A1BD0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O7 | sing | 1.43Å | 1.45Å | |
| O7 | P8 | sing | 1.61Å | 1.62Å | |
| P8 | O9 | doub | 1.48Å | 1.51Å | |
| P8 | O10 | sing | 1.61Å | 1.51Å | |
| P8 | O11 | sing | 1.61Å | 1.51Å | |
| C5 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.40Å | |
| C13 | N14 | doub | 1.30Å | 1.27Å | |
| N14 | N15 | sing | 1.40Å | 1.38Å | |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | N21 | sing | 1.47Å | 1.48Å | |
| C16 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O23 | doub | 1.21Å | 1.25Å | |
| C22 | O24 | sing | 1.34Å | 1.26Å | |
| C12 | C25 | doub | 1.41Å | 1.44Å | Aromatic |
| C25 | O26 | sing | 1.36Å | 1.26Å | |
| C25 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| N21 | H21B | sing | 1.01Å | 1.00Å | |
| N21 | H21A | sing | 1.01Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å | |
| O24 | H3 | sing | 0.97Å | 0.95Å | |
| O26 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 117.3° | 119.5° |
| C1 | C2 | C25 | 121.4° | 119.6° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C2 | C1 | H1C | 109.5° | 109.4° |
| C2 | N3 | C4 | 119.7° | 122.1° |
| N3 | C2 | C25 | 121.2° | 120.9° |
| N3 | C4 | C5 | 124.8° | 121.1° |
| N3 | C4 | H4 | 117.6° | 119.4° |
| C4 | C5 | C6 | 120.3° | 120.5° |
| C4 | C5 | C12 | 117.5° | 119.1° |
| C5 | C4 | H4 | 117.6° | 119.5° |
| C5 | C6 | O7 | 109.2° | 109.5° |
| C6 | C5 | C12 | 122.3° | 120.5° |
| C5 | C6 | H6B | 109.6° | 109.5° |
| C5 | C6 | H6A | 109.6° | 109.5° |
| C6 | O7 | P8 | 118.9° | 123.0° |
| O7 | C6 | H6B | 109.5° | 109.4° |
| O7 | C6 | H6A | 109.6° | 109.5° |
| O7 | P8 | O9 | 105.9° | 109.4° |
| O7 | P8 | O10 | 105.5° | 109.5° |
| O7 | P8 | O11 | 106.1° | 109.5° |
| O9 | P8 | O10 | 113.0° | 109.4° |
| O9 | P8 | O11 | 112.8° | 109.5° |
| O10 | P8 | O11 | 112.7° | 109.5° |
| P8 | O10 | H1 | 109.5° | 113.9° |
| P8 | O11 | H2 | 109.5° | 114.0° |
| C5 | C12 | C13 | 121.7° | 121.0° |
| C5 | C12 | C25 | 119.0° | 118.1° |
| C12 | C13 | N14 | 124.7° | 120.0° |
| C13 | C12 | C25 | 119.2° | 121.0° |
| C12 | C13 | H13 | 117.7° | 120.0° |
| C13 | N14 | N15 | 118.2° | 120.0° |
| N14 | C13 | H13 | 117.6° | 120.0° |
| N14 | N15 | C16 | 119.1° | 120.0° |
| N14 | N15 | H15 | 107.0° | 120.0° |
| N15 | C16 | C17 | 110.6° | 109.5° |
| N15 | C16 | C22 | 110.8° | 109.5° |
| N15 | C16 | H16 | 108.4° | 109.5° |
| C16 | N15 | H15 | 107.0° | 120.0° |
| C16 | C17 | C18 | 114.2° | 109.5° |
| C17 | C16 | C22 | 111.7° | 109.4° |
| C17 | C16 | H16 | 107.6° | 109.4° |
| C16 | C17 | H17B | 108.3° | 109.5° |
| C16 | C17 | H17A | 108.3° | 109.4° |
| C17 | C18 | C19 | 113.1° | 109.5° |
| C18 | C17 | H17B | 108.3° | 109.5° |
| C18 | C17 | H17A | 108.3° | 109.5° |
| C17 | C18 | H18A | 108.5° | 109.5° |
| C17 | C18 | H18B | 108.6° | 109.5° |
| C18 | C19 | C20 | 113.7° | 109.5° |
| C19 | C18 | H18A | 108.6° | 109.5° |
| C19 | C18 | H18B | 108.5° | 109.4° |
| C18 | C19 | H19A | 108.4° | 109.5° |
| C18 | C19 | H19B | 108.4° | 109.4° |
| C19 | C20 | N21 | 112.1° | 109.5° |
| C20 | C19 | H19A | 108.4° | 109.5° |
| C20 | C19 | H19B | 108.4° | 109.5° |
| C19 | C20 | H20B | 108.8° | 109.5° |
| C19 | C20 | H20A | 108.8° | 109.4° |
| N21 | C20 | H20B | 108.8° | 109.5° |
| N21 | C20 | H20A | 108.8° | 109.5° |
| C20 | N21 | H21B | 109.5° | 111.0° |
| C20 | N21 | H21A | 109.5° | 111.0° |
| C16 | C22 | O23 | 117.7° | 119.9° |
| C16 | C22 | O24 | 116.9° | 120.1° |
| C22 | C16 | H16 | 107.5° | 109.5° |
| O23 | C22 | O24 | 125.4° | 120.0° |
| C22 | O24 | H3 | 109.5° | 117.0° |
| C12 | C25 | O26 | 122.0° | 120.6° |
| C12 | C25 | C2 | 117.7° | 118.9° |
| O26 | C25 | C2 | 120.3° | 120.5° |
| C25 | O26 | H5 | 109.5° | 113.9° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H17B | C17 | H17A | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H20B | C20 | H20A | 109.4° | 109.5° |
| H6B | C6 | H6A | 109.4° | 109.4° |
| H21B | N21 | H21A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C25 | 179.7° | 179.9° |
| C1 | C2 | N3 | C4 | 179.7° | 179.7° |
| C1 | C2 | C25 | C12 | 179.6° | 180.0° |
| C1 | C2 | C25 | O26 | 0.1° | 0.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 119.9° |
| C2 | N3 | C4 | C5 | 0.0° | 0.3° |
| N3 | C2 | C25 | C12 | 0.1° | 0.0° |
| N3 | C2 | C25 | O26 | 179.8° | 180.0° |
| N3 | C2 | C1 | H1A | 0.0° | 90.0° |
| N3 | C2 | C1 | H1B | 120.0° | 150.0° |
| N3 | C2 | C1 | H1C | 120.0° | 30.0° |
| C2 | N3 | C4 | H4 | 180.0° | 179.7° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 179.9° | 180.0° |
| N3 | C4 | C5 | C12 | 0.0° | 0.0° |
| C4 | N3 | C2 | C25 | 0.0° | 0.3° |
| C4 | C5 | C6 | C12 | 179.8° | 180.0° |
| C4 | C5 | C6 | O7 | 98.9° | 0.0° |
| C4 | C5 | C12 | C13 | 178.8° | 180.0° |
| C4 | C5 | C12 | C25 | 0.1° | 0.3° |
| C4 | C5 | C6 | H6B | 21.0° | 120.0° |
| C4 | C5 | C6 | H6A | 141.1° | 120.0° |
| C5 | C6 | O7 | H6B | 120.0° | 120.0° |
| C5 | C6 | O7 | H6A | 120.0° | 120.1° |
| C5 | C6 | O7 | P8 | 146.3° | 180.0° |
| C6 | C5 | C12 | C13 | 1.0° | 0.0° |
| C6 | C5 | C12 | C25 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 0.2° | 0.0° |
| C5 | C6 | H6B | H6A | 120.1° | 120.0° |
| C6 | O7 | P8 | O9 | 49.9° | 55.0° |
| C6 | O7 | P8 | O10 | 70.2° | 64.9° |
| C6 | O7 | P8 | O11 | 170.0° | 175.0° |
| O7 | C6 | C5 | C12 | 81.2° | 180.0° |
| O7 | C6 | H6B | H6A | 120.1° | 120.0° |
| O7 | P8 | O9 | O10 | 115.0° | 120.0° |
| O7 | P8 | O9 | O11 | 115.6° | 120.0° |
| O7 | P8 | O10 | O11 | 115.4° | 120.1° |
| P8 | O7 | C6 | H6B | 93.7° | 60.0° |
| P8 | O7 | C6 | H6A | 26.3° | 59.9° |
| O7 | P8 | O10 | H1 | 115.3° | 60.1° |
| O7 | P8 | O11 | H2 | 115.5° | 180.0° |
| O9 | P8 | O10 | O11 | 129.3° | 120.0° |
| O9 | P8 | O10 | H1 | 0.0° | 180.0° |
| O9 | P8 | O11 | H2 | 0.0° | 60.0° |
| O10 | P8 | O11 | H2 | 129.5° | 60.0° |
| O11 | P8 | O10 | H1 | 129.3° | 60.0° |
| C5 | C12 | C13 | C25 | 178.9° | 179.7° |
| C5 | C12 | C13 | N14 | 170.2° | 179.7° |
| C5 | C12 | C25 | O26 | 179.9° | 179.7° |
| C5 | C12 | C25 | C2 | 0.1° | 0.3° |
| C5 | C12 | C13 | H13 | 9.8° | 0.6° |
| C12 | C5 | C4 | H4 | 180.0° | 180.0° |
| C12 | C5 | C6 | H6B | 158.8° | 60.0° |
| C12 | C5 | C6 | H6A | 38.8° | 60.0° |
| C12 | C13 | N14 | H13 | 180.0° | 179.7° |
| C12 | C13 | N14 | N15 | 165.1° | 179.8° |
| C13 | C12 | C25 | O26 | 1.0° | 0.0° |
| C13 | C12 | C25 | C2 | 178.8° | 180.0° |
| C13 | N14 | N15 | C16 | 68.8° | 180.0° |
| N14 | C13 | C12 | C25 | 10.9° | 0.0° |
| C13 | N14 | N15 | H15 | 169.8° | 0.1° |
| N14 | N15 | C16 | H15 | 121.4° | 179.9° |
| N14 | N15 | C16 | C17 | 177.7° | 150.0° |
| N14 | N15 | C16 | C22 | 57.8° | 90.0° |
| N15 | N14 | C13 | H13 | 14.9° | 0.0° |
| N14 | N15 | C16 | H16 | 59.9° | 30.1° |
| N15 | C16 | C17 | C22 | 124.0° | 120.0° |
| N15 | C16 | C17 | H16 | 118.2° | 120.0° |
| N15 | C16 | C17 | C18 | 39.1° | 65.0° |
| N15 | C16 | C22 | H16 | 118.2° | 120.1° |
| N15 | C16 | C22 | O23 | 60.3° | 0.1° |
| N15 | C16 | C22 | O24 | 119.1° | 180.0° |
| N15 | C16 | C17 | H17B | 81.6° | 175.0° |
| N15 | C16 | C17 | H17A | 159.8° | 55.0° |
| C16 | C17 | C18 | H17B | 120.7° | 120.0° |
| C16 | C17 | C18 | H17A | 120.7° | 120.0° |
| C16 | C17 | C18 | C19 | 177.5° | 180.0° |
| C17 | C16 | C22 | H16 | 117.9° | 119.9° |
| C17 | C16 | C22 | O23 | 63.6° | 120.1° |
| C17 | C16 | C22 | O24 | 117.0° | 60.0° |
| C16 | C17 | H17B | H17A | 117.9° | 120.0° |
| C16 | C17 | C18 | H18A | 62.0° | 60.0° |
| C16 | C17 | C18 | H18B | 56.9° | 60.1° |
| C17 | C16 | N15 | H15 | 60.9° | 30.1° |
| C17 | C18 | C19 | H18A | 120.5° | 120.0° |
| C17 | C18 | C19 | H18B | 120.6° | 120.0° |
| C17 | C18 | C19 | C20 | 169.2° | NaN° |
| C18 | C17 | C16 | C22 | 84.8° | 175.0° |
| C18 | C17 | C16 | H16 | 157.4° | 55.0° |
| C18 | C17 | H17B | H17A | 117.8° | 120.0° |
| C17 | C18 | H18A | H18B | 118.3° | 120.0° |
| C17 | C18 | C19 | H19A | 70.1° | 60.0° |
| C17 | C18 | C19 | H19B | 48.6° | 60.0° |
| C18 | C19 | C20 | H19A | 120.6° | 120.0° |
| C18 | C19 | C20 | H19B | 120.6° | 120.0° |
| C18 | C19 | C20 | N21 | 67.4° | 180.0° |
| C19 | C18 | C17 | H17B | 56.8° | 60.0° |
| C19 | C18 | C17 | H17A | 61.8° | 60.0° |
| C19 | C18 | H18A | H18B | 118.3° | 120.0° |
| C18 | C19 | H19A | H19B | 118.1° | 119.9° |
| C18 | C19 | C20 | H20B | 172.2° | 60.0° |
| C18 | C19 | C20 | H20A | 53.0° | 60.0° |
| C19 | C20 | N21 | H20B | 120.4° | 120.0° |
| C19 | C20 | N21 | H20A | 120.4° | 120.0° |
| C20 | C19 | C18 | H18A | 48.7° | 60.0° |
| C20 | C19 | C18 | H18B | 70.2° | 60.0° |
| C20 | C19 | H19A | H19B | 118.1° | 120.1° |
| C19 | C20 | H20B | H20A | 118.8° | 120.0° |
| C19 | C20 | N21 | H21B | 180.0° | 180.0° |
| C19 | C20 | N21 | H21A | 60.0° | 56.0° |
| N21 | C20 | C19 | H19A | 53.2° | 60.0° |
| N21 | C20 | C19 | H19B | 172.0° | 60.0° |
| N21 | C20 | H20B | H20A | 118.8° | 120.0° |
| C20 | N21 | H21B | H21A | 120.0° | 124.0° |
| C16 | C22 | O23 | O24 | 179.3° | 179.9° |
| C22 | C16 | C17 | H17B | 154.5° | 55.0° |
| C22 | C16 | C17 | H17A | 35.9° | 65.0° |
| C22 | C16 | N15 | H15 | 63.6° | 89.9° |
| C16 | C22 | O24 | H3 | 179.3° | 180.0° |
| O23 | C22 | C16 | H16 | 178.5° | 120.0° |
| O23 | C22 | O24 | H3 | 0.0° | 0.1° |
| O24 | C22 | C16 | H16 | 0.8° | 59.9° |
| C12 | C25 | O26 | C2 | 179.8° | 180.0° |
| C25 | C12 | C13 | H13 | 169.0° | 179.7° |
| C12 | C25 | O26 | H5 | 180.0° | 90.0° |
| C25 | C2 | C1 | H1A | 179.7° | 90.0° |
| C25 | C2 | C1 | H1B | 60.3° | 30.1° |
| C25 | C2 | C1 | H1C | 59.7° | 150.0° |
| C2 | C25 | O26 | H5 | 0.2° | 90.1° |
| H16 | C16 | C17 | H17B | 36.7° | 65.0° |
| H16 | C16 | C17 | H17A | 81.9° | 175.0° |
| H16 | C16 | N15 | H15 | 178.7° | 150.0° |
| H1A | C1 | H1B | H1C | 120.0° | 120.1° |
| H17B | C17 | C18 | H18A | 177.4° | 180.0° |
| H17B | C17 | C18 | H18B | 63.7° | 60.0° |
| H17A | C17 | C18 | H18A | 58.8° | 60.0° |
| H17A | C17 | C18 | H18B | 177.7° | 180.0° |
| H18A | C18 | C19 | H19A | 169.3° | 180.0° |
| H18A | C18 | C19 | H19B | 71.9° | 60.1° |
| H18B | C18 | C19 | H19A | 50.4° | 60.0° |
| H18B | C18 | C19 | H19B | 169.2° | 180.0° |
| H19A | C19 | C20 | H20B | 67.2° | 180.0° |
| H19A | C19 | C20 | H20A | 173.6° | 60.0° |
| H19B | C19 | C20 | H20B | 51.6° | 60.0° |
| H19B | C19 | C20 | H20A | 67.6° | 180.0° |
| H20B | C20 | N21 | H21B | 59.6° | 60.0° |
| H20B | C20 | N21 | H21A | 179.6° | 176.1° |
| H20A | C20 | N21 | H21B | 59.6° | 60.0° |
| H20A | C20 | N21 | H21A | 60.4° | 63.9° |
