A1IDZ
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 | 1.34Å | 1.37Å | |
| C4 | O5 | doub | 1.22Å | 1.22Å | |
| C4 | N6 | sing | 1.34Å | 1.38Å | |
| N6 | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | C11 | sing | 1.54Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O13 | sing | 1.43Å | 1.44Å | |
| O13 | P14 | sing | 1.61Å | 1.60Å | |
| P14 | O15 | doub | 1.48Å | 1.48Å | |
| P14 | O16 | sing | 1.61Å | 1.48Å | |
| 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 | 1.73Å | |
| P22 | O23 | doub | 1.48Å | 1.51Å | |
| P22 | O24 | sing | 1.61Å | 1.52Å | |
| P22 | O25 | sing | 1.61Å | 1.51Å | |
| C11 | O26 | sing | 1.44Å | 1.44Å | |
| N6 | C27 | sing | 1.36Å | 1.37Å | |
| C27 | C28 | doub | 1.37Å | 1.36Å | |
| C28 | C29 | sing | 1.47Å | 1.46Å | |
| C29 | C30 | doub | 1.35Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.43Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.34Å | 1.34Å | Aromatic |
| C32 | SE33 | sing | 1.98Å | 1.83Å | Aromatic |
| O26 | C7 | sing | 1.44Å | 1.43Å | |
| C28 | C2 | sing | 1.47Å | 1.45Å | |
| SE33 | C29 | sing | 1.98Å | 1.86Å | Aromatic |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| 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 | 119.3° | 120.7° |
| O1 | C2 | C28 | 126.0° | 120.7° |
| C2 | N3 | C4 | 127.5° | 120.4° |
| N3 | C2 | C28 | 114.7° | 118.6° |
| C2 | N3 | H3 | 116.2° | 119.8° |
| N3 | C4 | O5 | 122.2° | 119.0° |
| N3 | C4 | N6 | 115.2° | 122.0° |
| C4 | N3 | H3 | 116.2° | 119.8° |
| O5 | C4 | N6 | 122.6° | 119.0° |
| C4 | N6 | C7 | 117.9° | 119.3° |
| C4 | N6 | C27 | 121.2° | 121.4° |
| N6 | C7 | C8 | 113.2° | 110.6° |
| C7 | N6 | C27 | 120.9° | 119.3° |
| N6 | C7 | O26 | 108.2° | 110.8° |
| N6 | C7 | H7 | 109.4° | 110.5° |
| C7 | C8 | C9 | 103.5° | 102.1° |
| C8 | C7 | O26 | 107.1° | 103.5° |
| C7 | C8 | H8A | 111.0° | 110.9° |
| C7 | C8 | H8B | 111.0° | 111.0° |
| C8 | C7 | H7 | 108.7° | 110.6° |
| C8 | C9 | O10 | 110.5° | 110.5° |
| C8 | C9 | C11 | 101.9° | 104.2° |
| C9 | C8 | H8A | 110.9° | 110.9° |
| C9 | C8 | H8B | 110.9° | 110.9° |
| C8 | C9 | H9 | 110.5° | 110.5° |
| O10 | C9 | C11 | 111.2° | 110.5° |
| O10 | C9 | H9 | 111.9° | 110.5° |
| C9 | O10 | H10 | 109.5° | 113.9° |
| C9 | C11 | C12 | 115.1° | 109.9° |
| C9 | C11 | O26 | 104.4° | 107.3° |
| C11 | C9 | H9 | 110.5° | 110.5° |
| C9 | C11 | H11 | 108.6° | 109.9° |
| C11 | C12 | O13 | 109.5° | 109.5° |
| C12 | C11 | O26 | 110.2° | 109.9° |
| C11 | C12 | H12A | 109.4° | 109.4° |
| C11 | C12 | H12B | 109.5° | 109.4° |
| C12 | C11 | H11 | 108.8° | 109.9° |
| C12 | O13 | P14 | 120.0° | 123.0° |
| O13 | C12 | H12A | 109.5° | 109.5° |
| O13 | C12 | H12B | 109.5° | 109.5° |
| O13 | P14 | O15 | 109.0° | 109.5° |
| O13 | P14 | O16 | 108.2° | 109.4° |
| O13 | P14 | O17 | 101.5° | 109.5° |
| O15 | P14 | O16 | 118.5° | 109.5° |
| O15 | P14 | O17 | 108.7° | 109.5° |
| O16 | P14 | O17 | 109.6° | 109.5° |
| P14 | O16 | H1 | 109.5° | 114.0° |
| P14 | O17 | P18 | 133.8° | 134.0° |
| O17 | P18 | O19 | 109.2° | 109.5° |
| O17 | P18 | O20 | 109.4° | 109.5° |
| O17 | P18 | O21 | 100.9° | 109.5° |
| O19 | P18 | O20 | 118.3° | 109.4° |
| O19 | P18 | O21 | 108.0° | 109.5° |
| O20 | P18 | O21 | 109.6° | 109.5° |
| P18 | O20 | H2 | 109.5° | 114.0° |
| P18 | O21 | P22 | 113.2° | 134.0° |
| O21 | P22 | O23 | 105.1° | 109.4° |
| O21 | P22 | O24 | 104.2° | 109.5° |
| O21 | P22 | O25 | 109.2° | 109.5° |
| O23 | P22 | O24 | 112.8° | 109.5° |
| O23 | P22 | O25 | 112.7° | 109.5° |
| O24 | P22 | O25 | 112.2° | 109.5° |
| P22 | O24 | H4 | 109.5° | 114.1° |
| P22 | O25 | H5 | 109.5° | 114.0° |
| C11 | O26 | C7 | 109.6° | 107.0° |
| O26 | C11 | H11 | 109.6° | 110.0° |
| N6 | C27 | C28 | 123.1° | 119.4° |
| N6 | C27 | H27 | 118.5° | 120.3° |
| C27 | C28 | C29 | 119.7° | 120.9° |
| C27 | C28 | C2 | 118.4° | 118.3° |
| C28 | C27 | H27 | 118.4° | 120.3° |
| C28 | C29 | C30 | 128.8° | 129.1° |
| C29 | C28 | C2 | 121.9° | 120.9° |
| C28 | C29 | SE33 | 121.2° | 129.1° |
| C29 | C30 | C31 | 115.1° | 121.6° |
| C30 | C29 | SE33 | 110.0° | 101.8° |
| C29 | C30 | H30 | 122.4° | 119.2° |
| C30 | C31 | C32 | 114.7° | 122.2° |
| C31 | C30 | H30 | 122.4° | 119.2° |
| C30 | C31 | H31 | 122.6° | 118.9° |
| C31 | C32 | SE33 | 112.8° | 102.0° |
| C32 | C31 | H31 | 122.7° | 118.9° |
| C31 | C32 | H32 | 123.6° | 128.9° |
| C32 | SE33 | C29 | 87.3° | 92.3° |
| SE33 | C32 | H32 | 123.6° | 129.0° |
| O26 | C7 | H7 | 110.1° | 110.6° |
| H8A | C8 | H8B | 109.5° | 110.8° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C28 | 179.8° | 179.7° |
| O1 | C2 | N3 | C4 | 179.7° | 179.9° |
| O1 | C2 | C28 | C27 | 179.7° | 179.8° |
| O1 | C2 | C28 | C29 | 0.9° | 0.3° |
| O1 | C2 | N3 | H3 | 0.3° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O5 | 179.8° | 180.0° |
| C2 | N3 | C4 | N6 | 0.2° | 0.1° |
| N3 | C2 | C28 | C27 | 0.1° | 0.0° |
| N3 | C2 | C28 | C29 | 179.3° | 179.9° |
| N3 | C4 | O5 | N6 | 179.5° | 179.9° |
| N3 | C4 | N6 | C7 | 176.7° | 180.0° |
| N3 | C4 | N6 | C27 | 0.7° | 0.6° |
| C4 | N3 | C2 | C28 | 0.2° | 0.2° |
| O5 | C4 | N6 | C7 | 2.8° | 0.1° |
| O5 | C4 | N6 | C27 | 179.8° | 179.5° |
| O5 | C4 | N3 | H3 | 0.2° | 0.0° |
| C4 | N6 | C7 | C27 | 177.4° | 179.4° |
| C4 | N6 | C7 | C8 | 84.9° | 65.0° |
| C4 | N6 | C27 | C28 | 0.8° | 0.8° |
| C4 | N6 | C7 | O26 | 156.5° | 49.2° |
| C4 | N6 | C7 | H7 | 36.6° | 172.2° |
| C4 | N6 | C27 | H27 | 179.2° | 179.7° |
| N6 | C4 | N3 | H3 | 179.7° | 180.0° |
| N6 | C7 | C8 | O26 | 119.2° | 118.7° |
| N6 | C7 | C8 | H7 | 121.8° | 122.8° |
| N6 | C7 | C8 | C9 | 101.6° | 155.7° |
| N6 | C7 | O26 | C11 | 127.9° | 158.6° |
| C7 | N6 | C27 | C28 | 176.5° | 179.8° |
| N6 | C7 | O26 | H7 | 119.5° | 122.9° |
| N6 | C7 | C8 | H8A | 139.4° | 37.5° |
| N6 | C7 | C8 | H8B | 17.5° | 86.1° |
| C7 | N6 | C27 | H27 | 3.5° | 0.3° |
| C7 | C8 | C9 | H8A | 119.0° | 118.2° |
| C7 | C8 | C9 | H8B | 119.1° | 118.3° |
| C7 | C8 | C9 | O10 | 150.7° | 97.7° |
| C7 | C8 | C9 | C11 | 32.4° | 20.9° |
| C8 | C7 | O26 | C11 | 5.5° | 40.1° |
| C8 | C7 | N6 | C27 | 92.5° | 114.4° |
| C8 | C7 | O26 | H7 | 118.1° | 118.5° |
| C7 | C8 | H8A | H8B | 122.8° | 123.7° |
| C7 | C8 | C9 | H9 | 85.0° | 139.6° |
| C8 | C9 | O10 | C11 | 112.4° | 114.7° |
| C8 | C9 | O10 | H9 | 123.5° | 122.6° |
| C8 | C9 | C11 | H9 | 117.4° | 118.7° |
| C8 | C9 | C11 | C12 | 157.3° | 121.4° |
| C8 | C9 | C11 | O26 | 36.3° | 2.0° |
| C9 | C8 | C7 | O26 | 17.7° | 37.0° |
| C9 | C8 | H8A | H8B | 122.8° | 123.6° |
| C8 | C9 | C11 | H11 | 80.6° | 117.6° |
| C9 | C8 | C7 | H7 | 136.6° | 81.5° |
| C8 | C9 | O10 | H10 | 135.0° | 61.5° |
| O10 | C9 | C11 | H9 | 124.9° | 122.6° |
| O10 | C9 | C11 | C12 | 85.0° | 119.9° |
| O10 | C9 | C11 | O26 | 154.1° | 120.7° |
| O10 | C9 | C8 | H8A | 31.7° | 144.0° |
| O10 | C9 | C8 | H8B | 90.3° | 20.5° |
| O10 | C9 | C11 | H11 | 37.2° | 1.1° |
| C9 | C11 | C12 | O26 | 117.7° | 117.8° |
| C9 | C11 | C12 | H11 | 122.1° | 121.0° |
| C9 | C11 | C12 | O13 | 56.0° | 175.0° |
| C9 | C11 | O26 | H11 | 116.2° | 119.5° |
| C9 | C11 | O26 | C7 | 26.6° | 26.5° |
| C11 | C9 | C8 | H8A | 86.6° | 97.3° |
| C11 | C9 | C8 | H8B | 151.5° | 139.1° |
| C9 | C11 | C12 | H12A | 176.0° | 55.0° |
| C9 | C11 | C12 | H12B | 64.0° | 65.0° |
| C11 | C9 | O10 | H10 | 112.5° | 176.2° |
| C11 | C12 | O13 | H12A | 120.0° | 119.9° |
| C11 | C12 | O13 | H12B | 120.0° | 120.0° |
| C11 | C12 | O13 | P14 | 153.7° | 180.0° |
| C12 | C11 | O26 | H11 | 119.7° | 121.1° |
| C12 | C11 | O26 | C7 | 150.7° | 145.9° |
| C12 | C11 | C9 | H9 | 39.9° | 2.7° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | O13 | P14 | O15 | 19.9° | 54.9° |
| C12 | O13 | P14 | O16 | 150.0° | 65.0° |
| C12 | O13 | P14 | O17 | 94.7° | 175.0° |
| O13 | C12 | C11 | O26 | 61.7° | 67.2° |
| O13 | C12 | H12A | H12B | 120.0° | 120.1° |
| O13 | C12 | C11 | H11 | 178.1° | 54.0° |
| O13 | P14 | O15 | O16 | 124.2° | 120.0° |
| O13 | P14 | O15 | O17 | 109.8° | 120.0° |
| O13 | P14 | O16 | O17 | 109.8° | 120.0° |
| O13 | P14 | O17 | P18 | 73.1° | 160.0° |
| P14 | O13 | C12 | H12A | 86.3° | 60.1° |
| P14 | O13 | C12 | H12B | 33.7° | 60.0° |
| O13 | P14 | O16 | H1 | 124.6° | 60.0° |
| O15 | P14 | O16 | O17 | 125.5° | 120.0° |
| O15 | P14 | O17 | P18 | 41.7° | 40.0° |
| O15 | P14 | O16 | H1 | 0.0° | 180.0° |
| O16 | P14 | O17 | P18 | 172.6° | 80.0° |
| P14 | O17 | P18 | O19 | 107.5° | 45.0° |
| P14 | O17 | P18 | O20 | 23.4° | 74.9° |
| P14 | O17 | P18 | O21 | 138.9° | 165.0° |
| O17 | P14 | O16 | H1 | 125.5° | 60.0° |
| O17 | P18 | O19 | O20 | 126.0° | 120.0° |
| O17 | P18 | O19 | O21 | 108.9° | 120.0° |
| O17 | P18 | O20 | O21 | 109.8° | 120.0° |
| O17 | P18 | O21 | P22 | 64.4° | 160.0° |
| O17 | P18 | O20 | H2 | 125.8° | 60.1° |
| O19 | P18 | O20 | O21 | 124.3° | 120.0° |
| O19 | P18 | O21 | P22 | 178.9° | 40.0° |
| O19 | P18 | O20 | H2 | 0.0° | 180.0° |
| O20 | P18 | O21 | P22 | 51.0° | 80.0° |
| P18 | O21 | P22 | O23 | 135.2° | 40.0° |
| P18 | O21 | P22 | O24 | 106.0° | 80.0° |
| P18 | O21 | P22 | O25 | 14.0° | 160.0° |
| O21 | P18 | O20 | H2 | 124.4° | 60.0° |
| O21 | P22 | O23 | O24 | 112.9° | 120.0° |
| O21 | P22 | O23 | O25 | 118.8° | 120.0° |
| O21 | P22 | O24 | O25 | 118.0° | 120.0° |
| O21 | P22 | O24 | H4 | 113.5° | 60.0° |
| O21 | P22 | O25 | H5 | 116.4° | 180.0° |
| O23 | P22 | O24 | O25 | 128.6° | 120.0° |
| O23 | P22 | O24 | H4 | 0.0° | 180.0° |
| O23 | P22 | O25 | H5 | 0.0° | 60.0° |
| O24 | P22 | O25 | H5 | 128.6° | 60.0° |
| O25 | P22 | O24 | H4 | 128.6° | 60.0° |
| O26 | C11 | C9 | H9 | 81.1° | 116.7° |
| O26 | C11 | C12 | H12A | 58.3° | 172.8° |
| O26 | C11 | C12 | H12B | 178.3° | 52.9° |
| C11 | O26 | C7 | H7 | 112.6° | 78.4° |
| N6 | C27 | C28 | H27 | 180.0° | 179.5° |
| N6 | C27 | C28 | C29 | 179.8° | 179.5° |
| C27 | N6 | C7 | O26 | 26.1° | 131.4° |
| N6 | C27 | C28 | C2 | 0.4° | 0.5° |
| C27 | N6 | C7 | H7 | 146.0° | 8.4° |
| C27 | C28 | C29 | C2 | 179.4° | 179.9° |
| C27 | C28 | C29 | C30 | 12.5° | 180.0° |
| C27 | C28 | C29 | SE33 | 168.2° | 0.4° |
| C28 | C29 | C30 | SE33 | 179.4° | 179.7° |
| C28 | C29 | C30 | C31 | 179.4° | 179.9° |
| C28 | C29 | SE33 | C32 | 179.4° | 180.0° |
| C29 | C28 | C27 | H27 | 0.2° | 0.1° |
| C28 | C29 | C30 | H30 | 0.6° | 0.1° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.1° |
| C30 | C29 | SE33 | C32 | 0.0° | 0.3° |
| C30 | C29 | C28 | C2 | 166.9° | 0.1° |
| C29 | C30 | C31 | H31 | 179.9° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | SE33 | 0.1° | 0.3° |
| C31 | C30 | C29 | SE33 | 0.0° | 0.2° |
| C30 | C31 | C32 | H32 | 179.9° | 179.9° |
| C31 | C32 | SE33 | H32 | 180.0° | 179.8° |
| C31 | C32 | SE33 | C29 | 0.1° | 0.3° |
| C32 | C31 | C30 | H30 | 179.9° | 179.9° |
| SE33 | C32 | C31 | H31 | 179.9° | 179.8° |
| O26 | C7 | C8 | H8A | 101.4° | 81.2° |
| O26 | C7 | C8 | H8B | 136.7° | 155.2° |
| C7 | O26 | C11 | H11 | 89.6° | 93.0° |
| C2 | C28 | C29 | SE33 | 12.4° | 179.7° |
| C2 | C28 | C27 | H27 | 179.6° | 180.0° |
| C28 | C2 | N3 | H3 | 179.9° | 179.7° |
| SE33 | C29 | C30 | H30 | 180.0° | 179.8° |
| C29 | SE33 | C32 | H32 | 179.9° | 179.9° |
| H8A | C8 | C9 | H9 | 156.0° | 21.4° |
| H8A | C8 | C7 | H7 | 17.6° | 160.3° |
| H8B | C8 | C9 | H9 | 34.1° | 102.1° |
| H8B | C8 | C7 | H7 | 104.4° | 36.7° |
| H9 | C9 | C11 | H11 | 162.0° | 123.7° |
| H9 | C9 | O10 | H10 | 11.5° | 61.2° |
| H12A | C12 | C11 | H11 | 61.9° | 66.0° |
| H12B | C12 | C11 | H11 | 58.1° | 174.0° |
| H30 | C30 | C31 | H31 | 0.1° | 0.0° |
| H31 | C31 | C32 | H32 | 0.1° | 0.1° |
