0MW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| O1 | P1 | doub | 1.48Å | 1.51Å | |
| O3 | P1 | sing | 1.61Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | N1 | sing | 1.47Å | 1.48Å | |
| C9 | P1 | sing | 1.82Å | 1.81Å | |
| C9 | P2 | sing | 1.82Å | 1.82Å | |
| P1 | O2 | sing | 1.61Å | 1.51Å | |
| O4 | P2 | doub | 1.48Å | 1.51Å | |
| P2 | O6 | sing | 1.61Å | 1.51Å | |
| P2 | O5 | sing | 1.61Å | 1.49Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| O6 | H5 | sing | 0.97Å | 0.95Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 109.4° | 109.5° |
| C2 | C3 | H18 | 109.5° | 109.4° |
| C2 | C3 | H19 | 109.5° | 109.5° |
| C3 | C2 | H20 | 109.5° | 109.4° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C3 | C2 | H22 | 109.5° | 109.5° |
| C3 | C4 | C5 | 112.7° | 109.5° |
| C3 | C4 | H16 | 108.6° | 109.5° |
| C3 | C4 | H17 | 108.7° | 109.5° |
| C4 | C3 | H18 | 109.5° | 109.5° |
| C4 | C3 | H19 | 109.5° | 109.5° |
| C4 | C5 | C6 | 108.1° | 109.5° |
| C4 | C5 | H14 | 109.8° | 109.5° |
| C4 | C5 | H15 | 109.8° | 109.5° |
| C5 | C4 | H16 | 108.7° | 109.5° |
| C5 | C4 | H17 | 108.6° | 109.5° |
| C5 | C6 | C7 | 112.2° | 109.5° |
| C5 | C6 | H12 | 108.8° | 109.5° |
| C5 | C6 | H13 | 108.8° | 109.5° |
| C6 | C5 | H14 | 109.8° | 109.5° |
| C6 | C5 | H15 | 109.8° | 109.5° |
| C6 | C7 | N1 | 108.3° | 109.5° |
| C6 | C7 | H10 | 109.8° | 109.5° |
| C6 | C7 | H11 | 109.8° | 109.5° |
| C7 | C6 | H12 | 108.8° | 109.5° |
| C7 | C6 | H13 | 108.8° | 109.5° |
| C7 | N1 | C8 | 111.3° | 111.0° |
| C7 | N1 | H8 | 109.0° | 111.0° |
| N1 | C7 | H10 | 109.8° | 109.5° |
| N1 | C7 | H11 | 109.8° | 109.5° |
| O1 | P1 | O3 | 112.7° | 109.5° |
| O1 | P1 | C9 | 102.3° | 109.5° |
| O1 | P1 | O2 | 113.8° | 109.5° |
| O3 | P1 | C9 | 105.5° | 109.4° |
| O3 | P1 | O2 | 114.0° | 109.5° |
| P1 | O3 | H2 | 109.5° | 113.9° |
| C9 | C8 | N1 | 113.7° | 109.5° |
| C8 | C9 | P1 | 110.9° | 109.5° |
| C8 | C9 | P2 | 114.5° | 109.5° |
| C8 | C9 | H3 | 109.9° | 109.5° |
| C9 | C8 | H6 | 108.4° | 109.4° |
| C9 | C8 | H7 | 108.4° | 109.5° |
| N1 | C8 | H6 | 108.4° | 109.5° |
| N1 | C8 | H7 | 108.4° | 109.5° |
| C8 | N1 | H8 | 109.0° | 111.0° |
| P1 | C9 | P2 | 108.0° | 109.5° |
| C9 | P1 | O2 | 107.3° | 109.4° |
| P1 | C9 | H3 | 106.7° | 109.4° |
| C9 | P2 | O4 | 100.3° | 109.5° |
| C9 | P2 | O6 | 107.3° | 109.5° |
| C9 | P2 | O5 | 107.5° | 109.5° |
| P2 | C9 | H3 | 106.6° | 109.5° |
| P1 | O2 | H1 | 109.5° | 114.0° |
| O4 | P2 | O6 | 115.4° | 109.5° |
| O4 | P2 | O5 | 113.5° | 109.5° |
| O6 | P2 | O5 | 111.6° | 109.5° |
| P2 | O6 | H5 | 109.5° | 114.0° |
| P2 | O5 | H4 | 109.5° | 114.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.4° | 109.5° |
| H20 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H18 | 120.0° | 119.9° |
| C2 | C3 | C4 | H19 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 173.7° | 180.0° |
| C2 | C3 | C4 | H16 | 65.8° | 60.1° |
| C2 | C3 | C4 | H17 | 53.2° | 60.0° |
| C2 | C3 | H18 | H19 | 120.0° | 120.0° |
| C3 | C2 | H20 | H21 | 120.0° | 120.0° |
| C3 | C2 | H20 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 120.0° | 120.1° |
| C3 | C4 | C5 | H16 | 120.4° | 120.0° |
| C3 | C4 | C5 | H17 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 151.7° | 180.0° |
| C3 | C4 | C5 | H14 | 31.9° | 60.0° |
| C3 | C4 | C5 | H15 | 88.5° | 60.0° |
| C3 | C4 | H16 | H17 | 118.5° | 120.0° |
| C4 | C3 | H18 | H19 | 120.1° | 120.1° |
| C4 | C3 | C2 | H20 | 180.0° | 60.0° |
| C4 | C3 | C2 | H21 | 60.0° | 60.0° |
| C4 | C3 | C2 | H22 | 60.0° | 180.0° |
| C4 | C5 | C6 | H14 | 119.8° | 120.0° |
| C4 | C5 | C6 | H15 | 119.8° | 120.0° |
| C4 | C5 | C6 | C7 | 99.2° | 180.0° |
| C4 | C5 | C6 | H12 | 21.2° | 60.0° |
| C4 | C5 | C6 | H13 | 140.4° | 60.0° |
| C4 | C5 | H14 | H15 | 120.6° | 120.0° |
| C5 | C4 | H16 | H17 | 118.5° | 120.0° |
| C5 | C4 | C3 | H18 | 53.7° | 60.1° |
| C5 | C4 | C3 | H19 | 66.3° | 60.0° |
| C5 | C6 | C7 | H12 | 120.4° | 120.0° |
| C5 | C6 | C7 | H13 | 120.4° | 120.0° |
| C5 | C6 | C7 | N1 | 147.8° | 180.0° |
| C5 | C6 | C7 | H10 | 28.0° | 60.0° |
| C5 | C6 | C7 | H11 | 92.4° | 60.0° |
| C5 | C6 | H12 | H13 | 118.8° | 120.0° |
| C6 | C5 | H14 | H15 | 120.6° | 120.0° |
| C6 | C5 | C4 | H16 | 87.9° | 60.0° |
| C6 | C5 | C4 | H17 | 31.2° | 60.0° |
| C6 | C7 | N1 | H10 | 119.8° | 120.0° |
| C6 | C7 | N1 | H11 | 119.8° | 120.0° |
| C6 | C7 | N1 | C8 | 140.6° | 180.0° |
| C6 | C7 | N1 | H8 | 20.3° | 56.1° |
| C6 | C7 | H10 | H11 | 120.6° | 120.0° |
| C7 | C6 | H12 | H13 | 118.7° | 120.0° |
| C7 | C6 | C5 | H14 | 141.1° | 60.0° |
| C7 | C6 | C5 | H15 | 20.6° | 60.0° |
| C7 | N1 | C8 | C9 | 96.2° | 180.0° |
| C7 | N1 | C8 | H8 | 120.3° | 124.0° |
| C7 | N1 | C8 | H6 | 24.4° | 60.0° |
| C7 | N1 | C8 | H7 | 143.2° | 60.0° |
| N1 | C7 | H10 | H11 | 120.6° | 120.0° |
| N1 | C7 | C6 | H12 | 91.8° | 60.0° |
| N1 | C7 | C6 | H13 | 27.4° | 60.0° |
| O1 | P1 | O3 | C9 | 110.8° | 120.0° |
| O1 | P1 | O3 | O2 | 131.8° | 120.1° |
| O1 | P1 | C9 | C8 | 143.9° | 60.0° |
| O1 | P1 | C9 | O2 | 120.1° | 120.0° |
| O1 | P1 | C9 | P2 | 90.0° | 179.9° |
| O1 | P1 | O2 | H1 | 0.0° | 180.0° |
| O1 | P1 | O3 | H2 | 0.0° | 60.0° |
| O1 | P1 | C9 | H3 | 24.2° | 60.0° |
| O3 | P1 | C9 | C8 | 25.9° | 60.0° |
| O3 | P1 | C9 | O2 | 121.9° | 120.0° |
| O3 | P1 | C9 | P2 | 152.0° | 60.0° |
| O3 | P1 | O2 | H1 | 131.2° | 59.9° |
| O3 | P1 | C9 | H3 | 93.8° | 180.0° |
| C9 | C8 | N1 | H6 | 120.6° | 119.9° |
| C9 | C8 | N1 | H7 | 120.6° | 120.0° |
| C8 | C9 | P1 | P2 | 126.1° | 120.0° |
| C8 | C9 | P1 | H3 | 119.7° | 120.0° |
| C8 | C9 | P2 | H3 | 121.8° | 120.0° |
| C8 | C9 | P1 | O2 | 96.0° | 180.0° |
| C8 | C9 | P2 | O4 | 163.1° | 60.0° |
| C8 | C9 | P2 | O6 | 42.2° | 180.0° |
| C8 | C9 | P2 | O5 | 78.0° | 60.0° |
| C9 | C8 | H6 | H7 | 118.1° | 120.0° |
| C9 | C8 | N1 | H8 | 24.1° | 56.0° |
| N1 | C8 | C9 | P1 | 172.3° | 60.0° |
| N1 | C8 | C9 | P2 | 49.9° | 60.0° |
| N1 | C8 | C9 | H3 | 70.0° | 180.0° |
| N1 | C8 | H6 | H7 | 118.1° | 120.0° |
| C8 | N1 | C7 | H10 | 99.6° | 60.0° |
| C8 | N1 | C7 | H11 | 20.8° | 60.0° |
| P1 | C9 | P2 | H3 | 114.3° | 120.0° |
| P1 | C9 | P2 | O4 | 72.9° | 180.0° |
| P1 | C9 | P2 | O6 | 166.1° | 60.0° |
| P1 | C9 | P2 | O5 | 45.9° | 60.0° |
| C9 | P1 | O2 | H1 | 112.4° | 60.0° |
| C9 | P1 | O3 | H2 | 110.8° | 180.0° |
| P1 | C9 | C8 | H6 | 67.1° | 60.0° |
| P1 | C9 | C8 | H7 | 51.7° | 180.0° |
| P2 | C9 | P1 | O2 | 30.1° | 60.0° |
| C9 | P2 | O4 | O6 | 115.0° | 120.0° |
| C9 | P2 | O4 | O5 | 114.4° | 120.0° |
| C9 | P2 | O6 | O5 | 117.6° | 120.0° |
| C9 | P2 | O5 | H4 | 110.0° | 60.0° |
| C9 | P2 | O6 | H5 | 110.9° | 180.0° |
| P2 | C9 | C8 | H6 | 170.5° | 179.9° |
| P2 | C9 | C8 | H7 | 70.7° | 60.0° |
| O2 | P1 | O3 | H2 | 131.8° | 60.1° |
| O2 | P1 | C9 | H3 | 144.3° | 60.0° |
| O4 | P2 | O6 | O5 | 131.5° | 120.0° |
| O4 | P2 | C9 | H3 | 41.3° | 60.0° |
| O4 | P2 | O5 | H4 | 0.0° | 179.9° |
| O4 | P2 | O6 | H5 | 0.0° | 60.0° |
| O6 | P2 | C9 | H3 | 79.6° | 60.0° |
| O6 | P2 | O5 | H4 | 132.5° | 60.0° |
| O5 | P2 | C9 | H3 | 160.2° | 180.0° |
| O5 | P2 | O6 | H5 | 131.5° | 60.0° |
| H3 | C9 | C8 | H6 | 50.6° | 60.0° |
| H3 | C9 | C8 | H7 | 169.4° | 60.0° |
| H6 | C8 | N1 | H8 | 144.7° | 63.9° |
| H7 | C8 | N1 | H8 | 96.5° | 176.0° |
| H8 | N1 | C7 | H10 | 140.1° | 63.9° |
| H8 | N1 | C7 | H11 | 99.5° | 176.0° |
| H10 | C7 | C6 | H12 | 148.4° | 180.0° |
| H10 | C7 | C6 | H13 | 92.4° | 60.0° |
| H11 | C7 | C6 | H12 | 28.0° | 60.0° |
| H11 | C7 | C6 | H13 | 147.2° | 180.0° |
| H12 | C6 | C5 | H14 | 98.5° | NaN° |
| H12 | C6 | C5 | H15 | 141.0° | 60.0° |
| H13 | C6 | C5 | H14 | 20.7° | 60.0° |
| H13 | C6 | C5 | H15 | 99.8° | NaN° |
| H14 | C5 | C4 | H16 | 152.3° | 180.0° |
| H14 | C5 | C4 | H17 | 88.6° | 60.0° |
| H15 | C5 | C4 | H16 | 31.9° | 60.0° |
| H15 | C5 | C4 | H17 | 151.0° | 180.0° |
| H16 | C4 | C3 | H18 | 174.2° | 180.0° |
| H16 | C4 | C3 | H19 | 54.2° | 60.0° |
| H17 | C4 | C3 | H18 | 66.8° | 59.9° |
| H17 | C4 | C3 | H19 | 173.2° | 180.0° |
| H18 | C3 | C2 | H20 | 60.0° | 180.0° |
| H18 | C3 | C2 | H21 | 60.0° | 60.0° |
| H18 | C3 | C2 | H22 | 179.9° | 60.1° |
| H19 | C3 | C2 | H20 | 60.0° | 60.0° |
| H19 | C3 | C2 | H21 | 180.0° | 180.0° |
| H19 | C3 | C2 | H22 | 60.0° | 59.9° |
| H20 | C2 | H21 | H22 | 120.0° | 120.0° |
