A1A6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C9 | sing | 1.38Å | 1.34Å | |
| C9 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| C8 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | N | sing | 1.37Å | 1.39Å | Aromatic |
| O9 | P | doub | 1.48Å | 1.49Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| O7 | P2 | doub | 1.48Å | 1.53Å | |
| P | O2 | sing | 1.61Å | 1.59Å | |
| P | O | sing | 1.61Å | 1.60Å | |
| P | O1 | sing | 1.61Å | 1.55Å | |
| O2 | P1 | sing | 1.61Å | 1.59Å | |
| C6 | C5 | sing | 1.55Å | 1.52Å | |
| C6 | O11 | sing | 1.44Å | 1.42Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| O | C3 | sing | 1.43Å | 1.43Å | |
| P2 | O4 | sing | 1.61Å | 1.60Å | |
| P2 | O6 | sing | 1.61Å | 1.52Å | |
| P2 | O5 | sing | 1.61Å | 1.54Å | |
| O4 | P1 | sing | 1.61Å | 1.59Å | |
| O11 | C2 | sing | 1.44Å | 1.44Å | |
| C4 | C2 | sing | 1.54Å | 1.56Å | |
| C4 | O10 | sing | 1.43Å | 1.43Å | |
| O8 | P1 | doub | 1.48Å | 1.48Å | |
| P1 | O3 | sing | 1.61Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C | trip | 1.17Å | 1.18Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.05Å | 1.06Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| O10 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| O5 | H15 | sing | 0.97Å | 0.95Å | |
| O6 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C9 | N2 | 117.4° | 120.8° |
| N3 | C9 | C10 | 122.8° | 120.8° |
| C9 | N3 | H1 | 109.5° | 120.0° |
| C9 | N3 | H2 | 109.4° | 120.0° |
| N2 | C9 | C10 | 119.8° | 118.3° |
| C9 | N2 | C8 | 116.9° | 121.0° |
| C9 | C10 | C11 | 137.7° | 135.1° |
| C9 | C10 | C7 | 115.4° | 118.7° |
| N2 | C8 | CL | 114.9° | 118.6° |
| N2 | C8 | N1 | 130.4° | 122.7° |
| C11 | C10 | C7 | 106.9° | 106.2° |
| C10 | C11 | C12 | 107.0° | 106.8° |
| C10 | C11 | H8 | 126.5° | 126.6° |
| C10 | C7 | N1 | 126.0° | 118.6° |
| C10 | C7 | N | 108.2° | 107.1° |
| CL | C8 | N1 | 114.6° | 118.7° |
| C8 | N1 | C7 | 111.6° | 120.7° |
| C11 | C12 | N | 109.9° | 109.8° |
| C12 | C11 | H8 | 126.5° | 126.6° |
| C11 | C12 | H9 | 125.1° | 125.1° |
| N1 | C7 | N | 125.8° | 134.3° |
| C7 | N | C12 | 108.0° | 110.0° |
| C7 | N | C6 | 125.9° | 125.0° |
| C12 | N | C6 | 126.1° | 125.0° |
| N | C12 | H9 | 125.1° | 125.1° |
| O9 | P | O2 | 108.8° | 109.4° |
| O9 | P | O | 108.3° | 109.5° |
| O9 | P | O1 | 119.7° | 109.5° |
| N | C6 | C5 | 114.5° | 110.6° |
| N | C6 | O11 | 107.5° | 110.7° |
| N | C6 | H6 | 109.5° | 110.6° |
| O7 | P2 | O4 | 111.1° | 109.5° |
| O7 | P2 | O6 | 112.9° | 109.5° |
| O7 | P2 | O5 | 114.5° | 109.5° |
| O2 | P | O | 108.2° | 109.5° |
| O2 | P | O1 | 107.2° | 109.5° |
| P | O2 | P1 | 134.2° | 134.0° |
| O | P | O1 | 104.1° | 109.5° |
| P | O | C3 | 122.7° | 123.0° |
| P | O1 | H12 | 109.5° | 114.0° |
| O2 | P1 | O4 | 101.9° | 109.5° |
| O2 | P1 | O8 | 112.3° | 109.5° |
| O2 | P1 | O3 | 107.6° | 109.4° |
| C5 | C6 | O11 | 106.6° | 103.5° |
| C6 | C5 | C4 | 101.9° | 102.1° |
| C6 | C5 | H4 | 111.3° | 110.8° |
| C6 | C5 | H5 | 111.3° | 111.0° |
| C5 | C6 | H6 | 108.7° | 110.6° |
| C6 | O11 | C2 | 112.1° | 107.0° |
| O11 | C6 | H6 | 110.0° | 110.6° |
| C5 | C4 | C2 | 102.0° | 104.2° |
| C5 | C4 | O10 | 112.4° | 110.5° |
| C5 | C4 | H3 | 108.9° | 110.7° |
| C4 | C5 | H4 | 111.3° | 110.9° |
| C4 | C5 | H5 | 111.3° | 110.9° |
| O | C3 | C2 | 108.7° | 109.5° |
| O | C3 | H10 | 109.7° | 109.4° |
| O | C3 | H11 | 109.7° | 109.5° |
| O4 | P2 | O6 | 106.6° | 109.5° |
| O4 | P2 | O5 | 108.8° | 109.4° |
| P2 | O4 | P1 | 138.4° | 134.0° |
| O6 | P2 | O5 | 102.4° | 109.5° |
| P2 | O6 | H16 | 109.5° | 114.0° |
| P2 | O5 | H15 | 109.5° | 114.0° |
| O4 | P1 | O8 | 111.1° | 109.5° |
| O4 | P1 | O3 | 107.4° | 109.5° |
| O11 | C2 | C4 | 101.5° | 107.3° |
| O11 | C2 | C3 | 109.8° | 109.9° |
| O11 | C2 | C1 | 106.1° | 110.0° |
| C2 | C4 | O10 | 114.4° | 110.4° |
| C4 | C2 | C3 | 118.1° | 109.9° |
| C4 | C2 | C1 | 112.9° | 109.9° |
| C2 | C4 | H3 | 108.5° | 110.5° |
| O10 | C4 | H3 | 110.2° | 110.4° |
| C4 | O10 | H13 | 109.5° | 114.0° |
| O8 | P1 | O3 | 115.5° | 109.5° |
| P1 | O3 | H14 | 109.5° | 114.0° |
| C3 | C2 | C1 | 107.7° | 109.9° |
| C2 | C3 | H10 | 109.7° | 109.5° |
| C2 | C3 | H11 | 109.7° | 109.5° |
| C2 | C1 | C | 176.7° | 180.0° |
| C1 | C | H7 | 180.0° | 179.9° |
| H1 | N3 | H2 | 109.5° | 120.0° |
| H4 | C5 | H5 | 109.5° | 110.8° |
| H10 | C3 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | N2 | C10 | 179.7° | 179.9° |
| N3 | C9 | N2 | C8 | 179.1° | 180.0° |
| N3 | C9 | C10 | C11 | 0.8° | 0.0° |
| N3 | C9 | C10 | C7 | 179.5° | 180.0° |
| C9 | N3 | H1 | H2 | 120.0° | 179.9° |
| N2 | C9 | C10 | C11 | 178.9° | 179.9° |
| N2 | C9 | C10 | C7 | 0.8° | 0.1° |
| C9 | N2 | C8 | CL | 174.2° | 180.0° |
| C9 | N2 | C8 | N1 | 2.2° | 0.0° |
| N2 | C9 | N3 | H1 | 0.0° | 0.0° |
| N2 | C9 | N3 | H2 | 120.0° | 179.9° |
| C10 | C9 | N2 | C8 | 0.6° | 0.1° |
| C9 | C10 | C11 | C7 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 179.7° | 179.9° |
| C9 | C10 | C7 | N1 | 1.2° | 0.1° |
| C9 | C10 | C7 | N | 179.5° | 180.0° |
| C10 | C9 | N3 | H1 | 179.7° | 179.9° |
| C10 | C9 | N3 | H2 | 59.7° | 0.0° |
| C9 | C10 | C11 | H8 | 0.3° | 0.1° |
| N2 | C8 | CL | N1 | 177.0° | 180.0° |
| N2 | C8 | N1 | C7 | 1.9° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C7 | N1 | 178.6° | 180.0° |
| C11 | C10 | C7 | N | 0.7° | 0.0° |
| C10 | C11 | C12 | N | 0.3° | 0.0° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| C10 | C7 | N1 | C8 | 0.0° | 0.0° |
| C7 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C7 | N1 | N | 179.2° | 180.0° |
| C10 | C7 | N | C12 | 0.5° | 0.0° |
| C10 | C7 | N | C6 | 179.3° | 180.0° |
| C7 | C10 | C11 | H8 | 179.4° | 179.9° |
| CL | C8 | N1 | C7 | 174.6° | 180.0° |
| C8 | N1 | C7 | N | 179.2° | 180.0° |
| C11 | C12 | N | C7 | 0.2° | 0.0° |
| C11 | C12 | N | H9 | 180.0° | 179.9° |
| C11 | C12 | N | C6 | 179.7° | 180.0° |
| N1 | C7 | N | C12 | 178.7° | 180.0° |
| N1 | C7 | N | C6 | 1.4° | 0.0° |
| C7 | N | C12 | C6 | 179.8° | 180.0° |
| C7 | N | C6 | C5 | 73.9° | 85.0° |
| C7 | N | C6 | O11 | 168.0° | 160.9° |
| C7 | N | C6 | H6 | 48.5° | 37.9° |
| C7 | N | C12 | H9 | 179.8° | 180.0° |
| C12 | N | C6 | C5 | 105.9° | 95.0° |
| C12 | N | C6 | O11 | 12.2° | 19.1° |
| C12 | N | C6 | H6 | 131.7° | 142.1° |
| N | C12 | C11 | H8 | 179.7° | 179.9° |
| O9 | P | O2 | O | 117.5° | 120.0° |
| O9 | P | O2 | O1 | 130.8° | 120.0° |
| O9 | P | O | O1 | 128.4° | 120.1° |
| O9 | P | O2 | P1 | 152.3° | 45.0° |
| O9 | P | O | C3 | 179.4° | 55.0° |
| O9 | P | O1 | H12 | 0.0° | 180.0° |
| N | C6 | C5 | O11 | 118.7° | 118.6° |
| N | C6 | C5 | H6 | 122.8° | 122.9° |
| N | C6 | O11 | H6 | 119.2° | 123.0° |
| N | C6 | C5 | C4 | 94.1° | 155.5° |
| N | C6 | O11 | C2 | 122.7° | 158.6° |
| N | C6 | C5 | H4 | 147.2° | 37.4° |
| N | C6 | C5 | H5 | 24.7° | 86.2° |
| C6 | N | C12 | H9 | 0.4° | 0.0° |
| O7 | P2 | O4 | O6 | 123.3° | 120.1° |
| O7 | P2 | O4 | O5 | 126.9° | 120.0° |
| O7 | P2 | O6 | O5 | 123.6° | 120.0° |
| O7 | P2 | O4 | P1 | 112.8° | 45.0° |
| O7 | P2 | O5 | H15 | 0.0° | 60.0° |
| O7 | P2 | O6 | H16 | 0.0° | 180.0° |
| O2 | P | O | O1 | 113.7° | 120.0° |
| O2 | P | O | C3 | 62.7° | 175.0° |
| P | O2 | P1 | O4 | 99.2° | 165.0° |
| P | O2 | P1 | O8 | 141.8° | 44.9° |
| P | O2 | P1 | O3 | 13.7° | 75.1° |
| O2 | P | O1 | H12 | 124.4° | 60.0° |
| O | P | O2 | P1 | 90.2° | 165.0° |
| P | O | C3 | C2 | 122.0° | 180.0° |
| P | O | C3 | H10 | 2.1° | 60.0° |
| P | O | C3 | H11 | 118.1° | 60.0° |
| O | P | O1 | H12 | 121.1° | 59.9° |
| O1 | P | O2 | P1 | 21.5° | 74.9° |
| O1 | P | O | C3 | 51.0° | 65.0° |
| O2 | P1 | O4 | P2 | 66.6° | 160.0° |
| O2 | P1 | O4 | O8 | 119.9° | 120.0° |
| O2 | P1 | O4 | O3 | 113.0° | 120.0° |
| O2 | P1 | O8 | O3 | 123.9° | 120.0° |
| O2 | P1 | O3 | H14 | 126.3° | 60.0° |
| C5 | C6 | O11 | H6 | 117.6° | 118.4° |
| C6 | C5 | C4 | H4 | 118.8° | 118.1° |
| C6 | C5 | C4 | H5 | 118.8° | 118.3° |
| C5 | C6 | O11 | C2 | 0.4° | 40.0° |
| C6 | C5 | C4 | C2 | 37.8° | 20.8° |
| C6 | C5 | C4 | O10 | 160.8° | 97.8° |
| C6 | C5 | C4 | H3 | 76.8° | 139.6° |
| C6 | C5 | H4 | H5 | 123.5° | 123.6° |
| O11 | C6 | C5 | C4 | 24.6° | 37.0° |
| C6 | O11 | C2 | C4 | 23.5° | 26.5° |
| C6 | O11 | C2 | C3 | 149.2° | 145.9° |
| C6 | O11 | C2 | C1 | 94.6° | 93.0° |
| O11 | C6 | C5 | H4 | 94.2° | 81.2° |
| O11 | C6 | C5 | H5 | 143.4° | 155.2° |
| C5 | C4 | C2 | O11 | 37.6° | 2.0° |
| C5 | C4 | C2 | O10 | 121.6° | 118.7° |
| C5 | C4 | C2 | H3 | 114.9° | 118.9° |
| C5 | C4 | O10 | H3 | 121.6° | 122.7° |
| C5 | C4 | C2 | C3 | 157.6° | 121.4° |
| C5 | C4 | C2 | C1 | 75.5° | 117.5° |
| C4 | C5 | H4 | H5 | 123.5° | 123.7° |
| C4 | C5 | C6 | H6 | 143.1° | 81.5° |
| C5 | C4 | O10 | H13 | 136.2° | 65.3° |
| O | C3 | C2 | O11 | 56.5° | 67.2° |
| O | C3 | C2 | C4 | 59.1° | 175.0° |
| O | C3 | C2 | H10 | 119.9° | 120.0° |
| O | C3 | C2 | H11 | 119.9° | 120.0° |
| O | C3 | C2 | C1 | 171.6° | 54.0° |
| O | C3 | H10 | H11 | 120.4° | 120.0° |
| O4 | P2 | O6 | O5 | 114.2° | 120.0° |
| P2 | O4 | P1 | O8 | 173.6° | 40.0° |
| P2 | O4 | P1 | O3 | 46.4° | 80.0° |
| O4 | P2 | O5 | H15 | 125.0° | 179.9° |
| O4 | P2 | O6 | H16 | 122.3° | 59.9° |
| O6 | P2 | O4 | P1 | 123.8° | 75.0° |
| O6 | P2 | O5 | H15 | 122.5° | 60.1° |
| O5 | P2 | O4 | P1 | 14.1° | 165.0° |
| O5 | P2 | O6 | H16 | 123.6° | 60.0° |
| O4 | P1 | O8 | O3 | 122.6° | 120.0° |
| O4 | P1 | O3 | H14 | 124.6° | 60.0° |
| O11 | C2 | C4 | C3 | 120.1° | 119.4° |
| O11 | C2 | C4 | C1 | 113.1° | 119.5° |
| O11 | C2 | C4 | O10 | 159.2° | 120.7° |
| O11 | C2 | C3 | C1 | 115.1° | 121.2° |
| O11 | C2 | C1 | C | 103.4° | 113.9° |
| O11 | C2 | C4 | H3 | 77.3° | 116.8° |
| C2 | O11 | C6 | H6 | 118.1° | 78.4° |
| O11 | C2 | C3 | H10 | 176.4° | 52.8° |
| O11 | C2 | C3 | H11 | 63.4° | 172.8° |
| C2 | C4 | O10 | H3 | 122.6° | 122.5° |
| C4 | C2 | C3 | C1 | 129.3° | 121.1° |
| C4 | C2 | C1 | C | 146.4° | 128.2° |
| C2 | C4 | C5 | H4 | 81.0° | 97.3° |
| C2 | C4 | C5 | H5 | 156.5° | 139.1° |
| C4 | C2 | C3 | H10 | 60.7° | 65.0° |
| C4 | C2 | C3 | H11 | 179.0° | 55.1° |
| C2 | C4 | O10 | H13 | 108.1° | 179.9° |
| O10 | C4 | C2 | C3 | 80.8° | 119.9° |
| O10 | C4 | C2 | C1 | 46.1° | 1.2° |
| O10 | C4 | C5 | H4 | 42.0° | 144.1° |
| O10 | C4 | C5 | H5 | 80.4° | 20.5° |
| O8 | P1 | O3 | H14 | 0.0° | 180.0° |
| C3 | C2 | C1 | C | 14.2° | 7.2° |
| C3 | C2 | C4 | H3 | 42.8° | 2.6° |
| C2 | C3 | H10 | H11 | 120.4° | 120.0° |
| C1 | C2 | C4 | H3 | 169.6° | 123.6° |
| C2 | C1 | C | H7 | 84.7° | 147.5° |
| C1 | C2 | C3 | H10 | 68.5° | 173.9° |
| C1 | C2 | C3 | H11 | 51.7° | 66.0° |
| H3 | C4 | C5 | H4 | 164.4° | 21.5° |
| H3 | C4 | C5 | H5 | 41.9° | 102.1° |
| H3 | C4 | O10 | H13 | 14.6° | 57.5° |
| H4 | C5 | C6 | H6 | 24.4° | 160.3° |
| H5 | C5 | C6 | H6 | 98.1° | 36.7° |
| H8 | C11 | C12 | H9 | 0.2° | 0.2° |
