A1BD1
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 | 1.46Å | |
| O7 | P8 | sing | 1.61Å | 1.62Å | |
| P8 | O9 | doub | 1.48Å | 1.51Å | |
| P8 | O10 | sing | 1.61Å | 1.52Å | |
| 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 | 1.26Å | |
| N14 | N15 | sing | 1.40Å | 1.37Å | |
| N15 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | N21 | sing | 1.47Å | 1.49Å | |
| 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 | 1.43Å | Aromatic |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | 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 | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | 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 | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| N21 | H21C | sing | 1.01Å | 1.00Å | |
| N21 | H21B | 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 | 117.1° | 119.5° |
| C1 | C2 | C25 | 121.4° | 119.6° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1C | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | N3 | C4 | 119.6° | 122.1° |
| N3 | C2 | C25 | 121.4° | 120.9° |
| N3 | C4 | C5 | 124.7° | 121.1° |
| N3 | C4 | H4 | 117.6° | 119.4° |
| C4 | C5 | C6 | 120.5° | 120.5° |
| C4 | C5 | C12 | 117.4° | 119.0° |
| C5 | C4 | H4 | 117.6° | 119.5° |
| C5 | C6 | O7 | 112.8° | 109.5° |
| C6 | C5 | C12 | 122.1° | 120.5° |
| C5 | C6 | H6B | 108.6° | 109.5° |
| C5 | C6 | H6A | 108.6° | 109.4° |
| C6 | O7 | P8 | 120.4° | 123.0° |
| O7 | C6 | H6B | 108.6° | 109.5° |
| O7 | C6 | H6A | 108.6° | 109.5° |
| O7 | P8 | O9 | 105.7° | 109.5° |
| O7 | P8 | O10 | 106.6° | 109.5° |
| O7 | P8 | O11 | 104.9° | 109.5° |
| O9 | P8 | O10 | 113.2° | 109.5° |
| O9 | P8 | O11 | 112.9° | 109.5° |
| O10 | P8 | O11 | 112.6° | 109.5° |
| P8 | O10 | H1 | 109.5° | 114.0° |
| P8 | O11 | H2 | 109.5° | 114.0° |
| C5 | C12 | C13 | 120.3° | 121.0° |
| C5 | C12 | C25 | 119.6° | 118.1° |
| C12 | C13 | N14 | 120.4° | 120.0° |
| C13 | C12 | C25 | 120.1° | 120.9° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | N14 | N15 | 124.3° | 120.0° |
| N14 | C13 | H13 | 119.8° | 120.0° |
| N14 | N15 | C16 | 118.6° | 120.0° |
| N14 | N15 | H15 | 107.1° | 120.0° |
| N15 | C16 | C17 | 110.2° | 109.5° |
| N15 | C16 | C22 | 110.7° | 109.4° |
| N15 | C16 | H16 | 108.8° | 109.4° |
| C16 | N15 | H15 | 107.2° | 120.0° |
| C16 | C17 | C18 | 113.2° | 109.5° |
| C17 | C16 | C22 | 111.0° | 109.5° |
| C17 | C16 | H16 | 108.1° | 109.5° |
| C16 | C17 | H17B | 108.5° | 109.5° |
| C16 | C17 | H17A | 108.5° | 109.5° |
| C17 | C18 | C19 | 114.9° | 109.5° |
| C18 | C17 | H17B | 108.5° | 109.5° |
| C18 | C17 | H17A | 108.5° | 109.4° |
| C17 | C18 | H18B | 108.1° | 109.5° |
| C17 | C18 | H18A | 108.1° | 109.4° |
| C18 | C19 | C20 | 113.0° | 109.4° |
| C19 | C18 | H18B | 108.1° | 109.5° |
| C19 | C18 | H18A | 108.1° | 109.5° |
| C18 | C19 | H19A | 108.6° | 109.4° |
| C18 | C19 | H19B | 108.6° | 109.5° |
| C19 | C20 | N21 | 111.7° | 109.4° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| C20 | C19 | H19B | 108.6° | 109.5° |
| C19 | C20 | H20B | 108.9° | 109.5° |
| C19 | C20 | H20A | 108.9° | 109.5° |
| N21 | C20 | H20B | 108.9° | 109.5° |
| N21 | C20 | H20A | 108.9° | 109.4° |
| C20 | N21 | H21C | 109.5° | 111.0° |
| C20 | N21 | H21B | 109.5° | 111.0° |
| C16 | C22 | O23 | 117.5° | 120.0° |
| C16 | C22 | O24 | 117.2° | 120.0° |
| C22 | C16 | H16 | 107.9° | 109.5° |
| O23 | C22 | O24 | 125.3° | 120.0° |
| C22 | O24 | H3 | 109.5° | 117.0° |
| C12 | C25 | O26 | 122.1° | 120.6° |
| C12 | C25 | C2 | 117.3° | 118.8° |
| O26 | C25 | C2 | 120.6° | 120.6° |
| C25 | O26 | H5 | 109.5° | 114.0° |
| H1A | C1 | H1C | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H6B | C6 | H6A | 109.4° | 109.4° |
| H17B | C17 | H17A | 109.5° | 109.5° |
| H18B | C18 | H18A | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.5° |
| H21C | N21 | H21B | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C25 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C25 | C12 | 180.0° | 180.0° |
| C1 | C2 | C25 | O26 | 0.1° | 0.0° |
| C2 | C1 | H1A | H1C | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.3° |
| N3 | C2 | C25 | C12 | 0.1° | 0.0° |
| N3 | C2 | C25 | O26 | 180.0° | 180.0° |
| N3 | C2 | C1 | H1A | 0.0° | 90.0° |
| N3 | C2 | C1 | H1C | 120.0° | 150.0° |
| N3 | C2 | C1 | H1B | 120.0° | 30.0° |
| C2 | N3 | C4 | H4 | 179.9° | 179.7° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 180.0° | 180.0° |
| N3 | C4 | C5 | C12 | 0.1° | 0.0° |
| C4 | N3 | C2 | C25 | 0.1° | 0.3° |
| C4 | C5 | C6 | C12 | 179.8° | 180.0° |
| C4 | C5 | C6 | O7 | 100.1° | 0.1° |
| C4 | C5 | C12 | C13 | 180.0° | 180.0° |
| C4 | C5 | C12 | C25 | 0.1° | 0.3° |
| C4 | C5 | C6 | H6B | 20.4° | 120.0° |
| C4 | C5 | C6 | H6A | 139.4° | 120.1° |
| C5 | C6 | O7 | H6B | 120.5° | 120.0° |
| C5 | C6 | O7 | H6A | 120.5° | 120.0° |
| C5 | C6 | O7 | P8 | 151.2° | 180.0° |
| C6 | C5 | C12 | C13 | 0.2° | 0.0° |
| C6 | C5 | C12 | C25 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 0.0° | 0.1° |
| C5 | C6 | H6B | H6A | 118.4° | 119.9° |
| C6 | O7 | P8 | O9 | 52.7° | 55.0° |
| C6 | O7 | P8 | O10 | 68.1° | 175.0° |
| C6 | O7 | P8 | O11 | 172.2° | 65.0° |
| O7 | C6 | C5 | C12 | 79.7° | 180.0° |
| O7 | C6 | H6B | H6A | 118.5° | 120.0° |
| O7 | P8 | O9 | O10 | 116.4° | 120.0° |
| O7 | P8 | O9 | O11 | 114.1° | 120.0° |
| O7 | P8 | O10 | O11 | 114.5° | 120.0° |
| P8 | O7 | C6 | H6B | 88.3° | 60.0° |
| P8 | O7 | C6 | H6A | 30.7° | 60.0° |
| O7 | P8 | O10 | H1 | 115.8° | 180.0° |
| O7 | P8 | O11 | H2 | 114.6° | 60.0° |
| O9 | P8 | O10 | O11 | 129.6° | 120.0° |
| O9 | P8 | O10 | H1 | 0.0° | 60.0° |
| O9 | P8 | O11 | H2 | 0.0° | 179.9° |
| O10 | P8 | O11 | H2 | 129.8° | 59.9° |
| O11 | P8 | O10 | H1 | 129.6° | 60.0° |
| C5 | C12 | C13 | C25 | 179.9° | 179.7° |
| C5 | C12 | C13 | N14 | 180.0° | 179.7° |
| C5 | C12 | C25 | O26 | 180.0° | 179.7° |
| C5 | C12 | C25 | C2 | 0.1° | 0.3° |
| C12 | C5 | C4 | H4 | 179.9° | 180.0° |
| C12 | C5 | C6 | H6B | 159.8° | 60.0° |
| C12 | C5 | C6 | H6A | 40.8° | 60.0° |
| C5 | C12 | C13 | H13 | 0.0° | 0.3° |
| C12 | C13 | N14 | H13 | 180.0° | 179.9° |
| C12 | C13 | N14 | N15 | 171.1° | 180.0° |
| C13 | C12 | C25 | O26 | 0.1° | 0.0° |
| C13 | C12 | C25 | C2 | 180.0° | 180.0° |
| C13 | N14 | N15 | C16 | 128.4° | 179.9° |
| N14 | C13 | C12 | C25 | 0.1° | 0.1° |
| C13 | N14 | N15 | H15 | 110.2° | 0.1° |
| N14 | N15 | C16 | H15 | 121.3° | 180.0° |
| N14 | N15 | C16 | C17 | 155.5° | 150.0° |
| N14 | N15 | C16 | C22 | 32.3° | 90.0° |
| N15 | N14 | C13 | H13 | 8.9° | 0.1° |
| N14 | N15 | C16 | H16 | 86.2° | 30.0° |
| N15 | C16 | C17 | C22 | 123.0° | 120.0° |
| N15 | C16 | C17 | H16 | 118.8° | 120.0° |
| N15 | C16 | C17 | C18 | 26.4° | 65.0° |
| N15 | C16 | C22 | H16 | 119.0° | 120.0° |
| N15 | C16 | C22 | O23 | 118.6° | 0.0° |
| N15 | C16 | C22 | O24 | 61.1° | 180.0° |
| N15 | C16 | C17 | H17B | 94.1° | 55.0° |
| N15 | C16 | C17 | H17A | 147.0° | 175.0° |
| C16 | C17 | C18 | H17B | 120.5° | 120.1° |
| C16 | C17 | C18 | H17A | 120.6° | 120.0° |
| C16 | C17 | C18 | C19 | 77.2° | 180.0° |
| C17 | C16 | C22 | H16 | 118.3° | 120.1° |
| C17 | C16 | C22 | O23 | 118.6° | 120.0° |
| C17 | C16 | C22 | O24 | 61.6° | 60.0° |
| C16 | C17 | H17B | H17A | 118.3° | 120.0° |
| C16 | C17 | C18 | H18B | 43.6° | 60.0° |
| C16 | C17 | C18 | H18A | 162.0° | 60.0° |
| C17 | C16 | N15 | H15 | 83.2° | 30.0° |
| C17 | C18 | C19 | H18B | 120.8° | 120.0° |
| C17 | C18 | C19 | H18A | 120.8° | 120.0° |
| C17 | C18 | C19 | C20 | 87.0° | 180.0° |
| C18 | C17 | C16 | C22 | 149.4° | 175.0° |
| C18 | C17 | C16 | H16 | 92.4° | 54.9° |
| C18 | C17 | H17B | H17A | 118.3° | 120.0° |
| C17 | C18 | H18B | H18A | 117.6° | 119.9° |
| C17 | C18 | C19 | H19A | 33.5° | 60.0° |
| C17 | C18 | C19 | H19B | 152.5° | 60.0° |
| C18 | C19 | C20 | H19A | 120.5° | 120.0° |
| C18 | C19 | C20 | H19B | 120.5° | 120.0° |
| C18 | C19 | C20 | N21 | 163.5° | 180.0° |
| C19 | C18 | C17 | H17B | 162.3° | 60.0° |
| C19 | C18 | C17 | H17A | 43.4° | 60.0° |
| C19 | C18 | H18B | H18A | 117.5° | 120.1° |
| C18 | C19 | H19A | H19B | 118.4° | 120.0° |
| C18 | C19 | C20 | H20B | 43.1° | 60.0° |
| C18 | C19 | C20 | H20A | 76.2° | 60.0° |
| C19 | C20 | N21 | H20B | 120.4° | 120.0° |
| C19 | C20 | N21 | H20A | 120.3° | 119.9° |
| C20 | C19 | C18 | H18B | 152.2° | 60.0° |
| C20 | C19 | C18 | H18A | 33.8° | 60.0° |
| C20 | C19 | H19A | H19B | 118.4° | 120.0° |
| C19 | C20 | H20B | H20A | 119.0° | 120.0° |
| C19 | C20 | N21 | H21C | 180.0° | 180.0° |
| C19 | C20 | N21 | H21B | 60.0° | 56.0° |
| N21 | C20 | C19 | H19A | 76.0° | 60.0° |
| N21 | C20 | C19 | H19B | 43.0° | 60.1° |
| N21 | C20 | H20B | H20A | 119.0° | 120.0° |
| C20 | N21 | H21C | H21B | 120.0° | 124.0° |
| C16 | C22 | O23 | O24 | 179.7° | 179.9° |
| C22 | C16 | C17 | H17B | 28.9° | 64.9° |
| C22 | C16 | C17 | H17A | 90.0° | 55.1° |
| C22 | C16 | N15 | H15 | 153.6° | 90.0° |
| C16 | C22 | O24 | H3 | 179.7° | 179.9° |
| O23 | C22 | C16 | H16 | 0.4° | 119.9° |
| O23 | C22 | O24 | H3 | 0.0° | 0.0° |
| O24 | C22 | C16 | H16 | 179.9° | 60.0° |
| C12 | C25 | O26 | C2 | 179.9° | 180.0° |
| C25 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C25 | O26 | H5 | 180.0° | 90.0° |
| C25 | C2 | C1 | H1A | 179.9° | 90.0° |
| C25 | C2 | C1 | H1C | 60.2° | 30.0° |
| C25 | C2 | C1 | H1B | 59.8° | 150.0° |
| C2 | C25 | O26 | H5 | 0.1° | 90.0° |
| H1A | C1 | H1C | H1B | 120.0° | 120.1° |
| H16 | C16 | C17 | H17B | 147.1° | 175.0° |
| H16 | C16 | C17 | H17A | 28.2° | 65.0° |
| H16 | C16 | N15 | H15 | 35.1° | 150.0° |
| H17B | C17 | C18 | H18B | 76.9° | 180.0° |
| H17B | C17 | C18 | H18A | 41.5° | 60.1° |
| H17A | C17 | C18 | H18B | 164.2° | 60.0° |
| H17A | C17 | C18 | H18A | 77.4° | 180.0° |
| H18B | C18 | C19 | H19A | 87.2° | 180.0° |
| H18B | C18 | C19 | H19B | 31.7° | 59.9° |
| H18A | C18 | C19 | H19A | 154.4° | 60.0° |
| H18A | C18 | C19 | H19B | 86.7° | 180.0° |
| H19A | C19 | C20 | H20B | 163.6° | 180.0° |
| H19A | C19 | C20 | H20A | 44.3° | 59.9° |
| H19B | C19 | C20 | H20B | 77.4° | 59.9° |
| H19B | C19 | C20 | H20A | 163.3° | NaN° |
| H20B | C20 | N21 | H21C | 59.6° | 60.0° |
| H20B | C20 | N21 | H21B | 179.6° | 176.0° |
| H20A | C20 | N21 | H21C | 59.7° | 60.1° |
| H20A | C20 | N21 | H21B | 60.3° | 63.9° |
