AT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.53Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| N | H3 | sing | 1.01Å | 1.02Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C | C6 | sing | 1.51Å | 1.50Å | |
| C | H5 | sing | 1.09Å | 1.11Å | |
| C | H6 | sing | 1.09Å | 1.12Å | |
| O | C2 | sing | 1.34Å | 1.28Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | H4 | sing | 1.09Å | 1.11Å | |
| C2 | O1 | doub | 1.21Å | 1.25Å | |
| O2 | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| O2 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| O3 | C4 | sing | 1.43Å | 1.46Å | |
| O3 | C5 | sing | 1.36Å | 1.34Å | |
| N1 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.53Å | |
| C3 | C9 | sing | 1.53Å | 1.54Å | |
| C3 | C10 | sing | 1.53Å | 1.53Å | |
| C3 | C11 | sing | 1.53Å | 1.53Å | |
| C4 | P | sing | 1.82Å | 1.80Å | |
| C4 | H7 | sing | 1.09Å | 1.11Å | |
| C4 | H8 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | H11 | sing | 1.09Å | 1.12Å | |
| C9 | H12 | sing | 1.09Å | 1.12Å | |
| C9 | H13 | sing | 1.09Å | 1.12Å | |
| C10 | H14 | sing | 1.09Å | 1.12Å | |
| C10 | H15 | sing | 1.09Å | 1.11Å | |
| C10 | H16 | sing | 1.09Å | 1.11Å | |
| C11 | H17 | sing | 1.09Å | 1.12Å | |
| C11 | H18 | sing | 1.09Å | 1.11Å | |
| C11 | H19 | sing | 1.09Å | 1.11Å | |
| P | O4 | doub | 1.48Å | 1.49Å | |
| P | O5 | sing | 1.61Å | 1.50Å | |
| P | O6 | sing | 1.61Å | 1.57Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | H2 | 111.1° | 106.7° |
| C1 | N | H3 | 111.6° | 106.7° |
| N | C1 | C | 111.1° | 109.4° |
| N | C1 | C2 | 107.1° | 109.5° |
| N | C1 | H4 | 110.9° | 109.5° |
| H2 | N | H3 | 111.7° | 106.8° |
| C1 | C | C6 | 114.7° | 109.5° |
| C1 | C | H5 | 110.3° | 109.4° |
| C1 | C | H6 | 110.3° | 109.5° |
| C | C1 | C2 | 112.1° | 109.5° |
| C | C1 | H4 | 105.8° | 109.5° |
| C6 | C | H5 | 110.3° | 109.5° |
| C6 | C | H6 | 110.3° | 109.5° |
| C | C6 | C5 | 121.9° | 128.0° |
| C | C6 | C7 | 135.0° | 128.0° |
| H5 | C | H6 | 100.0° | 109.5° |
| C2 | O | H1 | 116.7° | 120.0° |
| O | C2 | C1 | 116.7° | 120.0° |
| O | C2 | O1 | 125.7° | 120.0° |
| C2 | C1 | H4 | 109.9° | 109.5° |
| C1 | C2 | O1 | 117.6° | 120.0° |
| N1 | O2 | C7 | 110.3° | 111.7° |
| O2 | N1 | C5 | 103.9° | 111.5° |
| O2 | C7 | C3 | 112.8° | 126.7° |
| O2 | C7 | C6 | 108.8° | 106.6° |
| C4 | O3 | C5 | 118.7° | 106.8° |
| O3 | C4 | P | 108.2° | 109.5° |
| O3 | C4 | H7 | 112.7° | 109.6° |
| O3 | C4 | H8 | 112.7° | 109.5° |
| O3 | C5 | N1 | 124.9° | 126.9° |
| O3 | C5 | C6 | 121.2° | 126.9° |
| N1 | C5 | C6 | 113.9° | 106.2° |
| C7 | C3 | C9 | 107.4° | 109.5° |
| C7 | C3 | C10 | 110.1° | 109.5° |
| C7 | C3 | C11 | 113.8° | 109.5° |
| C3 | C7 | C6 | 138.4° | 126.7° |
| C9 | C3 | C10 | 109.2° | 109.4° |
| C9 | C3 | C11 | 108.0° | 109.5° |
| C3 | C9 | H11 | 107.4° | 109.5° |
| C3 | C9 | H12 | 113.0° | 109.5° |
| C3 | C9 | H13 | 113.0° | 109.5° |
| C10 | C3 | C11 | 108.2° | 109.4° |
| C3 | C10 | H14 | 110.1° | 109.5° |
| C3 | C10 | H15 | 111.9° | 109.6° |
| C3 | C10 | H16 | 111.9° | 109.5° |
| C3 | C11 | H17 | 113.8° | 109.5° |
| C3 | C11 | H18 | 110.6° | 109.5° |
| C3 | C11 | H19 | 110.6° | 109.5° |
| P | C4 | H7 | 112.7° | 109.5° |
| P | C4 | H8 | 112.7° | 109.4° |
| C4 | P | O4 | 110.3° | 109.4° |
| C4 | P | O5 | 104.0° | 109.5° |
| C4 | P | O6 | 105.2° | 109.5° |
| H7 | C4 | H8 | 97.7° | 109.4° |
| C5 | C6 | C7 | 103.0° | 104.0° |
| H11 | C9 | H12 | 112.9° | 109.5° |
| H11 | C9 | H13 | 113.0° | 109.4° |
| H12 | C9 | H13 | 97.4° | 109.4° |
| H14 | C10 | H15 | 112.0° | 109.4° |
| H14 | C10 | H16 | 112.0° | 109.4° |
| H15 | C10 | H16 | 98.5° | 109.5° |
| H17 | C11 | H18 | 110.7° | 109.4° |
| H17 | C11 | H19 | 110.7° | 109.5° |
| H18 | C11 | H19 | 99.7° | 109.5° |
| O4 | P | O5 | 116.0° | 109.4° |
| O4 | P | O6 | 113.1° | 109.4° |
| O5 | P | O6 | 107.4° | 109.5° |
| P | O5 | H9 | 104.1° | 106.9° |
| P | O6 | H10 | 105.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | H2 | H3 | 125.2° | 113.8° |
| N | C1 | C | C2 | 119.9° | 120.0° |
| N | C1 | C | H4 | 120.4° | 119.9° |
| N | C1 | C | C6 | 76.2° | 66.0° |
| N | C1 | C | H5 | 49.0° | 174.0° |
| N | C1 | C | H6 | 158.5° | 54.0° |
| N | C1 | C2 | O | 0.0° | 150.0° |
| N | C1 | C2 | H4 | 120.6° | 120.0° |
| N | C1 | C2 | O1 | 179.7° | 29.8° |
| H2 | N | C1 | C | 180.0° | 60.1° |
| H2 | N | C1 | C2 | 57.2° | 59.9° |
| H2 | N | C1 | H4 | 62.7° | 180.0° |
| H3 | N | C1 | C | 54.7° | 53.8° |
| H3 | N | C1 | C2 | 177.5° | 173.7° |
| H3 | N | C1 | H4 | 62.6° | 66.2° |
| C1 | C | C6 | H5 | 125.3° | 120.0° |
| C1 | C | C6 | H6 | 125.3° | 120.0° |
| C1 | C | H5 | H6 | 116.2° | 120.0° |
| C | C1 | C2 | O | 122.1° | 90.0° |
| C | C1 | C2 | H4 | 117.3° | 120.0° |
| C | C1 | C2 | O1 | 58.2° | 90.1° |
| C1 | C | C6 | C5 | 72.7° | 84.8° |
| C1 | C | C6 | C7 | 107.4° | 95.6° |
| C6 | C | H5 | H6 | 116.1° | 120.0° |
| C6 | C | C1 | C2 | 163.9° | 174.0° |
| C6 | C | C1 | H4 | 44.2° | 53.9° |
| C | C6 | C7 | O2 | 180.0° | 180.0° |
| C | C6 | C5 | O3 | 0.1° | 0.3° |
| C | C6 | C5 | N1 | 179.9° | 180.0° |
| C | C6 | C7 | C3 | 0.1° | 0.2° |
| C | C6 | C5 | C7 | 179.9° | 179.6° |
| H5 | C | C1 | C2 | 70.8° | 54.0° |
| H5 | C | C1 | H4 | 169.4° | 66.1° |
| H5 | C | C6 | C5 | 162.0° | 155.1° |
| H5 | C | C6 | C7 | 17.9° | 24.4° |
| H6 | C | C1 | C2 | 38.7° | 66.0° |
| H6 | C | C1 | H4 | 81.1° | 173.9° |
| H6 | C | C6 | C5 | 52.5° | 35.2° |
| H6 | C | C6 | C7 | 127.3° | 144.4° |
| O | C2 | C1 | O1 | 179.7° | 179.9° |
| O | C2 | C1 | H4 | 120.5° | 30.0° |
| H1 | O | C2 | C1 | 180.0° | 180.0° |
| H1 | O | C2 | O1 | 0.4° | 0.1° |
| H4 | C1 | C2 | O1 | 59.1° | 149.9° |
| O2 | N1 | C5 | O3 | 179.9° | 180.0° |
| N1 | O2 | C7 | C3 | 179.9° | 180.0° |
| O2 | N1 | C5 | C6 | 0.1° | 0.3° |
| N1 | O2 | C7 | C6 | 0.1° | 0.2° |
| C7 | O2 | N1 | C5 | 0.0° | 0.0° |
| O2 | C7 | C3 | C6 | 180.0° | 179.8° |
| O2 | C7 | C3 | C9 | 79.4° | 124.1° |
| O2 | C7 | C3 | C10 | 39.4° | 115.9° |
| O2 | C7 | C3 | C11 | 161.1° | 4.1° |
| O2 | C7 | C6 | C5 | 0.2° | 0.4° |
| C4 | O3 | C5 | N1 | 0.4° | 0.1° |
| O3 | C4 | P | H7 | 125.3° | 120.1° |
| O3 | C4 | P | H8 | 125.3° | 120.0° |
| O3 | C4 | H7 | H8 | 118.6° | 120.0° |
| C4 | O3 | C5 | C6 | 179.6° | 179.7° |
| O3 | C4 | P | O4 | 55.1° | 60.1° |
| O3 | C4 | P | O5 | 179.9° | 180.0° |
| O3 | C4 | P | O6 | 67.1° | 59.9° |
| O3 | C5 | N1 | C6 | 180.0° | 179.7° |
| C5 | O3 | C4 | P | 109.9° | 90.0° |
| C5 | O3 | C4 | H7 | 15.3° | 149.9° |
| C5 | O3 | C4 | H8 | 124.8° | 30.0° |
| O3 | C5 | C6 | C7 | 179.8° | 179.9° |
| N1 | C5 | C6 | C7 | 0.2° | 0.4° |
| C7 | C3 | C9 | C10 | 119.4° | 120.1° |
| C7 | C3 | C9 | C11 | 123.1° | 120.0° |
| C7 | C3 | C10 | C11 | 125.0° | 120.0° |
| C3 | C7 | C6 | C5 | 179.8° | 179.8° |
| C7 | C3 | C9 | H11 | 180.0° | 173.1° |
| C7 | C3 | C9 | H12 | 54.7° | 66.8° |
| C7 | C3 | C9 | H13 | 54.7° | 53.1° |
| C7 | C3 | C10 | H14 | 180.0° | 65.3° |
| C7 | C3 | C10 | H15 | 54.8° | 174.7° |
| C7 | C3 | C10 | H16 | 54.7° | 54.6° |
| C7 | C3 | C11 | H17 | 180.0° | 55.1° |
| C7 | C3 | C11 | H18 | 54.7° | 64.9° |
| C7 | C3 | C11 | H19 | 54.7° | 175.1° |
| C9 | C3 | C10 | C11 | 117.3° | 119.9° |
| C9 | C3 | C7 | C6 | 100.6° | 55.6° |
| C3 | C9 | H11 | H12 | 125.3° | 120.1° |
| C3 | C9 | H11 | H13 | 125.3° | 120.0° |
| C3 | C9 | H12 | H13 | 118.9° | 120.0° |
| C9 | C3 | C10 | H14 | 62.3° | 54.7° |
| C9 | C3 | C10 | H15 | 62.9° | 65.3° |
| C9 | C3 | C10 | H16 | 172.4° | 174.7° |
| C9 | C3 | C11 | H17 | 60.9° | 64.9° |
| C9 | C3 | C11 | H18 | 173.9° | 175.1° |
| C9 | C3 | C11 | H19 | 64.4° | 55.1° |
| C10 | C3 | C7 | C6 | 140.7° | 64.4° |
| C10 | C3 | C9 | H11 | 60.6° | 66.9° |
| C10 | C3 | C9 | H12 | 174.1° | 53.2° |
| C10 | C3 | C9 | H13 | 64.7° | 173.2° |
| C3 | C10 | H14 | H15 | 125.2° | 120.1° |
| C3 | C10 | H14 | H16 | 125.2° | 120.0° |
| C3 | C10 | H15 | H16 | 117.9° | 120.0° |
| C10 | C3 | C11 | H17 | 57.2° | 175.1° |
| C10 | C3 | C11 | H18 | 68.1° | 55.2° |
| C10 | C3 | C11 | H19 | 177.5° | 64.8° |
| C11 | C3 | C7 | C6 | 18.9° | 175.6° |
| C11 | C3 | C9 | H11 | 56.8° | 53.1° |
| C11 | C3 | C9 | H12 | 68.4° | 173.1° |
| C11 | C3 | C9 | H13 | 177.8° | 66.9° |
| C11 | C3 | C10 | H14 | 55.0° | 174.7° |
| C11 | C3 | C10 | H15 | 179.8° | 54.6° |
| C11 | C3 | C10 | H16 | 70.3° | 65.4° |
| C3 | C11 | H17 | H18 | 125.3° | 120.0° |
| C3 | C11 | H17 | H19 | 125.2° | 120.0° |
| C3 | C11 | H18 | H19 | 116.4° | 120.0° |
| P | C4 | H7 | H8 | 118.6° | 119.9° |
| C4 | P | O4 | O5 | 117.9° | 120.0° |
| C4 | P | O4 | O6 | 117.4° | 120.0° |
| C4 | P | O5 | O6 | 111.1° | 120.1° |
| C4 | P | O5 | H9 | 180.0° | 180.0° |
| C4 | P | O6 | H10 | 180.0° | 60.0° |
| H7 | C4 | P | O4 | 70.2° | 60.1° |
| H7 | C4 | P | O5 | 54.8° | 59.9° |
| H7 | C4 | P | O6 | 167.6° | 180.0° |
| H8 | C4 | P | O4 | 179.6° | 180.0° |
| H8 | C4 | P | O5 | 54.6° | 60.1° |
| H8 | C4 | P | O6 | 58.2° | 60.1° |
| H11 | C9 | H12 | H13 | 118.9° | 119.9° |
| H14 | C10 | H15 | H16 | 117.9° | 119.9° |
| H17 | C11 | H18 | H19 | 116.5° | 120.0° |
| O4 | P | O5 | O6 | 127.5° | 120.0° |
| O4 | P | O5 | H9 | 58.7° | 60.0° |
| O4 | P | O6 | H10 | 59.6° | 180.0° |
| O5 | P | O6 | H10 | 69.6° | 60.1° |
| O6 | P | O5 | H9 | 68.8° | 59.9° |
