C09 | O01 | C11 | H112 | 130.2° | 158.4° |
| C09 | O01 | C11 | H111 | 107.8° | 79.3° |
| O01 | C11 | C08 | C05 | 35.4° | 23.8° |
| C11 | O01 | C09 | C05 | 17.0° | 39.2° |
| O01 | C11 | C08 | H112 | 119.0° | 118.9° |
| O01 | C11 | C08 | H111 | 119.0° | 119.0° |
| O01 | C11 | C08 | H082 | 154.4° | 94.7° |
| O01 | C11 | C08 | H081 | 83.7° | 142.3° |
| C11 | O01 | C09 | H092 | 136.4° | 79.6° |
| C11 | O01 | C09 | H091 | 102.4° | 158.0° |
| O01 | C11 | H112 | H111 | 122.9° | 122.4° |
| C07 | N02 | C10 | C12 | 169.6° | 120.7° |
| C07 | N02 | C12 | N03 | 5.8° | 0.0° |
| N02 | C07 | C05 | C06 | 21.2° | 35.6° |
| N02 | C07 | C05 | H072 | 119.7° | 118.3° |
| N02 | C07 | C05 | H071 | 119.7° | 118.7° |
| N02 | C07 | C05 | C08 | 106.9° | 85.3° |
| N02 | C07 | C05 | C09 | 145.8° | 156.8° |
| C07 | N02 | C10 | C06 | 26.6° | 24.9° |
| C07 | N02 | C12 | C13 | 176.0° | 180.0° |
| C07 | N02 | C10 | H102 | 146.1° | 144.3° |
| C07 | N02 | C10 | H101 | 92.8° | 94.6° |
| N02 | C07 | H072 | H071 | 120.9° | 123.3° |
| C10 | N02 | C12 | N03 | 160.8° | 117.8° |
| N02 | C10 | C06 | C05 | 39.9° | 2.0° |
| C10 | N02 | C07 | C05 | 3.9° | 37.5° |
| N02 | C10 | C06 | H102 | 119.5° | 119.4° |
| N02 | C10 | C06 | H101 | 119.4° | 119.4° |
| C10 | N02 | C12 | C13 | 17.3° | 62.3° |
| N02 | C10 | H102 | H101 | 121.6° | 121.2° |
| N02 | C10 | C06 | H061 | 158.6° | 120.8° |
| N02 | C10 | C06 | H062 | 78.8° | 116.8° |
| C10 | N02 | C07 | H072 | 115.9° | 80.9° |
| C10 | N02 | C07 | H071 | 123.5° | 156.0° |
| N02 | C12 | N03 | C13 | 178.2° | 180.0° |
| N02 | C12 | N03 | C14 | 177.6° | 180.0° |
| N02 | C12 | C13 | N04 | 177.8° | 179.7° |
| C12 | N02 | C07 | C05 | 165.1° | 158.3° |
| C12 | N02 | C10 | C06 | 143.0° | 145.6° |
| C12 | N02 | C10 | H102 | 23.5° | 95.0° |
| C12 | N02 | C10 | H101 | 97.5° | 26.1° |
| N02 | C12 | C13 | H131 | 2.2° | 0.0° |
| C12 | N02 | C07 | H072 | 75.2° | 39.9° |
| C12 | N02 | C07 | H071 | 45.4° | 83.2° |
| N03 | C12 | C13 | N04 | 0.5° | 0.3° |
| C12 | N03 | C14 | C15 | 0.1° | 0.3° |
| N03 | C12 | C13 | H131 | 179.5° | 180.0° |
| C12 | N03 | C14 | H141 | 179.8° | 179.8° |
| N03 | C14 | C15 | N04 | 0.5° | 0.3° |
| C14 | N03 | C12 | C13 | 0.6° | 0.0° |
| N03 | C14 | C15 | H141 | 180.0° | 179.9° |
| N03 | C14 | C15 | H151 | 179.5° | 180.0° |
| N04 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | N04 | C15 | C14 | 0.6° | 0.0° |
| C13 | N04 | C15 | H151 | 179.4° | 179.7° |
| C15 | N04 | C13 | C12 | 0.1° | 0.3° |
| N04 | C15 | C14 | H151 | 180.0° | 179.7° |
| C15 | N04 | C13 | H131 | 179.9° | 180.0° |
| N04 | C15 | C14 | H141 | 179.6° | 179.8° |
| C06 | C05 | C07 | C08 | 128.2° | 120.9° |
| C06 | C05 | C07 | C09 | 124.5° | 121.2° |
| C06 | C05 | C08 | C09 | 125.7° | 121.9° |
| C05 | C06 | C10 | H061 | 118.7° | 118.8° |
| C05 | C06 | C10 | H062 | 118.7° | 118.9° |
| C06 | C05 | C08 | C11 | 81.0° | 122.3° |
| C05 | C06 | C10 | H102 | 159.4° | 121.4° |
| C05 | C06 | C10 | H101 | 79.5° | 117.4° |
| C05 | C06 | H061 | H062 | 123.7° | 122.3° |
| C06 | C05 | C07 | H072 | 141.0° | 82.7° |
| C06 | C05 | C07 | H071 | 98.5° | 154.4° |
| C06 | C05 | C08 | H082 | 38.1° | 3.8° |
| C06 | C05 | C08 | H081 | 160.0° | 119.2° |
| C06 | C05 | C09 | H092 | 32.0° | 142.4° |
| C06 | C05 | C09 | H091 | 153.2° | 20.1° |
| C07 | C05 | C08 | C09 | 111.4° | 121.6° |
| C07 | C05 | C06 | C10 | 36.9° | 20.5° |
| C07 | C05 | C08 | C11 | 156.2° | 121.2° |
| C07 | C05 | C06 | H061 | 155.6° | 98.3° |
| C07 | C05 | C06 | H062 | 81.8° | 139.4° |
| C05 | C07 | H072 | H071 | 120.9° | 123.0° |
| C07 | C05 | C08 | H082 | 84.8° | 120.3° |
| C07 | C05 | C08 | H081 | 37.1° | 2.7° |
| C07 | C05 | C09 | H092 | 85.8° | 25.7° |
| C07 | C05 | C09 | H091 | 35.4° | 96.6° |
| C08 | C05 | C06 | C10 | 89.4° | 100.3° |
| C05 | C08 | C11 | H082 | 119.1° | 118.5° |
| C05 | C08 | C11 | H081 | 119.0° | 118.5° |
| C08 | C05 | C06 | H061 | 29.3° | 140.9° |
| C08 | C05 | C06 | H062 | 151.9° | 18.6° |
| C08 | C05 | C07 | H072 | 12.8° | 156.4° |
| C08 | C05 | C07 | H071 | 133.4° | 33.4° |
| C05 | C08 | H082 | H081 | 122.7° | 123.0° |
| C08 | C05 | C09 | H092 | 157.2° | 95.8° |
| C08 | C05 | C09 | H091 | 81.6° | 141.9° |
| C05 | C08 | C11 | H112 | 154.4° | 142.6° |
| C05 | C08 | C11 | H111 | 83.6° | 95.2° |
| C09 | C05 | C06 | C10 | 154.4° | 141.6° |
| C09 | C05 | C08 | C11 | 44.7° | 0.4° |
| C09 | C05 | C06 | H061 | 86.9° | 22.8° |
| C09 | C05 | C06 | H062 | 35.6° | 99.5° |
| C09 | C05 | C07 | H072 | 94.5° | 38.5° |
| C09 | C05 | C07 | H071 | 26.1° | 84.5° |
| C09 | C05 | C08 | H082 | 163.8° | 118.1° |
| C09 | C05 | C08 | H081 | 74.4° | 118.9° |
| C05 | C09 | H092 | H091 | 121.7° | 122.4° |
| C06 | C10 | H102 | H101 | 121.6° | 121.1° |
| C10 | C06 | H061 | H062 | 123.7° | 122.4° |
| C11 | C08 | H082 | H081 | 122.8° | 122.9° |
| C08 | C11 | H112 | H111 | 122.8° | 122.2° |
| H102 | C10 | C06 | H061 | 81.9° | 119.8° |
| H102 | C10 | C06 | H062 | 40.6° | 2.6° |
| H101 | C10 | C06 | H061 | 39.2° | 1.4° |
| H101 | C10 | C06 | H062 | 161.8° | 123.7° |
| H151 | C15 | C14 | H141 | 0.4° | 0.1° |
| H082 | C08 | C11 | H112 | 86.5° | 24.1° |
| H082 | C08 | C11 | H111 | 35.4° | 146.3° |
| H081 | C08 | C11 | H112 | 35.4° | 98.9° |
| H081 | C08 | C11 | H111 | 157.3° | 23.3° |
