NSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S10 | doub | 1.42Å | 1.45Å | |
| S10 | O13 | doub | 1.42Å | 1.46Å | |
| S10 | O11 | sing | 1.52Å | 1.48Å | |
| S10 | C6 | sing | 1.81Å | 1.74Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| O1 | C25 | sing | 1.36Å | 1.32Å | |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | N32 | sing | 1.48Å | 1.39Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| N32 | O33 | sing | 1.22Å | 1.25Å | |
| N32 | O34 | doub | 1.22Å | 1.29Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S10 | O13 | 121.3° | 121.1° |
| O12 | S10 | O11 | 112.8° | 104.3° |
| O12 | S10 | C6 | 99.9° | 110.5° |
| O13 | S10 | O11 | 109.1° | 104.3° |
| O13 | S10 | C6 | 108.6° | 110.5° |
| O11 | S10 | C6 | 103.2° | 104.4° |
| S10 | O11 | H11 | 109.5° | 114.0° |
| S10 | C6 | C5 | 115.5° | 109.5° |
| S10 | C6 | H61 | 107.9° | 109.5° |
| S10 | C6 | H62 | 107.9° | 109.5° |
| C6 | C5 | O5 | 109.4° | 109.5° |
| C6 | C5 | C4 | 111.4° | 109.5° |
| C5 | C6 | H61 | 107.9° | 109.5° |
| C5 | C6 | H62 | 107.9° | 109.5° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| O5 | C5 | C4 | 111.3° | 109.4° |
| C5 | O5 | C1 | 116.6° | 114.1° |
| O5 | C5 | H5 | 108.9° | 109.5° |
| C5 | C4 | C3 | 115.0° | 109.1° |
| C5 | C4 | O4 | 111.7° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.5° |
| O5 | C1 | C2 | 115.8° | 109.4° |
| O5 | C1 | O1 | 105.0° | 109.5° |
| O5 | C1 | H1 | 109.9° | 109.5° |
| C2 | C1 | O1 | 107.7° | 109.5° |
| C1 | C2 | O2 | 107.2° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.1° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| C1 | O1 | C25 | 116.9° | 117.0° |
| O1 | C1 | H1 | 109.6° | 109.5° |
| O2 | C2 | C3 | 113.2° | 109.5° |
| O2 | C2 | H2 | 109.3° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 116.3° | 109.6° |
| C2 | C3 | C4 | 107.5° | 109.1° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C2 | C3 | H3 | 107.1° | 109.6° |
| O3 | C3 | C4 | 110.5° | 109.5° |
| O3 | C3 | H3 | 107.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 104.6° | 109.5° |
| C3 | C4 | H4 | 108.0° | 109.5° |
| C4 | C3 | H3 | 107.1° | 109.6° |
| O4 | C4 | H4 | 109.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O1 | C25 | C26 | 119.2° | 120.0° |
| O1 | C25 | C30 | 118.0° | 120.0° |
| C26 | C25 | C30 | 122.8° | 119.9° |
| C25 | C26 | C27 | 117.5° | 119.9° |
| C25 | C26 | H26 | 121.3° | 120.1° |
| C25 | C30 | C29 | 118.1° | 120.0° |
| C25 | C30 | H30 | 120.9° | 120.0° |
| C26 | C27 | C28 | 121.8° | 120.1° |
| C27 | C26 | H26 | 121.3° | 120.0° |
| C26 | C27 | H27 | 119.1° | 120.0° |
| C27 | C28 | N32 | 118.6° | 120.0° |
| C27 | C28 | C29 | 120.4° | 120.1° |
| C28 | C27 | H27 | 119.1° | 119.9° |
| N32 | C28 | C29 | 121.0° | 119.9° |
| C28 | N32 | O33 | 115.2° | 120.0° |
| C28 | N32 | O34 | 122.2° | 120.0° |
| C28 | C29 | C30 | 119.5° | 120.0° |
| C28 | C29 | H29 | 120.3° | 120.0° |
| O33 | N32 | O34 | 122.6° | 120.0° |
| C29 | C30 | H30 | 121.0° | 120.0° |
| C30 | C29 | H29 | 120.3° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S10 | O13 | O11 | 133.6° | 116.7° |
| O12 | S10 | O13 | C6 | 114.5° | 131.5° |
| O12 | S10 | O11 | C6 | 106.8° | 116.0° |
| O12 | S10 | C6 | C5 | 174.3° | 68.4° |
| O12 | S10 | O11 | H11 | 137.8° | 64.0° |
| O12 | S10 | C6 | H61 | 53.4° | 171.6° |
| O12 | S10 | C6 | H62 | 64.8° | 51.6° |
| O13 | S10 | O11 | C6 | 115.3° | 116.1° |
| O13 | S10 | C6 | C5 | 57.8° | 68.4° |
| O13 | S10 | O11 | H11 | 0.0° | 63.9° |
| O13 | S10 | C6 | H61 | 178.7° | 51.6° |
| O13 | S10 | C6 | H62 | 63.0° | 171.6° |
| O11 | S10 | C6 | C5 | 57.9° | 180.0° |
| O11 | S10 | C6 | H61 | 63.0° | 60.0° |
| O11 | S10 | C6 | H62 | 178.7° | 60.0° |
| S10 | C6 | C5 | H61 | 120.9° | 120.0° |
| S10 | C6 | C5 | H62 | 120.9° | 120.0° |
| S10 | C6 | C5 | O5 | 71.6° | 65.0° |
| S10 | C6 | C5 | C4 | 164.8° | 175.1° |
| C6 | S10 | O11 | H11 | 115.3° | 180.0° |
| S10 | C6 | H61 | H62 | 117.3° | 120.0° |
| S10 | C6 | C5 | H5 | 46.8° | 55.0° |
| C6 | C5 | O5 | C4 | 123.6° | 120.0° |
| C6 | C5 | O5 | H5 | 117.9° | 120.1° |
| C6 | C5 | C4 | H5 | 118.3° | 120.0° |
| C6 | C5 | O5 | C1 | 168.2° | 178.9° |
| C6 | C5 | C4 | C3 | 171.0° | 177.6° |
| C6 | C5 | C4 | O4 | 69.9° | 62.5° |
| C5 | C6 | H61 | H62 | 117.2° | 120.0° |
| C6 | C5 | C4 | H4 | 50.5° | 57.7° |
| O5 | C5 | C4 | H5 | 119.3° | 120.0° |
| C5 | O5 | C1 | C2 | 48.9° | 61.2° |
| C5 | O5 | C1 | O1 | 69.7° | 58.8° |
| O5 | C5 | C4 | C3 | 48.6° | 57.6° |
| O5 | C5 | C4 | O4 | 167.7° | 177.5° |
| O5 | C5 | C6 | H61 | 49.2° | 55.0° |
| O5 | C5 | C6 | H62 | 167.5° | 175.0° |
| O5 | C5 | C4 | H4 | 72.0° | 62.3° |
| C5 | O5 | C1 | H1 | 172.5° | 178.9° |
| C4 | C5 | O5 | C1 | 44.6° | 61.2° |
| C5 | C4 | C3 | C2 | 53.5° | 57.0° |
| C5 | C4 | C3 | O3 | 178.7° | 176.9° |
| C5 | C4 | C3 | O4 | 123.0° | 119.9° |
| C5 | C4 | C3 | H4 | 120.5° | 119.9° |
| C5 | C4 | O4 | H4 | 119.4° | 120.2° |
| C4 | C5 | C6 | H61 | 74.3° | 64.9° |
| C4 | C5 | C6 | H62 | 44.0° | 55.1° |
| C5 | C4 | C3 | H3 | 61.4° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| O5 | C1 | C2 | O1 | 117.1° | 120.0° |
| O5 | C1 | C2 | H1 | 124.2° | 119.9° |
| O5 | C1 | O1 | H1 | 118.0° | 120.0° |
| O5 | C1 | C2 | O2 | 177.2° | 177.5° |
| O5 | C1 | C2 | C3 | 53.2° | 57.6° |
| O5 | C1 | O1 | C25 | 69.9° | 70.0° |
| C1 | O5 | C5 | H5 | 74.0° | 58.8° |
| O5 | C1 | C2 | H2 | 65.1° | 62.3° |
| C2 | C1 | O1 | H1 | 118.0° | 120.0° |
| C1 | C2 | O2 | C3 | 122.5° | 119.7° |
| C1 | C2 | O2 | H2 | 117.1° | 120.2° |
| C1 | C2 | C3 | H2 | 118.4° | 119.9° |
| C1 | C2 | C3 | O3 | 177.8° | 176.8° |
| C1 | C2 | C3 | C4 | 53.4° | 57.0° |
| C2 | C1 | O1 | C25 | 166.1° | 170.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 61.4° | 62.9° |
| O1 | C1 | C2 | O2 | 60.0° | 57.5° |
| O1 | C1 | C2 | C3 | 64.0° | 62.4° |
| C1 | O1 | C25 | C26 | 59.0° | 180.0° |
| C1 | O1 | C25 | C30 | 118.3° | 0.3° |
| O1 | C1 | C2 | H2 | 177.8° | 177.7° |
| O2 | C2 | C3 | H2 | 121.1° | 120.1° |
| O2 | C2 | C3 | O3 | 61.8° | 63.2° |
| O2 | C2 | C3 | C4 | 173.8° | 176.9° |
| O2 | C2 | C1 | H1 | 58.6° | 62.5° |
| O2 | C2 | C3 | H3 | 59.0° | 57.0° |
| C2 | C3 | O3 | C4 | 122.9° | 119.6° |
| C2 | C3 | O3 | H3 | 120.3° | 120.2° |
| C2 | C3 | C4 | H3 | 114.8° | 119.9° |
| C2 | C3 | C4 | O4 | 176.4° | 176.9° |
| C2 | C3 | C4 | H4 | 67.0° | 62.9° |
| C3 | C2 | C1 | H1 | 177.4° | 177.5° |
| C3 | C2 | O2 | HO2 | 57.5° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O3 | C3 | C4 | H3 | 117.3° | 120.2° |
| O3 | C3 | C4 | O4 | 55.7° | 63.3° |
| O3 | C3 | C4 | H4 | 60.8° | 57.0° |
| O3 | C3 | C2 | H2 | 59.4° | 56.9° |
| C3 | C4 | O4 | H4 | 115.5° | 120.2° |
| C3 | C4 | C5 | H5 | 70.7° | 62.4° |
| C4 | C3 | C2 | H2 | 65.0° | 62.9° |
| C4 | C3 | O3 | HO3 | 57.1° | 179.6° |
| C3 | C4 | O4 | HO4 | 54.9° | 60.3° |
| O4 | C4 | C5 | H5 | 48.4° | 57.5° |
| O4 | C4 | C3 | H3 | 61.6° | 56.9° |
| O1 | C25 | C26 | C30 | 177.2° | 179.7° |
| O1 | C25 | C26 | C27 | 178.3° | 179.9° |
| O1 | C25 | C30 | C29 | 178.7° | 179.7° |
| C25 | O1 | C1 | H1 | 48.0° | 50.0° |
| O1 | C25 | C26 | H26 | 1.6° | 0.1° |
| O1 | C25 | C30 | H30 | 1.3° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.1° |
| C26 | C25 | C30 | C29 | 1.5° | 0.6° |
| C26 | C25 | C30 | H30 | 178.5° | 179.8° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| C30 | C25 | C26 | C27 | 1.1° | 0.3° |
| C25 | C30 | C29 | C28 | 0.8° | 0.6° |
| C25 | C30 | C29 | H30 | 180.0° | 179.7° |
| C30 | C25 | C26 | H26 | 178.8° | 179.7° |
| C25 | C30 | C29 | H29 | 179.2° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | N32 | 178.7° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.1° |
| C27 | C28 | N32 | C29 | 178.4° | 179.9° |
| C27 | C28 | N32 | O33 | 175.9° | 0.1° |
| C27 | C28 | N32 | O34 | 6.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.3° |
| C28 | C27 | C26 | H26 | 179.8° | 179.9° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| C28 | N32 | O33 | O34 | 178.1° | 180.0° |
| N32 | C28 | C29 | C30 | 178.3° | 179.7° |
| N32 | C28 | C27 | H27 | 1.3° | 0.1° |
| N32 | C28 | C29 | H29 | 1.6° | 0.1° |
| C29 | C28 | N32 | O33 | 5.8° | 180.0° |
| C29 | C28 | N32 | O34 | 172.3° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | H30 | 179.2° | 179.8° |
| C29 | C28 | C27 | H27 | 179.7° | 180.0° |
| H61 | C6 | C5 | H5 | 167.7° | 175.0° |
| H62 | C6 | C5 | H5 | 74.1° | 65.0° |
| H5 | C5 | C4 | H4 | 168.8° | 177.7° |
| H4 | C4 | C3 | H3 | 178.1° | 177.1° |
| H4 | C4 | O4 | HO4 | 60.6° | 59.9° |
| H1 | C1 | C2 | H2 | 59.2° | 57.6° |
| H2 | C2 | O2 | HO2 | 62.9° | 60.1° |
| H2 | C2 | C3 | H3 | 179.9° | 177.1° |
| H3 | C3 | O3 | HO3 | 59.7° | 60.2° |
| H26 | C26 | C27 | H27 | 0.3° | 0.0° |
| H30 | C30 | C29 | H29 | 0.8° | 0.0° |
