BTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O11 | doub | 1.21Å | 1.28Å | |
| C11 | O12 | sing | 1.34Å | 1.31Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| O12 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | sing | 1.53Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C7 | C2 | sing | 1.53Å | 1.47Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C2 | S1 | sing | 1.85Å | 1.73Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| S1 | C6 | sing | 1.85Å | 1.83Å | |
| C6 | C5 | sing | 1.54Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| N1 | C3 | sing | 1.34Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C3 | O3 | doub | 1.22Å | 1.25Å | |
| C3 | N2 | sing | 1.34Å | 1.34Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C11 | O12 | 120.4° | 120.0° |
| O11 | C11 | C10 | 120.0° | 120.0° |
| O12 | C11 | C10 | 119.5° | 120.0° |
| C11 | O12 | HO2 | 120.4° | 120.0° |
| C11 | C10 | C9 | 117.2° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.4° | 109.4° |
| C9 | C10 | H101 | 109.4° | 109.5° |
| C9 | C10 | H102 | 109.4° | 109.4° |
| C10 | C9 | C8 | 111.4° | 109.5° |
| C10 | C9 | H91 | 111.5° | 109.5° |
| C10 | C9 | H92 | 111.5° | 109.4° |
| H101 | C10 | H102 | 100.7° | 109.5° |
| C8 | C9 | H91 | 111.5° | 109.5° |
| C8 | C9 | H92 | 111.5° | 109.5° |
| C9 | C8 | C7 | 112.1° | 109.5° |
| C9 | C8 | H81 | 111.3° | 109.5° |
| C9 | C8 | H82 | 111.2° | 109.4° |
| H91 | C9 | H92 | 98.8° | 109.5° |
| C7 | C8 | H81 | 111.2° | 109.5° |
| C7 | C8 | H82 | 111.3° | 109.5° |
| C8 | C7 | C2 | 117.2° | 109.5° |
| C8 | C7 | H71 | 109.4° | 109.4° |
| C8 | C7 | H72 | 109.4° | 109.5° |
| H81 | C8 | H82 | 99.1° | 109.4° |
| C2 | C7 | H71 | 109.4° | 109.5° |
| C2 | C7 | H72 | 109.4° | 109.5° |
| C7 | C2 | S1 | 129.4° | 111.0° |
| C7 | C2 | C4 | 117.0° | 111.0° |
| C7 | C2 | H2 | 75.2° | 110.9° |
| H71 | C7 | H72 | 100.8° | 109.4° |
| S1 | C2 | C4 | 110.5° | 101.5° |
| S1 | C2 | H2 | 92.4° | 111.0° |
| C2 | S1 | C6 | 91.5° | 97.3° |
| C4 | C2 | H2 | 124.2° | 111.1° |
| C2 | C4 | C5 | 108.5° | 113.6° |
| C2 | C4 | N2 | 111.8° | 109.1° |
| C2 | C4 | H4 | 106.7° | 109.8° |
| S1 | C6 | C5 | 107.4° | 101.4° |
| S1 | C6 | H61 | 113.0° | 111.0° |
| S1 | C6 | H62 | 113.0° | 111.1° |
| C5 | C6 | H61 | 113.0° | 111.0° |
| C5 | C6 | H62 | 113.0° | 111.0° |
| C6 | C5 | N1 | 110.4° | 109.1° |
| C6 | C5 | C4 | 110.3° | 113.7° |
| C6 | C5 | H5 | 106.9° | 110.1° |
| H61 | C6 | H62 | 97.5° | 111.0° |
| N1 | C5 | C4 | 104.9° | 104.0° |
| N1 | C5 | H5 | 112.1° | 110.1° |
| C5 | N1 | C3 | 109.6° | 109.0° |
| C5 | N1 | HN1 | 112.2° | 125.5° |
| C4 | C5 | H5 | 112.2° | 109.7° |
| C5 | C4 | N2 | 102.9° | 104.0° |
| C5 | C4 | H4 | 115.1° | 110.0° |
| C3 | N1 | HN1 | 112.2° | 125.5° |
| N1 | C3 | O3 | 122.6° | 123.0° |
| N1 | C3 | N2 | 111.7° | 113.8° |
| O3 | C3 | N2 | 125.6° | 123.1° |
| C3 | N2 | C4 | 110.9° | 109.1° |
| C3 | N2 | HN2 | 120.2° | 125.5° |
| C4 | N2 | HN2 | 128.9° | 125.4° |
| N2 | C4 | H4 | 111.9° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C11 | O12 | C10 | 176.5° | 179.9° |
| O11 | C11 | O12 | HO2 | 180.0° | 0.0° |
| O11 | C11 | C10 | C9 | 37.8° | 0.1° |
| O11 | C11 | C10 | H101 | 163.1° | 119.9° |
| O11 | C11 | C10 | H102 | 87.5° | 120.0° |
| O12 | C11 | C10 | C9 | 145.7° | 180.0° |
| O12 | C11 | C10 | H101 | 20.4° | 60.0° |
| O12 | C11 | C10 | H102 | 89.1° | 60.1° |
| C10 | C11 | O12 | HO2 | 3.5° | 179.9° |
| C11 | C10 | C9 | H101 | 125.3° | 120.1° |
| C11 | C10 | C9 | H102 | 125.3° | 119.9° |
| C11 | C10 | H101 | H102 | 115.2° | 120.0° |
| C11 | C10 | C9 | C8 | 66.5° | 180.0° |
| C11 | C10 | C9 | H91 | 168.3° | 59.9° |
| C11 | C10 | C9 | H92 | 58.8° | 60.0° |
| C9 | C10 | H101 | H102 | 115.2° | 119.9° |
| C10 | C9 | C8 | H91 | 125.3° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.0° |
| C10 | C9 | H91 | H92 | 117.4° | 120.0° |
| C10 | C9 | C8 | C7 | 173.4° | 179.9° |
| C10 | C9 | C8 | H81 | 48.2° | 59.9° |
| C10 | C9 | C8 | H82 | 61.3° | 60.0° |
| H101 | C10 | C9 | C8 | 58.8° | 60.0° |
| H101 | C10 | C9 | H91 | 66.4° | 180.0° |
| H101 | C10 | C9 | H92 | 175.9° | 60.0° |
| H102 | C10 | C9 | C8 | 168.3° | 60.1° |
| H102 | C10 | C9 | H91 | 43.0° | 60.0° |
| H102 | C10 | C9 | H92 | 66.4° | 180.0° |
| C8 | C9 | H91 | H92 | 117.4° | 120.0° |
| C9 | C8 | C7 | H81 | 125.3° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | H81 | H82 | 117.1° | 119.9° |
| C9 | C8 | C7 | C2 | 165.7° | NaN° |
| C9 | C8 | C7 | H71 | 40.5° | 60.0° |
| C9 | C8 | C7 | H72 | 69.0° | 60.0° |
| H91 | C9 | C8 | C7 | 61.3° | 60.0° |
| H91 | C9 | C8 | H81 | 173.4° | 180.0° |
| H91 | C9 | C8 | H82 | 64.0° | 60.0° |
| H92 | C9 | C8 | C7 | 48.1° | 60.0° |
| H92 | C9 | C8 | H81 | 77.1° | 60.0° |
| H92 | C9 | C8 | H82 | 173.4° | 180.0° |
| C7 | C8 | H81 | H82 | 117.1° | 120.0° |
| C8 | C7 | C2 | H71 | 125.3° | 120.0° |
| C8 | C7 | C2 | H72 | 125.3° | 120.0° |
| C8 | C7 | H71 | H72 | 115.2° | 120.0° |
| C8 | C7 | C2 | S1 | 7.9° | 69.7° |
| C8 | C7 | C2 | C4 | 166.0° | 178.3° |
| C8 | C7 | C2 | H2 | 72.9° | 54.3° |
| H81 | C8 | C7 | C2 | 69.0° | 60.0° |
| H81 | C8 | C7 | H71 | 165.8° | 180.0° |
| H81 | C8 | C7 | H72 | 56.3° | 60.0° |
| H82 | C8 | C7 | C2 | 40.5° | 60.0° |
| H82 | C8 | C7 | H71 | 84.8° | 60.0° |
| H82 | C8 | C7 | H72 | 165.7° | 180.0° |
| C2 | C7 | H71 | H72 | 115.1° | 120.0° |
| C7 | C2 | S1 | C4 | 159.2° | 118.0° |
| C7 | C2 | S1 | H2 | 72.8° | 123.9° |
| C7 | C2 | C4 | H2 | 90.0° | 123.9° |
| C7 | C2 | S1 | C6 | 169.4° | 149.8° |
| C7 | C2 | C4 | C5 | 174.8° | 140.3° |
| C7 | C2 | C4 | N2 | 62.0° | 104.1° |
| C7 | C2 | C4 | H4 | 60.7° | 16.7° |
| H71 | C7 | C2 | S1 | 133.2° | 50.3° |
| H71 | C7 | C2 | C4 | 68.8° | 61.7° |
| H71 | C7 | C2 | H2 | 52.4° | 174.3° |
| H72 | C7 | C2 | S1 | 117.4° | 170.3° |
| H72 | C7 | C2 | C4 | 40.7° | 58.3° |
| H72 | C7 | C2 | H2 | 161.8° | 65.7° |
| S1 | C2 | C4 | H2 | 108.0° | 118.1° |
| C2 | S1 | C6 | C5 | 30.9° | 31.8° |
| C2 | S1 | C6 | H61 | 156.2° | 86.2° |
| C2 | S1 | C6 | H62 | 94.4° | 149.8° |
| S1 | C2 | C4 | C5 | 23.1° | 22.3° |
| S1 | C2 | C4 | N2 | 135.9° | 137.9° |
| S1 | C2 | C4 | H4 | 101.4° | 101.4° |
| C4 | C2 | S1 | C6 | 31.4° | 31.8° |
| C2 | C4 | C5 | C6 | 0.3° | 0.0° |
| C2 | C4 | C5 | N1 | 119.3° | 118.6° |
| C2 | C4 | C5 | N2 | 118.6° | 118.6° |
| C2 | C4 | C5 | H4 | 119.4° | 123.5° |
| C2 | C4 | C5 | H5 | 118.7° | 123.7° |
| C2 | C4 | N2 | C3 | 116.3° | 121.6° |
| C2 | C4 | N2 | H4 | 119.6° | 120.5° |
| C2 | C4 | N2 | HN2 | 63.6° | 58.4° |
| H2 | C2 | S1 | C6 | 96.6° | 86.3° |
| H2 | C2 | C4 | C5 | 84.9° | 95.8° |
| H2 | C2 | C4 | N2 | 27.9° | 19.8° |
| H2 | C2 | C4 | H4 | 150.6° | 140.6° |
| S1 | C6 | C5 | H61 | 125.3° | 118.0° |
| S1 | C6 | C5 | H62 | 125.3° | 118.1° |
| S1 | C6 | H61 | H62 | 118.9° | 124.0° |
| S1 | C6 | C5 | N1 | 137.4° | 137.9° |
| S1 | C6 | C5 | C4 | 21.9° | 22.4° |
| S1 | C6 | C5 | H5 | 100.4° | 101.2° |
| C5 | C6 | H61 | H62 | 118.9° | 124.0° |
| C6 | C5 | N1 | C4 | 118.9° | 121.6° |
| C6 | C5 | N1 | H5 | 119.1° | 120.9° |
| C6 | C5 | C4 | H5 | 119.1° | 123.7° |
| C6 | C5 | N1 | C3 | 117.8° | 121.6° |
| C6 | C5 | N1 | HN1 | 117.0° | 58.3° |
| C6 | C5 | C4 | N2 | 118.2° | 118.5° |
| C6 | C5 | C4 | H4 | 119.7° | 123.6° |
| H61 | C6 | C5 | N1 | 97.3° | 19.9° |
| H61 | C6 | C5 | C4 | 147.2° | 95.6° |
| H61 | C6 | C5 | H5 | 24.9° | 140.8° |
| H62 | C6 | C5 | N1 | 12.1° | 104.0° |
| H62 | C6 | C5 | C4 | 103.4° | 140.4° |
| H62 | C6 | C5 | H5 | 134.3° | 16.9° |
| N1 | C5 | C4 | H5 | 122.0° | 117.7° |
| C5 | N1 | C3 | HN1 | 125.3° | 180.0° |
| C5 | N1 | C3 | O3 | 178.7° | 180.0° |
| C5 | N1 | C3 | N2 | 1.1° | 0.0° |
| N1 | C5 | C4 | N2 | 0.7° | 0.0° |
| N1 | C5 | C4 | H4 | 121.3° | 117.9° |
| C4 | C5 | N1 | C3 | 1.1° | 0.0° |
| C4 | C5 | N1 | HN1 | 124.2° | 180.0° |
| C5 | C4 | N2 | C3 | 0.1° | 0.0° |
| C5 | C4 | N2 | H4 | 124.1° | 117.9° |
| C5 | C4 | N2 | HN2 | 179.9° | 180.0° |
| H5 | C5 | N1 | C3 | 123.2° | 117.5° |
| H5 | C5 | N1 | HN1 | 2.1° | 62.5° |
| H5 | C5 | C4 | N2 | 122.7° | 117.7° |
| H5 | C5 | C4 | H4 | 0.6° | 0.2° |
| N1 | C3 | O3 | N2 | 177.3° | 179.9° |
| N1 | C3 | N2 | C4 | 0.6° | 0.0° |
| N1 | C3 | N2 | HN2 | 179.4° | 180.0° |
| HN1 | N1 | C3 | O3 | 53.5° | 0.1° |
| HN1 | N1 | C3 | N2 | 124.2° | 180.0° |
| O3 | C3 | N2 | C4 | 178.2° | 180.0° |
| O3 | C3 | N2 | HN2 | 1.8° | 0.1° |
| C3 | N2 | C4 | HN2 | 180.0° | 180.0° |
| C3 | N2 | C4 | H4 | 124.0° | 117.9° |
| HN2 | N2 | C4 | H4 | 56.0° | 62.2° |
