A1IFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.22Å | |
| O05 | P04 | sing | 1.61Å | 1.49Å | |
| O06 | P04 | doub | 1.48Å | 1.56Å | |
| O07 | P04 | sing | 1.61Å | 1.54Å | |
| P04 | C03 | sing | 1.82Å | 1.81Å | |
| C08 | C03 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C11 | C09 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.49Å | |
| N12 | C02 | sing | 1.35Å | 1.40Å | |
| C13 | N12 | sing | 1.40Å | 1.45Å | |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N17 | doub | 1.33Å | 1.29Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.54Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C26 | C24 | sing | 1.53Å | 1.53Å | |
| O23 | C22 | sing | 1.36Å | 1.41Å | |
| C27 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C18 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | 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 | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å | |
| O07 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 126.5° | 120.0° |
| O01 | C02 | N12 | 123.9° | 120.0° |
| O05 | P04 | O06 | 110.0° | 109.5° |
| O05 | P04 | O07 | 114.6° | 109.5° |
| O05 | P04 | C03 | 106.9° | 109.5° |
| P04 | O05 | H1 | 109.5° | 114.0° |
| O06 | P04 | O07 | 111.0° | 109.5° |
| O06 | P04 | C03 | 107.9° | 109.5° |
| O07 | P04 | C03 | 106.1° | 109.5° |
| P04 | O07 | H2 | 109.5° | 114.0° |
| P04 | C03 | C08 | 114.2° | 109.4° |
| P04 | C03 | C02 | 111.2° | 109.5° |
| P04 | C03 | H031 | 106.4° | 109.5° |
| C03 | C08 | C09 | 118.9° | 109.5° |
| C08 | C03 | C02 | 105.8° | 109.5° |
| C08 | C03 | H031 | 109.3° | 109.5° |
| C03 | C08 | H082 | 107.0° | 109.5° |
| C03 | C08 | H081 | 107.1° | 109.5° |
| C08 | C09 | C10 | 108.8° | 109.5° |
| C08 | C09 | C11 | 110.4° | 109.5° |
| C09 | C08 | H082 | 107.0° | 109.4° |
| C09 | C08 | H081 | 107.0° | 109.5° |
| C08 | C09 | H091 | 107.7° | 109.4° |
| C10 | C09 | C11 | 114.3° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C10 | C09 | H091 | 107.7° | 109.5° |
| C11 | C09 | H091 | 107.8° | 109.5° |
| C09 | C11 | H111 | 109.5° | 109.5° |
| C09 | C11 | H113 | 109.5° | 109.4° |
| C09 | C11 | H112 | 109.5° | 109.5° |
| C03 | C02 | N12 | 109.5° | 120.0° |
| C02 | C03 | H031 | 110.0° | 109.5° |
| C02 | N12 | C13 | 124.1° | 120.0° |
| C02 | N12 | H121 | 117.9° | 119.9° |
| N12 | C13 | C14 | 124.2° | 120.8° |
| N12 | C13 | C16 | 116.1° | 120.8° |
| C13 | N12 | H121 | 118.0° | 120.0° |
| N15 | C14 | C13 | 117.5° | 119.1° |
| C14 | N15 | C18 | 121.2° | 120.8° |
| N15 | C14 | H141 | 121.3° | 120.4° |
| C14 | C13 | C16 | 119.6° | 118.4° |
| C13 | C14 | H141 | 121.3° | 120.5° |
| C13 | C16 | N17 | 119.2° | 119.1° |
| C13 | C16 | H161 | 120.4° | 120.4° |
| C16 | N17 | C18 | 121.2° | 120.8° |
| N17 | C16 | H161 | 120.4° | 120.5° |
| N17 | C18 | C19 | 115.3° | 119.1° |
| N17 | C18 | N15 | 121.1° | 121.8° |
| C18 | C19 | C20 | 124.1° | 120.1° |
| C19 | C18 | N15 | 123.6° | 119.1° |
| C18 | C19 | C28 | 117.4° | 120.1° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C20 | C19 | C28 | 118.2° | 119.9° |
| C19 | C20 | H201 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.8° | 120.1° |
| C21 | C20 | H201 | 119.8° | 120.1° |
| C20 | C21 | H211 | 119.6° | 120.0° |
| C21 | C22 | O23 | 120.4° | 120.0° |
| C21 | C22 | C27 | 119.0° | 120.1° |
| C22 | C21 | H211 | 119.6° | 119.9° |
| O23 | C24 | C25 | 108.5° | 109.5° |
| O23 | C24 | C26 | 109.2° | 109.5° |
| C24 | O23 | C22 | 121.2° | 117.0° |
| O23 | C24 | H241 | 109.8° | 109.5° |
| C25 | C24 | C26 | 113.1° | 109.5° |
| C25 | C24 | H241 | 108.2° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.4° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C26 | C24 | H241 | 108.1° | 109.5° |
| C24 | C26 | H263 | 109.5° | 109.4° |
| C24 | C26 | H262 | 109.5° | 109.5° |
| C24 | C26 | H261 | 109.5° | 109.5° |
| O23 | C22 | C27 | 120.5° | 119.9° |
| C22 | C27 | C28 | 120.2° | 120.1° |
| C22 | C27 | H271 | 119.9° | 119.9° |
| C27 | C28 | C19 | 121.1° | 119.9° |
| C27 | C28 | H281 | 119.5° | 120.0° |
| C28 | C27 | H271 | 119.9° | 120.0° |
| C19 | C28 | H281 | 119.4° | 120.1° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H263 | C26 | H262 | 109.5° | 109.5° |
| H263 | C26 | H261 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.6° |
| H113 | C11 | H112 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.4° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | P04 | 82.3° | 30.0° |
| O01 | C02 | C03 | C08 | 42.2° | 90.0° |
| O01 | C02 | C03 | N12 | 177.3° | 180.0° |
| O01 | C02 | N12 | C13 | 2.7° | 5.0° |
| O01 | C02 | N12 | H121 | 177.3° | 175.0° |
| O01 | C02 | C03 | H031 | 160.1° | 150.0° |
| O05 | P04 | O06 | O07 | 128.0° | 120.0° |
| O05 | P04 | O06 | C03 | 116.2° | 120.0° |
| O05 | P04 | O07 | C03 | 117.6° | 120.0° |
| O05 | P04 | C03 | C08 | 60.9° | 56.7° |
| O05 | P04 | C03 | C02 | 179.5° | 176.7° |
| O05 | P04 | C03 | H031 | 59.7° | 63.2° |
| O05 | P04 | O07 | H2 | 125.5° | 180.0° |
| O06 | P04 | O07 | C03 | 116.9° | 120.0° |
| O06 | P04 | C03 | C08 | 57.4° | 63.3° |
| O06 | P04 | C03 | C02 | 62.3° | 56.7° |
| O06 | P04 | C03 | H031 | 178.0° | 176.8° |
| O06 | P04 | O05 | H1 | 0.0° | 40.1° |
| O06 | P04 | O07 | H2 | 0.0° | 60.0° |
| O07 | P04 | C03 | C08 | 176.4° | 176.7° |
| O07 | P04 | C03 | C02 | 56.8° | 63.3° |
| O07 | P04 | C03 | H031 | 63.0° | 56.8° |
| O07 | P04 | O05 | H1 | 126.0° | 160.1° |
| P04 | C03 | C08 | C02 | 122.6° | 120.0° |
| P04 | C03 | C08 | H031 | 119.0° | 120.0° |
| P04 | C03 | C08 | C09 | 178.8° | 69.0° |
| P04 | C03 | C02 | H031 | 117.6° | 120.0° |
| P04 | C03 | C02 | N12 | 100.4° | 150.0° |
| P04 | C03 | C08 | H082 | 57.4° | 171.1° |
| P04 | C03 | C08 | H081 | 59.9° | 51.1° |
| C03 | P04 | O05 | H1 | 116.8° | 79.9° |
| C03 | P04 | O07 | H2 | 116.9° | 60.0° |
| C03 | C08 | C09 | H082 | 121.3° | 119.9° |
| C03 | C08 | C09 | H081 | 121.4° | 120.1° |
| C03 | C08 | C09 | C10 | 178.5° | 175.5° |
| C03 | C08 | C09 | C11 | 55.3° | 64.5° |
| C08 | C03 | C02 | H031 | 117.9° | 120.0° |
| C08 | C03 | C02 | N12 | 135.1° | 90.1° |
| C03 | C08 | H082 | H081 | 115.7° | 120.1° |
| C03 | C08 | C09 | H091 | 62.1° | 55.5° |
| C08 | C09 | C10 | C11 | 123.9° | 120.0° |
| C08 | C09 | C10 | H091 | 116.4° | 119.9° |
| C08 | C09 | C11 | H091 | 117.4° | 119.9° |
| C09 | C08 | C03 | C02 | 56.2° | 171.1° |
| C08 | C09 | C10 | H101 | 180.0° | 59.9° |
| C08 | C09 | C10 | H102 | 60.0° | 180.0° |
| C08 | C09 | C10 | H103 | 60.0° | 60.0° |
| C09 | C08 | C03 | H031 | 62.2° | 51.0° |
| C09 | C08 | H082 | H081 | 115.7° | 120.0° |
| C08 | C09 | C11 | H111 | 180.0° | 60.1° |
| C08 | C09 | C11 | H113 | 60.0° | 180.0° |
| C08 | C09 | C11 | H112 | 60.0° | 60.0° |
| C10 | C09 | C11 | H091 | 119.6° | 120.1° |
| C09 | C10 | H101 | H102 | 120.0° | 120.1° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C09 | C08 | H082 | 57.2° | 64.6° |
| C10 | C09 | C08 | H081 | 60.1° | 55.4° |
| C10 | C09 | C11 | H111 | 57.0° | 59.9° |
| C10 | C09 | C11 | H113 | 63.0° | 60.0° |
| C10 | C09 | C11 | H112 | 177.0° | 179.9° |
| C11 | C09 | C10 | H101 | 56.2° | 179.9° |
| C11 | C09 | C10 | H102 | 176.1° | 60.0° |
| C11 | C09 | C10 | H103 | 63.9° | 60.0° |
| C11 | C09 | C08 | H082 | 176.7° | 55.4° |
| C11 | C09 | C08 | H081 | 66.0° | 175.4° |
| C09 | C11 | H111 | H113 | 120.0° | 119.9° |
| C09 | C11 | H111 | H112 | 120.0° | 120.1° |
| C09 | C11 | H113 | H112 | 120.0° | 119.9° |
| C03 | C02 | N12 | C13 | 174.6° | 175.0° |
| C03 | C02 | N12 | H121 | 5.4° | 5.1° |
| C02 | C03 | C08 | H082 | 65.2° | 51.1° |
| C02 | C03 | C08 | H081 | 177.5° | 68.9° |
| C02 | N12 | C13 | H121 | 180.0° | 180.0° |
| C02 | N12 | C13 | C14 | 28.1° | 34.1° |
| C02 | N12 | C13 | C16 | 147.7° | 146.2° |
| N12 | C02 | C03 | H031 | 17.1° | 30.0° |
| N12 | C13 | C14 | N15 | 178.2° | 180.0° |
| N12 | C13 | C14 | C16 | 175.6° | 179.7° |
| N12 | C13 | C16 | N17 | 179.9° | 180.0° |
| N12 | C13 | C14 | H141 | 1.8° | 0.1° |
| N12 | C13 | C16 | H161 | 0.1° | 0.1° |
| N15 | C14 | C13 | H141 | 180.0° | 179.9° |
| N15 | C14 | C13 | C16 | 2.5° | 0.2° |
| C14 | N15 | C18 | N17 | 2.3° | 0.3° |
| C14 | N15 | C18 | C19 | 177.2° | 180.0° |
| C14 | C13 | C16 | N17 | 4.1° | 0.3° |
| C13 | C14 | N15 | C18 | 1.6° | 0.0° |
| C14 | C13 | N12 | H121 | 151.9° | 145.9° |
| C14 | C13 | C16 | H161 | 175.9° | 179.8° |
| C13 | C16 | N17 | H161 | 180.0° | 179.9° |
| C13 | C16 | N17 | C18 | 4.9° | 0.0° |
| C16 | C13 | N12 | H121 | 32.3° | 33.8° |
| C16 | C13 | C14 | H141 | 177.4° | 179.7° |
| C16 | N17 | C18 | C19 | 175.6° | 180.0° |
| C16 | N17 | C18 | N15 | 4.0° | 0.2° |
| N17 | C18 | C19 | N15 | 179.5° | 179.7° |
| N17 | C18 | C19 | C20 | 32.9° | 180.0° |
| N17 | C18 | C19 | C28 | 141.1° | 0.0° |
| C18 | N17 | C16 | H161 | 175.1° | 179.9° |
| C18 | C19 | C20 | C28 | 174.0° | 180.0° |
| C18 | C19 | C20 | C21 | 179.1° | 179.7° |
| C18 | C19 | C28 | C27 | 178.4° | 179.5° |
| C18 | C19 | C20 | H201 | 1.0° | 0.0° |
| C18 | C19 | C28 | H281 | 1.7° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 2.9° | 0.0° |
| C20 | C19 | C28 | C27 | 4.0° | 0.5° |
| C20 | C19 | C18 | N15 | 147.6° | 0.2° |
| C19 | C20 | C21 | H211 | 177.1° | 180.0° |
| C20 | C19 | C28 | H281 | 176.1° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | O23 | 178.0° | 180.0° |
| C20 | C21 | C22 | C27 | 0.5° | 0.0° |
| C21 | C20 | C19 | C28 | 5.0° | 0.3° |
| C21 | C22 | O23 | C24 | 80.3° | 179.3° |
| C21 | C22 | O23 | C27 | 177.5° | 180.0° |
| C21 | C22 | C27 | C28 | 1.6° | 0.3° |
| C22 | C21 | C20 | H201 | 177.1° | 179.7° |
| C21 | C22 | C27 | H271 | 178.4° | 179.7° |
| O23 | C24 | C25 | C26 | 121.3° | 120.0° |
| O23 | C24 | C25 | H241 | 119.0° | 120.0° |
| O23 | C24 | C26 | H241 | 119.4° | 120.0° |
| C24 | O23 | C22 | C27 | 102.2° | 0.7° |
| O23 | C24 | C26 | H263 | 180.0° | 60.0° |
| O23 | C24 | C26 | H262 | 60.0° | 180.0° |
| O23 | C24 | C26 | H261 | 60.0° | 60.0° |
| O23 | C24 | C25 | H252 | 180.0° | 60.0° |
| O23 | C24 | C25 | H253 | 60.0° | 180.0° |
| O23 | C24 | C25 | H251 | 60.0° | 60.0° |
| C25 | C24 | C26 | H241 | 119.7° | 120.0° |
| C25 | C24 | O23 | C22 | 40.5° | 83.2° |
| C25 | C24 | C26 | H263 | 59.1° | 60.1° |
| C25 | C24 | C26 | H262 | 179.1° | 60.0° |
| C25 | C24 | C26 | H261 | 61.0° | 180.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H251 | 120.0° | 120.0° |
| C24 | C25 | H253 | H251 | 120.0° | 120.0° |
| C26 | C24 | O23 | C22 | 83.2° | 156.8° |
| C24 | C26 | H263 | H262 | 120.0° | 120.0° |
| C24 | C26 | H263 | H261 | 120.0° | 119.9° |
| C24 | C26 | H262 | H261 | 120.0° | 120.0° |
| C26 | C24 | C25 | H252 | 58.7° | 180.0° |
| C26 | C24 | C25 | H253 | 61.3° | 60.0° |
| C26 | C24 | C25 | H251 | 178.7° | 60.0° |
| O23 | C22 | C27 | C28 | 179.1° | 179.7° |
| O23 | C22 | C21 | H211 | 1.9° | 0.0° |
| C22 | O23 | C24 | H241 | 158.6° | 36.8° |
| O23 | C22 | C27 | H271 | 0.9° | 0.3° |
| C22 | C27 | C28 | H271 | 180.0° | 179.4° |
| C22 | C27 | C28 | C19 | 0.6° | 0.5° |
| C27 | C22 | C21 | H211 | 179.5° | 180.0° |
| C22 | C27 | C28 | H281 | 179.4° | 180.0° |
| C27 | C28 | C19 | H281 | 180.0° | 179.5° |
| N15 | C18 | C19 | C28 | 38.4° | 179.7° |
| C18 | N15 | C14 | H141 | 178.4° | 179.9° |
| C28 | C19 | C20 | H201 | 175.0° | 180.0° |
| C19 | C28 | C27 | H271 | 179.4° | 180.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 63.6° | 60.0° |
| H102 | C10 | C09 | H091 | 56.4° | 60.0° |
| H103 | C10 | C09 | H091 | 176.4° | 180.0° |
| H201 | C20 | C21 | H211 | 2.9° | 0.3° |
| H241 | C24 | C26 | H263 | 60.6° | 180.0° |
| H241 | C24 | C26 | H262 | 59.4° | 60.0° |
| H241 | C24 | C26 | H261 | 179.3° | 60.0° |
| H241 | C24 | C25 | H252 | 60.9° | 60.0° |
| H241 | C24 | C25 | H253 | 179.0° | 60.0° |
| H241 | C24 | C25 | H251 | 59.0° | 180.0° |
| H263 | C26 | H262 | H261 | 120.0° | 120.0° |
| H281 | C28 | C27 | H271 | 0.6° | 0.6° |
| H031 | C03 | C08 | H082 | 176.5° | 68.9° |
| H031 | C03 | C08 | H081 | 59.1° | 171.0° |
| H082 | C08 | C09 | H091 | 59.2° | 175.4° |
| H081 | C08 | C09 | H091 | 176.5° | 64.6° |
| H091 | C09 | C11 | H111 | 62.7° | NaN° |
| H091 | C09 | C11 | H113 | 177.3° | 60.0° |
| H091 | C09 | C11 | H112 | 57.4° | 59.9° |
| H111 | C11 | H113 | H112 | 120.0° | 120.1° |
| H252 | C25 | H253 | H251 | 120.0° | 120.0° |
