A1C01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | sing | 1.44Å | 1.52Å | |
| O22 | C18 | sing | 1.36Å | 1.45Å | |
| C21 | C20 | sing | 1.55Å | 1.51Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.52Å | 1.51Å | |
| C19 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C01 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C01 | sing | 1.38Å | 1.43Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.57Å | |
| C02 | C03 | sing | 1.53Å | 1.57Å | |
| C03 | O04 | sing | 1.43Å | 1.47Å | |
| O04 | C05 | sing | 1.43Å | 1.46Å | |
| C06 | C05 | sing | 1.53Å | 1.58Å | |
| C06 | C07 | sing | 1.53Å | 1.58Å | |
| C07 | C08 | sing | 1.53Å | 1.58Å | |
| C08 | C09 | sing | 1.53Å | 1.58Å | |
| C09 | C10 | sing | 1.51Å | 1.56Å | |
| C10 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O22 | C18 | 106.8° | 109.2° |
| O22 | C21 | C20 | 105.7° | 102.8° |
| O22 | C21 | H211 | 110.4° | 110.7° |
| O22 | C21 | H212 | 110.4° | 110.9° |
| O22 | C18 | C17 | 124.8° | 129.9° |
| O22 | C18 | C19 | 112.0° | 111.3° |
| C21 | C20 | C19 | 106.8° | 101.9° |
| C21 | C20 | H202 | 110.1° | 110.9° |
| C21 | C20 | H201 | 110.1° | 110.9° |
| C20 | C21 | H211 | 110.4° | 110.7° |
| C20 | C21 | H212 | 110.4° | 110.7° |
| C17 | C18 | C19 | 123.2° | 118.8° |
| C18 | C17 | C16 | 118.0° | 120.3° |
| C18 | C17 | H171 | 121.0° | 119.9° |
| C18 | C19 | C20 | 108.2° | 107.0° |
| C18 | C19 | C23 | 117.7° | 120.8° |
| C17 | C16 | C01 | 121.3° | 120.3° |
| C17 | C16 | H161 | 119.3° | 119.8° |
| C16 | C17 | H171 | 121.0° | 119.8° |
| C20 | C19 | C23 | 134.1° | 132.2° |
| C19 | C20 | H202 | 110.1° | 111.0° |
| C19 | C20 | H201 | 110.1° | 111.0° |
| C19 | C23 | C01 | 122.7° | 120.0° |
| C19 | C23 | H231 | 118.6° | 120.0° |
| C16 | C01 | C23 | 117.0° | 119.7° |
| C16 | C01 | C02 | 121.8° | 120.2° |
| C01 | C16 | H161 | 119.3° | 119.8° |
| C23 | C01 | C02 | 121.1° | 120.1° |
| C01 | C23 | H231 | 118.6° | 120.0° |
| C01 | C02 | C03 | 115.7° | 109.5° |
| C01 | C02 | H022 | 107.9° | 109.5° |
| C01 | C02 | H021 | 107.9° | 109.4° |
| C02 | C03 | O04 | 111.8° | 109.5° |
| C03 | C02 | H022 | 107.9° | 109.5° |
| C03 | C02 | H021 | 107.9° | 109.5° |
| C02 | C03 | H032 | 108.9° | 109.5° |
| C02 | C03 | H031 | 108.9° | 109.4° |
| C03 | O04 | C05 | 113.5° | 114.0° |
| O04 | C03 | H032 | 108.9° | 109.4° |
| O04 | C03 | H031 | 108.9° | 109.5° |
| O04 | C05 | C06 | 108.3° | 109.5° |
| O04 | C05 | H052 | 109.8° | 109.5° |
| O04 | C05 | H051 | 109.8° | 109.4° |
| C05 | C06 | C07 | 113.2° | 109.5° |
| C06 | C05 | H052 | 109.8° | 109.5° |
| C06 | C05 | H051 | 109.8° | 109.5° |
| C05 | C06 | H062 | 108.5° | 109.5° |
| C05 | C06 | H061 | 108.6° | 109.5° |
| C06 | C07 | C08 | 115.9° | 109.5° |
| C07 | C06 | H062 | 108.6° | 109.5° |
| C07 | C06 | H061 | 108.5° | 109.4° |
| C06 | C07 | H071 | 107.8° | 109.5° |
| C06 | C07 | H072 | 107.8° | 109.4° |
| C07 | C08 | C09 | 116.2° | 109.5° |
| C08 | C07 | H071 | 107.9° | 109.5° |
| C08 | C07 | H072 | 107.8° | 109.5° |
| C07 | C08 | H082 | 107.7° | 109.4° |
| C07 | C08 | H081 | 107.8° | 109.5° |
| C08 | C09 | C10 | 116.7° | 109.5° |
| C09 | C08 | H082 | 107.7° | 109.5° |
| C09 | C08 | H081 | 107.8° | 109.5° |
| C08 | C09 | H091 | 107.6° | 109.5° |
| C08 | C09 | H092 | 107.6° | 109.5° |
| C09 | C10 | C15 | 121.3° | 120.0° |
| C09 | C10 | C11 | 120.2° | 120.0° |
| C10 | C09 | H091 | 107.6° | 109.5° |
| C10 | C09 | H092 | 107.6° | 109.4° |
| C15 | C10 | C11 | 118.5° | 120.0° |
| C10 | C15 | C14 | 121.0° | 120.0° |
| C10 | C15 | H151 | 119.5° | 120.0° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C10 | C11 | H111 | 119.4° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C14 | C15 | H151 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H111 | 119.5° | 120.0° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.4° | 120.0° |
| C14 | C13 | H131 | 120.3° | 120.0° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C13 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| H022 | C02 | H021 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 110.9° |
| H211 | C21 | H212 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C20 | H211 | 119.4° | 118.3° |
| O22 | C21 | C20 | H212 | 119.4° | 118.5° |
| C21 | O22 | C18 | C17 | 175.6° | 161.2° |
| C21 | O22 | C18 | C19 | 4.6° | 19.3° |
| O22 | C21 | C20 | C19 | 6.9° | 25.2° |
| O22 | C21 | C20 | H202 | 112.7° | 143.4° |
| O22 | C21 | C20 | H201 | 126.5° | 93.0° |
| O22 | C21 | H211 | H212 | 121.8° | 123.5° |
| C18 | O22 | C21 | C20 | 7.0° | 27.8° |
| O22 | C18 | C17 | C19 | 179.8° | 179.5° |
| O22 | C18 | C17 | C16 | 179.9° | 179.0° |
| O22 | C18 | C19 | C20 | 0.2° | 1.4° |
| O22 | C18 | C19 | C23 | 180.0° | 178.6° |
| O22 | C18 | C17 | H171 | 0.1° | 0.9° |
| C18 | O22 | C21 | H211 | 126.4° | 90.4° |
| C18 | O22 | C21 | H212 | 112.4° | 146.2° |
| C21 | C20 | C19 | C18 | 4.4° | 15.2° |
| C21 | C20 | C19 | H202 | 119.6° | 118.1° |
| C21 | C20 | C19 | H201 | 119.6° | 118.2° |
| C21 | C20 | C19 | C23 | 175.5° | 164.8° |
| C21 | C20 | H202 | H201 | 121.2° | 123.7° |
| C20 | C21 | H211 | H212 | 121.8° | 123.2° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 180.0° | 179.0° |
| C17 | C18 | C19 | C23 | 0.1° | 0.9° |
| C18 | C17 | C16 | C01 | 0.0° | 0.1° |
| C18 | C17 | C16 | H161 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.1° | 0.5° |
| C18 | C19 | C20 | C23 | 179.9° | 180.0° |
| C18 | C19 | C23 | C01 | 0.1° | 1.0° |
| C19 | C18 | C17 | H171 | 179.9° | 179.6° |
| C18 | C19 | C20 | H202 | 115.2° | 133.3° |
| C18 | C19 | C20 | H201 | 123.9° | 103.0° |
| C18 | C19 | C23 | H231 | 179.9° | 179.6° |
| C17 | C16 | C01 | H161 | 180.0° | 179.7° |
| C17 | C16 | C01 | C23 | 0.0° | 0.1° |
| C17 | C16 | C01 | C02 | 179.9° | 180.0° |
| C20 | C19 | C23 | C01 | 180.0° | 178.9° |
| C19 | C20 | H202 | H201 | 121.2° | 123.8° |
| C19 | C20 | C21 | H211 | 126.3° | 93.0° |
| C19 | C20 | C21 | H212 | 112.5° | 143.7° |
| C20 | C19 | C23 | H231 | 0.0° | 0.4° |
| C19 | C23 | C01 | C16 | 0.0° | 0.6° |
| C19 | C23 | C01 | H231 | 180.0° | 179.4° |
| C19 | C23 | C01 | C02 | 179.9° | 179.5° |
| C23 | C19 | C20 | H202 | 64.9° | 46.7° |
| C23 | C19 | C20 | H201 | 55.9° | 77.0° |
| C16 | C01 | C23 | C02 | 179.9° | 179.9° |
| C16 | C01 | C02 | C03 | 144.6° | 89.9° |
| C01 | C16 | C17 | H171 | 180.0° | 180.0° |
| C16 | C01 | C02 | H022 | 23.7° | 150.0° |
| C16 | C01 | C02 | H021 | 94.4° | 30.0° |
| C16 | C01 | C23 | H231 | 179.9° | 180.0° |
| C23 | C01 | C02 | C03 | 35.4° | 90.0° |
| C23 | C01 | C16 | H161 | 180.0° | 179.8° |
| C23 | C01 | C02 | H022 | 156.4° | 30.1° |
| C23 | C01 | C02 | H021 | 85.5° | 150.1° |
| C01 | C02 | C03 | H022 | 120.9° | 120.1° |
| C01 | C02 | C03 | H021 | 120.9° | 120.0° |
| C01 | C02 | C03 | O04 | 78.8° | 179.9° |
| C02 | C01 | C16 | H161 | 0.1° | 0.3° |
| C01 | C02 | H022 | H021 | 117.2° | 119.9° |
| C01 | C02 | C03 | H032 | 41.5° | 60.0° |
| C01 | C02 | C03 | H031 | 160.8° | 60.0° |
| C02 | C01 | C23 | H231 | 0.1° | 0.1° |
| C02 | C03 | O04 | H032 | 120.4° | 120.0° |
| C02 | C03 | O04 | H031 | 120.3° | 120.0° |
| C02 | C03 | O04 | C05 | 173.2° | 179.9° |
| C03 | C02 | H022 | H021 | 117.2° | 120.0° |
| C02 | C03 | H032 | H031 | 118.9° | 119.9° |
| C03 | O04 | C05 | C06 | 126.3° | 180.0° |
| O04 | C03 | C02 | H022 | 160.2° | 60.0° |
| O04 | C03 | C02 | H021 | 42.1° | 60.0° |
| O04 | C03 | H032 | H031 | 119.0° | 120.1° |
| C03 | O04 | C05 | H052 | 6.5° | 59.9° |
| C03 | O04 | C05 | H051 | 113.9° | 60.0° |
| O04 | C05 | C06 | H052 | 119.8° | 120.1° |
| O04 | C05 | C06 | H051 | 119.8° | 119.9° |
| O04 | C05 | C06 | C07 | 140.6° | 180.0° |
| C05 | O04 | C03 | H032 | 66.5° | 60.1° |
| C05 | O04 | C03 | H031 | 52.9° | 59.9° |
| O04 | C05 | H052 | H051 | 120.6° | 119.9° |
| O04 | C05 | C06 | H062 | 20.0° | 60.0° |
| O04 | C05 | C06 | H061 | 98.9° | 59.9° |
| C05 | C06 | C07 | H062 | 120.5° | 120.0° |
| C05 | C06 | C07 | H061 | 120.5° | 120.1° |
| C05 | C06 | C07 | C08 | 154.4° | 180.0° |
| C06 | C05 | H052 | H051 | 120.5° | 120.0° |
| C05 | C06 | H062 | H061 | 118.3° | 120.0° |
| C05 | C06 | C07 | H071 | 33.4° | 60.0° |
| C05 | C06 | C07 | H072 | 84.7° | 60.0° |
| C06 | C07 | C08 | H071 | 120.9° | 120.0° |
| C06 | C07 | C08 | H072 | 120.9° | 120.0° |
| C06 | C07 | C08 | C09 | 136.6° | 180.0° |
| C07 | C06 | C05 | H052 | 99.6° | 60.0° |
| C07 | C06 | C05 | H051 | 20.8° | 60.0° |
| C07 | C06 | H062 | H061 | 118.3° | 120.0° |
| C06 | C07 | H071 | H072 | 117.1° | 119.9° |
| C06 | C07 | C08 | H082 | 15.6° | 60.0° |
| C06 | C07 | C08 | H081 | 102.4° | 60.0° |
| C07 | C08 | C09 | H082 | 121.0° | 119.9° |
| C07 | C08 | C09 | H081 | 121.0° | 120.0° |
| C07 | C08 | C09 | C10 | 64.5° | 180.0° |
| C08 | C07 | C06 | H062 | 85.1° | 60.0° |
| C08 | C07 | C06 | H061 | 33.8° | 59.9° |
| C08 | C07 | H071 | H072 | 117.1° | 120.0° |
| C07 | C08 | H082 | H081 | 116.9° | 120.0° |
| C07 | C08 | C09 | H091 | 56.6° | 60.0° |
| C07 | C08 | C09 | H092 | 174.5° | 60.1° |
| C08 | C09 | C10 | H091 | 121.0° | 120.1° |
| C08 | C09 | C10 | H092 | 121.1° | 120.0° |
| C08 | C09 | C10 | C15 | 88.1° | 90.0° |
| C08 | C09 | C10 | C11 | 92.1° | 89.8° |
| C09 | C08 | C07 | H071 | 102.5° | 60.0° |
| C09 | C08 | C07 | H072 | 15.6° | 60.0° |
| C09 | C08 | H082 | H081 | 116.9° | 120.1° |
| C08 | C09 | H091 | H092 | 116.7° | 120.0° |
| C09 | C10 | C15 | C11 | 179.8° | 179.7° |
| C09 | C10 | C15 | C14 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 180.0° | 179.7° |
| C09 | C10 | C11 | H111 | 0.0° | 0.3° |
| C09 | C10 | C15 | H151 | 0.0° | 0.3° |
| C10 | C09 | C08 | H082 | 174.6° | 60.0° |
| C10 | C09 | C08 | H081 | 56.5° | 60.0° |
| C10 | C09 | H091 | H092 | 116.7° | 119.9° |
| C10 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.2° |
| C15 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C15 | C14 | H141 | 179.9° | 180.0° |
| C15 | C10 | C09 | H091 | 33.0° | 150.0° |
| C15 | C10 | C09 | H092 | 150.9° | 30.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H121 | 179.9° | 179.9° |
| C11 | C10 | C15 | H151 | 179.8° | 180.0° |
| C11 | C10 | C09 | H091 | 146.9° | 30.3° |
| C11 | C10 | C09 | H092 | 28.9° | 150.3° |
| C15 | C14 | C13 | H141 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.0° | 0.2° |
| C15 | C14 | C13 | H131 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 179.9° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.1° |
| H121 | C12 | C13 | H131 | 0.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.0° | 0.1° |
| H141 | C14 | C15 | H151 | 0.1° | 0.1° |
| H161 | C16 | C17 | H171 | 0.0° | 0.4° |
| H022 | C02 | C03 | H032 | 79.4° | 180.0° |
| H022 | C02 | C03 | H031 | 39.9° | 60.1° |
| H021 | C02 | C03 | H032 | 162.4° | 60.0° |
| H021 | C02 | C03 | H031 | 78.3° | 179.9° |
| H052 | C05 | C06 | H062 | 139.8° | 60.0° |
| H052 | C05 | C06 | H061 | 20.9° | 180.0° |
| H051 | C05 | C06 | H062 | 99.8° | 179.9° |
| H051 | C05 | C06 | H061 | 141.3° | 60.0° |
| H062 | C06 | C07 | H071 | 154.0° | 180.0° |
| H062 | C06 | C07 | H072 | 35.8° | 60.0° |
| H061 | C06 | C07 | H071 | 87.1° | 60.1° |
| H061 | C06 | C07 | H072 | 154.8° | 180.0° |
| H071 | C07 | C08 | H082 | 136.5° | 180.0° |
| H071 | C07 | C08 | H081 | 18.5° | 60.0° |
| H072 | C07 | C08 | H082 | 105.3° | 60.0° |
| H072 | C07 | C08 | H081 | 136.6° | 179.9° |
| H082 | C08 | C09 | H091 | 64.4° | 60.0° |
| H082 | C08 | C09 | H092 | 53.5° | 180.0° |
| H081 | C08 | C09 | H091 | 177.6° | 180.0° |
| H081 | C08 | C09 | H092 | 64.5° | 60.0° |
| H202 | C20 | C21 | H211 | 6.7° | 25.1° |
| H202 | C20 | C21 | H212 | 127.9° | 98.1° |
| H201 | C20 | C21 | H211 | 114.1° | 148.7° |
| H201 | C20 | C21 | H212 | 7.1° | 25.5° |
