A1AU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.22Å | |
| C05 | O04 | sing | 1.36Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| O04 | C03 | sing | 1.43Å | 1.45Å | |
| C11 | C03 | sing | 1.53Å | 1.54Å | |
| N12 | C11 | sing | 1.47Å | 1.45Å | |
| C13 | N12 | sing | 1.35Å | 1.34Å | |
| C15 | C14 | sing | 1.55Å | 1.54Å | |
| C16 | C15 | sing | 1.56Å | 1.53Å | |
| C17 | C16 | sing | 1.57Å | 1.54Å | |
| C18 | C17 | sing | 1.55Å | 1.55Å | |
| C19 | C18 | sing | 1.56Å | 1.52Å | |
| C20 | C19 | sing | 1.55Å | 1.55Å | |
| C21 | C20 | sing | 1.50Å | 1.49Å | |
| C22 | C21 | sing | 1.54Å | 1.51Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| O23 | C13 | doub | 1.21Å | 1.23Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O24 | C02 | sing | 1.34Å | 1.31Å | |
| C05 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.56Å | 1.55Å | |
| C16 | C20 | sing | 1.55Å | 1.53Å | |
| C20 | C22 | sing | 1.50Å | 1.48Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 125.5° | 120.0° |
| O01 | C02 | O24 | 124.6° | 120.0° |
| O04 | C05 | C06 | 131.5° | 120.1° |
| C05 | O04 | C03 | 123.3° | 117.0° |
| O04 | C05 | C10 | 108.2° | 120.0° |
| C05 | C06 | C07 | 119.2° | 119.9° |
| C06 | C05 | C10 | 120.0° | 119.9° |
| C05 | C06 | H061 | 120.4° | 120.0° |
| C06 | C07 | C08 | 120.8° | 120.1° |
| C07 | C06 | H061 | 120.4° | 120.0° |
| C06 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.1° |
| C08 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.9° |
| C08 | C09 | C10 | 120.4° | 120.1° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C09 | C08 | H081 | 120.0° | 119.9° |
| C09 | C10 | C05 | 119.6° | 119.9° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C09 | C10 | H101 | 120.2° | 120.0° |
| O04 | C03 | C11 | 108.3° | 109.5° |
| O04 | C03 | C02 | 124.8° | 109.5° |
| O04 | C03 | H031 | 102.1° | 109.5° |
| C03 | C11 | N12 | 103.3° | 109.4° |
| C11 | C03 | C02 | 114.7° | 109.5° |
| C11 | C03 | H031 | 101.4° | 109.5° |
| C03 | C11 | H112 | 111.0° | 109.5° |
| C03 | C11 | H111 | 111.0° | 109.5° |
| C11 | N12 | C13 | 123.2° | 119.9° |
| N12 | C11 | H112 | 111.0° | 109.5° |
| N12 | C11 | H111 | 111.0° | 109.5° |
| C11 | N12 | H121 | 118.4° | 120.1° |
| N12 | C13 | C14 | 114.3° | 120.0° |
| N12 | C13 | O23 | 122.3° | 120.0° |
| C13 | N12 | H121 | 118.4° | 120.0° |
| C14 | C15 | C16 | 106.8° | 104.6° |
| C15 | C14 | C13 | 107.0° | 110.4° |
| C15 | C14 | C19 | 97.8° | 104.5° |
| C14 | C15 | H152 | 110.1° | 110.4° |
| C14 | C15 | H151 | 110.1° | 110.4° |
| C15 | C14 | H141 | 108.1° | 110.4° |
| C15 | C16 | C17 | 108.7° | 103.6° |
| C15 | C16 | C20 | 90.4° | 100.4° |
| C16 | C15 | H152 | 110.1° | 110.4° |
| C16 | C15 | H151 | 110.1° | 110.5° |
| C15 | C16 | H161 | 116.5° | 116.4° |
| C16 | C17 | C18 | 104.4° | 104.6° |
| C17 | C16 | C20 | 104.9° | 100.4° |
| C17 | C16 | H161 | 116.3° | 116.9° |
| C16 | C17 | H172 | 110.7° | 110.4° |
| C16 | C17 | H171 | 110.7° | 110.4° |
| C17 | C18 | C19 | 101.6° | 104.6° |
| C18 | C17 | H172 | 110.7° | 110.4° |
| C18 | C17 | H171 | 110.7° | 110.6° |
| C17 | C18 | H182 | 111.4° | 111.1° |
| C17 | C18 | H181 | 111.4° | 109.7° |
| C18 | C19 | C20 | 101.6° | 100.4° |
| C18 | C19 | C14 | 107.3° | 103.6° |
| C18 | C19 | H191 | 114.9° | 116.3° |
| C19 | C18 | H182 | 111.4° | 110.4° |
| C19 | C18 | H181 | 111.4° | 110.4° |
| C19 | C20 | C21 | 128.5° | 124.4° |
| C20 | C19 | C14 | 102.9° | 100.4° |
| C19 | C20 | C16 | 95.1° | 98.0° |
| C19 | C20 | C22 | 129.0° | 124.3° |
| C20 | C19 | H191 | 114.4° | 116.6° |
| C20 | C21 | C22 | 59.4° | 59.3° |
| C21 | C20 | C16 | 122.6° | 124.4° |
| C21 | C20 | C22 | 61.0° | 61.5° |
| C20 | C21 | H211 | 120.1° | 117.6° |
| C20 | C21 | H212 | 120.1° | 117.6° |
| C21 | C22 | C20 | 59.6° | 59.3° |
| C22 | C21 | H211 | 120.1° | 117.6° |
| C22 | C21 | H212 | 120.1° | 117.7° |
| C21 | C22 | H221 | 120.1° | 117.6° |
| C21 | C22 | H222 | 120.1° | 117.6° |
| C14 | C13 | O23 | 123.1° | 120.0° |
| C13 | C14 | C19 | 126.6° | 110.4° |
| C13 | C14 | H141 | 108.1° | 110.4° |
| C03 | C02 | O24 | 109.6° | 120.0° |
| C02 | C03 | H031 | 101.5° | 109.5° |
| C02 | O24 | H1 | 109.5° | 117.0° |
| C05 | C10 | H101 | 120.2° | 120.1° |
| C14 | C19 | H191 | 114.3° | 116.9° |
| C19 | C14 | H141 | 107.9° | 110.5° |
| C16 | C20 | C22 | 122.0° | 124.3° |
| C20 | C16 | H161 | 116.6° | 116.6° |
| C20 | C22 | H221 | 120.1° | 117.6° |
| C20 | C22 | H222 | 120.1° | 117.7° |
| H152 | C15 | H151 | 109.5° | 110.3° |
| H211 | C21 | H212 | 109.5° | 115.6° |
| H221 | C22 | H222 | 109.4° | 115.6° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.5° | 110.4° |
| H182 | C18 | H181 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O04 | 108.7° | 5.0° |
| O01 | C02 | C03 | C11 | 29.2° | 115.0° |
| O01 | C02 | C03 | O24 | 175.0° | 179.7° |
| O01 | C02 | C03 | H031 | 137.5° | 125.0° |
| O01 | C02 | O24 | H1 | 0.0° | 0.1° |
| O04 | C05 | C06 | C10 | 172.6° | 179.8° |
| O04 | C05 | C06 | C07 | 176.3° | 179.9° |
| O04 | C05 | C10 | C09 | 178.0° | 180.0° |
| C05 | O04 | C03 | C11 | 144.9° | 156.0° |
| C05 | O04 | C03 | C02 | 4.8° | 84.0° |
| C05 | O04 | C03 | H031 | 108.7° | 36.0° |
| O04 | C05 | C06 | H061 | 3.7° | 0.0° |
| O04 | C05 | C10 | H101 | 2.0° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.9° | 0.0° |
| C06 | C05 | C10 | C09 | 3.9° | 0.2° |
| C06 | C05 | O04 | C03 | 40.2° | 5.1° |
| C06 | C05 | C10 | H101 | 176.1° | 179.7° |
| C05 | C06 | C07 | H071 | 178.1° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.1° | 0.2° |
| C07 | C06 | C05 | C10 | 3.8° | 0.2° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 0.2° | 0.2° |
| C08 | C07 | C06 | H061 | 178.1° | 180.0° |
| C07 | C08 | C09 | H091 | 179.8° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.8° |
| C08 | C09 | C10 | C05 | 2.1° | 0.0° |
| C08 | C09 | C10 | H101 | 177.9° | 180.0° |
| C09 | C08 | C07 | H071 | 179.9° | 179.7° |
| C09 | C10 | C05 | H101 | 180.0° | 179.9° |
| C10 | C09 | C08 | H081 | 179.8° | 180.0° |
| O04 | C03 | C11 | C02 | 144.6° | 120.0° |
| O04 | C03 | C11 | H031 | 107.0° | 120.0° |
| O04 | C03 | C11 | N12 | 15.6° | 65.0° |
| O04 | C03 | C02 | H031 | 113.8° | 120.0° |
| O04 | C03 | C02 | O24 | 76.3° | 175.3° |
| C03 | O04 | C05 | C10 | 146.6° | 174.8° |
| O04 | C03 | C11 | H112 | 134.6° | 175.0° |
| O04 | C03 | C11 | H111 | 103.4° | 55.0° |
| C03 | C11 | N12 | H112 | 119.0° | 120.0° |
| C03 | C11 | N12 | H111 | 119.0° | 120.0° |
| C03 | C11 | N12 | C13 | 112.3° | 180.0° |
| C11 | C03 | C02 | H031 | 108.3° | 120.0° |
| C11 | C03 | C02 | O24 | 145.8° | 64.7° |
| C03 | C11 | H112 | H111 | 122.9° | 120.0° |
| C03 | C11 | N12 | H121 | 67.7° | 0.1° |
| C11 | N12 | C13 | H121 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 173.8° | 180.0° |
| C11 | N12 | C13 | O23 | 0.2° | 0.0° |
| N12 | C11 | C03 | C02 | 160.1° | 175.0° |
| N12 | C11 | C03 | H031 | 91.4° | 55.0° |
| N12 | C11 | H112 | H111 | 122.9° | 120.1° |
| N12 | C13 | C14 | C15 | 54.7° | 168.4° |
| N12 | C13 | C14 | O23 | 174.0° | 180.0° |
| N12 | C13 | C14 | C19 | 168.4° | 76.5° |
| C13 | N12 | C11 | H112 | 128.8° | 60.0° |
| C13 | N12 | C11 | H111 | 6.8° | 60.0° |
| N12 | C13 | C14 | H141 | 61.5° | 46.0° |
| C14 | C15 | C16 | H152 | 119.6° | 118.8° |
| C14 | C15 | C16 | H151 | 119.6° | 118.8° |
| C14 | C15 | C16 | C17 | 50.9° | 70.7° |
| C15 | C14 | C19 | C18 | 86.9° | 70.7° |
| C15 | C14 | C19 | C20 | 19.8° | 32.8° |
| C15 | C14 | C13 | C19 | 113.8° | 115.1° |
| C15 | C14 | C13 | H141 | 116.1° | 122.4° |
| C15 | C14 | C13 | O23 | 119.3° | 11.6° |
| C15 | C14 | C19 | H141 | 111.9° | 118.8° |
| C14 | C15 | C16 | C20 | 55.0° | 32.8° |
| C14 | C15 | H152 | H151 | 121.2° | 122.3° |
| C15 | C14 | C19 | H191 | 144.5° | 159.9° |
| C14 | C15 | C16 | H161 | 175.3° | 159.6° |
| C15 | C16 | C17 | C20 | 95.6° | 103.5° |
| C15 | C16 | C17 | H161 | 133.9° | 129.4° |
| C15 | C16 | C17 | C18 | 75.3° | 70.6° |
| C15 | C16 | C20 | C19 | 63.5° | 53.0° |
| C15 | C16 | C20 | C21 | 153.4° | 165.1° |
| C16 | C15 | C14 | C13 | 110.2° | 118.8° |
| C16 | C15 | C14 | C19 | 22.0° | 0.0° |
| C15 | C16 | C20 | H161 | 120.2° | 126.6° |
| C15 | C16 | C20 | C22 | 79.6° | 88.6° |
| C16 | C15 | H152 | H151 | 121.2° | 122.4° |
| C16 | C15 | C14 | H141 | 133.7° | 118.8° |
| C15 | C16 | C17 | H172 | 43.9° | 48.1° |
| C15 | C16 | C17 | H171 | 165.5° | 170.4° |
| C16 | C17 | C18 | H172 | 119.2° | 118.7° |
| C16 | C17 | C18 | H171 | 119.2° | 118.8° |
| C16 | C17 | C18 | C19 | 14.9° | 0.0° |
| C17 | C16 | C20 | C19 | 45.9° | 53.0° |
| C17 | C16 | C20 | C21 | 97.1° | 88.9° |
| C17 | C16 | C20 | H161 | 130.3° | 127.3° |
| C17 | C16 | C20 | C22 | 170.9° | 165.4° |
| C17 | C16 | C15 | H152 | 68.7° | 48.2° |
| C17 | C16 | C15 | H151 | 170.5° | 170.5° |
| C16 | C17 | H172 | H171 | 122.4° | 122.3° |
| C16 | C17 | C18 | H182 | 133.6° | 119.1° |
| C16 | C17 | C18 | H181 | 103.8° | 118.4° |
| C17 | C18 | C19 | H182 | 118.7° | 119.6° |
| C17 | C18 | C19 | H181 | 118.7° | 117.9° |
| C17 | C18 | C19 | C20 | 44.7° | 32.8° |
| C17 | C18 | C19 | C14 | 62.9° | 70.7° |
| C18 | C17 | C16 | C20 | 20.3° | 32.8° |
| C17 | C18 | C19 | H191 | 168.8° | 159.6° |
| C18 | C17 | C16 | H161 | 150.8° | 159.9° |
| C18 | C17 | H172 | H171 | 122.4° | 122.6° |
| C17 | C18 | H182 | H181 | 123.6° | 122.0° |
| C18 | C19 | C20 | C14 | 111.0° | 106.1° |
| C18 | C19 | C20 | H191 | 124.4° | 126.6° |
| C18 | C19 | C20 | C21 | 83.6° | 88.9° |
| C18 | C19 | C14 | C13 | 31.0° | 48.1° |
| C18 | C19 | C14 | H191 | 128.6° | 129.4° |
| C18 | C19 | C20 | C16 | 56.0° | 53.0° |
| C18 | C19 | C20 | C22 | 164.9° | 165.4° |
| C18 | C19 | C14 | H141 | 161.2° | 170.5° |
| C19 | C18 | C17 | H172 | 104.3° | 118.8° |
| C19 | C18 | C17 | H171 | 134.1° | 118.8° |
| C19 | C18 | H182 | H181 | 123.7° | 122.5° |
| C19 | C20 | C21 | C16 | 130.1° | 132.3° |
| C19 | C20 | C21 | C22 | 118.6° | 113.9° |
| C20 | C19 | C14 | C13 | 137.8° | 151.6° |
| C20 | C19 | C14 | H191 | 124.7° | 127.1° |
| C19 | C20 | C16 | C22 | 143.2° | 141.6° |
| C19 | C20 | C21 | H211 | 9.3° | 138.8° |
| C19 | C20 | C21 | H212 | 132.1° | 6.5° |
| C19 | C20 | C22 | H221 | 8.5° | 6.8° |
| C19 | C20 | C22 | H222 | 132.8° | 138.8° |
| C20 | C19 | C14 | H141 | 92.1° | 86.0° |
| C19 | C20 | C16 | H161 | 176.2° | 179.6° |
| C20 | C19 | C18 | H182 | 163.5° | 86.8° |
| C20 | C19 | C18 | H181 | 74.0° | 150.7° |
| C20 | C21 | C22 | H211 | 109.3° | 107.3° |
| C20 | C21 | C22 | H212 | 109.3° | 107.2° |
| C21 | C20 | C19 | C14 | 165.4° | 165.0° |
| C21 | C20 | C16 | C22 | 73.8° | 76.5° |
| C21 | C20 | C19 | H191 | 40.8° | 37.7° |
| C20 | C21 | H211 | H212 | 145.1° | 146.0° |
| C20 | C21 | C22 | H221 | 109.4° | 107.3° |
| C20 | C21 | C22 | H222 | 109.4° | 107.4° |
| C21 | C20 | C16 | H161 | 33.2° | 38.4° |
| C22 | C21 | H211 | H212 | 145.1° | 146.2° |
| C21 | C22 | H221 | H222 | 144.9° | 146.0° |
| C13 | C14 | C19 | H141 | 130.2° | 122.4° |
| C13 | C14 | C15 | H152 | 9.4° | 0.0° |
| C13 | C14 | C15 | H151 | 130.3° | 122.3° |
| C13 | C14 | C19 | H191 | 97.6° | 81.3° |
| C14 | C13 | N12 | H121 | 6.2° | 0.0° |
| O23 | C13 | C14 | C19 | 5.5° | 103.5° |
| O23 | C13 | C14 | H141 | 124.6° | 134.0° |
| O23 | C13 | N12 | H121 | 179.8° | 180.0° |
| C02 | C03 | C11 | H112 | 80.9° | 55.0° |
| C02 | C03 | C11 | H111 | 41.1° | 65.0° |
| C03 | C02 | O24 | H1 | 175.0° | 179.7° |
| O24 | C02 | C03 | H031 | 37.5° | 55.3° |
| C10 | C05 | C06 | H061 | 176.2° | 179.8° |
| C05 | C10 | C09 | H091 | 177.9° | 179.8° |
| C14 | C19 | C20 | C16 | 55.0° | 53.0° |
| C14 | C19 | C20 | C22 | 84.1° | 88.6° |
| C19 | C14 | C15 | H152 | 141.5° | 118.8° |
| C19 | C14 | C15 | H151 | 97.6° | 118.9° |
| C14 | C19 | C18 | H182 | 55.8° | 169.7° |
| C14 | C19 | C18 | H181 | 178.3° | 47.2° |
| C20 | C16 | C15 | H152 | 174.5° | 151.6° |
| C20 | C16 | C15 | H151 | 64.7° | 86.1° |
| C16 | C20 | C19 | H191 | 179.6° | 179.6° |
| C16 | C20 | C21 | H211 | 139.3° | 6.5° |
| C16 | C20 | C21 | H212 | 2.1° | 138.8° |
| C16 | C20 | C22 | H221 | 138.3° | 138.7° |
| C16 | C20 | C22 | H222 | 3.0° | 6.8° |
| C20 | C16 | C17 | H172 | 139.5° | 151.5° |
| C20 | C16 | C17 | H171 | 98.8° | 86.1° |
| C22 | C20 | C19 | H191 | 40.4° | 38.8° |
| C20 | C22 | H221 | H222 | 145.0° | 146.2° |
| C22 | C20 | C16 | H161 | 40.6° | 38.0° |
| H031 | C03 | C11 | H112 | 27.6° | 65.1° |
| H031 | C03 | C11 | H111 | 149.5° | 175.0° |
| H061 | C06 | C07 | H071 | 1.9° | 0.1° |
| H091 | C09 | C10 | H101 | 2.1° | 0.2° |
| H091 | C09 | C08 | H081 | 0.2° | 0.2° |
| H152 | C15 | C14 | H141 | 106.7° | 122.3° |
| H152 | C15 | C16 | H161 | 65.1° | 81.6° |
| H151 | C15 | C14 | H141 | 14.1° | 0.0° |
| H151 | C15 | C16 | H161 | 55.7° | 40.7° |
| H191 | C19 | C14 | H141 | 32.6° | 41.1° |
| H191 | C19 | C18 | H182 | 72.4° | 40.0° |
| H191 | C19 | C18 | H181 | 50.1° | 82.5° |
| H211 | C21 | C22 | H221 | 0.1° | 145.4° |
| H211 | C21 | C22 | H222 | 141.3° | 0.1° |
| H212 | C21 | C22 | H221 | 141.3° | 0.1° |
| H212 | C21 | C22 | H222 | 0.1° | 145.4° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H112 | C11 | N12 | H121 | 51.3° | 120.0° |
| H111 | C11 | N12 | H121 | 173.3° | 119.9° |
| H161 | C16 | C17 | H172 | 90.0° | 81.3° |
| H161 | C16 | C17 | H171 | 31.6° | 41.0° |
| H172 | C17 | C18 | H182 | 14.4° | 122.1° |
| H172 | C17 | C18 | H181 | 137.0° | 0.3° |
| H171 | C17 | C18 | H182 | 107.2° | 0.3° |
| H171 | C17 | C18 | H181 | 15.3° | 122.8° |
