PKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | P1 | doub | 1.48Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| O5 | P1 | sing | 1.61Å | 1.54Å | |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| O14 | S11 | doub | 1.42Å | 1.44Å | |
| C11 | C5 | sing | 1.51Å | 1.51Å | |
| P1 | O4 | sing | 1.61Å | 1.54Å | |
| P1 | O2 | sing | 1.61Å | 1.63Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | S11 | sing | 1.76Å | 1.62Å | |
| C2 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | N10 | sing | 1.46Å | 1.46Å | |
| C9 | C7 | sing | 1.51Å | 1.50Å | |
| S11 | N10 | sing | 1.66Å | 1.61Å | |
| S11 | O15 | doub | 1.42Å | 1.42Å | |
| O2 | B1 | sing | 1.42Å | 1.42Å | |
| C6 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | N6 | sing | 1.34Å | 1.36Å | Aromatic |
| B1 | O3 | sing | 1.42Å | 1.51Å | |
| B1 | C1 | sing | 1.57Å | 1.59Å | |
| N4 | C1 | sing | 1.47Å | 1.44Å | |
| N4 | N5 | sing | 1.29Å | 1.40Å | Aromatic |
| N6 | N5 | doub | 1.29Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | P1 | O5 | 105.7° | 109.5° |
| O6 | P1 | O4 | 105.0° | 109.4° |
| O6 | P1 | O2 | 103.7° | 109.5° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C4 | C3 | H6 | 119.8° | 120.1° |
| C4 | C5 | C11 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| O5 | P1 | O4 | 110.2° | 109.5° |
| O5 | P1 | O2 | 112.0° | 109.5° |
| P1 | O5 | H8 | 109.5° | 114.0° |
| C3 | C2 | S11 | 120.2° | 120.0° |
| C3 | C2 | C10 | 118.4° | 120.0° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| O14 | S11 | C2 | 108.9° | 106.4° |
| O14 | S11 | N10 | 111.0° | 106.4° |
| O14 | S11 | O15 | 111.1° | 123.1° |
| C11 | C5 | C6 | 120.3° | 120.0° |
| C5 | C11 | H14 | 109.5° | 109.4° |
| C5 | C11 | H15 | 109.5° | 109.5° |
| C5 | C11 | H16 | 109.5° | 109.5° |
| O4 | P1 | O2 | 118.8° | 109.5° |
| P1 | O4 | H5 | 109.5° | 114.0° |
| P1 | O2 | B1 | 131.6° | 114.0° |
| C5 | C6 | C10 | 119.7° | 120.0° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| S11 | C2 | C10 | 121.4° | 120.0° |
| C2 | S11 | N10 | 105.2° | 107.3° |
| C2 | S11 | O15 | 114.4° | 106.4° |
| C2 | C10 | C6 | 121.3° | 120.0° |
| C2 | C10 | H13 | 119.4° | 120.0° |
| N10 | C9 | C7 | 104.0° | 109.5° |
| C9 | N10 | S11 | 107.2° | 120.0° |
| N10 | C9 | H10 | 110.8° | 109.5° |
| N10 | C9 | H11 | 110.9° | 109.5° |
| C9 | N10 | H12 | 110.0° | 120.0° |
| C9 | C7 | C8 | 126.0° | 126.7° |
| C9 | C7 | N6 | 123.6° | 126.8° |
| C7 | C9 | H10 | 110.8° | 109.4° |
| C7 | C9 | H11 | 110.8° | 109.5° |
| N10 | S11 | O15 | 106.1° | 106.4° |
| S11 | N10 | H12 | 110.0° | 120.0° |
| O2 | B1 | O3 | 93.4° | 120.0° |
| O2 | B1 | C1 | 119.5° | 120.0° |
| C10 | C6 | H3 | 120.2° | 120.0° |
| C6 | C10 | H13 | 119.3° | 120.0° |
| C7 | C8 | N4 | 104.4° | 106.2° |
| C8 | C7 | N6 | 110.4° | 106.5° |
| C7 | C8 | H9 | 127.8° | 126.9° |
| C8 | N4 | C1 | 134.2° | 125.9° |
| C8 | N4 | N5 | 113.3° | 108.3° |
| N4 | C8 | H9 | 127.8° | 126.9° |
| C7 | N6 | N5 | 108.7° | 108.9° |
| O3 | B1 | C1 | 110.6° | 120.0° |
| B1 | O3 | H7 | 109.5° | 114.0° |
| B1 | C1 | N4 | 115.3° | 109.4° |
| B1 | C1 | H1 | 108.0° | 109.5° |
| B1 | C1 | H2 | 108.0° | 109.5° |
| C1 | N4 | N5 | 112.4° | 125.8° |
| N4 | C1 | H1 | 108.0° | 109.5° |
| N4 | C1 | H2 | 108.0° | 109.4° |
| N4 | N5 | N6 | 103.2° | 110.2° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | P1 | O5 | O4 | 113.0° | 120.0° |
| O6 | P1 | O5 | O2 | 112.3° | 120.0° |
| O6 | P1 | O4 | O2 | 115.3° | 120.0° |
| O6 | P1 | O2 | B1 | 158.4° | 60.0° |
| O6 | P1 | O4 | H5 | 0.0° | 180.0° |
| O6 | P1 | O5 | H8 | 0.0° | 59.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C11 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | S11 | 179.8° | 180.0° |
| C4 | C3 | C2 | C10 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C4 | C5 | C11 | C6 | 179.9° | 179.6° |
| C4 | C5 | C6 | C10 | 0.2° | 0.1° |
| C4 | C5 | C6 | H3 | 179.8° | 179.9° |
| C5 | C4 | C3 | H6 | 179.9° | 180.0° |
| C4 | C5 | C11 | H14 | 90.0° | 90.4° |
| C4 | C5 | C11 | H15 | 150.0° | 29.6° |
| C4 | C5 | C11 | H16 | 30.0° | 149.6° |
| O5 | P1 | O4 | O2 | 131.2° | 120.0° |
| O5 | P1 | O2 | B1 | 88.0° | 180.0° |
| O5 | P1 | O4 | H5 | 113.5° | 60.1° |
| C3 | C2 | S11 | O14 | 22.4° | 156.5° |
| C3 | C2 | S11 | C10 | 178.9° | 180.0° |
| C3 | C2 | S11 | N10 | 96.6° | 90.0° |
| C3 | C2 | S11 | O15 | 147.4° | 23.6° |
| C3 | C2 | C10 | C6 | 1.3° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C10 | H13 | 178.7° | 179.9° |
| O14 | S11 | C2 | N10 | 119.0° | 113.5° |
| O14 | S11 | C2 | O15 | 125.0° | 132.9° |
| O14 | S11 | C2 | C10 | 158.7° | 23.6° |
| O14 | S11 | N10 | C9 | 0.5° | 48.6° |
| O14 | S11 | N10 | O15 | 120.8° | 132.9° |
| O14 | S11 | N10 | H12 | 120.1° | 131.5° |
| C11 | C5 | C6 | C10 | 179.7° | 179.6° |
| C11 | C5 | C6 | H3 | 0.3° | 0.3° |
| C11 | C5 | C4 | H4 | 0.2° | 0.4° |
| C5 | C11 | H14 | H15 | 120.0° | 120.0° |
| C5 | C11 | H14 | H16 | 120.0° | 119.9° |
| C5 | C11 | H15 | H16 | 120.0° | 120.0° |
| O4 | P1 | O2 | B1 | 42.3° | 60.0° |
| O4 | P1 | O5 | H8 | 113.0° | 60.0° |
| P1 | O2 | B1 | O3 | 173.0° | 0.0° |
| P1 | O2 | B1 | C1 | 70.9° | 180.0° |
| O2 | P1 | O4 | H5 | 115.4° | 60.0° |
| O2 | P1 | O5 | H8 | 112.3° | 179.9° |
| C5 | C6 | C10 | C2 | 1.0° | 0.0° |
| C5 | C6 | C10 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C10 | H13 | 179.0° | 179.9° |
| C6 | C5 | C11 | H14 | 89.9° | 90.0° |
| C6 | C5 | C11 | H15 | 30.1° | 150.0° |
| C6 | C5 | C11 | H16 | 150.1° | 29.9° |
| C2 | S11 | N10 | C9 | 117.1° | 65.0° |
| C2 | S11 | N10 | O15 | 121.6° | 113.6° |
| S11 | C2 | C10 | C6 | 179.8° | 180.0° |
| S11 | C2 | C3 | H6 | 0.2° | 0.1° |
| C2 | S11 | N10 | H12 | 2.5° | 114.9° |
| S11 | C2 | C10 | H13 | 0.3° | 0.1° |
| C10 | C2 | S11 | N10 | 82.3° | 90.0° |
| C10 | C2 | S11 | O15 | 33.7° | 156.4° |
| C2 | C10 | C6 | H13 | 180.0° | 179.9° |
| C2 | C10 | C6 | H3 | 179.0° | 180.0° |
| C10 | C2 | C3 | H6 | 179.2° | 179.9° |
| N10 | C9 | C7 | H10 | 119.1° | 120.0° |
| N10 | C9 | C7 | H11 | 119.2° | 120.1° |
| C9 | N10 | S11 | H12 | 119.6° | 179.9° |
| C9 | N10 | S11 | O15 | 121.3° | 178.5° |
| N10 | C9 | C7 | C8 | 113.2° | 94.7° |
| N10 | C9 | C7 | N6 | 65.5° | 84.9° |
| N10 | C9 | H10 | H11 | 122.6° | 120.1° |
| C7 | C9 | N10 | S11 | 124.5° | 165.0° |
| C9 | C7 | C8 | N6 | 178.8° | 179.7° |
| C9 | C7 | C8 | N4 | 178.7° | 179.7° |
| C9 | C7 | N6 | N5 | 179.8° | 179.7° |
| C9 | C7 | C8 | H9 | 1.3° | 0.3° |
| C7 | C9 | H10 | H11 | 122.5° | 120.0° |
| C7 | C9 | N10 | H12 | 115.9° | 15.1° |
| S11 | N10 | C9 | H10 | 116.4° | 45.1° |
| S11 | N10 | C9 | H11 | 5.3° | 75.0° |
| O15 | S11 | N10 | H12 | 119.1° | 1.4° |
| O2 | B1 | O3 | C1 | 123.3° | 180.0° |
| O2 | B1 | C1 | N4 | 49.5° | 180.0° |
| O2 | B1 | C1 | H1 | 71.3° | 60.0° |
| O2 | B1 | C1 | H2 | 170.4° | 60.0° |
| O2 | B1 | O3 | H7 | 180.0° | 180.0° |
| C7 | C8 | N4 | H9 | 180.0° | 180.0° |
| C7 | C8 | N4 | C1 | 176.8° | 179.9° |
| C7 | C8 | N4 | N5 | 1.6° | 0.0° |
| C8 | C7 | N6 | N5 | 1.3° | 0.0° |
| C8 | C7 | C9 | H10 | 127.7° | 145.3° |
| C8 | C7 | C9 | H11 | 6.0° | 25.4° |
| N4 | C8 | C7 | N6 | 0.1° | 0.0° |
| C8 | N4 | C1 | B1 | 24.5° | 90.0° |
| C8 | N4 | C1 | N5 | 175.2° | 180.0° |
| C8 | N4 | N5 | N6 | 2.3° | 0.0° |
| C8 | N4 | C1 | H1 | 96.4° | 150.0° |
| C8 | N4 | C1 | H2 | 145.4° | 30.0° |
| C7 | N6 | N5 | N4 | 2.1° | 0.0° |
| N6 | C7 | C8 | H9 | 179.9° | 180.0° |
| N6 | C7 | C9 | H10 | 53.6° | 35.0° |
| N6 | C7 | C9 | H11 | 175.4° | 155.0° |
| O3 | B1 | C1 | N4 | 57.1° | 0.0° |
| O3 | B1 | C1 | H1 | 177.9° | 120.0° |
| O3 | B1 | C1 | H2 | 63.8° | 120.0° |
| B1 | C1 | N4 | H1 | 120.9° | 120.0° |
| B1 | C1 | N4 | H2 | 120.9° | 120.0° |
| B1 | C1 | N4 | N5 | 160.3° | 90.1° |
| B1 | C1 | H1 | H2 | 117.3° | 120.0° |
| C1 | B1 | O3 | H7 | 56.6° | 0.1° |
| C1 | N4 | N5 | N6 | 178.6° | 179.9° |
| N4 | C1 | H1 | H2 | 117.3° | 120.0° |
| C1 | N4 | C8 | H9 | 3.3° | 0.0° |
| N5 | N4 | C1 | H1 | 78.9° | 30.0° |
| N5 | N4 | C1 | H2 | 39.4° | 150.0° |
| N5 | N4 | C8 | H9 | 178.5° | 180.0° |
| H3 | C6 | C10 | H13 | 1.1° | 0.1° |
| H4 | C4 | C3 | H6 | 0.0° | 0.1° |
| H10 | C9 | N10 | H12 | 3.2° | 135.1° |
| H11 | C9 | N10 | H12 | 125.0° | 104.9° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
