B88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P2 | O4 | doub | 1.48Å | 1.54Å | |
| C6 | P2 | sing | 1.82Å | 1.83Å | |
| P2 | C9 | sing | 1.82Å | 1.84Å | |
| P2 | O5 | sing | 1.61Å | 1.50Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C12 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | N1 | sing | 1.47Å | 1.45Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C13 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O6 | doub | 1.21Å | 1.26Å | |
| C8 | O1 | sing | 1.34Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O2 | C14 | doub | 1.21Å | 1.27Å | |
| C14 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P2 | C6 | 100.2° | 109.5° |
| O4 | P2 | C9 | 116.4° | 109.4° |
| O4 | P2 | O5 | 114.2° | 109.5° |
| C6 | P2 | C9 | 103.1° | 109.5° |
| C6 | P2 | O5 | 111.6° | 109.4° |
| P2 | C6 | C7 | 121.9° | 109.5° |
| P2 | C6 | H6 | 105.5° | 109.5° |
| P2 | C6 | H6A | 105.5° | 109.5° |
| C9 | P2 | O5 | 110.3° | 109.5° |
| P2 | C9 | C12 | 110.5° | 109.5° |
| P2 | C9 | N1 | 115.6° | 109.5° |
| P2 | C9 | H9 | 103.0° | 109.5° |
| P2 | O5 | HO5 | 109.5° | 114.0° |
| C12 | C9 | N1 | 104.3° | 109.5° |
| C12 | C9 | H9 | 114.5° | 109.5° |
| C9 | C12 | H12 | 109.5° | 109.4° |
| C9 | C12 | H12A | 109.5° | 109.5° |
| C9 | C12 | H12B | 109.5° | 109.5° |
| N1 | C9 | H9 | 109.3° | 109.4° |
| C9 | N1 | HN1 | 109.5° | 111.0° |
| C9 | N1 | HN1A | 109.5° | 111.0° |
| HN1 | N1 | HN1A | 109.4° | 111.1° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| C7 | C6 | H6 | 105.5° | 109.5° |
| C7 | C6 | H6A | 105.5° | 109.5° |
| C6 | C7 | C13 | 115.2° | 109.5° |
| C6 | C7 | C8 | 119.7° | 109.5° |
| C6 | C7 | H7 | 96.4° | 109.4° |
| H6 | C6 | H6A | 113.1° | 109.4° |
| C13 | C7 | C8 | 108.9° | 109.5° |
| C13 | C7 | H7 | 110.5° | 109.5° |
| C7 | C13 | C14 | 111.7° | 109.5° |
| C7 | C13 | H13 | 108.7° | 109.5° |
| C7 | C13 | H13A | 108.7° | 109.5° |
| C8 | C7 | H7 | 104.6° | 109.5° |
| C7 | C8 | O6 | 122.3° | 120.0° |
| C7 | C8 | O1 | 112.7° | 120.0° |
| O6 | C8 | O1 | 124.8° | 120.0° |
| C8 | O1 | HO1 | 109.5° | 117.0° |
| C14 | C13 | H13 | 108.7° | 109.4° |
| C14 | C13 | H13A | 108.7° | 109.4° |
| C13 | C14 | O2 | 120.6° | 120.0° |
| C13 | C14 | O3 | 113.9° | 120.0° |
| H13 | C13 | H13A | 110.2° | 109.5° |
| O2 | C14 | O3 | 125.4° | 120.0° |
| C14 | O3 | HO3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P2 | C6 | C9 | 120.4° | 120.0° |
| O4 | P2 | C6 | O5 | 121.3° | 120.0° |
| O4 | P2 | C9 | O5 | 132.2° | 120.0° |
| O4 | P2 | O5 | HO5 | 0.0° | 179.9° |
| O4 | P2 | C9 | C12 | 17.7° | 60.0° |
| O4 | P2 | C9 | N1 | 100.4° | 180.0° |
| O4 | P2 | C9 | H9 | 140.5° | 60.1° |
| O4 | P2 | C6 | C7 | 89.7° | 55.0° |
| O4 | P2 | C6 | H6 | 150.3° | 175.0° |
| O4 | P2 | C6 | H6A | 30.3° | 65.0° |
| C6 | P2 | C9 | O5 | 119.2° | 120.0° |
| C6 | P2 | O5 | HO5 | 112.8° | 60.1° |
| C6 | P2 | C9 | C12 | 90.9° | 180.0° |
| C6 | P2 | C9 | N1 | 151.0° | 60.0° |
| C6 | P2 | C9 | H9 | 31.9° | 60.0° |
| P2 | C6 | C7 | H6 | 120.0° | 120.0° |
| P2 | C6 | C7 | H6A | 120.0° | 120.0° |
| P2 | C6 | H6 | H6A | 114.9° | 120.0° |
| P2 | C6 | C7 | C13 | 116.1° | 165.0° |
| P2 | C6 | C7 | C8 | 16.8° | 75.0° |
| P2 | C6 | C7 | H7 | 127.6° | 45.0° |
| C9 | P2 | O5 | HO5 | 133.2° | 60.0° |
| P2 | C9 | C12 | N1 | 124.8° | 120.0° |
| P2 | C9 | C12 | H9 | 115.7° | 120.0° |
| P2 | C9 | N1 | H9 | 115.6° | 120.0° |
| P2 | C9 | N1 | HN1 | 180.0° | 60.0° |
| P2 | C9 | N1 | HN1A | 60.0° | 176.0° |
| P2 | C9 | C12 | H12 | 180.0° | 60.0° |
| P2 | C9 | C12 | H12A | 60.0° | 180.0° |
| P2 | C9 | C12 | H12B | 60.0° | 60.0° |
| C9 | P2 | C6 | C7 | 149.9° | 175.0° |
| C9 | P2 | C6 | H6 | 30.0° | 64.9° |
| C9 | P2 | C6 | H6A | 90.1° | 55.0° |
| O5 | P2 | C9 | C12 | 149.9° | 60.0° |
| O5 | P2 | C9 | N1 | 31.8° | 60.0° |
| O5 | P2 | C9 | H9 | 87.4° | 180.0° |
| O5 | P2 | C6 | C7 | 31.6° | 65.0° |
| O5 | P2 | C6 | H6 | 88.4° | 55.1° |
| O5 | P2 | C6 | H6A | 151.6° | 175.0° |
| C12 | C9 | N1 | H9 | 122.9° | 120.0° |
| C12 | C9 | N1 | HN1 | 58.5° | 60.0° |
| C12 | C9 | N1 | HN1A | 178.5° | 64.0° |
| C9 | C12 | H12 | H12A | 120.0° | 120.0° |
| C9 | C12 | H12 | H12B | 120.0° | 120.0° |
| C9 | C12 | H12A | H12B | 120.0° | 120.0° |
| C9 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| N1 | C9 | C12 | H12 | 55.2° | 180.0° |
| N1 | C9 | C12 | H12A | 64.8° | 60.0° |
| N1 | C9 | C12 | H12B | 175.2° | 60.0° |
| H9 | C9 | N1 | HN1 | 64.4° | 180.0° |
| H9 | C9 | N1 | HN1A | 55.6° | 56.0° |
| H9 | C9 | C12 | H12 | 64.2° | 60.0° |
| H9 | C9 | C12 | H12A | 175.8° | 59.9° |
| H9 | C9 | C12 | H12B | 55.7° | 180.0° |
| H12 | C12 | H12A | H12B | 119.9° | 120.0° |
| C7 | C6 | H6 | H6A | 114.9° | 120.0° |
| C6 | C7 | C13 | C8 | 137.7° | 120.0° |
| C6 | C7 | C13 | H7 | 107.9° | 120.0° |
| C6 | C7 | C8 | H7 | 106.3° | 119.9° |
| C6 | C7 | C8 | O6 | 110.4° | 0.0° |
| C6 | C7 | C8 | O1 | 75.2° | 180.0° |
| C6 | C7 | C13 | C14 | 35.9° | 175.0° |
| C6 | C7 | C13 | H13 | 84.1° | 55.0° |
| C6 | C7 | C13 | H13A | 155.9° | 65.0° |
| H6 | C6 | C7 | C13 | 123.9° | 44.9° |
| H6 | C6 | C7 | C8 | 103.2° | 165.0° |
| H6 | C6 | C7 | H7 | 7.7° | 75.1° |
| H6A | C6 | C7 | C13 | 3.9° | 75.0° |
| H6A | C6 | C7 | C8 | 136.8° | 45.0° |
| H6A | C6 | C7 | H7 | 112.3° | 165.0° |
| C13 | C7 | C8 | H7 | 118.2° | 120.0° |
| C13 | C7 | C8 | O6 | 25.2° | 120.0° |
| C13 | C7 | C8 | O1 | 149.3° | 60.0° |
| C7 | C13 | C14 | H13 | 120.0° | 120.0° |
| C7 | C13 | C14 | H13A | 120.0° | 120.0° |
| C7 | C13 | H13 | H13A | 119.1° | 120.0° |
| C7 | C13 | C14 | O2 | 54.1° | 0.0° |
| C7 | C13 | C14 | O3 | 124.3° | 180.0° |
| C7 | C8 | O6 | O1 | 173.7° | 180.0° |
| C7 | C8 | O1 | HO1 | 174.3° | 180.0° |
| C8 | C7 | C13 | C14 | 173.6° | 65.0° |
| C8 | C7 | C13 | H13 | 53.6° | 175.0° |
| C8 | C7 | C13 | H13A | 66.4° | 55.0° |
| H7 | C7 | C8 | O6 | 143.3° | 120.0° |
| H7 | C7 | C8 | O1 | 31.1° | 60.0° |
| H7 | C7 | C13 | C14 | 72.0° | 55.0° |
| H7 | C7 | C13 | H13 | 168.0° | 65.0° |
| H7 | C7 | C13 | H13A | 48.0° | 175.0° |
| O6 | C8 | O1 | HO1 | 0.0° | 0.0° |
| C14 | C13 | H13 | H13A | 119.1° | 119.9° |
| C13 | C14 | O2 | O3 | 178.1° | 180.0° |
| C13 | C14 | O3 | HO3 | 178.2° | 180.0° |
| H13 | C13 | C14 | O2 | 174.0° | 120.0° |
| H13 | C13 | C14 | O3 | 4.3° | 60.0° |
| H13A | C13 | C14 | O2 | 65.9° | 120.0° |
| H13A | C13 | C14 | O3 | 115.7° | 60.0° |
| O2 | C14 | O3 | HO3 | 0.0° | 0.0° |
