A1ACN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C01 | O21 | sing | 1.43Å | 1.42Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.46Å | |
| C03 | C14 | sing | 1.40Å | 1.47Å | Aromatic |
| C04 | N18 | doub | 1.29Å | 1.32Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | C13 | sing | 1.51Å | 1.59Å | |
| C05 | N18 | sing | 1.47Å | 1.50Å | |
| C06 | C28 | sing | 1.51Å | 1.49Å | |
| C07 | C08 | doub | 1.41Å | 1.48Å | Aromatic |
| C07 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C28 | sing | 1.46Å | 1.43Å | Aromatic |
| C08 | N27 | sing | 1.33Å | 1.35Å | Aromatic |
| C08 | N29 | sing | 1.37Å | 1.42Å | Aromatic |
| C09 | C28 | doub | 1.34Å | 1.41Å | Aromatic |
| C09 | N29 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N27 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | O22 | sing | 1.34Å | 1.24Å | |
| C13 | O23 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | O24 | sing | 1.36Å | 1.25Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C15 | N30 | sing | 1.32Å | 1.39Å | Aromatic |
| C17 | N30 | doub | 1.32Å | 1.32Å | Aromatic |
| O19 | P26 | doub | 1.48Å | 1.51Å | |
| O20 | P26 | sing | 1.61Å | 1.50Å | |
| O21 | P26 | sing | 1.61Å | 1.71Å | |
| O25 | P26 | sing | 1.61Å | 1.66Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| O20 | H4 | sing | 0.97Å | 0.95Å | |
| O22 | H5 | sing | 0.97Å | 0.95Å | |
| O24 | H6 | sing | 0.97Å | 0.95Å | |
| O25 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | O21 | 107.8° | 109.5° |
| C01 | C02 | C03 | 120.7° | 120.5° |
| C01 | C02 | C17 | 120.0° | 120.5° |
| C02 | C01 | H012 | 109.9° | 109.4° |
| C02 | C01 | H011 | 109.9° | 109.5° |
| C01 | O21 | P26 | 116.9° | 123.0° |
| O21 | C01 | H012 | 109.9° | 109.4° |
| O21 | C01 | H011 | 109.9° | 109.5° |
| C03 | C02 | C17 | 119.3° | 119.1° |
| C02 | C03 | C04 | 122.3° | 121.0° |
| C02 | C03 | C14 | 119.7° | 118.0° |
| C02 | C17 | N30 | 121.2° | 121.0° |
| C02 | C17 | H171 | 119.4° | 119.5° |
| C04 | C03 | C14 | 118.0° | 121.0° |
| C03 | C04 | N18 | 122.5° | 120.0° |
| C03 | C04 | H041 | 118.8° | 120.0° |
| C03 | C14 | C15 | 117.6° | 118.9° |
| C03 | C14 | O24 | 119.7° | 120.6° |
| C04 | N18 | C05 | 125.0° | 120.0° |
| N18 | C04 | H041 | 118.8° | 120.0° |
| C06 | C05 | C13 | 110.2° | 109.5° |
| C06 | C05 | N18 | 112.5° | 109.4° |
| C05 | C06 | C28 | 111.3° | 109.5° |
| C06 | C05 | H051 | 108.8° | 109.5° |
| C05 | C06 | H061 | 109.0° | 109.5° |
| C05 | C06 | H062 | 109.0° | 109.4° |
| C13 | C05 | N18 | 107.8° | 109.5° |
| C05 | C13 | O22 | 115.7° | 120.0° |
| C05 | C13 | O23 | 116.6° | 120.0° |
| C13 | C05 | H051 | 108.2° | 109.5° |
| N18 | C05 | H051 | 109.3° | 109.5° |
| C06 | C28 | C07 | 126.0° | 126.6° |
| C06 | C28 | C09 | 125.2° | 126.6° |
| C28 | C06 | H061 | 109.0° | 109.5° |
| C28 | C06 | H062 | 109.0° | 109.5° |
| C08 | C07 | C12 | 115.1° | 119.5° |
| C08 | C07 | C28 | 106.6° | 106.2° |
| C07 | C08 | N27 | 125.5° | 119.8° |
| C07 | C08 | N29 | 105.3° | 107.0° |
| C12 | C07 | C28 | 138.2° | 134.3° |
| C07 | C12 | C11 | 119.8° | 118.0° |
| C07 | C12 | H121 | 120.1° | 121.0° |
| C07 | C28 | C09 | 108.8° | 106.9° |
| N27 | C08 | N29 | 129.1° | 133.2° |
| C08 | N27 | C10 | 115.8° | 121.7° |
| C08 | N29 | C09 | 111.1° | 110.1° |
| C08 | N29 | H291 | 124.5° | 125.0° |
| C28 | C09 | N29 | 108.2° | 109.9° |
| C28 | C09 | H2 | 125.9° | 125.0° |
| N29 | C09 | H2 | 125.9° | 125.1° |
| C09 | N29 | H291 | 124.5° | 124.9° |
| C11 | C10 | N27 | 123.4° | 121.6° |
| C10 | C11 | C12 | 120.3° | 119.4° |
| C11 | C10 | H101 | 118.3° | 119.2° |
| C10 | C11 | H111 | 119.9° | 120.3° |
| N27 | C10 | H101 | 118.3° | 119.2° |
| C12 | C11 | H111 | 119.8° | 120.3° |
| C11 | C12 | H121 | 120.1° | 121.0° |
| O22 | C13 | O23 | 127.7° | 120.0° |
| C13 | O22 | H5 | 109.5° | 117.0° |
| C15 | C14 | O24 | 122.7° | 120.6° |
| C14 | C15 | C16 | 121.4° | 119.6° |
| C14 | C15 | N30 | 118.7° | 120.8° |
| C14 | O24 | H6 | 109.5° | 114.0° |
| C16 | C15 | N30 | 119.9° | 119.6° |
| C15 | C16 | H162 | 109.5° | 109.4° |
| C15 | C16 | H161 | 109.4° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.4° |
| C15 | N30 | C17 | 123.5° | 122.2° |
| N30 | C17 | H171 | 119.4° | 119.5° |
| O19 | P26 | O20 | 120.0° | 109.5° |
| O19 | P26 | O21 | 105.9° | 109.5° |
| O19 | P26 | O25 | 110.0° | 109.5° |
| O20 | P26 | O21 | 108.8° | 109.5° |
| O20 | P26 | O25 | 113.2° | 109.5° |
| P26 | O20 | H4 | 109.5° | 114.0° |
| O21 | P26 | O25 | 96.2° | 109.5° |
| P26 | O25 | H7 | 109.5° | 114.0° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.4° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | O21 | H012 | 119.8° | 119.9° |
| C02 | C01 | O21 | H011 | 119.8° | 120.1° |
| C01 | C02 | C03 | C17 | 178.4° | 179.9° |
| C01 | C02 | C03 | C04 | 2.0° | 0.1° |
| C01 | C02 | C03 | C14 | 179.2° | 179.9° |
| C01 | C02 | C17 | N30 | 179.1° | 179.7° |
| C02 | C01 | O21 | P26 | 151.7° | 180.0° |
| C02 | C01 | H012 | H011 | 120.8° | 120.1° |
| C01 | C02 | C17 | H171 | 0.9° | 0.1° |
| O21 | C01 | C02 | C03 | 71.2° | 180.0° |
| O21 | C01 | C02 | C17 | 107.3° | 0.2° |
| C01 | O21 | P26 | O19 | 56.0° | 55.1° |
| C01 | O21 | P26 | O20 | 74.2° | 65.0° |
| C01 | O21 | P26 | O25 | 168.8° | 175.1° |
| O21 | C01 | H012 | H011 | 120.7° | 120.0° |
| C02 | C03 | C04 | C14 | 178.8° | 179.9° |
| C02 | C03 | C04 | N18 | 166.0° | 180.0° |
| C02 | C03 | C14 | C15 | 0.3° | 0.0° |
| C02 | C03 | C14 | O24 | 179.4° | 180.0° |
| C03 | C02 | C17 | N30 | 0.6° | 0.5° |
| C03 | C02 | C01 | H012 | 169.1° | 60.1° |
| C03 | C02 | C01 | H011 | 48.6° | 59.9° |
| C02 | C03 | C04 | H041 | 14.0° | 0.1° |
| C03 | C02 | C17 | H171 | 179.4° | 179.7° |
| C17 | C02 | C03 | C04 | 179.5° | 179.7° |
| C17 | C02 | C03 | C14 | 0.8° | 0.2° |
| C02 | C17 | N30 | C15 | 0.1° | 0.5° |
| C02 | C17 | N30 | H171 | 180.0° | 179.8° |
| C17 | C02 | C01 | H012 | 12.5° | 119.8° |
| C17 | C02 | C01 | H011 | 133.0° | 120.2° |
| C03 | C04 | N18 | H041 | 180.0° | 180.0° |
| C03 | C04 | N18 | C05 | 166.9° | 180.0° |
| C04 | C03 | C14 | C15 | 179.1° | 179.9° |
| C04 | C03 | C14 | O24 | 0.6° | 0.0° |
| C14 | C03 | C04 | N18 | 12.7° | 0.0° |
| C03 | C14 | C15 | O24 | 179.6° | 180.0° |
| C03 | C14 | C15 | C16 | 179.7° | 180.0° |
| C03 | C14 | C15 | N30 | 0.4° | 0.0° |
| C14 | C03 | C04 | H041 | 167.3° | 180.0° |
| C03 | C14 | O24 | H6 | 180.0° | 90.0° |
| C04 | N18 | C05 | C06 | 52.8° | 120.0° |
| C04 | N18 | C05 | C13 | 174.5° | 120.0° |
| C04 | N18 | C05 | H051 | 68.2° | 0.0° |
| C06 | C05 | C13 | N18 | 123.2° | 119.9° |
| C06 | C05 | C13 | H051 | 118.8° | 120.1° |
| C06 | C05 | N18 | H051 | 121.0° | 120.0° |
| C05 | C06 | C28 | H061 | 120.3° | 120.0° |
| C05 | C06 | C28 | H062 | 120.2° | 119.9° |
| C05 | C06 | C28 | C07 | 79.1° | 85.1° |
| C05 | C06 | C28 | C09 | 100.1° | 95.0° |
| C06 | C05 | C13 | O22 | 61.5° | 60.1° |
| C06 | C05 | C13 | O23 | 116.9° | 120.0° |
| C05 | C06 | H061 | H062 | 119.2° | 120.0° |
| C13 | C05 | N18 | H051 | 117.3° | 120.0° |
| C13 | C05 | C06 | C28 | 61.3° | 175.0° |
| C05 | C13 | O22 | O23 | 178.2° | 180.0° |
| C13 | C05 | C06 | H061 | 58.9° | 65.0° |
| C13 | C05 | C06 | H062 | 178.4° | 55.1° |
| C05 | C13 | O22 | H5 | 178.2° | 180.0° |
| N18 | C05 | C06 | C28 | 59.0° | 65.0° |
| N18 | C05 | C13 | O22 | 175.3° | 180.0° |
| N18 | C05 | C13 | O23 | 6.2° | 0.0° |
| C05 | N18 | C04 | H041 | 13.1° | 0.0° |
| N18 | C05 | C06 | H061 | 179.3° | 55.0° |
| N18 | C05 | C06 | H062 | 61.3° | 175.0° |
| C06 | C28 | C07 | C08 | 179.3° | 180.0° |
| C06 | C28 | C07 | C12 | 1.0° | 0.2° |
| C06 | C28 | C07 | C09 | 179.3° | 180.0° |
| C06 | C28 | C09 | N29 | 179.5° | 179.8° |
| C28 | C06 | C05 | H051 | 179.7° | 55.0° |
| C28 | C06 | H061 | H062 | 119.2° | 120.0° |
| C06 | C28 | C09 | H2 | 0.5° | 0.1° |
| C08 | C07 | C12 | C28 | 179.7° | 179.7° |
| C07 | C08 | N27 | N29 | 179.7° | 180.0° |
| C08 | C07 | C28 | C09 | 0.0° | 0.0° |
| C07 | C08 | N29 | C09 | 0.4° | 0.3° |
| C07 | C08 | N27 | C10 | 0.1° | 0.1° |
| C08 | C07 | C12 | C11 | 0.5° | 0.0° |
| C08 | C07 | C12 | H121 | 179.5° | 180.0° |
| C07 | C08 | N29 | H291 | 179.7° | 179.9° |
| C12 | C07 | C08 | N27 | 0.2° | 0.0° |
| C12 | C07 | C08 | N29 | 179.5° | 180.0° |
| C12 | C07 | C28 | C09 | 179.7° | 179.7° |
| C07 | C12 | C11 | C10 | 0.7° | 0.1° |
| C07 | C12 | C11 | H121 | 180.0° | 180.0° |
| C07 | C12 | C11 | H111 | 179.3° | 180.0° |
| C28 | C07 | C08 | N27 | 180.0° | 179.8° |
| C28 | C07 | C08 | N29 | 0.2° | 0.2° |
| C07 | C28 | C09 | N29 | 0.2° | 0.2° |
| C28 | C07 | C12 | C11 | 179.8° | 179.7° |
| C07 | C28 | C06 | H061 | 41.1° | 35.0° |
| C07 | C28 | C06 | H062 | 160.6° | 155.0° |
| C07 | C28 | C09 | H2 | 179.8° | 180.0° |
| C28 | C07 | C12 | H121 | 0.2° | 0.3° |
| N27 | C08 | N29 | C09 | 179.9° | 179.7° |
| C08 | N27 | C10 | C11 | 0.2° | 0.0° |
| C08 | N27 | C10 | H101 | 179.8° | 179.9° |
| N27 | C08 | N29 | H291 | 0.1° | 0.1° |
| C08 | N29 | C09 | C28 | 0.3° | 0.3° |
| C08 | N29 | C09 | H291 | 180.0° | 179.7° |
| N29 | C08 | N27 | C10 | 179.7° | 180.0° |
| C08 | N29 | C09 | H2 | 179.6° | 179.9° |
| C28 | C09 | N29 | H2 | 180.0° | 179.8° |
| C09 | C28 | C06 | H061 | 139.7° | 145.0° |
| C09 | C28 | C06 | H062 | 20.2° | 24.9° |
| C28 | C09 | N29 | H291 | 179.7° | 179.9° |
| C11 | C10 | N27 | H101 | 180.0° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 179.4° | 180.0° |
| N27 | C10 | C11 | C12 | 0.5° | 0.1° |
| N27 | C10 | C11 | H111 | 179.5° | 180.0° |
| C12 | C11 | C10 | H101 | 179.5° | 180.0° |
| O22 | C13 | C05 | H051 | 57.2° | 60.0° |
| O23 | C13 | C05 | H051 | 124.3° | 120.0° |
| O23 | C13 | O22 | H5 | 0.0° | 0.0° |
| C14 | C15 | C16 | N30 | 179.9° | 180.0° |
| C14 | C15 | N30 | C17 | 0.6° | 0.3° |
| C14 | C15 | C16 | H162 | 179.9° | 90.0° |
| C14 | C15 | C16 | H161 | 59.9° | 150.0° |
| C14 | C15 | C16 | H163 | 60.1° | 29.9° |
| C15 | C14 | O24 | H6 | 0.4° | 89.9° |
| O24 | C14 | C15 | C16 | 0.1° | 0.0° |
| O24 | C14 | C15 | N30 | 180.0° | 180.0° |
| C16 | C15 | N30 | C17 | 179.6° | 179.7° |
| C15 | C16 | H162 | H161 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 119.9° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| N30 | C15 | C16 | H162 | 0.0° | 90.0° |
| N30 | C15 | C16 | H161 | 120.0° | 30.0° |
| N30 | C15 | C16 | H163 | 120.0° | 150.1° |
| C15 | N30 | C17 | H171 | 180.0° | 179.7° |
| O19 | P26 | O20 | O21 | 122.0° | 120.0° |
| O19 | P26 | O20 | O25 | 132.5° | 120.0° |
| O19 | P26 | O21 | O25 | 112.8° | 120.0° |
| O19 | P26 | O20 | H4 | 0.0° | 180.0° |
| O19 | P26 | O25 | H7 | 0.0° | 59.9° |
| O20 | P26 | O21 | O25 | 117.0° | 120.0° |
| O20 | P26 | O25 | H7 | 137.1° | 60.1° |
| P26 | O21 | C01 | H012 | 88.6° | 60.1° |
| P26 | O21 | C01 | H011 | 31.9° | 59.9° |
| O21 | P26 | O20 | H4 | 122.0° | 60.0° |
| O21 | P26 | O25 | H7 | 109.4° | 179.9° |
| O25 | P26 | O20 | H4 | 132.5° | 59.9° |
| H051 | C05 | C06 | H061 | 59.5° | 175.0° |
| H051 | C05 | C06 | H062 | 60.0° | 65.0° |
| H2 | C09 | N29 | H291 | 0.3° | 0.1° |
| H101 | C10 | C11 | H111 | 0.5° | 0.1° |
| H111 | C11 | C12 | H121 | 0.6° | 0.0° |
| H162 | C16 | H161 | H163 | 120.0° | 120.0° |
