QQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.52Å | |
| O6 | P1 | sing | 1.61Å | 1.50Å | |
| P1 | O2 | sing | 1.61Å | 1.53Å | |
| P1 | O5 | sing | 1.61Å | 1.63Å | |
| O5 | B1 | sing | 1.42Å | 1.46Å | |
| O9 | S7 | doub | 1.42Å | 1.43Å | |
| O4 | B1 | sing | 1.42Å | 1.53Å | |
| B1 | C2 | sing | 1.57Å | 1.62Å | |
| N3 | S7 | sing | 1.66Å | 1.62Å | |
| N3 | C2 | sing | 1.46Å | 1.44Å | |
| S7 | O8 | doub | 1.42Å | 1.45Å | |
| S7 | C10 | sing | 1.76Å | 1.60Å | |
| C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.48Å | |
| N17 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| N17 | N18 | sing | 1.29Å | 1.41Å | Aromatic |
| C16 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | N19 | doub | 1.29Å | 1.39Å | Aromatic |
| N20 | N19 | sing | 1.29Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H8 | sing | 0.97Å | 1.00Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O6 | 103.6° | 109.5° |
| O3 | P1 | O2 | 116.6° | 109.5° |
| O3 | P1 | O5 | 108.2° | 109.5° |
| O6 | P1 | O2 | 115.6° | 109.5° |
| O6 | P1 | O5 | 113.0° | 109.5° |
| P1 | O6 | H10 | 109.5° | 114.0° |
| O2 | P1 | O5 | 99.9° | 109.5° |
| P1 | O2 | H9 | 109.5° | 113.9° |
| P1 | O5 | B1 | 121.2° | 114.0° |
| O5 | B1 | O4 | 111.6° | 120.0° |
| O5 | B1 | C2 | 111.8° | 119.9° |
| O9 | S7 | N3 | 105.6° | 106.4° |
| O9 | S7 | O8 | 112.4° | 123.1° |
| O9 | S7 | C10 | 112.7° | 106.4° |
| O4 | B1 | C2 | 110.4° | 120.0° |
| B1 | O4 | H4 | 109.5° | 114.1° |
| B1 | C2 | N3 | 109.0° | 109.4° |
| B1 | C2 | H1 | 109.6° | 109.5° |
| B1 | C2 | H2 | 109.6° | 109.5° |
| S7 | N3 | C2 | 124.8° | 120.0° |
| N3 | S7 | O8 | 113.8° | 106.4° |
| N3 | S7 | C10 | 106.6° | 107.2° |
| S7 | N3 | H3 | 105.5° | 120.0° |
| N3 | C2 | H1 | 109.6° | 109.4° |
| N3 | C2 | H2 | 109.6° | 109.5° |
| C2 | N3 | H3 | 105.5° | 120.0° |
| O8 | S7 | C10 | 105.8° | 106.4° |
| S7 | C10 | C15 | 121.4° | 120.3° |
| S7 | C10 | C11 | 119.5° | 120.3° |
| C10 | C15 | N14 | 119.2° | 120.9° |
| C15 | C10 | C11 | 119.2° | 119.4° |
| C10 | C15 | H7 | 120.4° | 119.5° |
| C15 | N14 | C13 | 122.9° | 121.6° |
| N14 | C15 | H7 | 120.4° | 119.5° |
| C10 | C11 | C12 | 120.7° | 118.5° |
| C10 | C11 | H5 | 119.7° | 120.8° |
| N14 | C13 | C12 | 120.3° | 120.5° |
| N14 | C13 | C16 | 117.5° | 119.8° |
| C11 | C12 | C13 | 117.8° | 119.1° |
| C12 | C11 | H5 | 119.7° | 120.7° |
| C11 | C12 | H6 | 121.1° | 120.5° |
| C12 | C13 | C16 | 122.2° | 119.7° |
| C13 | C12 | H6 | 121.1° | 120.4° |
| C13 | C16 | N17 | 132.0° | 126.8° |
| C13 | C16 | N20 | 117.3° | 126.8° |
| C16 | N17 | N18 | 105.3° | 107.0° |
| N17 | C16 | N20 | 110.7° | 106.4° |
| C16 | N17 | H8 | 127.4° | 126.5° |
| N17 | N18 | N19 | 110.1° | 109.1° |
| N18 | N17 | H8 | 127.3° | 126.5° |
| C16 | N20 | N19 | 110.3° | 107.9° |
| N18 | N19 | N20 | 103.6° | 109.6° |
| H1 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O6 | O2 | 128.9° | 120.0° |
| O3 | P1 | O6 | O5 | 116.9° | 120.0° |
| O3 | P1 | O2 | O5 | 116.3° | 120.0° |
| O3 | P1 | O5 | B1 | 156.7° | 60.0° |
| O3 | P1 | O2 | H9 | 0.0° | 60.0° |
| O3 | P1 | O6 | H10 | 0.0° | 180.0° |
| O6 | P1 | O2 | O5 | 121.6° | 120.0° |
| O6 | P1 | O5 | B1 | 89.2° | 60.0° |
| O6 | P1 | O2 | H9 | 122.2° | 60.0° |
| O2 | P1 | O5 | B1 | 34.3° | 180.0° |
| O2 | P1 | O6 | H10 | 128.9° | 60.0° |
| P1 | O5 | B1 | O4 | 32.5° | 0.3° |
| P1 | O5 | B1 | C2 | 91.7° | 180.0° |
| O5 | P1 | O2 | H9 | 116.3° | 180.0° |
| O5 | P1 | O6 | H10 | 116.9° | 60.0° |
| O5 | B1 | O4 | C2 | 125.0° | 179.7° |
| O5 | B1 | C2 | N3 | 96.0° | 179.7° |
| O5 | B1 | C2 | H1 | 24.0° | 60.3° |
| O5 | B1 | C2 | H2 | 144.1° | 59.7° |
| O5 | B1 | O4 | H4 | 180.0° | 0.3° |
| O9 | S7 | N3 | O8 | 123.7° | 132.9° |
| O9 | S7 | N3 | C10 | 120.1° | 113.5° |
| O9 | S7 | N3 | C2 | 123.0° | 48.6° |
| O9 | S7 | O8 | C10 | 123.4° | 122.9° |
| O9 | S7 | C10 | C15 | 21.1° | 23.3° |
| O9 | S7 | C10 | C11 | 157.3° | 156.4° |
| O9 | S7 | N3 | H3 | 0.9° | 131.4° |
| O4 | B1 | C2 | N3 | 28.9° | 0.0° |
| O4 | B1 | C2 | H1 | 148.9° | 120.0° |
| O4 | B1 | C2 | H2 | 91.0° | 120.0° |
| B1 | C2 | N3 | S7 | 178.0° | 180.0° |
| B1 | C2 | N3 | H1 | 119.9° | 120.0° |
| B1 | C2 | N3 | H2 | 119.9° | 120.0° |
| B1 | C2 | H1 | H2 | 120.2° | 120.0° |
| B1 | C2 | N3 | H3 | 55.9° | 0.0° |
| C2 | B1 | O4 | H4 | 55.0° | 180.0° |
| S7 | N3 | C2 | H3 | 122.1° | 180.0° |
| N3 | S7 | O8 | C10 | 116.7° | 114.1° |
| N3 | S7 | C10 | C15 | 94.3° | 90.3° |
| N3 | S7 | C10 | C11 | 87.3° | 90.0° |
| S7 | N3 | C2 | H1 | 58.0° | 60.0° |
| S7 | N3 | C2 | H2 | 62.1° | 60.0° |
| C2 | N3 | S7 | O8 | 0.7° | 178.5° |
| C2 | N3 | S7 | C10 | 116.9° | 65.0° |
| N3 | C2 | H1 | H2 | 120.2° | 120.0° |
| O8 | S7 | C10 | C15 | 144.3° | 156.2° |
| O8 | S7 | C10 | C11 | 34.2° | 23.6° |
| O8 | S7 | N3 | H3 | 122.8° | 1.5° |
| S7 | C10 | C15 | C11 | 178.4° | 179.8° |
| S7 | C10 | C15 | N14 | 177.9° | 179.6° |
| S7 | C10 | C11 | C12 | 178.4° | 179.9° |
| C10 | S7 | N3 | H3 | 121.0° | 115.0° |
| S7 | C10 | C11 | H5 | 1.6° | 0.0° |
| S7 | C10 | C15 | H7 | 2.2° | 0.0° |
| C10 | C15 | N14 | H7 | 180.0° | 179.6° |
| C10 | C15 | N14 | C13 | 0.2° | 0.6° |
| C15 | C10 | C11 | C12 | 0.0° | 0.3° |
| C15 | C10 | C11 | H5 | 180.0° | 179.8° |
| N14 | C15 | C10 | C11 | 0.6° | 0.6° |
| C15 | N14 | C13 | C12 | 0.6° | 0.3° |
| C15 | N14 | C13 | C16 | 179.1° | 179.7° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C12 | H6 | 179.2° | 180.0° |
| C11 | C10 | C15 | H7 | 179.4° | 179.8° |
| N14 | C13 | C12 | C11 | 1.1° | 0.0° |
| N14 | C13 | C12 | C16 | 178.4° | 180.0° |
| N14 | C13 | C16 | N17 | 21.2° | 0.2° |
| N14 | C13 | C16 | N20 | 159.8° | 180.0° |
| N14 | C13 | C12 | H6 | 178.9° | 180.0° |
| C13 | N14 | C15 | H7 | 179.7° | 179.8° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 179.5° | 180.0° |
| C12 | C13 | C16 | N17 | 157.2° | 179.7° |
| C12 | C13 | C16 | N20 | 21.8° | 0.0° |
| C13 | C12 | C11 | H5 | 179.2° | 180.0° |
| C13 | C16 | N17 | N20 | 179.0° | 179.8° |
| C13 | C16 | N17 | N18 | 178.4° | 180.0° |
| C13 | C16 | N20 | N19 | 179.2° | 179.9° |
| C16 | C13 | C12 | H6 | 0.5° | 0.0° |
| C13 | C16 | N17 | H8 | 1.6° | 0.0° |
| C16 | N17 | N18 | H8 | 180.0° | 180.0° |
| C16 | N17 | N18 | N19 | 1.0° | 0.0° |
| N17 | C16 | N20 | N19 | 0.0° | 0.3° |
| N18 | N17 | C16 | N20 | 0.7° | 0.2° |
| N17 | N18 | N19 | N20 | 1.0° | 0.2° |
| C16 | N20 | N19 | N18 | 0.6° | 0.3° |
| N20 | C16 | N17 | H8 | 179.3° | 179.8° |
| N19 | N18 | N17 | H8 | 178.9° | 180.0° |
| H1 | C2 | N3 | H3 | 64.1° | 120.0° |
| H2 | C2 | N3 | H3 | 175.8° | 120.0° |
| H5 | C11 | C12 | H6 | 0.8° | 0.0° |
