A1B68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | doub | 1.30Å | 1.32Å | |
| N3 | C5 | sing | 1.37Å | 1.32Å | |
| C5 | N2 | sing | 1.37Å | 1.33Å | |
| O1 | P1 | doub | 1.48Å | 1.52Å | |
| O2 | P1 | sing | 1.61Å | 1.52Å | |
| O4 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.62Å | |
| N2 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C12 | sing | 1.43Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C11 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | N1 | doub | 1.29Å | 1.29Å | |
| C10 | C9 | sing | 1.48Å | 1.43Å | |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.25Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | N3 | 119.7° | 120.0° |
| N4 | C5 | N2 | 120.1° | 120.0° |
| C5 | N4 | H20 | 112.0° | 120.0° |
| N3 | C5 | N2 | 120.2° | 120.0° |
| C5 | N3 | H1 | 120.0° | 120.0° |
| C5 | N3 | H2 | 120.0° | 120.0° |
| C5 | N2 | C4 | 125.4° | 120.0° |
| C5 | N2 | H19 | 117.3° | 120.0° |
| O1 | P1 | O2 | 113.6° | 109.5° |
| O1 | P1 | O4 | 112.4° | 109.5° |
| O1 | P1 | O5 | 106.6° | 109.4° |
| O2 | P1 | O4 | 113.1° | 109.5° |
| O2 | P1 | O5 | 105.4° | 109.4° |
| P1 | O2 | H21 | 109.5° | 114.0° |
| O4 | P1 | O5 | 104.9° | 109.5° |
| P1 | O4 | H22 | 109.5° | 114.0° |
| P1 | O5 | C12 | 120.4° | 123.0° |
| N2 | C4 | C3 | 111.0° | 109.5° |
| N2 | C4 | H3 | 109.0° | 109.5° |
| N2 | C4 | H4 | 109.1° | 109.5° |
| C4 | N2 | H19 | 117.3° | 120.0° |
| C4 | C3 | C2 | 113.0° | 109.5° |
| C3 | C4 | H3 | 109.1° | 109.5° |
| C3 | C4 | H4 | 109.1° | 109.4° |
| C4 | C3 | H16 | 108.6° | 109.4° |
| C4 | C3 | H17 | 108.6° | 109.5° |
| C3 | C2 | C1 | 114.0° | 109.5° |
| C3 | C2 | H14 | 108.3° | 109.5° |
| C3 | C2 | H15 | 108.3° | 109.5° |
| C2 | C3 | H16 | 108.6° | 109.5° |
| C2 | C3 | H17 | 108.6° | 109.5° |
| O5 | C12 | C11 | 112.3° | 109.5° |
| O5 | C12 | H12 | 108.7° | 109.4° |
| O5 | C12 | H13 | 108.8° | 109.5° |
| C12 | C11 | C9 | 122.6° | 120.5° |
| C12 | C11 | C13 | 119.4° | 120.5° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H13 | 108.8° | 109.5° |
| C2 | C1 | N1 | 115.3° | 109.5° |
| C2 | C1 | H10 | 108.0° | 109.5° |
| C2 | C1 | H11 | 108.0° | 109.5° |
| C1 | C2 | H14 | 108.3° | 109.5° |
| C1 | C2 | H15 | 108.3° | 109.5° |
| C9 | C11 | C13 | 117.9° | 119.1° |
| C11 | C9 | C10 | 122.2° | 121.0° |
| C11 | C9 | C8 | 117.8° | 118.1° |
| C11 | C13 | N5 | 123.4° | 121.1° |
| C11 | C13 | H9 | 118.3° | 119.5° |
| C1 | N1 | C10 | 126.5° | 120.0° |
| N1 | C1 | H10 | 108.0° | 109.4° |
| N1 | C1 | H11 | 108.0° | 109.5° |
| N1 | C10 | C9 | 125.2° | 120.0° |
| N1 | C10 | H8 | 117.4° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.9° |
| C9 | C10 | H8 | 117.4° | 120.0° |
| C9 | C8 | C6 | 120.0° | 118.9° |
| C9 | C8 | O3 | 119.5° | 120.6° |
| C13 | N5 | C6 | 119.8° | 122.1° |
| N5 | C13 | H9 | 118.3° | 119.4° |
| N5 | C6 | C8 | 121.2° | 120.8° |
| N5 | C6 | C7 | 117.4° | 119.6° |
| C6 | C8 | O3 | 120.6° | 120.6° |
| C8 | C6 | C7 | 121.3° | 119.6° |
| C8 | O3 | H18 | 109.5° | 114.0° |
| C6 | C7 | H5 | 109.5° | 109.4° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.4° |
| H16 | C3 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | N3 | N2 | 179.6° | 179.9° |
| N4 | C5 | N2 | C4 | 179.5° | 0.0° |
| N4 | C5 | N3 | H1 | 179.6° | 180.0° |
| N4 | C5 | N3 | H2 | 0.4° | 0.1° |
| N4 | C5 | N2 | H19 | 0.5° | 180.0° |
| N3 | C5 | N2 | C4 | 0.9° | 180.0° |
| C5 | N3 | H1 | H2 | 180.0° | 179.9° |
| N3 | C5 | N2 | H19 | 179.1° | 0.1° |
| N3 | C5 | N4 | H20 | 179.6° | 180.0° |
| C5 | N2 | C4 | H19 | 180.0° | 180.0° |
| C5 | N2 | C4 | C3 | 129.2° | 180.0° |
| N2 | C5 | N3 | H1 | 0.0° | 0.1° |
| N2 | C5 | N3 | H2 | 180.0° | 180.0° |
| C5 | N2 | C4 | H3 | 9.0° | 59.9° |
| C5 | N2 | C4 | H4 | 110.5° | 60.0° |
| N2 | C5 | N4 | H20 | 0.0° | 0.0° |
| O1 | P1 | O2 | O4 | 129.6° | 120.0° |
| O1 | P1 | O2 | O5 | 116.3° | 120.0° |
| O1 | P1 | O4 | O5 | 115.4° | 120.0° |
| O1 | P1 | O5 | C12 | 56.5° | 55.0° |
| O1 | P1 | O2 | H21 | 0.0° | 60.0° |
| O1 | P1 | O4 | H22 | 0.0° | 180.0° |
| O2 | P1 | O4 | O5 | 114.4° | 120.0° |
| O2 | P1 | O5 | C12 | 177.5° | 175.0° |
| O2 | P1 | O4 | H22 | 130.3° | 60.0° |
| O4 | P1 | O5 | C12 | 62.8° | 65.0° |
| O4 | P1 | O2 | H21 | 129.7° | 60.1° |
| P1 | O5 | C12 | C11 | 168.4° | 180.0° |
| P1 | O5 | C12 | H12 | 71.2° | 60.0° |
| P1 | O5 | C12 | H13 | 48.0° | 60.0° |
| O5 | P1 | O2 | H21 | 116.3° | 179.9° |
| O5 | P1 | O4 | H22 | 115.4° | 60.0° |
| N2 | C4 | C3 | H3 | 120.2° | 120.1° |
| N2 | C4 | C3 | H4 | 120.3° | 120.0° |
| N2 | C4 | C3 | C2 | 65.1° | 180.0° |
| N2 | C4 | H3 | H4 | 119.3° | 120.0° |
| N2 | C4 | C3 | H16 | 55.4° | 60.0° |
| N2 | C4 | C3 | H17 | 174.4° | 59.9° |
| C4 | C3 | C2 | H16 | 120.5° | 119.9° |
| C4 | C3 | C2 | H17 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 85.4° | 180.0° |
| C3 | C4 | H3 | H4 | 119.3° | 119.9° |
| C4 | C3 | C2 | H14 | 35.2° | 60.0° |
| C4 | C3 | C2 | H15 | 153.9° | 60.0° |
| C4 | C3 | H16 | H17 | 118.4° | 120.0° |
| C3 | C4 | N2 | H19 | 50.8° | 0.0° |
| C3 | C2 | C1 | H14 | 120.7° | 120.0° |
| C3 | C2 | C1 | H15 | 120.6° | 120.0° |
| C3 | C2 | C1 | N1 | 95.7° | 180.0° |
| C2 | C3 | C4 | H3 | 174.7° | 59.9° |
| C2 | C3 | C4 | H4 | 55.2° | 60.0° |
| C3 | C2 | C1 | H10 | 25.1° | 60.0° |
| C3 | C2 | C1 | H11 | 143.4° | 60.0° |
| C3 | C2 | H14 | H15 | 117.9° | 120.0° |
| C2 | C3 | H16 | H17 | 118.4° | 120.1° |
| O5 | C12 | C11 | H12 | 120.4° | 120.0° |
| O5 | C12 | C11 | H13 | 120.4° | 120.0° |
| O5 | C12 | C11 | C9 | 69.2° | 180.0° |
| O5 | C12 | C11 | C13 | 111.7° | 0.3° |
| O5 | C12 | H12 | H13 | 118.7° | 120.0° |
| C12 | C11 | C9 | C13 | 179.2° | 179.7° |
| C12 | C11 | C9 | C10 | 0.8° | 0.0° |
| C12 | C11 | C9 | C8 | 180.0° | 180.0° |
| C12 | C11 | C13 | N5 | 179.8° | 180.0° |
| C12 | C11 | C13 | H9 | 0.2° | 0.0° |
| C11 | C12 | H12 | H13 | 118.7° | 120.0° |
| C2 | C1 | N1 | H10 | 120.9° | 120.0° |
| C2 | C1 | N1 | H11 | 120.9° | 120.1° |
| C2 | C1 | N1 | C10 | 2.3° | 115.0° |
| C2 | C1 | H10 | H11 | 117.3° | 120.0° |
| C1 | C2 | H14 | H15 | 118.0° | 120.0° |
| C1 | C2 | C3 | H16 | 154.1° | 60.0° |
| C1 | C2 | C3 | H17 | 35.1° | 60.0° |
| C11 | C9 | C10 | N1 | 176.6° | 180.0° |
| C11 | C9 | C10 | C8 | 179.2° | 180.0° |
| C9 | C11 | C13 | N5 | 0.6° | 0.3° |
| C11 | C9 | C8 | C6 | 0.7° | 0.0° |
| C11 | C9 | C8 | O3 | 179.9° | 179.9° |
| C11 | C9 | C10 | H8 | 3.4° | 0.0° |
| C9 | C11 | C13 | H9 | 179.4° | 179.7° |
| C9 | C11 | C12 | H12 | 51.2° | 60.1° |
| C9 | C11 | C12 | H13 | 170.4° | 59.9° |
| C13 | C11 | C9 | C10 | 180.0° | 179.7° |
| C13 | C11 | C9 | C8 | 0.8° | 0.3° |
| C11 | C13 | N5 | H9 | 180.0° | 180.0° |
| C11 | C13 | N5 | C6 | 0.3° | 0.0° |
| C13 | C11 | C12 | H12 | 127.9° | 120.3° |
| C13 | C11 | C12 | H13 | 8.7° | 119.7° |
| C1 | N1 | C10 | C9 | 177.2° | 180.0° |
| C1 | N1 | C10 | H8 | 2.8° | 0.0° |
| N1 | C1 | H10 | H11 | 117.3° | 120.0° |
| N1 | C1 | C2 | H14 | 143.6° | 60.0° |
| N1 | C1 | C2 | H15 | 25.0° | 59.9° |
| N1 | C10 | C9 | H8 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 2.6° | 0.0° |
| C10 | N1 | C1 | H10 | 118.6° | 125.0° |
| C10 | N1 | C1 | H11 | 123.1° | 5.0° |
| C10 | C9 | C8 | C6 | 179.9° | 180.0° |
| C10 | C9 | C8 | O3 | 0.7° | 0.0° |
| C9 | C8 | C6 | N5 | 0.4° | 0.3° |
| C9 | C8 | C6 | O3 | 179.4° | 180.0° |
| C9 | C8 | C6 | C7 | 179.5° | 180.0° |
| C8 | C9 | C10 | H8 | 177.4° | 180.0° |
| C9 | C8 | O3 | H18 | 180.0° | 90.0° |
| C13 | N5 | C6 | C8 | 0.1° | 0.3° |
| C13 | N5 | C6 | C7 | 179.8° | 180.0° |
| N5 | C6 | C8 | C7 | 179.9° | 179.7° |
| N5 | C6 | C8 | O3 | 179.8° | 179.8° |
| N5 | C6 | C7 | H5 | 0.0° | 90.2° |
| N5 | C6 | C7 | H6 | 120.0° | 29.7° |
| N5 | C6 | C7 | H7 | 120.0° | 149.7° |
| C6 | N5 | C13 | H9 | 179.8° | 180.0° |
| C8 | C6 | C7 | H5 | 179.9° | 90.0° |
| C8 | C6 | C7 | H6 | 60.1° | 150.0° |
| C8 | C6 | C7 | H7 | 59.9° | 30.0° |
| C6 | C8 | O3 | H18 | 0.6° | 90.0° |
| O3 | C8 | C6 | C7 | 0.1° | 0.0° |
| C6 | C7 | H5 | H6 | 120.0° | 119.9° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| H3 | C4 | C3 | H16 | 64.8° | 60.1° |
| H3 | C4 | C3 | H17 | 54.1° | 180.0° |
| H3 | C4 | N2 | H19 | 171.0° | 120.0° |
| H4 | C4 | C3 | H16 | 175.7° | 180.0° |
| H4 | C4 | C3 | H17 | 65.4° | 60.1° |
| H4 | C4 | N2 | H19 | 69.5° | 120.0° |
| H5 | C7 | H6 | H7 | 120.0° | 120.1° |
| H10 | C1 | C2 | H14 | 95.5° | 180.0° |
| H10 | C1 | C2 | H15 | 145.8° | 60.0° |
| H11 | C1 | C2 | H14 | 22.8° | 60.0° |
| H11 | C1 | C2 | H15 | 95.9° | 180.0° |
| H14 | C2 | C3 | H16 | 85.3° | 60.0° |
| H14 | C2 | C3 | H17 | 155.8° | 180.0° |
| H15 | C2 | C3 | H16 | 33.4° | 179.9° |
| H15 | C2 | C3 | H17 | 85.6° | 60.0° |
