AY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| O4 | P1 | doub | 1.48Å | 1.48Å | |
| O5 | P1 | sing | 1.61Å | 1.61Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| O6 | H5 | sing | 0.97Å | 0.95Å | |
| C2 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| N | C6 | sing | 1.35Å | 1.33Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| O7 | P1 | sing | 1.61Å | 1.61Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C8 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | C6 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| P1 | O6 | sing | 1.61Å | 1.61Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HXT | OXT | C | 109.5° | 117.0° |
| H15 | C1 | H3 | 109.5° | 109.4° |
| H15 | C1 | H13 | 109.5° | 109.4° |
| H15 | C1 | N | 109.5° | 109.5° |
| H3 | C1 | H13 | 109.5° | 109.5° |
| H3 | C1 | N | 109.5° | 109.5° |
| H13 | C1 | N | 109.5° | 109.5° |
| O | C | OXT | 124.1° | 120.0° |
| O | C | C11 | 120.9° | 120.0° |
| O4 | P1 | O5 | 112.0° | 109.5° |
| O4 | P1 | O7 | 114.3° | 109.4° |
| O4 | P1 | O6 | 112.4° | 109.5° |
| P1 | O5 | H4 | 109.5° | 114.0° |
| O5 | P1 | O7 | 104.9° | 109.5° |
| O5 | P1 | O6 | 105.7° | 109.5° |
| H5 | O6 | P1 | 109.5° | 114.0° |
| C4 | C2 | H6 | 119.9° | 120.0° |
| C2 | C4 | H8 | 119.8° | 120.0° |
| C4 | C2 | C8 | 120.1° | 119.9° |
| C2 | C4 | C9 | 120.4° | 120.0° |
| H6 | C2 | C8 | 119.9° | 120.1° |
| C5 | C3 | C8 | 120.3° | 120.0° |
| C5 | C3 | H7 | 119.9° | 120.0° |
| C3 | C5 | C9 | 120.2° | 120.0° |
| C3 | C5 | H9 | 119.9° | 120.0° |
| C8 | C3 | H7 | 119.8° | 120.0° |
| C3 | C8 | O7 | 120.7° | 120.1° |
| C3 | C8 | C2 | 119.5° | 119.9° |
| H8 | C4 | C9 | 119.8° | 120.0° |
| C9 | C5 | H9 | 119.9° | 120.0° |
| C5 | C9 | C4 | 119.5° | 120.1° |
| C5 | C9 | C12 | 120.9° | 119.9° |
| C1 | N | C6 | 117.2° | 120.0° |
| C1 | N | H2 | 121.4° | 120.0° |
| C6 | N | H2 | 121.4° | 120.0° |
| N | C6 | O2 | 124.1° | 120.0° |
| N | C6 | C10 | 114.9° | 120.0° |
| C8 | O7 | P1 | 112.4° | 114.0° |
| O7 | C8 | C2 | 119.4° | 120.0° |
| O7 | P1 | O6 | 106.9° | 109.5° |
| O2 | C6 | C10 | 121.0° | 120.0° |
| OXT | C | C11 | 115.0° | 120.0° |
| C4 | C9 | C12 | 119.6° | 120.0° |
| C9 | C12 | C10 | 116.2° | 117.5° |
| C9 | C12 | C11 | 114.7° | 117.5° |
| C9 | C12 | H12 | 95.3° | 115.6° |
| C6 | C10 | C11 | 115.9° | 117.5° |
| C6 | C10 | H10 | 94.6° | 115.6° |
| C6 | C10 | C12 | 116.4° | 117.5° |
| C11 | C10 | H10 | 135.3° | 117.5° |
| C10 | C11 | C | 114.4° | 117.5° |
| C10 | C11 | H11 | 136.2° | 117.5° |
| C11 | C10 | C12 | 60.0° | 60.0° |
| C10 | C11 | C12 | 60.1° | 60.0° |
| H10 | C10 | C12 | 134.9° | 117.5° |
| C | C11 | H11 | 95.1° | 115.6° |
| C | C11 | C12 | 116.9° | 117.5° |
| H11 | C11 | C12 | 134.0° | 117.5° |
| C10 | C12 | C11 | 59.9° | 60.0° |
| C10 | C12 | H12 | 134.6° | 117.5° |
| C11 | C12 | H12 | 135.8° | 117.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HXT | OXT | C | O | 0.0° | 0.0° |
| HXT | OXT | C | C11 | 179.7° | 180.0° |
| H15 | C1 | H3 | H13 | 120.0° | 119.9° |
| H15 | C1 | H3 | N | 120.0° | 120.0° |
| H15 | C1 | H13 | N | 120.0° | 120.0° |
| H15 | C1 | N | C6 | 180.0° | 60.0° |
| H15 | C1 | N | H2 | 0.0° | 120.0° |
| H3 | C1 | H13 | N | 120.0° | 120.1° |
| H3 | C1 | N | C6 | 60.0° | 60.0° |
| H3 | C1 | N | H2 | 120.0° | 120.1° |
| H13 | C1 | N | C6 | 60.0° | 179.9° |
| H13 | C1 | N | H2 | 120.0° | 0.0° |
| O | C | OXT | C11 | 179.7° | 180.0° |
| O | C | C11 | C10 | 23.1° | 68.6° |
| O | C | C11 | H11 | 169.9° | 145.7° |
| O | C | C11 | C12 | 44.3° | 0.0° |
| O4 | P1 | O5 | O7 | 124.5° | 119.9° |
| O4 | P1 | O5 | O6 | 122.8° | 120.0° |
| O4 | P1 | O5 | H4 | 0.0° | 180.0° |
| O4 | P1 | O6 | H5 | 0.0° | 60.0° |
| O4 | P1 | O7 | C8 | 69.9° | 55.0° |
| O4 | P1 | O7 | O6 | 125.1° | 120.0° |
| O5 | P1 | O6 | H5 | 122.4° | 60.0° |
| O5 | P1 | O7 | C8 | 167.1° | 64.9° |
| O5 | P1 | O7 | O6 | 111.9° | 120.0° |
| H4 | O5 | P1 | O7 | 124.5° | 60.1° |
| H4 | O5 | P1 | O6 | 122.8° | 59.9° |
| H5 | O6 | P1 | O7 | 126.2° | 180.0° |
| C4 | C2 | H6 | C8 | 180.0° | 179.7° |
| C4 | C2 | C8 | C3 | 0.5° | 0.0° |
| C2 | C4 | H8 | C9 | 180.0° | 180.0° |
| C2 | C4 | C9 | C5 | 0.3° | 0.0° |
| C4 | C2 | C8 | O7 | 172.4° | 180.0° |
| C2 | C4 | C9 | C12 | 178.6° | 179.4° |
| H6 | C2 | C8 | C3 | 179.5° | 179.7° |
| H6 | C2 | C4 | H8 | 0.1° | 0.1° |
| H6 | C2 | C8 | O7 | 7.6° | 0.3° |
| H6 | C2 | C4 | C9 | 179.9° | 180.0° |
| C5 | C3 | C8 | H7 | 180.0° | 179.2° |
| C3 | C5 | C9 | H9 | 180.0° | 179.1° |
| C5 | C3 | C8 | O7 | 172.3° | 179.5° |
| C5 | C3 | C8 | C2 | 0.5° | 0.5° |
| C3 | C5 | C9 | C4 | 0.3° | 0.6° |
| C3 | C5 | C9 | C12 | 178.6° | 180.0° |
| C8 | C3 | C5 | C9 | 0.1° | 0.8° |
| C8 | C3 | C5 | H9 | 179.9° | 180.0° |
| C3 | C8 | O7 | C2 | 172.8° | 180.0° |
| C3 | C8 | O7 | P1 | 67.3° | 90.0° |
| H7 | C3 | C5 | C9 | 179.8° | 180.0° |
| H7 | C3 | C5 | H9 | 0.1° | 0.9° |
| H7 | C3 | C8 | O7 | 7.7° | 0.3° |
| H7 | C3 | C8 | C2 | 179.5° | 179.7° |
| H8 | C4 | C9 | C5 | 179.7° | 180.0° |
| H8 | C4 | C2 | C8 | 179.9° | 179.7° |
| H8 | C4 | C9 | C12 | 1.4° | 0.5° |
| C5 | C9 | C4 | C12 | 178.9° | 179.4° |
| C5 | C9 | C12 | C10 | 66.4° | 120.0° |
| C5 | C9 | C12 | C11 | 133.5° | 171.4° |
| C5 | C9 | C12 | H12 | 79.9° | 25.7° |
| H9 | C5 | C9 | C4 | 179.7° | 179.7° |
| H9 | C5 | C9 | C12 | 1.4° | 0.9° |
| C1 | N | C6 | H2 | 180.0° | 180.0° |
| C1 | N | C6 | O2 | 1.1° | 0.0° |
| C1 | N | C6 | C10 | 178.0° | 180.0° |
| N | C6 | O2 | C10 | 179.1° | 180.0° |
| N | C6 | C10 | C11 | 178.5° | 111.4° |
| N | C6 | C10 | H10 | 32.3° | 34.3° |
| N | C6 | C10 | C12 | 113.8° | 180.0° |
| H2 | N | C6 | O2 | 178.9° | 180.0° |
| H2 | N | C6 | C10 | 2.0° | 0.0° |
| C8 | O7 | P1 | O6 | 55.2° | 175.0° |
| P1 | O7 | C8 | C2 | 119.9° | 90.0° |
| O2 | C6 | C10 | C11 | 0.7° | 68.6° |
| O2 | C6 | C10 | H10 | 146.9° | 145.7° |
| O2 | C6 | C10 | C12 | 67.0° | 0.0° |
| OXT | C | C11 | C10 | 157.2° | 111.4° |
| OXT | C | C11 | H11 | 10.5° | 34.3° |
| OXT | C | C11 | C12 | 135.4° | 180.0° |
| C8 | C2 | C4 | C9 | 0.1° | 0.3° |
| C4 | C9 | C12 | C10 | 114.8° | 59.4° |
| C4 | C9 | C12 | C11 | 47.7° | 9.2° |
| C4 | C9 | C12 | H12 | 99.0° | 154.9° |
| C9 | C12 | C10 | C6 | 1.4° | 0.0° |
| C9 | C12 | C11 | C10 | 107.2° | 107.5° |
| C9 | C12 | C10 | H10 | 129.6° | 145.0° |
| C9 | C12 | C11 | C | 148.8° | 145.0° |
| C9 | C12 | C11 | H11 | 19.8° | 0.0° |
| C9 | C12 | C10 | H12 | 129.0° | 145.0° |
| C9 | C12 | C11 | H12 | 128.3° | 145.0° |
| C6 | C10 | C11 | H10 | 128.0° | 145.0° |
| C6 | C10 | C11 | C12 | 106.9° | 107.5° |
| C6 | C10 | H10 | C12 | 135.1° | 145.7° |
| C6 | C10 | C11 | C | 144.9° | 145.0° |
| C6 | C10 | C11 | H11 | 17.0° | 0.0° |
| C6 | C10 | C12 | H12 | 127.7° | 145.0° |
| C11 | C10 | H10 | C12 | 90.2° | 68.6° |
| C10 | C11 | C | H11 | 146.7° | 145.7° |
| C10 | C11 | C | C12 | 67.4° | 68.6° |
| C10 | C11 | H11 | C12 | 90.3° | 68.6° |
| C11 | C10 | C12 | H12 | 126.3° | 107.5° |
| H10 | C10 | C11 | C | 16.9° | 0.0° |
| H10 | C10 | C11 | H11 | 111.0° | 145.0° |
| H10 | C10 | C12 | H12 | 0.6° | 0.0° |
| C | C11 | H11 | C12 | 135.9° | 145.7° |
| C | C11 | C12 | H12 | 20.5° | 0.0° |
| H11 | C11 | C12 | H12 | 108.5° | 145.0° |
