0TH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C5 | sing | 1.51Å | 1.55Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | C5 | sing | 1.53Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.57Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N4 | C5 | sing | 1.46Å | 1.47Å | |
| N4 | S1 | sing | 1.66Å | 1.73Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H31A | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| S1 | O4 | doub | 1.42Å | 1.41Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | C9 | sing | 1.81Å | 1.75Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C15 | OXT | sing | 1.34Å | 37.79Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | C5 | 121.4° | 120.0° |
| O1 | C15 | OXT | 64.3° | 120.0° |
| C15 | C5 | C1 | 110.3° | 109.5° |
| C15 | C5 | N4 | 110.9° | 109.5° |
| C15 | C5 | H5 | 107.6° | 109.4° |
| C5 | C15 | OXT | 137.9° | 120.0° |
| O2 | C1 | C5 | 110.8° | 109.5° |
| O2 | C1 | C3 | 115.5° | 109.4° |
| O2 | C1 | H1 | 107.7° | 109.5° |
| C1 | O2 | HO2 | 109.5° | 114.0° |
| C5 | C1 | C3 | 117.8° | 109.4° |
| C5 | C1 | H1 | 104.7° | 109.5° |
| C1 | C5 | N4 | 108.6° | 109.5° |
| C1 | C5 | H5 | 110.0° | 109.5° |
| C3 | C1 | H1 | 98.4° | 109.4° |
| C1 | C3 | H31A | 109.5° | 109.5° |
| C1 | C3 | H32 | 109.5° | 109.5° |
| C1 | C3 | H33 | 109.5° | 109.4° |
| C5 | N4 | S1 | 118.7° | 120.0° |
| C5 | N4 | HN4 | 106.5° | 120.0° |
| N4 | C5 | H5 | 109.5° | 109.5° |
| S1 | N4 | HN4 | 106.5° | 119.9° |
| N4 | S1 | O4 | 104.6° | 104.3° |
| N4 | S1 | O3 | 104.4° | 104.3° |
| N4 | S1 | C9 | 108.7° | 104.4° |
| H31A | C3 | H32 | 109.5° | 109.5° |
| H31A | C3 | H33 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| O4 | S1 | O3 | 118.7° | 121.0° |
| O4 | S1 | C9 | 109.4° | 110.6° |
| O3 | S1 | C9 | 110.4° | 110.5° |
| S1 | C9 | C8 | 109.1° | 109.5° |
| S1 | C9 | H91 | 109.6° | 109.5° |
| S1 | C9 | H92 | 109.6° | 109.4° |
| C8 | C9 | H91 | 109.6° | 109.5° |
| C8 | C9 | H92 | 109.6° | 109.5° |
| C9 | C8 | C7 | 109.6° | 109.5° |
| C9 | C8 | H81 | 109.4° | 109.5° |
| C9 | C8 | H82 | 109.4° | 109.5° |
| H91 | C9 | H92 | 109.3° | 109.5° |
| C7 | C8 | H81 | 109.4° | 109.4° |
| C7 | C8 | H82 | 109.4° | 109.5° |
| C8 | C7 | H71 | 109.5° | 109.6° |
| C8 | C7 | H72 | 109.5° | 109.5° |
| C8 | C7 | H73 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C15 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | C5 | OXT | 85.3° | 179.8° |
| O1 | C15 | C5 | C1 | 83.3° | 120.0° |
| O1 | C15 | C5 | N4 | 37.0° | 0.0° |
| O1 | C15 | C5 | H5 | 156.7° | 120.0° |
| O1 | C15 | OXT | HXT | 90.0° | 0.0° |
| C15 | C5 | C1 | O2 | 174.3° | 56.7° |
| C15 | C5 | C1 | N4 | 121.7° | 120.0° |
| C15 | C5 | C1 | H5 | 118.6° | 119.9° |
| C15 | C5 | C1 | C3 | 49.7° | 176.6° |
| C15 | C5 | C1 | H1 | 58.4° | 63.4° |
| C15 | C5 | N4 | H5 | 118.6° | 120.0° |
| C15 | C5 | N4 | S1 | 98.2° | 95.7° |
| C15 | C5 | N4 | HN4 | 141.8° | 84.3° |
| C5 | C15 | OXT | HXT | 90.0° | 179.7° |
| O2 | C1 | C5 | C3 | 136.1° | 119.9° |
| O2 | C1 | C5 | H1 | 115.9° | 120.1° |
| O2 | C1 | C3 | H1 | 114.3° | 120.0° |
| O2 | C1 | C5 | N4 | 52.6° | 63.3° |
| O2 | C1 | C5 | H5 | 67.2° | 176.6° |
| O2 | C1 | C3 | H31A | 180.0° | 64.6° |
| O2 | C1 | C3 | H32 | 60.0° | 175.3° |
| O2 | C1 | C3 | H33 | 60.0° | 55.4° |
| C5 | C1 | C3 | H1 | 111.6° | 120.0° |
| C5 | C1 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C5 | N4 | H5 | 120.1° | 120.1° |
| C1 | C5 | N4 | S1 | 140.4° | 144.3° |
| C1 | C5 | N4 | HN4 | 20.4° | 35.7° |
| C5 | C1 | C3 | H31A | 45.9° | 55.4° |
| C5 | C1 | C3 | H32 | 165.9° | 64.7° |
| C5 | C1 | C3 | H33 | 74.1° | 175.4° |
| C1 | C5 | C15 | OXT | 168.6° | 60.2° |
| C3 | C1 | O2 | HO2 | 42.8° | 60.0° |
| C3 | C1 | C5 | N4 | 171.3° | 56.6° |
| C3 | C1 | C5 | H5 | 68.9° | 63.5° |
| C1 | C3 | H31A | H32 | 120.0° | 120.0° |
| C1 | C3 | H31A | H33 | 120.0° | 120.0° |
| C1 | C3 | H32 | H33 | 120.0° | 120.0° |
| H1 | C1 | O2 | HO2 | 66.0° | 179.9° |
| H1 | C1 | C5 | N4 | 63.3° | 176.6° |
| H1 | C1 | C5 | H5 | 177.0° | 56.5° |
| H1 | C1 | C3 | H31A | 65.7° | 175.4° |
| H1 | C1 | C3 | H32 | 54.3° | 55.4° |
| H1 | C1 | C3 | H33 | 174.3° | 64.6° |
| C5 | N4 | S1 | HN4 | 120.0° | 180.0° |
| C5 | N4 | S1 | O4 | 172.6° | 178.6° |
| C5 | N4 | S1 | O3 | 47.2° | 50.7° |
| C5 | N4 | S1 | C9 | 70.6° | 65.3° |
| N4 | C5 | C15 | OXT | 48.3° | 179.7° |
| S1 | N4 | C5 | H5 | 20.4° | 24.3° |
| N4 | S1 | O4 | O3 | 115.8° | 116.8° |
| N4 | S1 | O4 | C9 | 116.3° | 111.7° |
| N4 | S1 | O3 | C9 | 116.7° | 111.7° |
| N4 | S1 | C9 | C8 | 80.4° | 175.3° |
| N4 | S1 | C9 | H91 | 39.6° | 55.2° |
| N4 | S1 | C9 | H92 | 159.6° | 64.7° |
| HN4 | N4 | C5 | H5 | 99.7° | 155.8° |
| HN4 | N4 | S1 | O4 | 52.6° | 1.3° |
| HN4 | N4 | S1 | O3 | 72.8° | 129.2° |
| HN4 | N4 | S1 | C9 | 169.4° | 114.8° |
| H5 | C5 | C15 | OXT | 71.4° | 59.7° |
| H31A | C3 | H32 | H33 | 120.0° | 120.0° |
| O4 | S1 | O3 | C9 | 127.4° | 131.5° |
| O4 | S1 | C9 | C8 | 33.2° | 73.1° |
| O4 | S1 | C9 | H91 | 153.2° | 166.9° |
| O4 | S1 | C9 | H92 | 86.8° | 46.9° |
| O3 | S1 | C9 | C8 | 165.5° | 63.6° |
| O3 | S1 | C9 | H91 | 74.5° | 56.4° |
| O3 | S1 | C9 | H92 | 45.5° | 176.4° |
| S1 | C9 | C8 | H91 | 120.0° | 120.1° |
| S1 | C9 | C8 | H92 | 120.0° | 120.0° |
| S1 | C9 | H91 | H92 | 120.2° | 120.0° |
| S1 | C9 | C8 | C7 | 177.8° | 179.9° |
| S1 | C9 | C8 | H81 | 57.8° | 60.0° |
| S1 | C9 | C8 | H82 | 62.1° | 60.0° |
| C8 | C9 | H91 | H92 | 120.1° | 120.0° |
| C9 | C8 | C7 | H81 | 120.0° | 120.0° |
| C9 | C8 | C7 | H82 | 120.0° | 120.1° |
| C9 | C8 | H81 | H82 | 119.9° | 120.0° |
| C9 | C8 | C7 | H71 | 180.0° | 60.0° |
| C9 | C8 | C7 | H72 | 60.0° | 180.0° |
| C9 | C8 | C7 | H73 | 60.0° | 60.0° |
| H91 | C9 | C8 | C7 | 62.1° | 60.0° |
| H91 | C9 | C8 | H81 | 177.9° | 180.0° |
| H91 | C9 | C8 | H82 | 57.9° | 60.1° |
| H92 | C9 | C8 | C7 | 57.8° | 60.0° |
| H92 | C9 | C8 | H81 | 62.2° | 60.0° |
| H92 | C9 | C8 | H82 | 177.8° | 180.0° |
| C7 | C8 | H81 | H82 | 119.9° | 120.0° |
| C8 | C7 | H71 | H72 | 120.0° | 120.1° |
| C8 | C7 | H71 | H73 | 120.0° | 120.1° |
| C8 | C7 | H72 | H73 | 120.0° | 120.0° |
| H81 | C8 | C7 | H71 | 60.0° | 60.0° |
| H81 | C8 | C7 | H72 | 180.0° | 60.0° |
| H81 | C8 | C7 | H73 | 60.0° | 180.0° |
| H82 | C8 | C7 | H71 | 60.0° | 180.0° |
| H82 | C8 | C7 | H72 | 60.0° | 59.9° |
| H82 | C8 | C7 | H73 | 180.0° | 60.0° |
| H71 | C7 | H72 | H73 | 120.0° | 119.9° |
