A1BBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.39Å | 1.45Å | |
| C6 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | N01 | sing | 1.47Å | 1.46Å | |
| C12 | N01 | sing | 1.49Å | 1.35Å | |
| C12 | C01 | sing | 1.54Å | 1.68Å | |
| N01 | C04 | sing | 1.49Å | 1.51Å | |
| C04 | C02 | sing | 1.54Å | 1.64Å | |
| C01 | C02 | sing | 1.54Å | 1.30Å | |
| C01 | O01 | sing | 1.43Å | 1.45Å | |
| O05 | P01 | doub | 1.48Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.59Å | |
| C03 | O02 | sing | 1.43Å | 1.42Å | |
| O02 | P01 | sing | 1.61Å | 1.65Å | |
| P01 | O03 | sing | 1.61Å | 1.52Å | |
| P01 | O04 | sing | 1.61Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O03 | H18 | sing | 0.97Å | 0.95Å | |
| O04 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.8° | 120.7° |
| N6 | C6 | C5 | 120.4° | 120.7° |
| C6 | N6 | H14 | 109.5° | 120.1° |
| C6 | N6 | H15 | 109.5° | 120.0° |
| N1 | C6 | C5 | 118.7° | 118.6° |
| C6 | N1 | C2 | 121.3° | 121.4° |
| C6 | C5 | N7 | 132.1° | 134.6° |
| C6 | C5 | C4 | 118.3° | 118.1° |
| C5 | N7 | C8 | 109.5° | 109.8° |
| N7 | C5 | C4 | 109.6° | 107.3° |
| C5 | N7 | H16 | 125.3° | 125.1° |
| N7 | C8 | C9 | 109.3° | 109.9° |
| N7 | C8 | H12 | 125.3° | 125.1° |
| C8 | N7 | H16 | 125.2° | 125.1° |
| N1 | C2 | N3 | 122.0° | 122.3° |
| N1 | C2 | H1 | 119.0° | 118.8° |
| C5 | C4 | C9 | 105.7° | 106.0° |
| C5 | C4 | N3 | 120.1° | 119.1° |
| C8 | C9 | C4 | 105.9° | 107.1° |
| C8 | C9 | C05 | 125.8° | 126.4° |
| C9 | C8 | H12 | 125.3° | 125.1° |
| C2 | N3 | C4 | 119.5° | 120.5° |
| N3 | C2 | H1 | 119.0° | 118.8° |
| C9 | C4 | N3 | 134.3° | 134.9° |
| C4 | C9 | C05 | 128.1° | 126.5° |
| C9 | C05 | N01 | 117.5° | 109.5° |
| C9 | C05 | H8 | 107.4° | 109.5° |
| C9 | C05 | H9 | 107.4° | 109.5° |
| C05 | N01 | C12 | 113.9° | 111.0° |
| C05 | N01 | C04 | 109.5° | 111.0° |
| N01 | C05 | H8 | 107.4° | 109.5° |
| N01 | C05 | H9 | 107.5° | 109.4° |
| N01 | C12 | C01 | 104.4° | 104.6° |
| C12 | N01 | C04 | 105.9° | 104.2° |
| N01 | C12 | H10 | 110.7° | 110.4° |
| N01 | C12 | H11 | 110.7° | 110.4° |
| C12 | C01 | C02 | 106.0° | 105.0° |
| C12 | C01 | O01 | 106.6° | 110.3° |
| C12 | C01 | H2 | 107.9° | 110.4° |
| C01 | C12 | H10 | 110.7° | 110.4° |
| C01 | C12 | H11 | 110.7° | 110.4° |
| N01 | C04 | C02 | 97.8° | 104.6° |
| N01 | C04 | H6 | 112.3° | 110.4° |
| N01 | C04 | H7 | 112.3° | 110.5° |
| C04 | C02 | C01 | 105.5° | 105.1° |
| C04 | C02 | C03 | 108.2° | 110.3° |
| C04 | C02 | H3 | 108.0° | 110.4° |
| C02 | C04 | H6 | 112.3° | 110.4° |
| C02 | C04 | H7 | 112.3° | 110.4° |
| C02 | C01 | O01 | 111.7° | 110.3° |
| C01 | C02 | C03 | 113.3° | 110.3° |
| C02 | C01 | H2 | 113.4° | 110.4° |
| C01 | C02 | H3 | 112.9° | 110.3° |
| O01 | C01 | H2 | 110.8° | 110.3° |
| C01 | O01 | H17 | 109.5° | 114.0° |
| O05 | P01 | O02 | 106.8° | 109.4° |
| O05 | P01 | O03 | 110.8° | 109.5° |
| O05 | P01 | O04 | 112.6° | 109.5° |
| C02 | C03 | O02 | 107.1° | 109.4° |
| C03 | C02 | H3 | 108.6° | 110.3° |
| C02 | C03 | H4 | 110.1° | 109.5° |
| C02 | C03 | H5 | 110.1° | 109.5° |
| C03 | O02 | P01 | 118.3° | 123.0° |
| O02 | C03 | H4 | 110.0° | 109.4° |
| O02 | C03 | H5 | 110.1° | 109.5° |
| O02 | P01 | O03 | 106.6° | 109.4° |
| O02 | P01 | O04 | 107.3° | 109.5° |
| O03 | P01 | O04 | 112.2° | 109.5° |
| P01 | O03 | H18 | 109.5° | 114.0° |
| P01 | O04 | H19 | 109.5° | 114.0° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 110.4° |
| H8 | C05 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 110.4° |
| H14 | N6 | H15 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 176.5° | 179.5° |
| N6 | C6 | C5 | N7 | 2.5° | 0.4° |
| N6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N6 | C6 | C5 | C4 | 179.7° | 179.8° |
| C6 | N6 | H14 | H15 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.0° | 179.9° |
| N1 | C6 | C5 | C4 | 3.2° | 0.7° |
| C6 | N1 | C2 | N3 | 1.9° | 0.0° |
| C6 | N1 | C2 | H1 | 178.1° | 179.7° |
| N1 | C6 | N6 | H14 | 0.0° | 0.0° |
| N1 | C6 | N6 | H15 | 120.0° | 180.0° |
| C6 | C5 | N7 | C4 | 178.0° | 179.5° |
| C6 | C5 | N7 | C8 | 178.8° | 179.4° |
| C5 | C6 | N1 | C2 | 3.5° | 0.5° |
| C6 | C5 | C4 | C9 | 178.1° | 179.5° |
| C6 | C5 | C4 | N3 | 1.4° | 0.4° |
| C5 | C6 | N6 | H14 | 176.5° | 179.5° |
| C5 | C6 | N6 | H15 | 63.5° | 0.5° |
| C6 | C5 | N7 | H16 | 1.2° | 0.6° |
| C5 | N7 | C8 | H16 | 180.0° | 180.0° |
| C5 | N7 | C8 | C9 | 1.5° | 0.0° |
| N7 | C5 | C4 | C9 | 0.2° | 0.0° |
| N7 | C5 | C4 | N3 | 179.7° | 180.0° |
| C5 | N7 | C8 | H12 | 178.5° | 180.0° |
| C8 | N7 | C5 | C4 | 0.8° | 0.0° |
| N7 | C8 | C9 | H12 | 180.0° | 180.0° |
| N7 | C8 | C9 | C4 | 1.5° | 0.0° |
| N7 | C8 | C9 | C05 | 176.4° | 180.0° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.0° | 0.3° |
| C5 | C4 | C9 | C8 | 1.0° | 0.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C9 | N3 | 179.4° | 180.0° |
| C5 | C4 | C9 | C05 | 175.7° | 180.0° |
| C4 | C5 | N7 | H16 | 179.2° | 180.0° |
| C8 | C9 | C4 | C05 | 174.7° | 180.0° |
| C8 | C9 | C4 | N3 | 179.6° | 180.0° |
| C8 | C9 | C05 | N01 | 91.4° | 100.0° |
| C8 | C9 | C05 | H8 | 147.5° | 20.0° |
| C8 | C9 | C05 | H9 | 29.8° | 140.0° |
| C9 | C8 | N7 | H16 | 178.5° | 180.0° |
| C2 | N3 | C4 | C9 | 179.5° | 180.0° |
| C4 | C9 | C05 | N01 | 94.9° | 80.0° |
| C4 | C9 | C05 | H8 | 26.3° | 160.0° |
| C4 | C9 | C05 | H9 | 144.0° | 40.0° |
| C4 | C9 | C8 | H12 | 178.5° | 180.0° |
| N3 | C4 | C9 | C05 | 4.9° | 0.0° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| C9 | C05 | N01 | H8 | 121.1° | 120.1° |
| C9 | C05 | N01 | H9 | 121.1° | 120.0° |
| C9 | C05 | N01 | C12 | 44.6° | 69.9° |
| C9 | C05 | N01 | C04 | 73.7° | 174.7° |
| C9 | C05 | H8 | H9 | 116.4° | 120.1° |
| C05 | C9 | C8 | H12 | 3.6° | 0.0° |
| C05 | N01 | C12 | C04 | 120.4° | 119.6° |
| C05 | N01 | C12 | C01 | 152.9° | 159.0° |
| C05 | N01 | C04 | C02 | 167.2° | 159.0° |
| C05 | N01 | C04 | H6 | 49.1° | 82.2° |
| C05 | N01 | C04 | H7 | 74.8° | 40.2° |
| N01 | C05 | H8 | H9 | 116.4° | 119.9° |
| C05 | N01 | C12 | H10 | 87.9° | 40.3° |
| C05 | N01 | C12 | H11 | 33.8° | 82.2° |
| N01 | C12 | C01 | H10 | 119.2° | 118.8° |
| N01 | C12 | C01 | H11 | 119.2° | 118.8° |
| C12 | N01 | C04 | C02 | 44.0° | 39.5° |
| N01 | C12 | C01 | C02 | 5.5° | 23.8° |
| N01 | C12 | C01 | O01 | 113.7° | 95.0° |
| N01 | C12 | C01 | H2 | 127.2° | 142.8° |
| C12 | N01 | C04 | H6 | 74.0° | 158.2° |
| C12 | N01 | C04 | H7 | 162.1° | 79.3° |
| C12 | N01 | C05 | H8 | 165.8° | 50.2° |
| C12 | N01 | C05 | H9 | 76.5° | 170.1° |
| N01 | C12 | H10 | H11 | 122.4° | 122.4° |
| C01 | C12 | N01 | C04 | 32.6° | 39.5° |
| C12 | C01 | C02 | C04 | 21.9° | 0.0° |
| C12 | C01 | C02 | O01 | 115.8° | 118.8° |
| C12 | C01 | C02 | H2 | 118.2° | 119.0° |
| C12 | C01 | O01 | H2 | 117.1° | 122.2° |
| C12 | C01 | C02 | C03 | 140.1° | 118.9° |
| C12 | C01 | C02 | H3 | 95.9° | 119.0° |
| C01 | C12 | H10 | H11 | 122.3° | 122.4° |
| C12 | C01 | O01 | H17 | 180.0° | 64.4° |
| N01 | C04 | C02 | H6 | 118.1° | 118.7° |
| N01 | C04 | C02 | H7 | 118.0° | 118.8° |
| N01 | C04 | C02 | C01 | 40.3° | 23.9° |
| N01 | C04 | C02 | C03 | 161.9° | 142.8° |
| N01 | C04 | C02 | H3 | 80.7° | 95.1° |
| N01 | C04 | H6 | H7 | 125.5° | 122.4° |
| C04 | N01 | C05 | H8 | 47.5° | 65.2° |
| C04 | N01 | C05 | H9 | 165.2° | 54.7° |
| C04 | N01 | C12 | H10 | 151.8° | 79.3° |
| C04 | N01 | C12 | H11 | 86.6° | 158.3° |
| C04 | C02 | C01 | C03 | 118.3° | 118.9° |
| C04 | C02 | C01 | H3 | 117.8° | 119.0° |
| C04 | C02 | C01 | O01 | 137.6° | 118.9° |
| C04 | C02 | C03 | H3 | 117.0° | 122.2° |
| C04 | C02 | C03 | O02 | 61.0° | 69.3° |
| C04 | C02 | C01 | H2 | 96.3° | 119.0° |
| C04 | C02 | C03 | H4 | 179.4° | 170.7° |
| C04 | C02 | C03 | H5 | 58.6° | 50.6° |
| C02 | C04 | H6 | H7 | 125.5° | 122.4° |
| C02 | C01 | O01 | H2 | 127.5° | 122.2° |
| C01 | C02 | C03 | H3 | 126.3° | 122.1° |
| C01 | C02 | C03 | O02 | 177.7° | 175.0° |
| C01 | C02 | C03 | H4 | 62.7° | 55.1° |
| C01 | C02 | C03 | H5 | 58.0° | 65.0° |
| C01 | C02 | C04 | H6 | 77.7° | 142.6° |
| C01 | C02 | C04 | H7 | 158.4° | 95.0° |
| C02 | C01 | C12 | H10 | 124.7° | 95.0° |
| C02 | C01 | C12 | H11 | 113.7° | 142.6° |
| C02 | C01 | O01 | H17 | 64.6° | 180.0° |
| O01 | C01 | C02 | C03 | 104.1° | 122.2° |
| O01 | C01 | C02 | H3 | 19.9° | 0.1° |
| O01 | C01 | C12 | H10 | 5.5° | 146.2° |
| O01 | C01 | C12 | H11 | 127.1° | 23.8° |
| O05 | P01 | O02 | C03 | 67.2° | 55.0° |
| O05 | P01 | O02 | O03 | 118.6° | 120.0° |
| O05 | P01 | O02 | O04 | 121.0° | 120.0° |
| O05 | P01 | O03 | O04 | 126.9° | 120.0° |
| O05 | P01 | O03 | H18 | 0.0° | 60.0° |
| O05 | P01 | O04 | H19 | 0.0° | 180.0° |
| C02 | C03 | O02 | H4 | 119.6° | 120.0° |
| C02 | C03 | O02 | H5 | 119.6° | 120.0° |
| C02 | C03 | O02 | P01 | 154.2° | 180.0° |
| C03 | C02 | C01 | H2 | 22.0° | 0.1° |
| C02 | C03 | H4 | H5 | 121.1° | 120.1° |
| C03 | C02 | C04 | H6 | 43.8° | 98.5° |
| C03 | C02 | C04 | H7 | 80.1° | 23.9° |
| C03 | O02 | P01 | O03 | 51.4° | 175.0° |
| C03 | O02 | P01 | O04 | 171.8° | 65.0° |
| O02 | C03 | C02 | H3 | 56.0° | 52.9° |
| O02 | C03 | H4 | H5 | 121.1° | 120.0° |
| O02 | P01 | O03 | O04 | 117.3° | 120.0° |
| P01 | O02 | C03 | H4 | 86.2° | 60.0° |
| P01 | O02 | C03 | H5 | 34.6° | 60.0° |
| O02 | P01 | O03 | H18 | 115.9° | 180.0° |
| O02 | P01 | O04 | H19 | 117.3° | 60.0° |
| O03 | P01 | O04 | H19 | 125.9° | 59.9° |
| O04 | P01 | O03 | H18 | 126.9° | 60.0° |
| H2 | C01 | C02 | H3 | 145.9° | 122.0° |
| H2 | C01 | C12 | H10 | 113.6° | 24.0° |
| H2 | C01 | C12 | H11 | 8.0° | 98.4° |
| H2 | C01 | O01 | H17 | 62.9° | 57.8° |
| H3 | C02 | C03 | H4 | 63.6° | 67.0° |
| H3 | C02 | C03 | H5 | 175.7° | 172.9° |
| H3 | C02 | C04 | H6 | 161.3° | 23.6° |
| H3 | C02 | C04 | H7 | 37.3° | 146.1° |
| H12 | C8 | N7 | H16 | 1.5° | 0.0° |
