868
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | P1 | doub | 1.48Å | 1.46Å | |
| O8 | P1 | sing | 1.61Å | 1.47Å | |
| P1 | O5 | sing | 1.61Å | 1.67Å | |
| P1 | O6 | sing | 1.61Å | 1.46Å | |
| O5 | C14 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| C14 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.57Å | |
| C10 | O4 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.56Å | |
| O3 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.56Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | S1 | sing | 1.81Å | 1.87Å | |
| S1 | C3 | sing | 1.71Å | 1.80Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | P1 | O8 | 118.3° | 109.5° |
| O7 | P1 | O5 | 97.9° | 109.4° |
| O7 | P1 | O6 | 118.1° | 109.5° |
| O8 | P1 | O5 | 100.1° | 109.5° |
| O8 | P1 | O6 | 116.1° | 109.5° |
| P1 | O8 | H18 | 109.5° | 114.0° |
| O5 | P1 | O6 | 99.7° | 109.5° |
| P1 | O5 | C14 | 123.1° | 123.0° |
| P1 | O6 | H17 | 109.5° | 114.0° |
| O5 | C14 | C11 | 107.0° | 109.5° |
| O5 | C14 | H19 | 110.1° | 109.5° |
| O5 | C14 | H20 | 110.1° | 109.4° |
| C12 | C11 | C13 | 108.2° | 109.5° |
| C12 | C11 | C14 | 109.6° | 109.4° |
| C12 | C11 | C10 | 106.2° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| C11 | C12 | H22 | 109.4° | 109.5° |
| C11 | C12 | H23 | 109.5° | 109.4° |
| C13 | C11 | C14 | 108.7° | 109.5° |
| C13 | C11 | C10 | 110.5° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| C14 | C11 | C10 | 113.5° | 109.5° |
| C11 | C14 | H19 | 110.1° | 109.5° |
| C11 | C14 | H20 | 110.1° | 109.4° |
| C11 | C10 | O4 | 108.9° | 109.5° |
| C11 | C10 | C9 | 113.9° | 109.5° |
| C11 | C10 | H13 | 107.4° | 109.5° |
| O4 | C10 | C9 | 110.1° | 109.4° |
| O4 | C10 | H13 | 109.0° | 109.5° |
| C10 | O4 | H24 | 109.5° | 114.0° |
| C10 | C9 | O3 | 119.4° | 120.0° |
| C10 | C9 | N3 | 119.6° | 120.0° |
| C9 | C10 | H13 | 107.4° | 109.5° |
| O3 | C9 | N3 | 120.9° | 120.0° |
| C9 | N3 | C8 | 129.0° | 120.0° |
| C9 | N3 | H4 | 115.5° | 120.0° |
| N3 | C8 | C7 | 103.5° | 109.5° |
| C8 | N3 | H4 | 115.5° | 120.1° |
| N3 | C8 | H11 | 110.9° | 109.5° |
| N3 | C8 | H12 | 111.0° | 109.5° |
| C8 | C7 | C6 | 110.5° | 109.5° |
| C8 | C7 | H9 | 109.2° | 109.5° |
| C8 | C7 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 111.0° | 109.4° |
| C7 | C8 | H12 | 111.0° | 109.5° |
| C7 | C6 | O2 | 120.6° | 120.0° |
| C7 | C6 | N2 | 115.2° | 120.0° |
| C6 | C7 | H9 | 109.3° | 109.5° |
| C6 | C7 | H10 | 109.2° | 109.4° |
| O2 | C6 | N2 | 124.1° | 120.0° |
| C6 | N2 | C5 | 126.1° | 120.0° |
| C6 | N2 | H25 | 117.0° | 120.0° |
| N2 | C5 | C4 | 106.4° | 109.4° |
| N2 | C5 | H7 | 110.2° | 109.4° |
| N2 | C5 | H8 | 110.3° | 109.4° |
| C5 | N2 | H25 | 117.0° | 120.0° |
| C5 | C4 | S1 | 110.9° | 109.5° |
| C5 | C4 | H5 | 109.1° | 109.5° |
| C5 | C4 | H6 | 109.1° | 109.5° |
| C4 | C5 | H7 | 110.2° | 109.5° |
| C4 | C5 | H8 | 110.2° | 109.5° |
| C4 | S1 | C3 | 105.0° | 100.0° |
| S1 | C4 | H5 | 109.1° | 109.4° |
| S1 | C4 | H6 | 109.1° | 109.4° |
| S1 | C3 | C2 | 116.3° | 120.0° |
| S1 | C3 | O1 | 123.4° | 120.0° |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C1 | C2 | N1 | 110.3° | 109.4° |
| C1 | C2 | H26 | 108.5° | 109.5° |
| C2 | C1 | H27 | 109.5° | 109.5° |
| C2 | C1 | H28 | 109.4° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.4° |
| C3 | C2 | N1 | 109.6° | 109.5° |
| C2 | C3 | O1 | 120.3° | 120.0° |
| C3 | C2 | H26 | 108.4° | 109.5° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.5° | 111.0° |
| N1 | C2 | H26 | 109.2° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H23 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H27 | C1 | H28 | 109.5° | 109.4° |
| H27 | C1 | H29 | 109.5° | 109.5° |
| H28 | C1 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | P1 | O8 | O5 | 104.7° | 120.0° |
| O7 | P1 | O8 | O6 | 149.1° | 120.0° |
| O7 | P1 | O5 | O6 | 120.4° | 120.0° |
| O7 | P1 | O5 | C14 | 156.3° | 55.0° |
| O7 | P1 | O6 | H17 | 0.0° | 180.0° |
| O7 | P1 | O8 | H18 | 0.0° | 60.0° |
| O8 | P1 | O5 | O6 | 118.9° | 120.1° |
| O8 | P1 | O5 | C14 | 82.9° | 175.0° |
| O8 | P1 | O6 | H17 | 149.2° | 60.0° |
| P1 | O5 | C14 | C11 | 140.1° | 180.0° |
| O5 | P1 | O6 | H17 | 104.4° | 60.0° |
| O5 | P1 | O8 | H18 | 104.7° | 180.0° |
| P1 | O5 | C14 | H19 | 100.3° | 60.0° |
| P1 | O5 | C14 | H20 | 20.5° | 60.1° |
| O6 | P1 | O5 | C14 | 36.0° | 64.9° |
| O6 | P1 | O8 | H18 | 149.1° | 60.0° |
| O5 | C14 | C11 | C12 | 57.2° | 60.0° |
| O5 | C14 | C11 | C13 | 60.9° | 59.9° |
| O5 | C14 | C11 | H19 | 119.6° | 120.0° |
| O5 | C14 | C11 | H20 | 119.6° | 119.9° |
| O5 | C14 | C11 | C10 | 175.7° | 180.0° |
| O5 | C14 | H19 | H20 | 121.2° | 120.0° |
| C12 | C11 | C13 | C14 | 119.0° | 119.9° |
| C12 | C11 | C13 | C10 | 115.9° | 120.1° |
| C12 | C11 | C14 | C10 | 118.6° | 120.0° |
| C12 | C11 | C10 | O4 | 78.7° | 65.4° |
| C12 | C11 | C10 | C9 | 158.0° | 54.5° |
| C12 | C11 | C10 | H13 | 39.2° | 174.6° |
| C12 | C11 | C13 | H14 | 180.0° | 66.4° |
| C12 | C11 | C13 | H15 | 60.0° | 53.6° |
| C12 | C11 | C13 | H16 | 60.0° | 173.6° |
| C12 | C11 | C14 | H19 | 176.8° | 60.0° |
| C12 | C11 | C14 | H20 | 62.4° | 180.0° |
| C11 | C12 | H21 | H22 | 120.0° | 120.0° |
| C11 | C12 | H21 | H23 | 120.0° | 120.0° |
| C11 | C12 | H22 | H23 | 120.0° | 120.0° |
| C13 | C11 | C14 | C10 | 123.4° | 120.0° |
| C13 | C11 | C10 | O4 | 164.2° | 174.5° |
| C13 | C11 | C10 | C9 | 40.9° | 65.5° |
| C13 | C11 | C10 | H13 | 77.9° | 54.5° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H16 | 120.0° | 120.1° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| C13 | C11 | C14 | H19 | 58.7° | 180.0° |
| C13 | C11 | C14 | H20 | 179.5° | 60.0° |
| C13 | C11 | C12 | H21 | 180.0° | 60.0° |
| C13 | C11 | C12 | H22 | 60.0° | 180.0° |
| C13 | C11 | C12 | H23 | 60.0° | 60.0° |
| C14 | C11 | C10 | O4 | 41.8° | 54.5° |
| C14 | C11 | C10 | C9 | 81.5° | 174.5° |
| C14 | C11 | C10 | H13 | 159.7° | 65.5° |
| C14 | C11 | C13 | H14 | 61.1° | 53.6° |
| C14 | C11 | C13 | H15 | 179.0° | 173.6° |
| C14 | C11 | C13 | H16 | 59.0° | 66.5° |
| C11 | C14 | H19 | H20 | 121.2° | 120.0° |
| C14 | C11 | C12 | H21 | 61.6° | 60.0° |
| C14 | C11 | C12 | H22 | 58.4° | 60.0° |
| C14 | C11 | C12 | H23 | 178.3° | 180.0° |
| C11 | C10 | O4 | C9 | 125.6° | 120.0° |
| C11 | C10 | O4 | H13 | 116.8° | 120.0° |
| C11 | C10 | C9 | H13 | 118.8° | 120.0° |
| C11 | C10 | C9 | O3 | 33.3° | 67.1° |
| C11 | C10 | C9 | N3 | 146.7° | 112.9° |
| C10 | C11 | C13 | H14 | 64.1° | 173.6° |
| C10 | C11 | C13 | H15 | 55.9° | 66.4° |
| C10 | C11 | C13 | H16 | 175.9° | 53.5° |
| C10 | C11 | C14 | H19 | 64.7° | 60.0° |
| C10 | C11 | C14 | H20 | 56.1° | 60.0° |
| C10 | C11 | C12 | H21 | 61.4° | 180.0° |
| C10 | C11 | C12 | H22 | 178.6° | 60.0° |
| C10 | C11 | C12 | H23 | 58.7° | 60.0° |
| C11 | C10 | O4 | H24 | 180.0° | 60.0° |
| O4 | C10 | C9 | H13 | 118.6° | 120.0° |
| O4 | C10 | C9 | O3 | 89.4° | 172.9° |
| O4 | C10 | C9 | N3 | 90.6° | 7.0° |
| C10 | C9 | O3 | N3 | 180.0° | 180.0° |
| C10 | C9 | N3 | C8 | 0.0° | 175.0° |
| C10 | C9 | N3 | H4 | 180.0° | 5.0° |
| C9 | C10 | O4 | H24 | 54.5° | 60.0° |
| O3 | C9 | N3 | C8 | 180.0° | 5.0° |
| O3 | C9 | N3 | H4 | 0.1° | 175.0° |
| O3 | C9 | C10 | H13 | 152.1° | 52.9° |
| C9 | N3 | C8 | H4 | 180.0° | 179.9° |
| C9 | N3 | C8 | C7 | 125.4° | 180.0° |
| C9 | N3 | C8 | H11 | 6.3° | 60.1° |
| C9 | N3 | C8 | H12 | 115.6° | 60.0° |
| N3 | C9 | C10 | H13 | 28.0° | 127.0° |
| N3 | C8 | C7 | H11 | 119.0° | 120.0° |
| N3 | C8 | C7 | H12 | 119.1° | 120.1° |
| N3 | C8 | C7 | C6 | 145.4° | 180.0° |
| N3 | C8 | C7 | H9 | 25.2° | 60.0° |
| N3 | C8 | C7 | H10 | 94.5° | 60.1° |
| N3 | C8 | H11 | H12 | 122.8° | 120.0° |
| C8 | C7 | C6 | H9 | 120.2° | 120.1° |
| C8 | C7 | C6 | H10 | 120.2° | 120.0° |
| C8 | C7 | C6 | O2 | 90.2° | 0.1° |
| C8 | C7 | C6 | N2 | 92.8° | 180.0° |
| C7 | C8 | N3 | H4 | 54.7° | 0.1° |
| C8 | C7 | H9 | H10 | 119.5° | 120.0° |
| C7 | C8 | H11 | H12 | 122.8° | 120.0° |
| C7 | C6 | O2 | N2 | 176.7° | 180.0° |
| C7 | C6 | N2 | C5 | 178.5° | 180.0° |
| C6 | C7 | H9 | H10 | 119.5° | 119.9° |
| C6 | C7 | C8 | H11 | 95.6° | 60.0° |
| C6 | C7 | C8 | H12 | 26.3° | 59.9° |
| C7 | C6 | N2 | H25 | 1.5° | 0.0° |
| O2 | C6 | N2 | C5 | 1.6° | 0.0° |
| O2 | C6 | C7 | H9 | 149.7° | 120.0° |
| O2 | C6 | C7 | H10 | 30.0° | 120.0° |
| O2 | C6 | N2 | H25 | 178.4° | 180.0° |
| C6 | N2 | C5 | H25 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 119.5° | 180.0° |
| C6 | N2 | C5 | H7 | 0.0° | 60.0° |
| C6 | N2 | C5 | H8 | 121.0° | 60.0° |
| N2 | C6 | C7 | H9 | 27.3° | 59.9° |
| N2 | C6 | C7 | H10 | 147.0° | 60.0° |
| N2 | C5 | C4 | H7 | 119.5° | 119.9° |
| N2 | C5 | C4 | H8 | 119.6° | 120.0° |
| N2 | C5 | C4 | S1 | 168.0° | 180.0° |
| N2 | C5 | C4 | H5 | 71.8° | 60.0° |
| N2 | C5 | C4 | H6 | 47.8° | 60.0° |
| N2 | C5 | H7 | H8 | 121.5° | 120.0° |
| C5 | C4 | S1 | H5 | 120.2° | 120.0° |
| C5 | C4 | S1 | H6 | 120.2° | 120.1° |
| C5 | C4 | S1 | C3 | 162.9° | 180.0° |
| C5 | C4 | H5 | H6 | 119.4° | 120.1° |
| C4 | C5 | H7 | H8 | 121.4° | 120.1° |
| C4 | C5 | N2 | H25 | 60.5° | 0.0° |
| C4 | S1 | C3 | C2 | 85.8° | 180.0° |
| C4 | S1 | C3 | O1 | 97.1° | 0.0° |
| S1 | C4 | H5 | H6 | 119.3° | 119.9° |
| S1 | C4 | C5 | H7 | 48.5° | 60.0° |
| S1 | C4 | C5 | H8 | 72.5° | 60.0° |
| S1 | C3 | C2 | C1 | 84.6° | 80.0° |
| S1 | C3 | C2 | O1 | 177.2° | 180.0° |
| S1 | C3 | C2 | N1 | 153.4° | 160.0° |
| C3 | S1 | C4 | H5 | 42.7° | 60.0° |
| C3 | S1 | C4 | H6 | 76.9° | 60.0° |
| S1 | C3 | C2 | H26 | 34.3° | 40.0° |
| C1 | C2 | C3 | N1 | 122.0° | 120.0° |
| C1 | C2 | C3 | H26 | 118.9° | 120.0° |
| C1 | C2 | N1 | H26 | 119.1° | 120.0° |
| C1 | C2 | C3 | O1 | 98.2° | 100.0° |
| C1 | C2 | N1 | H1 | 180.0° | 64.0° |
| C1 | C2 | N1 | H2 | 60.0° | 60.0° |
| C2 | C1 | H27 | H28 | 120.0° | 120.0° |
| C2 | C1 | H27 | H29 | 120.0° | 120.0° |
| C2 | C1 | H28 | H29 | 120.0° | 120.0° |
| C3 | C2 | N1 | H26 | 118.6° | 120.0° |
| C3 | C2 | N1 | H1 | 57.7° | 176.1° |
| C3 | C2 | N1 | H2 | 177.7° | 60.0° |
| C3 | C2 | C1 | H27 | 180.0° | 60.0° |
| C3 | C2 | C1 | H28 | 60.0° | 180.0° |
| C3 | C2 | C1 | H29 | 60.0° | 60.0° |
| N1 | C2 | C3 | O1 | 23.8° | 20.0° |
| C2 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C2 | C1 | H27 | 58.4° | 60.0° |
| N1 | C2 | C1 | H28 | 178.4° | 60.0° |
| N1 | C2 | C1 | H29 | 61.6° | 180.0° |
| O1 | C3 | C2 | H26 | 142.9° | 140.0° |
| H1 | N1 | C2 | H26 | 60.9° | 56.0° |
| H2 | N1 | C2 | H26 | 59.1° | 180.0° |
| H4 | N3 | C8 | H11 | 173.7° | 120.0° |
| H4 | N3 | C8 | H12 | 64.4° | 120.0° |
| H5 | C4 | C5 | H7 | 168.7° | 59.9° |
| H5 | C4 | C5 | H8 | 47.7° | NaN° |
| H6 | C4 | C5 | H7 | 71.7° | 180.0° |
| H6 | C4 | C5 | H8 | 167.3° | 59.9° |
| H7 | C5 | N2 | H25 | 179.9° | 120.0° |
| H8 | C5 | N2 | H25 | 59.0° | 120.0° |
| H9 | C7 | C8 | H11 | 144.2° | 60.0° |
| H9 | C7 | C8 | H12 | 93.9° | 180.0° |
| H10 | C7 | C8 | H11 | 24.5° | 180.0° |
| H10 | C7 | C8 | H12 | 146.4° | 60.0° |
| H13 | C10 | O4 | H24 | 63.1° | 180.0° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| H21 | C12 | H22 | H23 | 120.0° | 120.0° |
| H26 | C2 | C1 | H27 | 61.1° | 179.9° |
| H26 | C2 | C1 | H28 | 58.8° | 60.0° |
| H26 | C2 | C1 | H29 | 178.8° | 60.0° |
| H27 | C1 | H28 | H29 | 120.0° | 120.0° |
