A1APV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.48Å | Aromatic |
| O22 | C19 | sing | 1.36Å | 1.47Å | |
| C19 | C18 | doub | 1.40Å | 1.51Å | Aromatic |
| C16 | C15 | sing | 1.49Å | 1.69Å | |
| C16 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.52Å | 1.63Å | |
| C18 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | O23 | sing | 1.35Å | 1.61Å | |
| C17 | C07 | sing | 1.51Å | 1.49Å | |
| C01 | C02 | doub | 1.31Å | 1.40Å | |
| C14 | N04 | sing | 1.47Å | 1.30Å | |
| C14 | C13 | sing | 1.53Å | 1.59Å | |
| C02 | C03 | sing | 1.51Å | 1.63Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | C09 | sing | 1.50Å | 1.70Å | |
| C12 | C13 | sing | 1.51Å | 1.61Å | |
| N04 | C03 | sing | 1.47Å | 1.31Å | |
| N04 | C05 | sing | 1.47Å | 1.61Å | |
| C07 | C13 | sing | 1.52Å | 1.57Å | |
| C07 | C08 | sing | 1.52Å | 1.61Å | |
| C07 | C06 | sing | 1.53Å | 1.41Å | |
| C13 | O24 | sing | 1.43Å | 1.47Å | |
| O23 | C08 | sing | 1.46Å | 1.40Å | |
| C09 | C08 | sing | 1.50Å | 1.55Å | |
| C09 | O10 | doub | 1.21Å | 1.25Å | |
| C05 | C06 | sing | 1.53Å | 1.70Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.5° | 123.3° |
| C20 | C21 | C16 | 119.0° | 120.2° |
| C21 | C20 | H201 | 119.8° | 118.4° |
| C20 | C21 | H211 | 120.5° | 119.9° |
| C20 | C19 | O22 | 119.6° | 121.5° |
| C20 | C19 | C18 | 120.1° | 117.0° |
| C19 | C20 | H201 | 119.8° | 118.3° |
| C21 | C16 | C15 | 122.5° | 125.0° |
| C21 | C16 | C17 | 119.5° | 115.8° |
| C16 | C21 | H211 | 120.5° | 119.9° |
| O22 | C19 | C18 | 120.3° | 121.5° |
| C19 | O22 | H221 | 109.5° | 113.9° |
| C19 | C18 | C17 | 118.1° | 117.9° |
| C19 | C18 | O23 | 136.0° | 131.9° |
| C15 | C16 | C17 | 118.0° | 119.2° |
| C16 | C15 | C14 | 112.9° | 113.6° |
| C16 | C15 | H152 | 108.6° | 108.7° |
| C16 | C15 | H151 | 108.6° | 108.6° |
| C16 | C17 | C18 | 122.9° | 125.6° |
| C16 | C17 | C07 | 125.9° | 126.6° |
| C15 | C14 | N04 | 104.2° | 110.2° |
| C15 | C14 | C13 | 118.0° | 114.3° |
| C15 | C14 | H141 | 106.5° | 107.3° |
| C14 | C15 | H152 | 108.6° | 108.7° |
| C14 | C15 | H151 | 108.6° | 108.7° |
| C17 | C18 | O23 | 105.9° | 110.2° |
| C18 | C17 | C07 | 111.2° | 107.7° |
| C18 | O23 | C08 | 105.1° | 108.7° |
| C17 | C07 | C13 | 114.3° | 105.7° |
| C17 | C07 | C08 | 101.6° | 100.9° |
| C17 | C07 | C06 | 109.5° | 109.8° |
| C01 | C02 | C03 | 126.5° | 120.0° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | 120.0° | 120.0° |
| C01 | C02 | H021 | 116.8° | 120.1° |
| N04 | C14 | C13 | 110.1° | 109.1° |
| C14 | N04 | C03 | 112.5° | 111.0° |
| C14 | N04 | C05 | 117.3° | 111.8° |
| N04 | C14 | H141 | 110.9° | 107.8° |
| C14 | C13 | C12 | 110.8° | 110.5° |
| C14 | C13 | C07 | 110.5° | 107.6° |
| C14 | C13 | O24 | 107.1° | 110.0° |
| C13 | C14 | H141 | 106.9° | 107.9° |
| C02 | C03 | N04 | 108.6° | 109.5° |
| C03 | C02 | H021 | 116.8° | 120.0° |
| C02 | C03 | H032 | 109.7° | 109.4° |
| C02 | C03 | H031 | 109.7° | 109.5° |
| C12 | C11 | C09 | 116.9° | 110.1° |
| C11 | C12 | C13 | 116.1° | 109.1° |
| C12 | C11 | H112 | 107.6° | 109.4° |
| C12 | C11 | H111 | 107.6° | 109.4° |
| C11 | C12 | H121 | 107.8° | 109.6° |
| C11 | C12 | H122 | 107.8° | 109.6° |
| C11 | C09 | C08 | 116.8° | 123.0° |
| C11 | C09 | O10 | 121.1° | 118.6° |
| C09 | C11 | H112 | 107.6° | 109.0° |
| C09 | C11 | H111 | 107.6° | 109.7° |
| C12 | C13 | C07 | 115.3° | 111.0° |
| C12 | C13 | O24 | 105.2° | 108.2° |
| C13 | C12 | H121 | 107.8° | 109.8° |
| C13 | C12 | H122 | 107.8° | 109.0° |
| C03 | N04 | C05 | 113.9° | 111.0° |
| N04 | C03 | H032 | 109.7° | 109.4° |
| N04 | C03 | H031 | 109.7° | 109.5° |
| N04 | C05 | C06 | 117.2° | 109.7° |
| N04 | C05 | H051 | 107.5° | 109.4° |
| N04 | C05 | H052 | 107.5° | 109.4° |
| C13 | C07 | C08 | 118.4° | 117.6° |
| C13 | C07 | C06 | 105.8° | 110.2° |
| C07 | C13 | O24 | 107.4° | 109.6° |
| C08 | C07 | C06 | 106.8° | 111.8° |
| C07 | C08 | O23 | 102.9° | 102.0° |
| C07 | C08 | C09 | 113.9° | 111.9° |
| C07 | C08 | H081 | 108.1° | 111.4° |
| C07 | C06 | C05 | 116.1° | 108.7° |
| C07 | C06 | H061 | 107.8° | 109.6° |
| C07 | C06 | H062 | 107.8° | 109.8° |
| C13 | O24 | H241 | 109.5° | 114.0° |
| O23 | C08 | C09 | 112.1° | 108.2° |
| O23 | C08 | H081 | 111.0° | 111.6° |
| C08 | C09 | O10 | 122.1° | 118.4° |
| C09 | C08 | H081 | 108.8° | 111.3° |
| C06 | C05 | H051 | 107.5° | 109.4° |
| C06 | C05 | H052 | 107.5° | 109.4° |
| C05 | C06 | H061 | 107.8° | 109.6° |
| C05 | C06 | H062 | 107.8° | 109.6° |
| H011 | C01 | H012 | 120.0° | 120.0° |
| H032 | C03 | H031 | 109.4° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.4° | 109.6° |
| H112 | C11 | H111 | 109.5° | 109.3° |
| H121 | C12 | H122 | 109.5° | 109.8° |
| H152 | C15 | H151 | 109.5° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H201 | 180.0° | 180.0° |
| C20 | C21 | C16 | H211 | 180.0° | 180.0° |
| C21 | C20 | C19 | O22 | 180.0° | 178.4° |
| C21 | C20 | C19 | C18 | 0.0° | 1.6° |
| C20 | C21 | C16 | C15 | 179.7° | 176.5° |
| C20 | C21 | C16 | C17 | 0.3° | 3.0° |
| C19 | C20 | C21 | C16 | 0.2° | 0.9° |
| C20 | C19 | O22 | C18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 1.5° |
| C20 | C19 | C18 | O23 | 179.0° | 178.3° |
| C19 | C20 | C21 | H211 | 179.8° | 179.1° |
| C20 | C19 | O22 | H221 | 180.0° | 90.0° |
| C21 | C16 | C15 | C17 | 180.0° | 179.5° |
| C21 | C16 | C15 | C14 | 174.4° | 178.8° |
| C21 | C16 | C17 | C18 | 0.2° | 6.6° |
| C21 | C16 | C17 | C07 | 179.3° | 177.7° |
| C21 | C16 | C15 | H152 | 53.9° | 57.8° |
| C21 | C16 | C15 | H151 | 65.1° | 60.1° |
| C16 | C21 | C20 | H201 | 179.8° | 179.1° |
| O22 | C19 | C18 | C17 | 179.8° | 178.4° |
| O22 | C19 | C18 | O23 | 1.0° | 1.7° |
| O22 | C19 | C20 | H201 | 0.1° | 1.6° |
| C19 | C18 | C17 | C16 | 0.0° | 6.0° |
| C19 | C18 | C17 | O23 | 179.2° | 179.9° |
| C19 | C18 | C17 | C07 | 179.6° | 177.7° |
| C19 | C18 | O23 | C08 | 156.0° | 161.2° |
| C18 | C19 | C20 | H201 | 180.0° | 178.4° |
| C18 | C19 | O22 | H221 | 0.0° | 90.0° |
| C16 | C15 | C14 | H152 | 120.5° | 121.1° |
| C16 | C15 | C14 | H151 | 120.5° | 121.0° |
| C15 | C16 | C17 | C18 | 179.8° | 172.9° |
| C15 | C16 | C17 | C07 | 0.7° | 2.8° |
| C16 | C15 | C14 | N04 | 104.4° | 91.1° |
| C16 | C15 | C14 | C13 | 18.1° | 32.2° |
| C16 | C15 | C14 | H141 | 138.2° | 151.8° |
| C16 | C15 | H152 | H151 | 118.5° | 117.9° |
| C15 | C16 | C21 | H211 | 0.3° | 3.5° |
| C17 | C16 | C15 | C14 | 5.6° | 1.7° |
| C16 | C17 | C18 | C07 | 179.6° | 176.3° |
| C16 | C17 | C18 | O23 | 179.2° | 173.9° |
| C16 | C17 | C07 | C13 | 30.5° | 32.3° |
| C16 | C17 | C07 | C08 | 159.2° | 155.4° |
| C16 | C17 | C07 | C06 | 88.1° | 86.5° |
| C17 | C16 | C15 | H152 | 126.1° | 122.8° |
| C17 | C16 | C15 | H151 | 114.9° | 119.3° |
| C17 | C16 | C21 | H211 | 179.7° | 177.0° |
| C15 | C14 | N04 | C13 | 127.5° | 126.3° |
| C15 | C14 | N04 | H141 | 114.3° | 116.8° |
| C15 | C14 | C13 | H141 | 119.9° | 119.2° |
| C15 | C14 | C13 | C12 | 83.3° | 58.2° |
| C15 | C14 | N04 | C03 | 130.9° | 171.4° |
| C15 | C14 | N04 | C05 | 94.0° | 64.0° |
| C15 | C14 | C13 | C07 | 45.8° | 63.1° |
| C15 | C14 | C13 | O24 | 162.5° | 177.6° |
| C14 | C15 | H152 | H151 | 118.4° | 118.0° |
| C18 | C17 | C07 | C13 | 149.9° | 144.0° |
| C18 | C17 | C07 | C08 | 21.2° | 20.9° |
| C18 | C17 | C07 | C06 | 91.5° | 97.2° |
| C17 | C18 | O23 | C08 | 22.9° | 18.7° |
| O23 | C18 | C17 | C07 | 1.2° | 2.5° |
| C18 | O23 | C08 | C07 | 34.6° | 31.2° |
| C18 | O23 | C08 | C09 | 88.2° | 87.0° |
| C18 | O23 | C08 | H081 | 149.9° | 150.2° |
| C17 | C07 | C13 | C14 | 51.1° | 58.4° |
| C17 | C07 | C13 | C12 | 75.5° | 62.7° |
| C17 | C07 | C13 | C08 | 119.6° | 111.7° |
| C17 | C07 | C13 | C06 | 120.6° | 118.6° |
| C17 | C07 | C08 | C06 | 114.7° | 116.7° |
| C17 | C07 | C13 | O24 | 167.6° | 177.9° |
| C17 | C07 | C08 | O23 | 35.2° | 30.2° |
| C17 | C07 | C08 | C09 | 86.4° | 85.2° |
| C17 | C07 | C06 | C05 | 92.6° | 57.5° |
| C17 | C07 | C06 | H061 | 28.4° | 177.3° |
| C17 | C07 | C06 | H062 | 146.5° | 62.3° |
| C17 | C07 | C08 | H081 | 152.6° | 149.3° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | N04 | 71.6° | 125.0° |
| C02 | C01 | H011 | H012 | 180.0° | 179.8° |
| C01 | C02 | C03 | H032 | 168.5° | 115.0° |
| C01 | C02 | C03 | H031 | 48.3° | 4.9° |
| N04 | C14 | C13 | H141 | 120.6° | 116.8° |
| C14 | N04 | C03 | C02 | 87.3° | 158.5° |
| N04 | C14 | C13 | C12 | 157.3° | 177.9° |
| C14 | N04 | C03 | C05 | 136.7° | 125.1° |
| N04 | C14 | C13 | C07 | 73.7° | 60.8° |
| N04 | C14 | C13 | O24 | 43.0° | 58.4° |
| C14 | N04 | C05 | C06 | 0.7° | 60.3° |
| C14 | N04 | C03 | H032 | 32.5° | 38.6° |
| C14 | N04 | C03 | H031 | 152.8° | 81.4° |
| C14 | N04 | C05 | H051 | 120.4° | 179.7° |
| C14 | N04 | C05 | H052 | 121.8° | 59.8° |
| N04 | C14 | C15 | H152 | 135.1° | 30.0° |
| N04 | C14 | C15 | H151 | 16.1° | 147.9° |
| C14 | C13 | C12 | C11 | 133.1° | 178.8° |
| C14 | C13 | C12 | C07 | 126.4° | 119.3° |
| C14 | C13 | C12 | O24 | 115.4° | 120.5° |
| C13 | C14 | N04 | C03 | 101.6° | 62.3° |
| C13 | C14 | N04 | C05 | 33.5° | 62.3° |
| C14 | C13 | C07 | O24 | 116.5° | 119.5° |
| C14 | C13 | C07 | C08 | 170.8° | 170.1° |
| C14 | C13 | C07 | C06 | 69.5° | 60.2° |
| C14 | C13 | C12 | H121 | 105.9° | 58.7° |
| C14 | C13 | C12 | H122 | 12.2° | 61.5° |
| C13 | C14 | C15 | H152 | 102.4° | 153.3° |
| C13 | C14 | C15 | H151 | 138.6° | 88.7° |
| C14 | C13 | O24 | H241 | 180.0° | 62.0° |
| C02 | C03 | N04 | H032 | 119.9° | 120.0° |
| C02 | C03 | N04 | H031 | 119.9° | 120.1° |
| C02 | C03 | N04 | C05 | 136.0° | 76.4° |
| C03 | C02 | C01 | H011 | 0.0° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 0.2° |
| C02 | C03 | H032 | H031 | 120.4° | 120.0° |
| C12 | C11 | C09 | H112 | 121.1° | 120.0° |
| C12 | C11 | C09 | H111 | 121.1° | 120.4° |
| C11 | C12 | C13 | H121 | 121.0° | 120.1° |
| C11 | C12 | C13 | H122 | 121.0° | 119.6° |
| C11 | C12 | C13 | C07 | 6.7° | 61.9° |
| C11 | C12 | C13 | O24 | 111.4° | 58.3° |
| C12 | C11 | C09 | C08 | 35.3° | 40.7° |
| C12 | C11 | C09 | O10 | 145.3° | 139.3° |
| C12 | C11 | H112 | H111 | 116.6° | 119.7° |
| C11 | C12 | H121 | H122 | 117.0° | 120.4° |
| C09 | C11 | C12 | C13 | 31.1° | 56.5° |
| C11 | C09 | C08 | C07 | 0.0° | 26.1° |
| C11 | C09 | C08 | O23 | 116.3° | 137.6° |
| C11 | C09 | C08 | O10 | 179.4° | 180.0° |
| C11 | C09 | C08 | H081 | 120.6° | 99.4° |
| C09 | C11 | H112 | H111 | 116.6° | 119.9° |
| C09 | C11 | C12 | H121 | 89.8° | 176.7° |
| C09 | C11 | C12 | H122 | 152.1° | 62.8° |
| C12 | C13 | C07 | O24 | 116.9° | 119.4° |
| C12 | C13 | C07 | C08 | 44.2° | 49.0° |
| C12 | C13 | C07 | C06 | 163.9° | 178.8° |
| C13 | C12 | C11 | H112 | 89.9° | 63.2° |
| C13 | C12 | C11 | H111 | 152.2° | 177.1° |
| C13 | C12 | H121 | H122 | 117.0° | 119.8° |
| C12 | C13 | C14 | H141 | 36.7° | 61.0° |
| C12 | C13 | O24 | H241 | 62.1° | 58.9° |
| C03 | N04 | C05 | C06 | 135.1° | 64.4° |
| N04 | C03 | C02 | H021 | 108.4° | 54.9° |
| N04 | C03 | H032 | H031 | 120.4° | 120.0° |
| C03 | N04 | C05 | H051 | 14.0° | 55.7° |
| C03 | N04 | C05 | H052 | 103.8° | 175.6° |
| C03 | N04 | C14 | H141 | 16.6° | 54.6° |
| N04 | C05 | C06 | C07 | 1.7° | 57.1° |
| N04 | C05 | C06 | H051 | 121.1° | 120.1° |
| N04 | C05 | C06 | H052 | 121.1° | 120.1° |
| C05 | N04 | C03 | H032 | 104.1° | 163.6° |
| C05 | N04 | C03 | H031 | 16.1° | 43.6° |
| N04 | C05 | H051 | H052 | 116.5° | 119.9° |
| N04 | C05 | C06 | H061 | 119.3° | 62.7° |
| N04 | C05 | C06 | H062 | 122.7° | 177.0° |
| C05 | N04 | C14 | H141 | 151.7° | 179.2° |
| C13 | C07 | C08 | C06 | 119.2° | 129.0° |
| C13 | C07 | C08 | O23 | 161.2° | 144.5° |
| C13 | C07 | C08 | C09 | 39.6° | 29.1° |
| C13 | C07 | C06 | C05 | 31.1° | 58.5° |
| C13 | C07 | C06 | H061 | 152.1° | 61.2° |
| C13 | C07 | C06 | H062 | 89.8° | 178.4° |
| C13 | C07 | C08 | H081 | 81.3° | 96.3° |
| C07 | C13 | C12 | H121 | 127.7° | 178.0° |
| C07 | C13 | C12 | H122 | 114.3° | 57.7° |
| C07 | C13 | C14 | H141 | 165.7° | 177.7° |
| C07 | C13 | O24 | H241 | 61.3° | 180.0° |
| C08 | C07 | C13 | O24 | 72.7° | 70.4° |
| C07 | C08 | O23 | C09 | 122.8° | 118.1° |
| C07 | C08 | O23 | H081 | 115.4° | 119.1° |
| C07 | C08 | C09 | H081 | 120.6° | 125.5° |
| C07 | C08 | C09 | O10 | 179.4° | 153.9° |
| C08 | C07 | C06 | C05 | 158.2° | 168.7° |
| C08 | C07 | C06 | H061 | 80.8° | 71.6° |
| C08 | C07 | C06 | H062 | 37.2° | 48.8° |
| C06 | C07 | C13 | O24 | 47.0° | 59.3° |
| C06 | C07 | C08 | O23 | 79.6° | 86.5° |
| C06 | C07 | C08 | C09 | 158.8° | 158.1° |
| C07 | C06 | C05 | H061 | 121.0° | 119.8° |
| C07 | C06 | C05 | H062 | 121.0° | 119.9° |
| C07 | C06 | C05 | H051 | 119.4° | 177.1° |
| C07 | C06 | C05 | H052 | 122.8° | 63.0° |
| C07 | C06 | H061 | H062 | 117.0° | 120.5° |
| C06 | C07 | C08 | H081 | 37.9° | 32.7° |
| O24 | C13 | C12 | H121 | 9.5° | 61.8° |
| O24 | C13 | C12 | H122 | 127.6° | 178.0° |
| O24 | C13 | C14 | H141 | 77.6° | 58.4° |
| O23 | C08 | C09 | H081 | 123.1° | 123.0° |
| O23 | C08 | C09 | O10 | 63.1° | 42.4° |
| C08 | C09 | C11 | H112 | 85.8° | 79.3° |
| C08 | C09 | C11 | H111 | 156.4° | 161.1° |
| O10 | C09 | C08 | H081 | 60.0° | 80.6° |
| O10 | C09 | C11 | H112 | 93.6° | 100.7° |
| O10 | C09 | C11 | H111 | 24.2° | 18.9° |
| C06 | C05 | H051 | H052 | 116.5° | 119.8° |
| C05 | C06 | H061 | H062 | 117.0° | 120.3° |
| H011 | C01 | C02 | H021 | 180.0° | 0.1° |
| H012 | C01 | C02 | H021 | 0.0° | 179.7° |
| H021 | C02 | C03 | H032 | 11.5° | 65.1° |
| H021 | C02 | C03 | H031 | 131.7° | 175.0° |
| H051 | C05 | C06 | H061 | 119.6° | 57.4° |
| H051 | C05 | C06 | H062 | 1.6° | 62.9° |
| H052 | C05 | C06 | H061 | 1.8° | 177.2° |
| H052 | C05 | C06 | H062 | 116.2° | 56.9° |
| H112 | C11 | C12 | H121 | 149.1° | 57.0° |
| H112 | C11 | C12 | H122 | 31.0° | 177.4° |
| H111 | C11 | C12 | H121 | 31.3° | 62.7° |
| H111 | C11 | C12 | H122 | 86.8° | 57.8° |
| H141 | C14 | C15 | H152 | 17.7° | 87.1° |
| H141 | C14 | C15 | H151 | 101.3° | 30.8° |
| H201 | C20 | C21 | H211 | 0.2° | 0.9° |
