A1DBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P20 | O21 | doub | 1.48Å | 1.54Å | |
| P20 | O22 | sing | 1.61Å | 1.52Å | |
| P20 | O23 | sing | 1.61Å | 1.53Å | |
| O19 | P20 | sing | 1.61Å | 1.61Å | |
| C09 | O19 | sing | 1.43Å | 1.42Å | |
| C24 | O25 | doub | 1.22Å | 1.29Å | |
| C24 | O26 | sing | 1.35Å | 1.25Å | |
| C14 | C24 | sing | 1.47Å | 1.51Å | |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
| N03 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C07 | sing | 1.51Å | 1.54Å | |
| C01 | O08 | sing | 1.36Å | 1.40Å | |
| C05 | C09 | sing | 1.51Å | 1.55Å | |
| C06 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| C12 | N11 | sing | 1.38Å | 1.42Å | |
| C12 | C13 | sing | 1.46Å | 1.50Å | |
| C13 | C14 | doub | 1.35Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C12 | doub | 1.36Å | 1.50Å | |
| C16 | C17 | sing | 1.43Å | 1.52Å | |
| C17 | N18 | trip | 1.14Å | 1.13Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H2 | sing | 0.97Å | 0.95Å | |
| O23 | H3 | sing | 0.97Å | 0.95Å | |
| O26 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | P20 | O22 | 114.2° | 109.4° |
| O21 | P20 | O23 | 111.1° | 109.5° |
| O21 | P20 | O19 | 109.2° | 109.5° |
| O22 | P20 | O23 | 111.2° | 109.4° |
| O22 | P20 | O19 | 104.7° | 109.5° |
| P20 | O22 | H2 | 109.5° | 114.0° |
| O23 | P20 | O19 | 105.8° | 109.5° |
| P20 | O23 | H3 | 109.5° | 114.0° |
| P20 | O19 | C09 | 117.7° | 123.0° |
| O19 | C09 | C05 | 108.4° | 109.5° |
| O19 | C09 | H091 | 109.8° | 109.5° |
| O19 | C09 | H092 | 109.7° | 109.5° |
| O25 | C24 | O26 | 124.3° | 120.0° |
| O25 | C24 | C14 | 119.7° | 120.0° |
| O26 | C24 | C14 | 115.8° | 120.0° |
| C24 | O26 | H4 | 109.5° | 117.0° |
| C24 | C14 | C13 | 119.6° | 126.4° |
| C24 | C14 | C15 | 126.5° | 126.4° |
| C01 | C02 | N03 | 119.9° | 120.7° |
| C02 | C01 | C06 | 121.9° | 119.0° |
| C01 | C02 | C07 | 122.7° | 119.6° |
| C02 | C01 | O08 | 117.4° | 120.5° |
| C02 | N03 | C04 | 120.4° | 121.8° |
| N03 | C02 | C07 | 117.4° | 119.7° |
| N03 | C04 | C05 | 123.0° | 120.9° |
| N03 | C04 | H041 | 118.5° | 119.5° |
| C04 | C05 | C06 | 118.0° | 119.2° |
| C04 | C05 | C09 | 120.2° | 120.4° |
| C05 | C04 | H041 | 118.5° | 119.6° |
| C05 | C06 | C01 | 116.6° | 118.4° |
| C06 | C05 | C09 | 121.6° | 120.4° |
| C05 | C06 | C10 | 118.2° | 120.8° |
| C06 | C01 | O08 | 120.7° | 120.5° |
| C01 | C06 | C10 | 125.2° | 120.8° |
| C02 | C07 | H071 | 109.5° | 109.5° |
| C02 | C07 | H072 | 109.4° | 109.5° |
| C02 | C07 | H073 | 109.5° | 109.5° |
| C01 | O08 | H1 | 109.5° | 113.9° |
| C05 | C09 | H091 | 109.7° | 109.5° |
| C05 | C09 | H092 | 109.7° | 109.5° |
| C06 | C10 | N11 | 110.6° | 109.5° |
| C06 | C10 | H101 | 109.2° | 109.5° |
| C06 | C10 | H102 | 109.2° | 109.4° |
| C10 | N11 | C12 | 112.3° | 120.0° |
| N11 | C10 | H101 | 109.2° | 109.5° |
| N11 | C10 | H102 | 109.2° | 109.5° |
| C10 | N11 | H111 | 108.7° | 120.0° |
| N11 | C12 | C13 | 127.2° | 124.9° |
| N11 | C12 | C16 | 121.8° | 124.9° |
| C12 | N11 | H111 | 108.8° | 120.0° |
| C12 | C13 | C14 | 105.4° | 110.5° |
| C13 | C12 | C16 | 111.0° | 110.2° |
| C12 | C13 | H131 | 127.3° | 124.8° |
| C13 | C14 | C15 | 109.7° | 107.2° |
| C14 | C13 | H131 | 127.3° | 124.7° |
| C14 | C15 | C16 | 107.4° | 105.3° |
| C14 | C15 | H151 | 110.0° | 110.3° |
| C14 | C15 | H152 | 110.0° | 110.2° |
| C15 | C16 | C12 | 106.3° | 106.7° |
| C15 | C16 | C17 | 126.7° | 126.7° |
| C16 | C15 | H151 | 110.0° | 110.4° |
| C16 | C15 | H152 | 110.0° | 110.1° |
| C12 | C16 | C17 | 125.3° | 126.6° |
| C16 | C17 | N18 | 174.4° | 180.0° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.4° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | P20 | O22 | O23 | 126.7° | 120.0° |
| O21 | P20 | O22 | O19 | 119.4° | 120.0° |
| O21 | P20 | O23 | O19 | 118.4° | 120.1° |
| O21 | P20 | O19 | C09 | 73.3° | 55.0° |
| O21 | P20 | O22 | H2 | 0.0° | 180.0° |
| O21 | P20 | O23 | H3 | 0.0° | 59.9° |
| O22 | P20 | O23 | O19 | 113.2° | 120.0° |
| O22 | P20 | O19 | C09 | 164.0° | 65.0° |
| O22 | P20 | O23 | H3 | 128.4° | 60.1° |
| O23 | P20 | O19 | C09 | 46.4° | 175.0° |
| O23 | P20 | O22 | H2 | 126.7° | 60.0° |
| P20 | O19 | C09 | C05 | 162.1° | 180.0° |
| P20 | O19 | C09 | H091 | 42.3° | 60.0° |
| P20 | O19 | C09 | H092 | 78.1° | 60.0° |
| O19 | P20 | O22 | H2 | 119.5° | 60.0° |
| O19 | P20 | O23 | H3 | 118.4° | 179.9° |
| O19 | C09 | C05 | C04 | 111.9° | 0.1° |
| O19 | C09 | C05 | C06 | 74.4° | 180.0° |
| O19 | C09 | C05 | H091 | 119.8° | 120.0° |
| O19 | C09 | C05 | H092 | 119.8° | 120.0° |
| O19 | C09 | H091 | H092 | 120.5° | 120.0° |
| O25 | C24 | O26 | C14 | 174.6° | 179.9° |
| O25 | C24 | C14 | C13 | 8.6° | 0.0° |
| O25 | C24 | C14 | C15 | 146.1° | 180.0° |
| O25 | C24 | O26 | H4 | 0.0° | 0.1° |
| O26 | C24 | C14 | C13 | 176.5° | 180.0° |
| O26 | C24 | C14 | C15 | 28.9° | 0.0° |
| C24 | C14 | C13 | C12 | 160.9° | 180.0° |
| C24 | C14 | C13 | C15 | 158.6° | 180.0° |
| C24 | C14 | C15 | C16 | 155.9° | 179.8° |
| C24 | C14 | C13 | H131 | 19.1° | 0.1° |
| C24 | C14 | C15 | H151 | 84.4° | 61.0° |
| C24 | C14 | C15 | H152 | 36.2° | 61.1° |
| C14 | C24 | O26 | H4 | 174.6° | 180.0° |
| C01 | C02 | N03 | C07 | 178.3° | 179.9° |
| C01 | C02 | N03 | C04 | 2.6° | 0.1° |
| C02 | C01 | C06 | C05 | 1.1° | 0.0° |
| C02 | C01 | C06 | O08 | 177.3° | 179.7° |
| C02 | C01 | C06 | C10 | 179.8° | 180.0° |
| C01 | C02 | C07 | H071 | 178.2° | 90.0° |
| C01 | C02 | C07 | H072 | 58.2° | 150.0° |
| C01 | C02 | C07 | H073 | 61.8° | 30.0° |
| C02 | C01 | O08 | H1 | 180.0° | 89.9° |
| C02 | N03 | C04 | C05 | 4.5° | 0.6° |
| N03 | C02 | C01 | C06 | 0.9° | 0.2° |
| N03 | C02 | C01 | O08 | 178.4° | 179.9° |
| C02 | N03 | C04 | H041 | 175.5° | 179.8° |
| N03 | C02 | C07 | H071 | 0.0° | 89.9° |
| N03 | C02 | C07 | H072 | 120.0° | 30.1° |
| N03 | C02 | C07 | H073 | 120.0° | 150.0° |
| N03 | C04 | C05 | H041 | 180.0° | 179.2° |
| N03 | C04 | C05 | C06 | 4.5° | 0.8° |
| C04 | N03 | C02 | C07 | 179.1° | 180.0° |
| N03 | C04 | C05 | C09 | 178.5° | 179.3° |
| C04 | C05 | C06 | C09 | 173.9° | 179.9° |
| C04 | C05 | C06 | C01 | 2.7° | 0.5° |
| C04 | C05 | C06 | C10 | 178.5° | 179.5° |
| C04 | C05 | C09 | H091 | 128.3° | 120.0° |
| C04 | C05 | C09 | H092 | 8.0° | 120.0° |
| C05 | C06 | C01 | C10 | 178.7° | 180.0° |
| C05 | C06 | C01 | O08 | 178.4° | 179.7° |
| C05 | C06 | C10 | N11 | 160.4° | 90.0° |
| C06 | C05 | C04 | H041 | 175.5° | 180.0° |
| C06 | C05 | C09 | H091 | 45.4° | 60.0° |
| C06 | C05 | C09 | H092 | 165.8° | 59.9° |
| C05 | C06 | C10 | H101 | 79.4° | 150.0° |
| C05 | C06 | C10 | H102 | 40.3° | 30.0° |
| C06 | C01 | C02 | C07 | 179.1° | 179.7° |
| C01 | C06 | C05 | C09 | 176.5° | 179.6° |
| C01 | C06 | C10 | N11 | 20.9° | 90.0° |
| C01 | C06 | C10 | H101 | 99.3° | 30.0° |
| C01 | C06 | C10 | H102 | 141.1° | 150.0° |
| C06 | C01 | O08 | H1 | 2.6° | 90.4° |
| C07 | C02 | C01 | O08 | 3.5° | 0.0° |
| C02 | C07 | H071 | H072 | 120.0° | 120.0° |
| C02 | C07 | H071 | H073 | 120.0° | 120.0° |
| C02 | C07 | H072 | H073 | 120.0° | 120.0° |
| O08 | C01 | C06 | C10 | 2.9° | 0.3° |
| C09 | C05 | C06 | C10 | 4.7° | 0.4° |
| C09 | C05 | C04 | H041 | 1.5° | 0.1° |
| C05 | C09 | H091 | H092 | 120.5° | 120.0° |
| C06 | C10 | N11 | H101 | 120.2° | 120.0° |
| C06 | C10 | N11 | H102 | 120.2° | 120.0° |
| C06 | C10 | N11 | C12 | 156.5° | 180.0° |
| C06 | C10 | H101 | H102 | 119.5° | 120.0° |
| C06 | C10 | N11 | H111 | 36.1° | 0.0° |
| C10 | N11 | C12 | H111 | 120.4° | 179.9° |
| C10 | N11 | C12 | C13 | 0.1° | 0.0° |
| C10 | N11 | C12 | C16 | 177.0° | 179.7° |
| N11 | C10 | H101 | H102 | 119.4° | 120.0° |
| N11 | C12 | C13 | C16 | 177.4° | 179.7° |
| N11 | C12 | C13 | C14 | 177.9° | 180.0° |
| N11 | C12 | C16 | C15 | 177.2° | 179.8° |
| N11 | C12 | C16 | C17 | 11.4° | 0.2° |
| C12 | N11 | C10 | H101 | 83.3° | 60.0° |
| C12 | N11 | C10 | H102 | 36.4° | 60.0° |
| N11 | C12 | C13 | H131 | 2.1° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 2.3° | 0.0° |
| C13 | C12 | C16 | C15 | 5.2° | 0.4° |
| C13 | C12 | C16 | C17 | 171.0° | 179.9° |
| C13 | C12 | N11 | H111 | 120.5° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.2° |
| C14 | C13 | C12 | C16 | 4.7° | 0.3° |
| C13 | C14 | C15 | H151 | 118.9° | 119.0° |
| C13 | C14 | C15 | H152 | 120.5° | 118.9° |
| C14 | C15 | C16 | H151 | 119.6° | 119.1° |
| C14 | C15 | C16 | H152 | 119.6° | 118.8° |
| C14 | C15 | C16 | C12 | 3.6° | 0.4° |
| C14 | C15 | C16 | C17 | 169.1° | 180.0° |
| C15 | C14 | C13 | H131 | 177.7° | 179.9° |
| C14 | C15 | H151 | H152 | 120.9° | 122.0° |
| C15 | C16 | C12 | C17 | 165.8° | 179.6° |
| C15 | C16 | C17 | N18 | 142.6° | 62.4° |
| C16 | C15 | H151 | H152 | 121.0° | 121.9° |
| C12 | C16 | C17 | N18 | 54.5° | 117.1° |
| C16 | C12 | C13 | H131 | 175.3° | 179.8° |
| C12 | C16 | C15 | H151 | 116.1° | 118.7° |
| C12 | C16 | C15 | H152 | 123.2° | 119.2° |
| C16 | C12 | N11 | H111 | 56.6° | 0.2° |
| C17 | C16 | C15 | H151 | 49.5° | 60.9° |
| C17 | C16 | C15 | H152 | 71.2° | 61.1° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
| H101 | C10 | N11 | H111 | 156.3° | 120.1° |
| H102 | C10 | N11 | H111 | 84.1° | 120.0° |
