A1IDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | N6 | sing | 1.34Å | 1.38Å | |
| N6 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | C11 | sing | 1.55Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O13 | sing | 1.43Å | 1.45Å | |
| O13 | P14 | sing | 1.61Å | 1.60Å | |
| P14 | O15 | doub | 1.48Å | 1.48Å | |
| P14 | O16 | sing | 1.61Å | 1.49Å | |
| P14 | O17 | sing | 1.61Å | 1.60Å | |
| O17 | P18 | sing | 1.61Å | 1.60Å | |
| P18 | O19 | doub | 1.48Å | 1.48Å | |
| P18 | O20 | sing | 1.61Å | 1.48Å | |
| P18 | O21 | sing | 1.61Å | 1.60Å | |
| O21 | P22 | sing | 1.61Å | 1.64Å | |
| P22 | O23 | doub | 1.48Å | 1.51Å | |
| P22 | O24 | sing | 1.61Å | 1.52Å | |
| P22 | O25 | sing | 1.61Å | 1.52Å | |
| C11 | O26 | sing | 1.44Å | 1.44Å | |
| N6 | C27 | sing | 1.37Å | 1.38Å | |
| C27 | C28 | doub | 1.37Å | 1.37Å | |
| C28 | C29 | sing | 1.48Å | 1.45Å | |
| C29 | C30 | doub | 1.35Å | 1.35Å | Aromatic |
| C30 | C31 | sing | 1.46Å | 1.44Å | Aromatic |
| C31 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | F34 | sing | 1.35Å | 1.36Å | |
| C33 | C35 | doub | 1.39Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.39Å | 1.38Å | Aromatic |
| C37 | O38 | sing | 1.35Å | 1.38Å | Aromatic |
| O26 | C7 | sing | 1.44Å | 1.43Å | |
| C28 | C2 | sing | 1.47Å | 1.44Å | |
| C37 | C31 | sing | 1.41Å | 1.39Å | Aromatic |
| O38 | C29 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| O20 | H2 | sing | 0.97Å | 0.95Å | |
| O24 | H4 | sing | 0.97Å | 0.95Å | |
| O25 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 120.8° | 120.7° |
| O1 | C2 | C28 | 124.1° | 120.6° |
| C2 | N3 | C4 | 127.4° | 120.3° |
| N3 | C2 | C28 | 115.1° | 118.6° |
| C2 | N3 | H3 | 116.3° | 119.9° |
| N3 | C4 | O5 | 122.3° | 119.0° |
| N3 | C4 | N6 | 115.0° | 121.9° |
| C4 | N3 | H3 | 116.3° | 119.8° |
| O5 | C4 | N6 | 122.7° | 119.1° |
| C4 | N6 | C7 | 117.6° | 119.3° |
| C4 | N6 | C27 | 121.1° | 121.4° |
| N6 | C7 | C8 | 114.0° | 109.9° |
| C7 | N6 | C27 | 121.3° | 119.3° |
| N6 | C7 | O26 | 108.6° | 110.0° |
| N6 | C7 | H7 | 109.0° | 109.8° |
| C7 | C8 | C9 | 103.3° | 104.2° |
| C8 | C7 | O26 | 106.8° | 107.3° |
| C8 | C7 | H7 | 108.6° | 109.9° |
| C7 | C8 | H8A | 111.0° | 110.5° |
| C7 | C8 | H8B | 111.0° | 110.5° |
| C8 | C9 | O10 | 112.0° | 110.9° |
| C8 | C9 | C11 | 101.5° | 102.1° |
| C9 | C8 | H8A | 111.0° | 110.5° |
| C9 | C8 | H8B | 111.0° | 110.5° |
| C8 | C9 | H9 | 109.8° | 110.9° |
| O10 | C9 | C11 | 112.3° | 111.0° |
| O10 | C9 | H9 | 111.1° | 110.8° |
| C9 | O10 | H10 | 109.5° | 114.0° |
| C9 | C11 | C12 | 116.8° | 110.6° |
| C9 | C11 | O26 | 104.2° | 103.5° |
| C9 | C11 | H11 | 107.6° | 110.7° |
| C11 | C9 | H9 | 109.8° | 110.9° |
| C11 | C12 | O13 | 115.5° | 109.5° |
| C12 | C11 | O26 | 111.6° | 110.7° |
| C12 | C11 | H11 | 107.7° | 110.5° |
| C11 | C12 | H12A | 107.9° | 109.5° |
| C11 | C12 | H12B | 107.9° | 109.5° |
| C12 | O13 | P14 | 121.6° | 123.0° |
| O13 | C12 | H12A | 108.0° | 109.5° |
| O13 | C12 | H12B | 107.9° | 109.4° |
| O13 | P14 | O15 | 109.6° | 109.5° |
| O13 | P14 | O16 | 108.8° | 109.5° |
| O13 | P14 | O17 | 100.9° | 109.5° |
| O15 | P14 | O16 | 118.1° | 109.5° |
| O15 | P14 | O17 | 108.0° | 109.4° |
| O16 | P14 | O17 | 110.1° | 109.5° |
| P14 | O16 | H1 | 109.5° | 114.0° |
| P14 | O17 | P18 | 136.0° | 134.0° |
| O17 | P18 | O19 | 111.5° | 109.4° |
| O17 | P18 | O20 | 109.1° | 109.5° |
| O17 | P18 | O21 | 98.4° | 109.5° |
| O19 | P18 | O20 | 118.1° | 109.5° |
| O19 | P18 | O21 | 108.2° | 109.5° |
| O20 | P18 | O21 | 109.8° | 109.5° |
| P18 | O20 | H2 | 109.5° | 114.0° |
| P18 | O21 | P22 | 139.2° | 134.0° |
| O21 | P22 | O23 | 102.0° | 109.5° |
| O21 | P22 | O24 | 107.6° | 109.5° |
| O21 | P22 | O25 | 106.6° | 109.5° |
| O23 | P22 | O24 | 113.2° | 109.5° |
| O23 | P22 | O25 | 113.5° | 109.5° |
| O24 | P22 | O25 | 113.0° | 109.5° |
| P22 | O24 | H4 | 109.5° | 114.0° |
| P22 | O25 | H5 | 109.5° | 114.0° |
| C11 | O26 | C7 | 109.7° | 107.0° |
| O26 | C11 | H11 | 108.6° | 110.6° |
| N6 | C27 | C28 | 123.0° | 119.4° |
| N6 | C27 | H27 | 118.5° | 120.3° |
| C27 | C28 | C29 | 120.2° | 120.9° |
| C27 | C28 | C2 | 118.5° | 118.3° |
| C28 | C27 | H27 | 118.5° | 120.3° |
| C28 | C29 | C30 | 133.8° | 125.1° |
| C29 | C28 | C2 | 121.3° | 120.8° |
| C28 | C29 | O38 | 114.9° | 125.0° |
| C29 | C30 | C31 | 106.9° | 106.1° |
| C30 | C29 | O38 | 111.3° | 109.8° |
| C29 | C30 | H30 | 126.6° | 126.9° |
| C30 | C31 | C32 | 136.8° | 134.2° |
| C30 | C31 | C37 | 105.4° | 105.7° |
| C31 | C30 | H30 | 126.6° | 126.9° |
| C31 | C32 | C33 | 118.2° | 119.6° |
| C32 | C31 | C37 | 117.8° | 120.1° |
| C31 | C32 | H32 | 120.9° | 120.2° |
| C32 | C33 | F34 | 118.1° | 119.9° |
| C32 | C33 | C35 | 123.7° | 120.2° |
| C33 | C32 | H32 | 120.9° | 120.2° |
| F34 | C33 | C35 | 118.2° | 119.9° |
| C33 | C35 | C36 | 118.5° | 120.7° |
| C33 | C35 | H35 | 120.7° | 119.7° |
| C35 | C36 | C37 | 118.2° | 120.0° |
| C36 | C35 | H35 | 120.7° | 119.6° |
| C35 | C36 | H36 | 120.9° | 120.0° |
| C36 | C37 | O38 | 125.9° | 133.2° |
| C36 | C37 | C31 | 123.6° | 119.4° |
| C37 | C36 | H36 | 120.9° | 120.0° |
| O38 | C37 | C31 | 110.5° | 107.4° |
| C37 | O38 | C29 | 105.9° | 110.9° |
| O26 | C7 | H7 | 109.8° | 109.9° |
| H12A | C12 | H12B | 109.4° | 109.4° |
| H8A | C8 | H8B | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C28 | 179.5° | 179.7° |
| O1 | C2 | N3 | C4 | 178.6° | 179.7° |
| O1 | C2 | C28 | C27 | 179.8° | 179.7° |
| O1 | C2 | C28 | C29 | 0.7° | 0.3° |
| O1 | C2 | N3 | H3 | 1.4° | 0.3° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O5 | 174.9° | 179.9° |
| C2 | N3 | C4 | N6 | 1.3° | 0.0° |
| N3 | C2 | C28 | C27 | 0.3° | 0.0° |
| N3 | C2 | C28 | C29 | 178.7° | 179.9° |
| N3 | C4 | O5 | N6 | 176.0° | 179.9° |
| N3 | C4 | N6 | C7 | 178.0° | 180.0° |
| N3 | C4 | N6 | C27 | 0.6° | 0.0° |
| C4 | N3 | C2 | C28 | 0.9° | 0.0° |
| O5 | C4 | N6 | C7 | 1.8° | 0.1° |
| O5 | C4 | N6 | C27 | 175.6° | 180.0° |
| O5 | C4 | N3 | H3 | 5.1° | 0.0° |
| C4 | N6 | C7 | C27 | 177.4° | 180.0° |
| C4 | N6 | C7 | C8 | 85.9° | 65.0° |
| C4 | N6 | C27 | C28 | 0.5° | 0.0° |
| C4 | N6 | C7 | O26 | 155.2° | 52.9° |
| C4 | N6 | C27 | H27 | 179.5° | 180.0° |
| C4 | N6 | C7 | H7 | 35.6° | 174.0° |
| N6 | C4 | N3 | H3 | 178.7° | 180.0° |
| N6 | C7 | C8 | O26 | 120.0° | 119.6° |
| N6 | C7 | C8 | H7 | 121.7° | 121.0° |
| N6 | C7 | C8 | C9 | 100.5° | 121.7° |
| N6 | C7 | O26 | C11 | 127.7° | 146.0° |
| C7 | N6 | C27 | C28 | 176.8° | 180.0° |
| N6 | C7 | O26 | H7 | 119.1° | 121.0° |
| C7 | N6 | C27 | H27 | 3.2° | 0.0° |
| N6 | C7 | C8 | H8A | 140.5° | 119.7° |
| N6 | C7 | C8 | H8B | 18.5° | 2.9° |
| C7 | C8 | C9 | H8A | 119.0° | 118.6° |
| C7 | C8 | C9 | H8B | 119.0° | 118.7° |
| C7 | C8 | C9 | O10 | 154.2° | 139.1° |
| C7 | C8 | C9 | C11 | 34.2° | 20.8° |
| C8 | C7 | O26 | C11 | 4.3° | 26.5° |
| C8 | C7 | N6 | C27 | 91.5° | 115.0° |
| C8 | C7 | O26 | H7 | 117.5° | 119.5° |
| C7 | C8 | H8A | H8B | 122.9° | 122.6° |
| C7 | C8 | C9 | H9 | 82.0° | 97.4° |
| C8 | C9 | O10 | C11 | 113.5° | 112.8° |
| C8 | C9 | O10 | H9 | 123.1° | 123.6° |
| C8 | C9 | C11 | H9 | 116.1° | 118.2° |
| C8 | C9 | C11 | C12 | 161.0° | 155.5° |
| C8 | C9 | C11 | O26 | 37.3° | 37.0° |
| C9 | C8 | C7 | O26 | 19.5° | 2.0° |
| C8 | C9 | C11 | H11 | 77.9° | 81.6° |
| C9 | C8 | C7 | H7 | 137.8° | 117.4° |
| C9 | C8 | H8A | H8B | 122.8° | 122.6° |
| C8 | C9 | O10 | H10 | 180.0° | 61.4° |
| O10 | C9 | C11 | H9 | 124.2° | 123.6° |
| O10 | C9 | C11 | C12 | 79.3° | 86.2° |
| O10 | C9 | C11 | O26 | 157.1° | 155.2° |
| O10 | C9 | C11 | H11 | 41.9° | 36.7° |
| O10 | C9 | C8 | H8A | 35.2° | 20.5° |
| O10 | C9 | C8 | H8B | 86.8° | 102.2° |
| C9 | C11 | C12 | O26 | 119.8° | 114.2° |
| C9 | C11 | C12 | H11 | 121.1° | 123.0° |
| C9 | C11 | C12 | O13 | 67.1° | 179.5° |
| C9 | C11 | O26 | H11 | 114.5° | 118.6° |
| C9 | C11 | O26 | C7 | 26.5° | 40.0° |
| C9 | C11 | C12 | H12A | 172.0° | 59.4° |
| C9 | C11 | C12 | H12B | 53.8° | 60.6° |
| C11 | C9 | C8 | H8A | 84.8° | 97.8° |
| C11 | C9 | C8 | H8B | 153.2° | 139.5° |
| C11 | C9 | O10 | H10 | 66.5° | 174.2° |
| C11 | C12 | O13 | H12A | 120.9° | 120.1° |
| C11 | C12 | O13 | H12B | 120.9° | 120.0° |
| C11 | C12 | O13 | P14 | 128.3° | 180.0° |
| C12 | C11 | O26 | H11 | 118.6° | 122.9° |
| C12 | C11 | O26 | C7 | 153.4° | 158.5° |
| C11 | C12 | H12A | H12B | 117.2° | 120.0° |
| C12 | C11 | C9 | H9 | 44.9° | 37.4° |
| C12 | O13 | P14 | O15 | 46.6° | 55.1° |
| C12 | O13 | P14 | O16 | 177.1° | 65.0° |
| C12 | O13 | P14 | O17 | 67.1° | 175.0° |
| O13 | C12 | C11 | O26 | 52.7° | 66.4° |
| O13 | C12 | C11 | H11 | 171.8° | 56.5° |
| O13 | C12 | H12A | H12B | 117.2° | 120.0° |
| O13 | P14 | O15 | O16 | 125.3° | 120.1° |
| O13 | P14 | O15 | O17 | 109.0° | 120.0° |
| O13 | P14 | O16 | O17 | 109.7° | 120.0° |
| O13 | P14 | O17 | P18 | 107.0° | 160.0° |
| P14 | O13 | C12 | H12A | 110.7° | 59.9° |
| P14 | O13 | C12 | H12B | 7.5° | 60.0° |
| O13 | P14 | O16 | H1 | 125.7° | 60.0° |
| O15 | P14 | O16 | O17 | 124.6° | 119.9° |
| O15 | P14 | O17 | P18 | 7.9° | 40.0° |
| O15 | P14 | O16 | H1 | 0.0° | 180.0° |
| O16 | P14 | O17 | P18 | 138.1° | 80.0° |
| P14 | O17 | P18 | O19 | 22.2° | 40.0° |
| P14 | O17 | P18 | O20 | 154.4° | 80.0° |
| P14 | O17 | P18 | O21 | 91.2° | 160.0° |
| O17 | P14 | O16 | H1 | 124.6° | 60.1° |
| O17 | P18 | O19 | O20 | 127.5° | 120.0° |
| O17 | P18 | O19 | O21 | 107.1° | 120.0° |
| O17 | P18 | O20 | O21 | 106.8° | 120.0° |
| O17 | P18 | O21 | P22 | 94.6° | 165.0° |
| O17 | P18 | O20 | H2 | 128.6° | 60.0° |
| O19 | P18 | O20 | O21 | 124.6° | 120.0° |
| O19 | P18 | O21 | P22 | 21.4° | 45.0° |
| O19 | P18 | O20 | H2 | 0.0° | 180.0° |
| O20 | P18 | O21 | P22 | 151.5° | 75.0° |
| P18 | O21 | P22 | O23 | 117.4° | 40.0° |
| P18 | O21 | P22 | O24 | 123.2° | 80.0° |
| P18 | O21 | P22 | O25 | 1.8° | 160.0° |
| O21 | P18 | O20 | H2 | 124.6° | 60.0° |
| O21 | P22 | O23 | O24 | 115.3° | 120.0° |
| O21 | P22 | O23 | O25 | 114.2° | 120.0° |
| O21 | P22 | O24 | O25 | 117.3° | 120.0° |
| O21 | P22 | O24 | H4 | 112.0° | 60.0° |
| O21 | P22 | O25 | H5 | 111.5° | 180.0° |
| O23 | P22 | O24 | O25 | 130.7° | 120.0° |
| O23 | P22 | O24 | H4 | 0.0° | 180.0° |
| O23 | P22 | O25 | H5 | 0.0° | 60.0° |
| O24 | P22 | O25 | H5 | 130.6° | 60.0° |
| O25 | P22 | O24 | H4 | 130.7° | 60.0° |
| O26 | C11 | C12 | H12A | 68.2° | 173.5° |
| O26 | C11 | C12 | H12B | 173.6° | 53.6° |
| C11 | O26 | C7 | H7 | 113.2° | 93.0° |
| O26 | C11 | C9 | H9 | 78.8° | 81.2° |
| N6 | C27 | C28 | H27 | 180.0° | 180.0° |
| N6 | C27 | C28 | C29 | 178.1° | 180.0° |
| C27 | N6 | C7 | O26 | 27.4° | 127.0° |
| N6 | C27 | C28 | C2 | 1.0° | 0.0° |
| C27 | N6 | C7 | H7 | 147.1° | 6.0° |
| C27 | C28 | C29 | C2 | 179.1° | 179.9° |
| C27 | C28 | C29 | C30 | 152.0° | 115.0° |
| C27 | C28 | C29 | O38 | 25.9° | 65.4° |
| C28 | C29 | C30 | O38 | 177.9° | 179.7° |
| C28 | C29 | C30 | C31 | 177.7° | 180.0° |
| C28 | C29 | O38 | C37 | 178.5° | 179.8° |
| C29 | C28 | C27 | H27 | 1.9° | 0.1° |
| C28 | C29 | C30 | H30 | 2.3° | 0.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 178.7° | 180.0° |
| C30 | C29 | O38 | C37 | 0.1° | 0.5° |
| C30 | C29 | C28 | C2 | 27.1° | 64.9° |
| C29 | C30 | C31 | C37 | 0.6° | 0.0° |
| C30 | C31 | C32 | C37 | 179.2° | 180.0° |
| C30 | C31 | C32 | C33 | 178.5° | 180.0° |
| C30 | C31 | C37 | C36 | 178.5° | 180.0° |
| C30 | C31 | C37 | O38 | 0.7° | 0.3° |
| C31 | C30 | C29 | O38 | 0.3° | 0.3° |
| C30 | C31 | C32 | H32 | 1.5° | 0.1° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | F34 | 180.0° | 180.0° |
| C31 | C32 | C33 | C35 | 0.2° | 0.0° |
| C32 | C31 | C37 | C36 | 1.0° | 0.1° |
| C32 | C31 | C37 | O38 | 178.8° | 179.7° |
| C32 | C31 | C30 | H30 | 1.3° | 0.0° |
| C32 | C33 | F34 | C35 | 179.7° | 180.0° |
| C32 | C33 | C35 | C36 | 0.0° | 0.0° |
| C33 | C32 | C31 | C37 | 0.7° | 0.0° |
| C32 | C33 | C35 | H35 | 180.0° | 180.0° |
| F34 | C33 | C35 | C36 | 179.7° | 180.0° |
| F34 | C33 | C32 | H32 | 0.0° | 0.1° |
| F34 | C33 | C35 | H35 | 0.3° | 0.1° |
| C33 | C35 | C36 | H35 | 180.0° | 180.0° |
| C33 | C35 | C36 | C37 | 0.2° | 0.1° |
| C35 | C33 | C32 | H32 | 179.8° | 179.9° |
| C33 | C35 | C36 | H36 | 179.8° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | O38 | 178.2° | 179.6° |
| C35 | C36 | C37 | C31 | 0.7° | 0.1° |
| C36 | C37 | O38 | C31 | 177.8° | 179.7° |
| C36 | C37 | O38 | C29 | 178.2° | 179.8° |
| C37 | C36 | C35 | H35 | 179.8° | 180.0° |
| O38 | C37 | C36 | H36 | 1.8° | 0.4° |
| C7 | O26 | C11 | H11 | 88.0° | 78.6° |
| O26 | C7 | C8 | H8A | 99.6° | 120.7° |
| O26 | C7 | C8 | H8B | 138.5° | 116.7° |
| C2 | C28 | C29 | O38 | 155.1° | 114.7° |
| C2 | C28 | C27 | H27 | 179.0° | 180.0° |
| C28 | C2 | N3 | H3 | 179.2° | 180.0° |
| C31 | C37 | O38 | C29 | 0.5° | 0.5° |
| C37 | C31 | C30 | H30 | 179.4° | 180.0° |
| C37 | C31 | C32 | H32 | 179.3° | 179.9° |
| C31 | C37 | C36 | H36 | 179.3° | 179.9° |
| O38 | C29 | C30 | H30 | 179.7° | 179.7° |
| H11 | C11 | C12 | H12A | 50.9° | 63.6° |
| H11 | C11 | C12 | H12B | 67.3° | 176.5° |
| H11 | C11 | C9 | H9 | 166.0° | 160.3° |
| H35 | C35 | C36 | H36 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8A | 18.8° | 1.2° |
| H7 | C7 | C8 | H8B | 103.2° | 123.9° |
| H8A | C8 | C9 | H9 | 159.0° | 144.0° |
| H8B | C8 | C9 | H9 | 37.1° | 21.4° |
| H9 | C9 | O10 | H10 | 56.9° | 62.2° |
