A1ACD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C03 | C02 | doub | 1.35Å | 1.38Å | |
| N04 | C03 | sing | 1.37Å | 1.34Å | |
| C06 | C05 | sing | 1.54Å | 1.22Å | |
| C07 | C06 | sing | 1.55Å | 1.52Å | |
| O08 | C07 | sing | 1.43Å | 1.38Å | |
| C09 | C07 | sing | 1.54Å | 1.50Å | |
| O11 | C10 | sing | 1.43Å | 1.49Å | |
| P12 | O11 | sing | 1.61Å | 1.62Å | |
| O13 | P12 | doub | 1.48Å | 1.56Å | |
| O14 | P12 | sing | 1.61Å | 1.53Å | |
| C15 | P12 | sing | 1.82Å | 1.86Å | |
| P16 | C15 | sing | 1.82Å | 1.86Å | |
| O17 | P16 | doub | 1.48Å | 1.52Å | |
| O18 | P16 | sing | 1.61Å | 1.58Å | |
| O19 | P16 | sing | 1.61Å | 1.64Å | |
| P20 | O19 | sing | 1.61Å | 1.56Å | |
| O21 | P20 | doub | 1.48Å | 1.47Å | |
| O22 | P20 | sing | 1.61Å | 1.45Å | |
| O23 | P20 | sing | 1.61Å | 1.54Å | |
| C10 | C09 | sing | 1.53Å | 1.62Å | |
| O24 | C09 | sing | 1.44Å | 1.24Å | |
| C05 | N04 | sing | 1.47Å | 1.51Å | |
| C25 | N04 | sing | 1.35Å | 1.32Å | |
| O26 | C25 | doub | 1.22Å | 1.14Å | |
| N27 | C25 | sing | 1.35Å | 1.30Å | |
| C28 | N27 | sing | 1.35Å | 1.35Å | |
| O29 | C28 | doub | 1.22Å | 1.22Å | |
| C02 | C28 | sing | 1.42Å | 1.35Å | |
| C05 | O24 | sing | 1.44Å | 1.62Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| O18 | H2 | sing | 0.97Å | 0.95Å | |
| O22 | H3 | sing | 0.97Å | 0.95Å | |
| O23 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.3° | 120.4° |
| C01 | C02 | C28 | 121.5° | 120.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.4° |
| C02 | C03 | N04 | 119.4° | 119.7° |
| C03 | C02 | C28 | 117.2° | 119.1° |
| C02 | C03 | H031 | 120.3° | 120.1° |
| C03 | N04 | C05 | 119.3° | 119.7° |
| C03 | N04 | C25 | 120.9° | 120.6° |
| N04 | C03 | H031 | 120.3° | 120.2° |
| C05 | C06 | C07 | 103.8° | 104.1° |
| C06 | C05 | N04 | 109.1° | 110.4° |
| C06 | C05 | O24 | 106.0° | 104.8° |
| C06 | C05 | H051 | 114.5° | 110.5° |
| C05 | C06 | H062 | 110.8° | 110.5° |
| C05 | C06 | H061 | 110.9° | 110.6° |
| C06 | C07 | O08 | 113.1° | 110.5° |
| C06 | C07 | C09 | 100.0° | 104.1° |
| C07 | C06 | H062 | 110.9° | 110.5° |
| C07 | C06 | H061 | 110.9° | 110.6° |
| C06 | C07 | H071 | 109.5° | 110.5° |
| O08 | C07 | C09 | 112.3° | 110.6° |
| O08 | C07 | H071 | 111.6° | 110.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C09 | C10 | 110.1° | 110.4° |
| C07 | C09 | O24 | 102.4° | 104.8° |
| C09 | C07 | H071 | 109.8° | 110.5° |
| C07 | C09 | H091 | 110.2° | 110.4° |
| C10 | O11 | P12 | 119.7° | 123.0° |
| O11 | C10 | C09 | 104.3° | 109.5° |
| O11 | C10 | H102 | 110.8° | 109.4° |
| O11 | C10 | H101 | 110.7° | 109.5° |
| O11 | P12 | O13 | 109.4° | 109.5° |
| O11 | P12 | O14 | 105.0° | 109.5° |
| O11 | P12 | C15 | 110.8° | 109.5° |
| O13 | P12 | O14 | 110.3° | 109.5° |
| O13 | P12 | C15 | 111.5° | 109.5° |
| O14 | P12 | C15 | 109.6° | 109.4° |
| P12 | O14 | H1 | 109.5° | 114.0° |
| P12 | C15 | P16 | 117.2° | 109.4° |
| P12 | C15 | H152 | 107.5° | 109.5° |
| P12 | C15 | H151 | 107.5° | 109.5° |
| C15 | P16 | O17 | 109.7° | 109.5° |
| C15 | P16 | O18 | 110.6° | 109.4° |
| C15 | P16 | O19 | 106.4° | 109.5° |
| P16 | C15 | H152 | 107.5° | 109.4° |
| P16 | C15 | H151 | 107.5° | 109.5° |
| O17 | P16 | O18 | 109.7° | 109.5° |
| O17 | P16 | O19 | 111.8° | 109.4° |
| O18 | P16 | O19 | 108.6° | 109.5° |
| P16 | O18 | H2 | 109.5° | 114.0° |
| P16 | O19 | P20 | 121.4° | 134.0° |
| O19 | P20 | O21 | 109.5° | 109.5° |
| O19 | P20 | O22 | 110.6° | 109.5° |
| O19 | P20 | O23 | 110.3° | 109.5° |
| O21 | P20 | O22 | 108.3° | 109.5° |
| O21 | P20 | O23 | 110.4° | 109.5° |
| O22 | P20 | O23 | 107.7° | 109.5° |
| P20 | O22 | H3 | 109.5° | 114.0° |
| P20 | O23 | H4 | 109.5° | 114.0° |
| C10 | C09 | O24 | 110.7° | 110.4° |
| C10 | C09 | H091 | 108.6° | 110.4° |
| C09 | C10 | H102 | 110.7° | 109.5° |
| C09 | C10 | H101 | 110.8° | 109.5° |
| C09 | O24 | C05 | 106.2° | 105.3° |
| O24 | C09 | H091 | 114.6° | 110.4° |
| C05 | N04 | C25 | 119.8° | 119.7° |
| N04 | C05 | O24 | 109.3° | 110.4° |
| N04 | C05 | H051 | 109.6° | 110.3° |
| N04 | C25 | O26 | 121.7° | 119.6° |
| N04 | C25 | N27 | 121.2° | 120.9° |
| O26 | C25 | N27 | 117.1° | 119.5° |
| C25 | N27 | C28 | 120.0° | 120.3° |
| C25 | N27 | H271 | 120.0° | 119.9° |
| N27 | C28 | O29 | 119.2° | 120.3° |
| N27 | C28 | C02 | 121.2° | 119.4° |
| C28 | N27 | H271 | 120.0° | 119.8° |
| O29 | C28 | C02 | 119.6° | 120.3° |
| O24 | C05 | H051 | 108.2° | 110.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 110.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C28 | 180.0° | 179.7° |
| C01 | C02 | C03 | N04 | 179.6° | 180.0° |
| C01 | C02 | C28 | N27 | 179.9° | 179.9° |
| C01 | C02 | C28 | O29 | 0.7° | 0.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C01 | C02 | C03 | H031 | 0.4° | 0.0° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 179.2° | 180.0° |
| C02 | C03 | N04 | C25 | 0.8° | 0.1° |
| C03 | C02 | C28 | N27 | 0.1° | 0.2° |
| C03 | C02 | C28 | O29 | 179.3° | 179.7° |
| C03 | C02 | C01 | H011 | 180.0° | 179.7° |
| C03 | C02 | C01 | H013 | 60.0° | 59.7° |
| C03 | C02 | C01 | H012 | 60.0° | 60.3° |
| C03 | N04 | C05 | C06 | 104.9° | 118.2° |
| C03 | N04 | C05 | C25 | 180.0° | 179.9° |
| C03 | N04 | C25 | O26 | 179.8° | 180.0° |
| C03 | N04 | C25 | N27 | 0.8° | 0.2° |
| N04 | C03 | C02 | C28 | 0.4° | 0.3° |
| C03 | N04 | C05 | O24 | 10.6° | 126.5° |
| C03 | N04 | C05 | H051 | 129.1° | 4.3° |
| C05 | C06 | C07 | H062 | 119.1° | 118.6° |
| C05 | C06 | C07 | H061 | 119.1° | 118.8° |
| C05 | C06 | C07 | O08 | 162.5° | 118.7° |
| C05 | C06 | C07 | C09 | 42.8° | 0.0° |
| C06 | C05 | O24 | C09 | 3.4° | 40.6° |
| C06 | C05 | N04 | O24 | 115.5° | 115.3° |
| C06 | C05 | N04 | H051 | 126.1° | 122.4° |
| C06 | C05 | N04 | C25 | 75.1° | 61.8° |
| C06 | C05 | O24 | H051 | 123.2° | 119.0° |
| C05 | C06 | H062 | H061 | 122.6° | 122.6° |
| C05 | C06 | C07 | H071 | 72.5° | 118.7° |
| C06 | C07 | O08 | C09 | 112.3° | 114.7° |
| C06 | C07 | O08 | H071 | 124.0° | 122.6° |
| C06 | C07 | C09 | H071 | 115.1° | 118.6° |
| C06 | C07 | C09 | C10 | 162.5° | 142.9° |
| C06 | C07 | C09 | O24 | 44.6° | 24.0° |
| C07 | C06 | C05 | N04 | 92.6° | 142.8° |
| C07 | C06 | C05 | O24 | 25.0° | 24.0° |
| C07 | C06 | C05 | H051 | 144.2° | 94.9° |
| C07 | C06 | H062 | H061 | 122.7° | 122.7° |
| C06 | C07 | C09 | H091 | 77.7° | 94.9° |
| C06 | C07 | O08 | H081 | 153.3° | 61.4° |
| O08 | C07 | C09 | H071 | 124.7° | 122.6° |
| O08 | C07 | C09 | C10 | 77.3° | 98.4° |
| O08 | C07 | C09 | O24 | 164.8° | 142.7° |
| O08 | C07 | C06 | H062 | 43.4° | 0.1° |
| O08 | C07 | C06 | H061 | 78.4° | 122.5° |
| O08 | C07 | C09 | H091 | 42.4° | 23.9° |
| C07 | C09 | C10 | O11 | 62.3° | 175.0° |
| C07 | C09 | C10 | O24 | 112.6° | 115.4° |
| C07 | C09 | C10 | H091 | 120.7° | 122.3° |
| C07 | C09 | O24 | H091 | 119.3° | 118.8° |
| C07 | C09 | O24 | C05 | 30.1° | 40.5° |
| C09 | C07 | C06 | H062 | 76.2° | 118.7° |
| C09 | C07 | C06 | H061 | 161.9° | 118.7° |
| C07 | C09 | C10 | H102 | 56.9° | 55.1° |
| C07 | C09 | C10 | H101 | 178.6° | 65.0° |
| C09 | C07 | O08 | H081 | 94.4° | 176.1° |
| C10 | O11 | P12 | O13 | 43.9° | 55.0° |
| C10 | O11 | P12 | O14 | 162.3° | 65.1° |
| C10 | O11 | P12 | C15 | 79.4° | 175.0° |
| O11 | C10 | C09 | H102 | 119.2° | 119.9° |
| O11 | C10 | C09 | H101 | 119.2° | 120.0° |
| O11 | C10 | C09 | O24 | 50.3° | 69.6° |
| O11 | C10 | C09 | H091 | 177.0° | 52.7° |
| O11 | C10 | H102 | H101 | 122.4° | 119.9° |
| O11 | P12 | O13 | O14 | 115.1° | 120.0° |
| O11 | P12 | O13 | C15 | 122.8° | 120.0° |
| O11 | P12 | O14 | C15 | 119.1° | 120.0° |
| O11 | P12 | C15 | P16 | 69.6° | 180.0° |
| P12 | O11 | C10 | C09 | 154.4° | 180.0° |
| P12 | O11 | C10 | H102 | 35.3° | 60.0° |
| P12 | O11 | C10 | H101 | 86.4° | 60.0° |
| O11 | P12 | C15 | H152 | 51.5° | 60.1° |
| O11 | P12 | C15 | H151 | 169.3° | 60.0° |
| O11 | P12 | O14 | H1 | 117.8° | 60.0° |
| O13 | P12 | O14 | C15 | 123.2° | 120.0° |
| O13 | P12 | C15 | P16 | 52.4° | 60.0° |
| O13 | P12 | C15 | H152 | 173.5° | 59.9° |
| O13 | P12 | C15 | H151 | 68.7° | 180.0° |
| O13 | P12 | O14 | H1 | 0.0° | 180.0° |
| O14 | P12 | C15 | P16 | 174.9° | 60.1° |
| O14 | P12 | C15 | H152 | 64.0° | 180.0° |
| O14 | P12 | C15 | H151 | 53.8° | 60.0° |
| P12 | C15 | P16 | H152 | 121.1° | 119.9° |
| P12 | C15 | P16 | H151 | 121.1° | 120.1° |
| P12 | C15 | P16 | O17 | 101.9° | 60.0° |
| P12 | C15 | P16 | O18 | 19.3° | 60.1° |
| P12 | C15 | P16 | O19 | 137.0° | 180.0° |
| P12 | C15 | H152 | H151 | 116.5° | 120.1° |
| C15 | P12 | O14 | H1 | 123.1° | 60.0° |
| C15 | P16 | O17 | O18 | 121.7° | 120.0° |
| C15 | P16 | O17 | O19 | 117.8° | 120.0° |
| C15 | P16 | O18 | O19 | 116.4° | 120.0° |
| C15 | P16 | O19 | P20 | 61.9° | 180.0° |
| P16 | C15 | H152 | H151 | 116.5° | 120.0° |
| C15 | P16 | O18 | H2 | 121.2° | 60.0° |
| O17 | P16 | O18 | O19 | 122.4° | 120.0° |
| O17 | P16 | O19 | P20 | 178.3° | 60.0° |
| O17 | P16 | C15 | H152 | 19.3° | 60.0° |
| O17 | P16 | C15 | H151 | 137.0° | 180.0° |
| O17 | P16 | O18 | H2 | 0.0° | 180.0° |
| O18 | P16 | O19 | P20 | 57.2° | 60.0° |
| O18 | P16 | C15 | H152 | 140.4° | 180.0° |
| O18 | P16 | C15 | H151 | 101.8° | 60.0° |
| P16 | O19 | P20 | O21 | 115.1° | 40.0° |
| P16 | O19 | P20 | O22 | 4.1° | 80.0° |
| P16 | O19 | P20 | O23 | 123.2° | 160.0° |
| O19 | P16 | C15 | H152 | 101.8° | 60.0° |
| O19 | P16 | C15 | H151 | 15.9° | 60.0° |
| O19 | P16 | O18 | H2 | 122.4° | 60.0° |
| O19 | P20 | O21 | O22 | 120.7° | 120.0° |
| O19 | P20 | O21 | O23 | 121.7° | 120.0° |
| O19 | P20 | O22 | O23 | 120.6° | 120.0° |
| O19 | P20 | O22 | H3 | 120.0° | 60.0° |
| O19 | P20 | O23 | H4 | 121.2° | 180.0° |
| O21 | P20 | O22 | O23 | 119.4° | 120.0° |
| O21 | P20 | O22 | H3 | 0.0° | 180.0° |
| O21 | P20 | O23 | H4 | 0.0° | 60.0° |
| O22 | P20 | O23 | H4 | 118.0° | 60.0° |
| O23 | P20 | O22 | H3 | 119.4° | 60.0° |
| C10 | C09 | O24 | H091 | 123.3° | 122.3° |
| C10 | C09 | O24 | C05 | 147.5° | 159.4° |
| C10 | C09 | C07 | H071 | 47.4° | 24.2° |
| C09 | C10 | H102 | H101 | 122.4° | 120.1° |
| C09 | O24 | C05 | N04 | 120.9° | 159.3° |
| C09 | O24 | C05 | H051 | 119.8° | 78.4° |
| O24 | C09 | C07 | H071 | 70.4° | 94.7° |
| O24 | C09 | C10 | H102 | 169.5° | 170.5° |
| O24 | C09 | C10 | H101 | 68.8° | 50.4° |
| C05 | N04 | C25 | O26 | 0.2° | 0.1° |
| C05 | N04 | C25 | N27 | 179.2° | 179.7° |
| N04 | C05 | O24 | H051 | 119.3° | 122.2° |
| C05 | N04 | C03 | H031 | 0.8° | 0.0° |
| N04 | C05 | C06 | H062 | 148.3° | 98.6° |
| N04 | C05 | C06 | H061 | 26.5° | 24.0° |
| N04 | C25 | O26 | N27 | 179.5° | 179.8° |
| N04 | C25 | N27 | C28 | 0.3° | 0.3° |
| C25 | N04 | C05 | O24 | 169.4° | 53.6° |
| C25 | N04 | C03 | H031 | 179.2° | 179.9° |
| C25 | N04 | C05 | H051 | 50.9° | 175.8° |
| N04 | C25 | N27 | H271 | 179.7° | 179.8° |
| O26 | C25 | N27 | C28 | 179.8° | 180.0° |
| O26 | C25 | N27 | H271 | 0.2° | 0.0° |
| C25 | N27 | C28 | H271 | 180.0° | 179.9° |
| C25 | N27 | C28 | O29 | 179.3° | 180.0° |
| C25 | N27 | C28 | C02 | 0.1° | 0.0° |
| N27 | C28 | O29 | C02 | 179.4° | 179.9° |
| O29 | C28 | N27 | H271 | 0.7° | 0.1° |
| C28 | C02 | C01 | H011 | 0.0° | 0.0° |
| C28 | C02 | C01 | H013 | 120.0° | 120.0° |
| C28 | C02 | C01 | H012 | 120.0° | 120.0° |
| C28 | C02 | C03 | H031 | 179.6° | 179.7° |
| C02 | C28 | N27 | H271 | 179.9° | 180.0° |
| O24 | C05 | C06 | H062 | 94.1° | 142.6° |
| O24 | C05 | C06 | H061 | 144.1° | 94.8° |
| C05 | O24 | C09 | H091 | 89.2° | 78.3° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H051 | C05 | C06 | H062 | 25.1° | 23.7° |
| H051 | C05 | C06 | H061 | 96.7° | 146.3° |
| H062 | C06 | C07 | H071 | 168.5° | 122.7° |
| H061 | C06 | C07 | H071 | 46.6° | 0.1° |
| H071 | C07 | C09 | H091 | 167.2° | 146.5° |
| H071 | C07 | O08 | H081 | 29.4° | 61.2° |
| H091 | C09 | C10 | H102 | 63.8° | 67.2° |
| H091 | C09 | C10 | H101 | 57.9° | 172.7° |
