BPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.36Å | 1.32Å | |
| C2 | N3 | doub | 1.31Å | 1.28Å | |
| C2 | N2 | sing | 1.37Å | 1.31Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O6 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.41Å | 1.47Å | |
| C5 | C7 | sing | 1.46Å | 1.47Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.32Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| N11 | C14 | sing | 1.35Å | 1.35Å | |
| C8 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| N9 | C4 | sing | 1.36Å | 1.30Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.44Å | |
| C14 | O15 | doub | 1.22Å | 1.22Å | |
| C14 | O16 | sing | 1.35Å | 1.34Å | |
| C20 | C17 | sing | 1.53Å | 1.56Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | O16 | sing | 1.45Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 122.6° | 122.1° |
| N1 | C2 | N2 | 118.8° | 118.9° |
| C2 | N1 | C6 | 125.0° | 120.2° |
| C2 | N1 | HN1 | 117.5° | 119.8° |
| N3 | C2 | N2 | 118.7° | 119.0° |
| C2 | N3 | C4 | 117.4° | 121.2° |
| C2 | N2 | HN2 | 112.1° | 120.0° |
| C2 | N2 | HN2A | 123.9° | 120.0° |
| N1 | C6 | O6 | 122.8° | 120.8° |
| N1 | C6 | C5 | 115.4° | 118.3° |
| C6 | N1 | HN1 | 117.5° | 120.0° |
| O6 | C6 | C5 | 121.8° | 120.9° |
| C6 | C5 | C7 | 139.1° | 134.6° |
| C6 | C5 | C4 | 118.0° | 119.1° |
| C7 | C5 | C4 | 103.0° | 106.3° |
| C5 | C7 | C10 | 128.2° | 126.6° |
| C5 | C7 | C8 | 106.7° | 106.7° |
| C5 | C4 | N9 | 112.2° | 107.3° |
| C5 | C4 | N3 | 121.7° | 119.2° |
| C10 | C7 | C8 | 125.1° | 126.6° |
| C7 | C10 | N11 | 114.4° | 109.5° |
| C7 | C10 | H10 | 107.9° | 109.5° |
| C7 | C10 | H10A | 106.7° | 109.5° |
| C7 | C8 | N9 | 107.6° | 109.7° |
| C7 | C8 | H8 | 126.2° | 125.2° |
| C10 | N11 | C14 | 122.9° | 120.0° |
| N11 | C10 | H10 | 107.8° | 109.5° |
| N11 | C10 | H10A | 106.7° | 109.5° |
| C10 | N11 | HN11 | 118.6° | 120.0° |
| N11 | C14 | O15 | 123.7° | 120.0° |
| N11 | C14 | O16 | 112.0° | 120.0° |
| C14 | N11 | HN11 | 118.5° | 120.0° |
| C8 | N9 | C4 | 110.5° | 110.0° |
| N9 | C8 | H8 | 126.2° | 125.1° |
| C8 | N9 | HN9 | 124.7° | 125.0° |
| N9 | C4 | N3 | 126.1° | 133.5° |
| C4 | N9 | HN9 | 124.7° | 125.0° |
| O15 | C14 | O16 | 124.4° | 120.0° |
| C14 | O16 | C17 | 120.4° | 117.0° |
| C20 | C17 | C19 | 107.3° | 109.4° |
| C20 | C17 | C18 | 110.6° | 109.5° |
| C20 | C17 | O16 | 113.0° | 109.5° |
| C17 | C20 | H20 | 109.5° | 109.5° |
| C17 | C20 | H20A | 109.4° | 109.4° |
| C17 | C20 | H20B | 109.4° | 109.5° |
| C19 | C17 | C18 | 109.3° | 109.5° |
| C19 | C17 | O16 | 103.8° | 109.5° |
| C17 | C19 | H19 | 109.5° | 109.4° |
| C17 | C19 | H19A | 109.5° | 109.5° |
| C17 | C19 | H19B | 109.4° | 109.5° |
| C18 | C17 | O16 | 112.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.4° |
| C17 | C18 | H18A | 109.5° | 109.4° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| H10 | C10 | H10A | 113.4° | 109.5° |
| HN2 | N2 | HN2A | 124.0° | 119.9° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.4° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N2 | 180.0° | 179.6° |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C6 | O6 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | N2 | HN2 | 0.0° | 0.1° |
| N1 | C2 | N2 | HN2A | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.1° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | N9 | 180.0° | 179.9° |
| N3 | C2 | N1 | HN1 | 180.0° | 180.0° |
| N3 | C2 | N2 | HN2 | 180.0° | 179.7° |
| N3 | C2 | N2 | HN2A | 0.0° | 0.4° |
| N2 | C2 | N1 | C6 | 179.9° | 179.7° |
| N2 | C2 | N3 | C4 | 179.9° | 179.7° |
| N2 | C2 | N1 | HN1 | 0.0° | 0.3° |
| C2 | N2 | HN2 | HN2A | 180.0° | 179.9° |
| N1 | C6 | O6 | C5 | 180.0° | 180.0° |
| N1 | C6 | C5 | C7 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| O6 | C6 | C5 | C7 | 0.0° | 0.1° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| O6 | C6 | N1 | HN1 | 0.0° | 0.0° |
| C6 | C5 | C7 | C4 | 180.0° | 180.0° |
| C6 | C5 | C7 | C10 | 0.0° | 0.0° |
| C6 | C5 | C7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C4 | N9 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.1° |
| C5 | C6 | N1 | HN1 | 180.0° | 180.0° |
| C5 | C7 | C10 | C8 | 180.0° | 180.0° |
| C5 | C7 | C10 | N11 | 57.5° | 80.0° |
| C5 | C7 | C8 | N9 | 0.0° | 0.0° |
| C7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C7 | C5 | C4 | N3 | 180.0° | 179.9° |
| C5 | C7 | C10 | H10 | 62.6° | 160.0° |
| C5 | C7 | C10 | H10A | 175.3° | 40.0° |
| C5 | C7 | C8 | H8 | 180.0° | 180.0° |
| C4 | C5 | C7 | C10 | 180.0° | 180.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | N3 | 180.0° | 179.9° |
| C5 | C4 | N9 | HN9 | 180.0° | 180.0° |
| C7 | C10 | N11 | H10 | 120.0° | 120.0° |
| C7 | C10 | N11 | H10A | 117.8° | 120.0° |
| C7 | C10 | N11 | C14 | 132.8° | 180.0° |
| C10 | C7 | C8 | N9 | 180.0° | 180.0° |
| C7 | C10 | H10 | H10A | 117.9° | 120.0° |
| C7 | C10 | N11 | HN11 | 47.3° | 0.0° |
| C10 | C7 | C8 | H8 | 0.0° | 0.0° |
| C8 | C7 | C10 | N11 | 122.5° | 100.0° |
| C7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C7 | C8 | N9 | C4 | 0.0° | 0.0° |
| C8 | C7 | C10 | H10 | 117.5° | 20.0° |
| C8 | C7 | C10 | H10A | 4.7° | 140.0° |
| C7 | C8 | N9 | HN9 | 180.0° | 180.0° |
| C10 | N11 | C14 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C14 | O15 | 3.8° | 0.0° |
| C10 | N11 | C14 | O16 | 175.9° | 180.0° |
| N11 | C10 | H10 | H10A | 118.0° | 120.0° |
| N11 | C14 | O15 | O16 | 179.7° | 179.9° |
| N11 | C14 | O16 | C17 | 177.4° | 180.0° |
| C14 | N11 | C10 | H10 | 107.2° | 60.0° |
| C14 | N11 | C10 | H10A | 15.0° | 60.0° |
| C8 | N9 | C4 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 180.0° | 179.9° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N3 | C4 | N9 | HN9 | 0.0° | 0.1° |
| O15 | C14 | O16 | C17 | 2.4° | 0.1° |
| O15 | C14 | N11 | HN11 | 176.2° | 180.0° |
| C14 | O16 | C17 | C20 | 50.7° | 60.0° |
| C14 | O16 | C17 | C19 | 166.6° | 59.9° |
| C14 | O16 | C17 | C18 | 75.4° | 180.0° |
| O16 | C14 | N11 | HN11 | 4.1° | 0.0° |
| C20 | C17 | C19 | C18 | 119.9° | 120.0° |
| C20 | C17 | C19 | O16 | 119.9° | 120.0° |
| C20 | C17 | C18 | O16 | 127.4° | 120.0° |
| C17 | C20 | H20 | H20A | 120.0° | 120.0° |
| C17 | C20 | H20 | H20B | 120.0° | 120.1° |
| C17 | C20 | H20A | H20B | 119.9° | 120.0° |
| C20 | C17 | C19 | H19 | 99.3° | 60.0° |
| C20 | C17 | C19 | H19A | 20.6° | 180.0° |
| C20 | C17 | C19 | H19B | 140.7° | 60.0° |
| C20 | C17 | C18 | H18 | 175.2° | 60.0° |
| C20 | C17 | C18 | H18A | 64.8° | 180.0° |
| C20 | C17 | C18 | H18B | 55.2° | 60.0° |
| C19 | C17 | C18 | O16 | 114.7° | 120.0° |
| C19 | C17 | C20 | H20 | 140.5° | 60.0° |
| C19 | C17 | C20 | H20A | 20.5° | 180.0° |
| C19 | C17 | C20 | H20B | 99.5° | 60.1° |
| C17 | C19 | H19 | H19A | 120.0° | 119.9° |
| C17 | C19 | H19 | H19B | 120.0° | 120.1° |
| C17 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C17 | C18 | H18 | 66.9° | 180.0° |
| C19 | C17 | C18 | H18A | 53.1° | 60.0° |
| C19 | C17 | C18 | H18B | 173.1° | 60.0° |
| C18 | C17 | C20 | H20 | 21.4° | 180.0° |
| C18 | C17 | C20 | H20A | 98.6° | 60.0° |
| C18 | C17 | C20 | H20B | 141.4° | 60.0° |
| C18 | C17 | C19 | H19 | 140.7° | 60.0° |
| C18 | C17 | C19 | H19A | 99.3° | 60.0° |
| C18 | C17 | C19 | H19B | 20.7° | 180.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| O16 | C17 | C20 | H20 | 105.7° | 59.9° |
| O16 | C17 | C20 | H20A | 134.2° | 60.0° |
| O16 | C17 | C20 | H20B | 14.3° | 180.0° |
| O16 | C17 | C19 | H19 | 20.5° | 180.0° |
| O16 | C17 | C19 | H19A | 140.5° | 60.0° |
| O16 | C17 | C19 | H19B | 99.5° | 60.0° |
| O16 | C17 | C18 | H18 | 47.8° | 60.0° |
| O16 | C17 | C18 | H18A | 167.8° | 60.0° |
| O16 | C17 | C18 | H18B | 72.2° | 180.0° |
| H10 | C10 | N11 | HN11 | 72.8° | 120.0° |
| H10A | C10 | N11 | HN11 | 165.1° | 120.0° |
| H8 | C8 | N9 | HN9 | 0.0° | 0.1° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
