A1ME1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C7 | doub | 1.22Å | 1.24Å | |
| N3 | C7 | sing | 1.35Å | 1.39Å | |
| N3 | C8 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | sing | 1.41Å | 1.41Å | |
| N4 | C8 | sing | 1.37Å | 1.33Å | |
| C8 | N5 | doub | 1.31Å | 1.33Å | |
| C6 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| N2 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N5 | C4 | sing | 1.34Å | 1.35Å | |
| C4 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| S1 | P1 | sing | 2.12Å | 2.07Å | |
| C3 | O8 | sing | 1.44Å | 1.42Å | |
| C3 | C11 | sing | 1.55Å | 1.54Å | |
| O8 | C1 | sing | 1.44Å | 1.44Å | |
| O2 | P1 | sing | 1.61Å | 1.57Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | F1 | sing | 1.40Å | 1.41Å | |
| C11 | C9 | sing | 1.54Å | 1.53Å | |
| P1 | O3 | doub | 1.48Å | 1.48Å | |
| P1 | O4 | sing | 1.61Å | 1.59Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| O4 | P2 | sing | 1.61Å | 1.59Å | |
| O31 | P30 | doub | 1.48Å | 1.51Å | |
| P2 | O7 | doub | 1.48Å | 1.48Å | |
| P2 | O6 | sing | 1.61Å | 1.60Å | |
| P2 | O5 | sing | 1.61Å | 1.47Å | |
| O33 | P30 | sing | 1.61Å | 1.51Å | |
| O6 | P30 | sing | 1.61Å | 1.62Å | |
| P30 | O32 | sing | 1.61Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O32 | H14 | sing | 0.97Å | 0.95Å | |
| O33 | H15 | sing | 0.97Å | 0.95Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å | |
| S1 | H17 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C7 | N3 | 119.9° | 120.9° |
| O9 | C7 | C6 | 128.5° | 120.8° |
| C7 | N3 | C8 | 125.3° | 120.3° |
| N3 | C7 | C6 | 111.6° | 118.3° |
| C7 | N3 | H10 | 117.3° | 119.8° |
| N3 | C8 | N4 | 116.5° | 119.1° |
| N3 | C8 | N5 | 123.8° | 121.9° |
| C8 | N3 | H10 | 117.4° | 119.8° |
| C7 | C6 | N2 | 130.1° | 134.1° |
| C7 | C6 | C4 | 119.0° | 118.6° |
| N4 | C8 | N5 | 119.7° | 119.0° |
| C8 | N4 | H11 | 120.0° | 120.0° |
| C8 | N4 | H12 | 120.0° | 119.9° |
| C8 | N5 | C4 | 111.9° | 121.2° |
| N2 | C6 | C4 | 110.8° | 107.3° |
| C6 | N2 | C5 | 103.8° | 109.3° |
| C6 | C4 | N5 | 128.4° | 119.6° |
| C6 | C4 | N1 | 105.8° | 106.1° |
| N2 | C5 | N1 | 113.6° | 109.9° |
| N2 | C5 | H5 | 123.2° | 125.0° |
| N5 | C4 | N1 | 125.8° | 134.3° |
| C4 | N1 | C5 | 105.9° | 107.5° |
| C4 | N1 | C3 | 125.1° | 126.3° |
| C5 | N1 | C3 | 128.9° | 126.3° |
| N1 | C5 | H5 | 123.2° | 125.1° |
| N1 | C3 | O8 | 108.9° | 110.4° |
| N1 | C3 | C11 | 113.7° | 110.4° |
| N1 | C3 | H2 | 109.5° | 110.5° |
| S1 | P1 | O2 | 107.6° | 109.5° |
| S1 | P1 | O3 | 114.4° | 109.5° |
| S1 | P1 | O4 | 103.6° | 109.5° |
| P1 | S1 | H17 | 102.0° | 103.0° |
| O8 | C3 | C11 | 106.0° | 104.8° |
| C3 | O8 | C1 | 111.4° | 105.3° |
| O8 | C3 | H2 | 110.1° | 110.3° |
| C3 | C11 | C10 | 117.2° | 110.4° |
| C3 | C11 | F1 | 104.8° | 110.5° |
| C3 | C11 | C9 | 102.7° | 104.1° |
| C11 | C3 | H2 | 108.5° | 110.3° |
| O8 | C1 | C2 | 109.2° | 110.4° |
| O8 | C1 | C9 | 104.5° | 104.8° |
| O8 | C1 | H1 | 110.5° | 110.5° |
| P1 | O2 | C2 | 123.0° | 123.0° |
| O2 | P1 | O3 | 113.5° | 109.5° |
| O2 | P1 | O4 | 102.7° | 109.4° |
| O2 | C2 | C1 | 106.4° | 109.5° |
| O2 | C2 | H3 | 110.2° | 109.5° |
| O2 | C2 | H4 | 110.2° | 109.5° |
| C10 | C11 | F1 | 106.9° | 110.5° |
| C10 | C11 | C9 | 114.0° | 110.6° |
| C11 | C10 | H7 | 109.5° | 109.5° |
| C11 | C10 | H8 | 109.5° | 109.4° |
| C11 | C10 | H9 | 109.5° | 109.5° |
| F1 | C11 | C9 | 110.9° | 110.5° |
| C11 | C9 | C1 | 102.2° | 104.0° |
| C11 | C9 | O1 | 112.4° | 110.5° |
| C11 | C9 | H6 | 109.1° | 110.6° |
| O3 | P1 | O4 | 113.9° | 109.5° |
| P1 | O4 | P2 | 133.5° | 134.0° |
| C2 | C1 | C9 | 113.3° | 110.3° |
| C2 | C1 | H1 | 109.7° | 110.3° |
| C1 | C2 | H3 | 110.2° | 109.5° |
| C1 | C2 | H4 | 110.2° | 109.4° |
| C1 | C9 | O1 | 112.9° | 110.5° |
| C9 | C1 | H1 | 109.5° | 110.4° |
| C1 | C9 | H6 | 109.2° | 110.5° |
| O1 | C9 | H6 | 110.7° | 110.5° |
| C9 | O1 | H13 | 109.5° | 113.9° |
| O4 | P2 | O7 | 107.8° | 109.5° |
| O4 | P2 | O6 | 99.9° | 109.4° |
| O4 | P2 | O5 | 109.7° | 109.4° |
| O31 | P30 | O33 | 112.3° | 109.5° |
| O31 | P30 | O6 | 105.8° | 109.5° |
| O31 | P30 | O32 | 114.2° | 109.5° |
| O7 | P2 | O6 | 109.3° | 109.5° |
| O7 | P2 | O5 | 119.5° | 109.5° |
| O6 | P2 | O5 | 109.0° | 109.5° |
| P2 | O6 | P30 | 133.6° | 133.9° |
| P2 | O5 | H16 | 109.5° | 114.0° |
| O33 | P30 | O6 | 106.2° | 109.4° |
| O33 | P30 | O32 | 112.0° | 109.5° |
| P30 | O33 | H15 | 109.5° | 114.0° |
| O6 | P30 | O32 | 105.4° | 109.4° |
| P30 | O32 | H14 | 109.5° | 114.0° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H11 | N4 | H12 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C7 | N3 | C6 | 179.2° | 179.9° |
| O9 | C7 | N3 | C8 | 179.9° | 180.0° |
| O9 | C7 | C6 | N2 | 0.5° | 0.1° |
| O9 | C7 | C6 | C4 | 179.7° | 179.8° |
| O9 | C7 | N3 | H10 | 0.1° | 0.0° |
| C7 | N3 | C8 | H10 | 180.0° | 180.0° |
| C7 | N3 | C8 | N4 | 179.4° | 179.9° |
| C7 | N3 | C8 | N5 | 1.0° | 0.3° |
| N3 | C7 | C6 | N2 | 179.6° | 180.0° |
| N3 | C7 | C6 | C4 | 0.6° | 0.3° |
| C8 | N3 | C7 | C6 | 0.9° | 0.1° |
| N3 | C8 | N4 | N5 | 179.7° | 179.6° |
| N3 | C8 | N5 | C4 | 0.6° | 0.4° |
| N3 | C8 | N4 | H11 | 179.6° | 179.6° |
| N3 | C8 | N4 | H12 | 0.4° | 0.4° |
| C7 | C6 | N2 | C4 | 179.8° | 179.8° |
| C7 | C6 | N2 | C5 | 179.9° | 180.0° |
| C7 | C6 | C4 | N5 | 0.3° | 0.2° |
| C7 | C6 | C4 | N1 | 179.9° | 179.8° |
| C6 | C7 | N3 | H10 | 179.1° | 180.0° |
| N4 | C8 | N5 | C4 | 179.8° | 180.0° |
| N4 | C8 | N3 | H10 | 0.6° | 0.1° |
| C8 | N4 | H11 | H12 | 180.0° | 180.0° |
| C8 | N5 | C4 | C6 | 0.3° | 0.1° |
| C8 | N5 | C4 | N1 | 179.7° | 179.4° |
| N5 | C8 | N3 | H10 | 179.0° | 179.7° |
| N5 | C8 | N4 | H11 | 0.0° | 0.0° |
| N5 | C8 | N4 | H12 | 180.0° | 180.0° |
| N2 | C6 | C4 | N5 | 179.8° | 180.0° |
| N2 | C6 | C4 | N1 | 0.3° | 0.4° |
| C6 | N2 | C5 | N1 | 0.1° | 0.0° |
| C6 | N2 | C5 | H5 | 179.9° | 179.7° |
| C4 | C6 | N2 | C5 | 0.3° | 0.2° |
| C6 | C4 | N5 | N1 | 179.4° | 179.5° |
| C6 | C4 | N1 | C5 | 0.3° | 0.3° |
| C6 | C4 | N1 | C3 | 178.5° | 179.6° |
| N2 | C5 | N1 | C4 | 0.1° | 0.2° |
| N2 | C5 | N1 | H5 | 180.0° | 179.7° |
| N2 | C5 | N1 | C3 | 178.6° | 179.8° |
| N5 | C4 | N1 | C5 | 179.8° | 179.9° |
| N5 | C4 | N1 | C3 | 1.1° | 0.1° |
| C4 | N1 | C5 | C3 | 178.7° | 180.0° |
| C4 | N1 | C3 | O8 | 149.7° | 156.4° |
| C4 | N1 | C3 | C11 | 92.3° | 88.2° |
| C4 | N1 | C3 | H2 | 29.2° | 34.2° |
| C4 | N1 | C5 | H5 | 179.9° | 179.9° |
| C5 | N1 | C3 | O8 | 31.9° | 23.6° |
| C5 | N1 | C3 | C11 | 86.1° | 91.8° |
| C5 | N1 | C3 | H2 | 152.4° | 145.8° |
| N1 | C3 | O8 | C11 | 122.7° | 118.9° |
| N1 | C3 | O8 | H2 | 120.1° | 122.4° |
| N1 | C3 | C11 | H2 | 122.1° | 122.4° |
| N1 | C3 | O8 | C1 | 121.8° | 159.4° |
| N1 | C3 | C11 | C10 | 28.7° | 24.0° |
| N1 | C3 | C11 | F1 | 146.9° | 98.5° |
| N1 | C3 | C11 | C9 | 97.1° | 142.8° |
| C3 | N1 | C5 | H5 | 1.4° | 0.1° |
| S1 | P1 | O2 | O3 | 127.6° | 120.0° |
| S1 | P1 | O2 | O4 | 108.9° | 120.0° |
| S1 | P1 | O2 | C2 | 143.1° | 65.0° |
| S1 | P1 | O3 | O4 | 119.0° | 120.0° |
| S1 | P1 | O4 | P2 | 174.1° | 60.1° |
| O8 | C3 | C11 | H2 | 118.3° | 118.7° |
| O8 | C3 | C11 | C10 | 148.3° | 94.8° |
| O8 | C3 | C11 | F1 | 93.4° | 142.6° |
| O8 | C3 | C11 | C9 | 22.5° | 23.9° |
| C3 | O8 | C1 | C2 | 142.9° | 159.3° |
| C3 | O8 | C1 | C9 | 21.3° | 40.5° |
| C3 | O8 | C1 | H1 | 96.3° | 78.4° |
| C11 | C3 | O8 | C1 | 1.0° | 40.5° |
| C3 | C11 | C10 | F1 | 117.1° | 122.5° |
| C3 | C11 | C10 | C9 | 120.0° | 114.7° |
| C3 | C11 | F1 | C9 | 110.1° | 114.7° |
| C3 | C11 | C9 | C1 | 34.3° | 0.0° |
| C3 | C11 | C9 | O1 | 155.6° | 118.7° |
| C3 | C11 | C9 | H6 | 81.3° | 118.7° |
| C3 | C11 | C10 | H7 | 180.0° | 60.0° |
| C3 | C11 | C10 | H8 | 60.0° | 180.0° |
| C3 | C11 | C10 | H9 | 60.0° | 60.0° |
| O8 | C1 | C2 | O2 | 68.6° | 69.6° |
| O8 | C1 | C9 | C11 | 34.4° | 24.0° |
| O8 | C1 | C2 | C9 | 116.0° | 115.4° |
| O8 | C1 | C2 | H1 | 121.3° | 122.4° |
| O8 | C1 | C9 | H1 | 118.4° | 119.0° |
| O8 | C1 | C9 | O1 | 155.4° | 142.6° |
| C1 | O8 | C3 | H2 | 118.1° | 78.3° |
| O8 | C1 | C2 | H3 | 171.9° | 170.3° |
| O8 | C1 | C2 | H4 | 51.0° | 50.4° |
| O8 | C1 | C9 | H6 | 81.1° | 94.8° |
| O2 | P1 | O3 | O4 | 117.0° | 120.0° |
| P1 | O2 | C2 | C1 | 156.8° | 180.0° |
| O2 | P1 | O4 | P2 | 74.0° | 180.0° |
| P1 | O2 | C2 | H3 | 37.3° | 60.0° |
| P1 | O2 | C2 | H4 | 83.6° | 60.0° |
| O2 | P1 | S1 | H17 | 180.0° | 59.9° |
| C2 | O2 | P1 | O3 | 15.4° | 55.0° |
| C2 | O2 | P1 | O4 | 108.0° | 175.0° |
| O2 | C2 | C1 | H3 | 119.5° | 120.0° |
| O2 | C2 | C1 | H4 | 119.5° | 120.0° |
| O2 | C2 | C1 | C9 | 47.4° | 175.0° |
| O2 | C2 | C1 | H1 | 170.1° | 52.7° |
| O2 | C2 | H3 | H4 | 121.4° | 120.1° |
| C10 | C11 | F1 | C9 | 124.8° | 122.8° |
| C10 | C11 | C9 | C1 | 162.2° | 118.7° |
| C10 | C11 | C9 | O1 | 76.5° | 122.7° |
| C10 | C11 | C3 | H2 | 93.4° | 146.4° |
| C10 | C11 | C9 | H6 | 46.6° | 0.0° |
| C11 | C10 | H7 | H8 | 120.0° | 119.9° |
| C11 | C10 | H7 | H9 | 120.0° | 120.0° |
| C11 | C10 | H8 | H9 | 120.0° | 120.0° |
| F1 | C11 | C9 | C1 | 77.1° | 118.6° |
| F1 | C11 | C9 | O1 | 44.2° | 0.0° |
| F1 | C11 | C3 | H2 | 24.8° | 23.9° |
| F1 | C11 | C9 | H6 | 167.3° | 122.6° |
| F1 | C11 | C10 | H7 | 62.9° | 177.4° |
| F1 | C11 | C10 | H8 | 57.1° | 57.4° |
| F1 | C11 | C10 | H9 | 177.1° | 62.5° |
| C11 | C9 | C1 | C2 | 153.1° | 142.8° |
| C11 | C9 | C1 | O1 | 121.0° | 118.6° |
| C11 | C9 | C1 | H6 | 115.4° | 118.8° |
| C11 | C9 | O1 | H6 | 122.2° | 122.7° |
| C11 | C9 | C1 | H1 | 84.0° | 95.0° |
| C9 | C11 | C3 | H2 | 140.8° | 94.8° |
| C9 | C11 | C10 | H7 | 60.0° | 54.7° |
| C9 | C11 | C10 | H8 | 180.0° | 65.3° |
| C9 | C11 | C10 | H9 | 60.0° | 174.7° |
| C11 | C9 | O1 | H13 | 180.0° | 176.1° |
| O3 | P1 | O4 | P2 | 49.1° | 59.9° |
| O3 | P1 | S1 | H17 | 52.9° | 180.0° |
| P1 | O4 | P2 | O7 | 122.9° | 44.9° |
| P1 | O4 | P2 | O6 | 123.0° | 165.0° |
| P1 | O4 | P2 | O5 | 8.7° | 75.1° |
| O4 | P1 | S1 | H17 | 71.8° | 60.0° |
| C2 | C1 | C9 | H1 | 122.8° | 122.2° |
| C2 | C1 | C9 | O1 | 85.9° | 98.6° |
| C1 | C2 | H3 | H4 | 121.4° | 119.9° |
| C2 | C1 | C9 | H6 | 37.7° | 24.1° |
| C1 | C9 | O1 | H6 | 122.8° | 122.7° |
| C9 | C1 | C2 | H3 | 72.1° | 54.9° |
| C9 | C1 | C2 | H4 | 167.0° | 65.0° |
| C1 | C9 | O1 | H13 | 65.0° | 61.5° |
| O1 | C9 | C1 | H1 | 37.0° | 23.6° |
| O4 | P2 | O7 | O6 | 107.6° | 120.0° |
| O4 | P2 | O7 | O5 | 126.0° | 120.0° |
| O4 | P2 | O6 | O5 | 114.9° | 119.9° |
| O4 | P2 | O6 | P30 | 58.4° | 160.0° |
| O4 | P2 | O5 | H16 | 125.1° | 60.0° |
| O31 | P30 | O6 | P2 | 103.1° | 45.0° |
| O31 | P30 | O33 | O6 | 115.2° | 120.0° |
| O31 | P30 | O33 | O32 | 130.1° | 120.1° |
| O31 | P30 | O6 | O32 | 121.4° | 120.0° |
| O31 | P30 | O32 | H14 | 0.0° | 180.0° |
| O31 | P30 | O33 | H15 | 0.0° | 60.0° |
| O7 | P2 | O6 | O5 | 132.2° | 120.0° |
| O7 | P2 | O6 | P30 | 171.3° | 40.0° |
| O7 | P2 | O5 | H16 | 0.0° | 180.0° |
| P2 | O6 | P30 | O33 | 16.4° | 165.0° |
| P2 | O6 | P30 | O32 | 135.5° | 75.0° |
| O6 | P2 | O5 | H16 | 126.6° | 60.0° |
| O5 | P2 | O6 | P30 | 56.4° | 80.0° |
| O33 | P30 | O6 | O32 | 119.0° | 120.0° |
| O33 | P30 | O32 | H14 | 129.1° | 60.0° |
| O6 | P30 | O32 | H14 | 115.7° | 60.0° |
| O6 | P30 | O33 | H15 | 115.2° | 180.0° |
| O32 | P30 | O33 | H15 | 130.1° | 60.1° |
| H1 | C1 | C2 | H3 | 50.6° | 67.3° |
| H1 | C1 | C2 | H4 | 70.3° | 172.8° |
| H1 | C1 | C9 | H6 | 160.5° | 146.3° |
| H6 | C9 | O1 | H13 | 57.7° | 61.2° |
| H7 | C10 | H8 | H9 | 119.9° | 120.0° |
