0MQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C8 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| O3 | P1 | doub | 1.48Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O1 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | C1 | sing | 1.82Å | 1.82Å | |
| P1 | O2 | sing | 1.61Å | 1.62Å | |
| C1 | P2 | sing | 1.82Å | 1.81Å | |
| O5 | P2 | doub | 1.48Å | 1.61Å | |
| P2 | O4 | sing | 1.61Å | 1.50Å | |
| P2 | O6 | sing | 1.61Å | 1.51Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 112.2° | 109.5° |
| C5 | C6 | C7 | 112.5° | 109.5° |
| C6 | C5 | H13 | 108.8° | 109.5° |
| C6 | C5 | H14 | 108.8° | 109.5° |
| C5 | C6 | H15 | 108.7° | 109.5° |
| C5 | C6 | H16 | 108.7° | 109.5° |
| C5 | C4 | C3 | 111.6° | 109.4° |
| C5 | C4 | H11 | 109.0° | 109.5° |
| C5 | C4 | H12 | 108.9° | 109.5° |
| C4 | C5 | H13 | 108.8° | 109.5° |
| C4 | C5 | H14 | 108.8° | 109.4° |
| C6 | C7 | C8 | 110.2° | 109.5° |
| C7 | C6 | H15 | 108.7° | 109.5° |
| C7 | C6 | H16 | 108.7° | 109.5° |
| C6 | C7 | H17 | 109.3° | 109.5° |
| C6 | C7 | H18 | 109.3° | 109.5° |
| C7 | C8 | C3 | 111.1° | 109.4° |
| C8 | C7 | H17 | 109.3° | 109.5° |
| C8 | C7 | H18 | 109.3° | 109.5° |
| C7 | C8 | H19 | 109.1° | 109.5° |
| C7 | C8 | H20 | 109.0° | 109.5° |
| C4 | C3 | C8 | 109.4° | 109.5° |
| C4 | C3 | N1 | 111.4° | 109.5° |
| C4 | C3 | H10 | 108.4° | 109.5° |
| C3 | C4 | H11 | 108.9° | 109.4° |
| C3 | C4 | H12 | 109.0° | 109.5° |
| C8 | C3 | N1 | 109.6° | 109.4° |
| C8 | C3 | H10 | 108.4° | 109.5° |
| C3 | C8 | H19 | 109.1° | 109.5° |
| C3 | C8 | H20 | 109.1° | 109.5° |
| C3 | N1 | C2 | 120.3° | 111.0° |
| C3 | N1 | H8 | 106.7° | 111.1° |
| N1 | C3 | H10 | 109.4° | 109.5° |
| O3 | P1 | O1 | 117.5° | 109.5° |
| O3 | P1 | C1 | 109.6° | 109.5° |
| O3 | P1 | O2 | 106.8° | 109.4° |
| N1 | C2 | C1 | 108.6° | 109.5° |
| N1 | C2 | H6 | 109.7° | 109.5° |
| N1 | C2 | H7 | 109.7° | 109.5° |
| C2 | N1 | H8 | 106.7° | 111.0° |
| C2 | C1 | P1 | 111.4° | 109.5° |
| C2 | C1 | P2 | 108.5° | 109.5° |
| C2 | C1 | H3 | 111.6° | 109.5° |
| C1 | C2 | H6 | 109.7° | 109.4° |
| C1 | C2 | H7 | 109.7° | 109.5° |
| O1 | P1 | C1 | 106.8° | 109.5° |
| O1 | P1 | O2 | 108.0° | 109.5° |
| P1 | O1 | H5 | 109.5° | 114.0° |
| C1 | P1 | O2 | 107.8° | 109.4° |
| P1 | C1 | P2 | 109.5° | 109.4° |
| P1 | C1 | H3 | 107.9° | 109.5° |
| P1 | O2 | H4 | 109.5° | 114.1° |
| C1 | P2 | O5 | 107.5° | 109.5° |
| C1 | P2 | O4 | 107.7° | 109.5° |
| C1 | P2 | O6 | 107.4° | 109.5° |
| P2 | C1 | H3 | 108.0° | 109.5° |
| O5 | P2 | O4 | 106.0° | 109.4° |
| O5 | P2 | O6 | 108.6° | 109.5° |
| O4 | P2 | O6 | 119.2° | 109.4° |
| P2 | O4 | H2 | 109.5° | 114.0° |
| P2 | O6 | H1 | 109.5° | 114.0° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.4° | 109.4° |
| H17 | C7 | H18 | 109.4° | 109.5° |
| H19 | C8 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H13 | 120.4° | 120.0° |
| C6 | C5 | C4 | H14 | 120.4° | 120.0° |
| C5 | C6 | C7 | H15 | 120.5° | 120.0° |
| C5 | C6 | C7 | H16 | 120.5° | 120.0° |
| C5 | C6 | C7 | C8 | 53.4° | 60.0° |
| C6 | C5 | C4 | C3 | 52.9° | 60.0° |
| C6 | C5 | C4 | H11 | 67.4° | 180.0° |
| C6 | C5 | C4 | H12 | 173.2° | 60.0° |
| C6 | C5 | H13 | H14 | 118.7° | 120.0° |
| C5 | C6 | H15 | H16 | 118.6° | 120.0° |
| C5 | C6 | C7 | H17 | 66.7° | 60.0° |
| C5 | C6 | C7 | H18 | 173.5° | 180.0° |
| C4 | C5 | C6 | C7 | 51.3° | 60.0° |
| C5 | C4 | C3 | H11 | 120.3° | 120.0° |
| C5 | C4 | C3 | H12 | 120.3° | 120.0° |
| C5 | C4 | C3 | C8 | 56.8° | 60.0° |
| C5 | C4 | C3 | N1 | 178.2° | 180.0° |
| C5 | C4 | C3 | H10 | 61.3° | 60.0° |
| C5 | C4 | H11 | H12 | 119.0° | 120.0° |
| C4 | C5 | H13 | H14 | 118.7° | 120.0° |
| C4 | C5 | C6 | H15 | 171.7° | 180.0° |
| C4 | C5 | C6 | H16 | 69.2° | 60.0° |
| C6 | C7 | C8 | H17 | 120.1° | 120.0° |
| C6 | C7 | C8 | H18 | 120.1° | 120.0° |
| C6 | C7 | C8 | C3 | 58.2° | 60.0° |
| C7 | C6 | C5 | H13 | 171.7° | 60.0° |
| C7 | C6 | C5 | H14 | 69.2° | 180.0° |
| C7 | C6 | H15 | H16 | 118.6° | 120.0° |
| C6 | C7 | H17 | H18 | 119.6° | 120.0° |
| C6 | C7 | C8 | H19 | 178.4° | 60.0° |
| C6 | C7 | C8 | H20 | 62.1° | 179.9° |
| C7 | C8 | C3 | C4 | 59.9° | 60.0° |
| C7 | C8 | C3 | H19 | 120.2° | 120.0° |
| C7 | C8 | C3 | H20 | 120.2° | 120.0° |
| C7 | C8 | C3 | N1 | 177.6° | 180.0° |
| C7 | C8 | C3 | H10 | 58.2° | 60.0° |
| C8 | C7 | C6 | H15 | 173.9° | 180.0° |
| C8 | C7 | C6 | H16 | 67.1° | 60.0° |
| C8 | C7 | H17 | H18 | 119.7° | 120.0° |
| C7 | C8 | H19 | H20 | 119.2° | 120.0° |
| C4 | C3 | C8 | N1 | 122.5° | 120.0° |
| C4 | C3 | C8 | H10 | 118.1° | 120.0° |
| C4 | C3 | N1 | H10 | 119.9° | 120.0° |
| C4 | C3 | N1 | C2 | 80.0° | 85.0° |
| C4 | C3 | N1 | H8 | 158.5° | 151.0° |
| C3 | C4 | H11 | H12 | 119.0° | 120.0° |
| C3 | C4 | C5 | H13 | 173.3° | 60.0° |
| C3 | C4 | C5 | H14 | 67.5° | 180.0° |
| C4 | C3 | C8 | H19 | 179.8° | 60.0° |
| C4 | C3 | C8 | H20 | 60.3° | 180.0° |
| C8 | C3 | N1 | H10 | 118.8° | 120.0° |
| C8 | C3 | N1 | C2 | 158.7° | 155.0° |
| C8 | C3 | N1 | H8 | 37.2° | 31.1° |
| C8 | C3 | C4 | H11 | 63.5° | 180.0° |
| C8 | C3 | C4 | H12 | 177.1° | 60.0° |
| C3 | C8 | C7 | H17 | 61.9° | 60.0° |
| C3 | C8 | C7 | H18 | 178.3° | 179.9° |
| C3 | C8 | H19 | H20 | 119.3° | 120.0° |
| C3 | N1 | C2 | H8 | 121.5° | 124.0° |
| C3 | N1 | C2 | C1 | 146.3° | 180.0° |
| C3 | N1 | C2 | H6 | 26.4° | 60.0° |
| C3 | N1 | C2 | H7 | 93.9° | 60.0° |
| N1 | C3 | C4 | H11 | 57.9° | 60.1° |
| N1 | C3 | C4 | H12 | 61.5° | 60.0° |
| N1 | C3 | C8 | H19 | 57.3° | 60.0° |
| N1 | C3 | C8 | H20 | 62.2° | 60.0° |
| O3 | P1 | C1 | C2 | 27.1° | 59.9° |
| O3 | P1 | O1 | C1 | 123.5° | 120.1° |
| O3 | P1 | O1 | O2 | 120.8° | 120.0° |
| O3 | P1 | C1 | O2 | 115.8° | 119.9° |
| O3 | P1 | C1 | P2 | 92.8° | 60.0° |
| O3 | P1 | C1 | H3 | 149.9° | 180.0° |
| O3 | P1 | O2 | H4 | 0.0° | 60.0° |
| O3 | P1 | O1 | H5 | 0.0° | 60.0° |
| N1 | C2 | C1 | H6 | 119.9° | 120.0° |
| N1 | C2 | C1 | H7 | 119.8° | 120.1° |
| N1 | C2 | C1 | P1 | 164.0° | 60.0° |
| N1 | C2 | C1 | P2 | 75.5° | 60.0° |
| N1 | C2 | C1 | H3 | 43.3° | 180.0° |
| N1 | C2 | H6 | H7 | 120.4° | 120.0° |
| C2 | N1 | C3 | H10 | 40.0° | 35.0° |
| C2 | C1 | P1 | O1 | 101.2° | 180.0° |
| C2 | C1 | P1 | P2 | 119.9° | 120.0° |
| C2 | C1 | P1 | H3 | 122.8° | 120.0° |
| C2 | C1 | P1 | O2 | 142.9° | 60.0° |
| C2 | C1 | P2 | H3 | 121.1° | 120.0° |
| C2 | C1 | P2 | O5 | 63.3° | 60.0° |
| C2 | C1 | P2 | O4 | 50.5° | 60.0° |
| C2 | C1 | P2 | O6 | 180.0° | 180.0° |
| C1 | C2 | H6 | H7 | 120.4° | 120.0° |
| C1 | C2 | N1 | H8 | 92.2° | 56.0° |
| O1 | P1 | C1 | O2 | 115.9° | 120.0° |
| O1 | P1 | C1 | P2 | 138.9° | 60.0° |
| O1 | P1 | C1 | H3 | 21.6° | 59.9° |
| O1 | P1 | O2 | H4 | 127.3° | 180.0° |
| P1 | C1 | P2 | H3 | 117.3° | 120.0° |
| P1 | C1 | P2 | O5 | 58.4° | 180.0° |
| P1 | C1 | P2 | O4 | 172.2° | 60.0° |
| P1 | C1 | P2 | O6 | 58.3° | 60.0° |
| C1 | P1 | O2 | H4 | 117.7° | 60.0° |
| C1 | P1 | O1 | H5 | 123.5° | 60.1° |
| P1 | C1 | C2 | H6 | 44.1° | 180.0° |
| P1 | C1 | C2 | H7 | 76.2° | 60.1° |
| O2 | P1 | C1 | P2 | 23.0° | 180.0° |
| O2 | P1 | C1 | H3 | 94.3° | 60.0° |
| O2 | P1 | O1 | H5 | 120.8° | 180.0° |
| C1 | P2 | O5 | O4 | 114.9° | 120.0° |
| C1 | P2 | O5 | O6 | 115.9° | 120.0° |
| C1 | P2 | O4 | O6 | 122.5° | 120.0° |
| C1 | P2 | O6 | H1 | 116.0° | 180.0° |
| C1 | P2 | O4 | H2 | 114.8° | 60.0° |
| P2 | C1 | C2 | H6 | 164.6° | 60.0° |
| P2 | C1 | C2 | H7 | 44.4° | 180.0° |
| O5 | P2 | O4 | O6 | 122.7° | 119.9° |
| O5 | P2 | O6 | H1 | 0.0° | 59.9° |
| O5 | P2 | O4 | H2 | 0.0° | 180.0° |
| O5 | P2 | C1 | H3 | 175.6° | 60.0° |
| O4 | P2 | O6 | H1 | 121.4° | 60.0° |
| O4 | P2 | C1 | H3 | 70.6° | 180.0° |
| O6 | P2 | O4 | H2 | 122.7° | 60.0° |
| O6 | P2 | C1 | H3 | 58.9° | 60.0° |
| H3 | C1 | C2 | H6 | 76.5° | 60.0° |
| H3 | C1 | C2 | H7 | 163.2° | 60.0° |
| H6 | C2 | N1 | H8 | 147.9° | 64.0° |
| H7 | C2 | N1 | H8 | 27.6° | 176.0° |
| H8 | N1 | C3 | H10 | 81.6° | 88.9° |
| H10 | C3 | C4 | H11 | 178.4° | 60.0° |
| H10 | C3 | C4 | H12 | 59.0° | NaN° |
| H10 | C3 | C8 | H19 | 62.1° | 180.0° |
| H10 | C3 | C8 | H20 | 178.4° | 60.0° |
| H11 | C4 | C5 | H13 | 53.0° | 60.0° |
| H11 | C4 | C5 | H14 | 172.1° | 60.0° |
| H12 | C4 | C5 | H13 | 66.4° | 180.0° |
| H12 | C4 | C5 | H14 | 52.8° | 60.0° |
| H13 | C5 | C6 | H15 | 67.8° | 60.0° |
| H13 | C5 | C6 | H16 | 51.2° | 180.0° |
| H14 | C5 | C6 | H15 | 51.3° | 60.0° |
| H14 | C5 | C6 | H16 | 170.4° | 60.0° |
| H15 | C6 | C7 | H17 | 53.8° | 60.0° |
| H15 | C6 | C7 | H18 | 66.0° | 60.0° |
| H16 | C6 | C7 | H17 | 172.8° | 180.0° |
| H16 | C6 | C7 | H18 | 53.1° | 60.0° |
| H17 | C7 | C8 | H19 | 58.3° | 180.0° |
| H17 | C7 | C8 | H20 | 177.8° | 59.9° |
| H18 | C7 | C8 | H19 | 61.5° | 60.0° |
| H18 | C7 | C8 | H20 | 58.0° | 60.1° |
