2T3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.36Å | 1.28Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| C4 | O41 | doub | 1.22Å | 1.26Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.42Å | 1.44Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.42Å | 1.45Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.39Å | 1.34Å | |
| C1 | O11 | doub | 1.23Å | 1.22Å | |
| N1 | C16 | sing | 1.42Å | 1.36Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | |
| C16 | C21 | sing | 1.38Å | 1.40Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | C20 | sing | 1.40Å | 1.40Å | |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O4 | HO4 | 109.5° | 112.0° |
| O4 | C4 | O41 | 123.9° | 123.6° |
| O4 | C4 | C3 | 121.1° | 110.9° |
| O41 | C4 | C3 | 115.1° | 125.5° |
| C4 | C3 | C2 | 108.6° | 111.7° |
| C4 | C3 | O3 | 113.7° | 108.2° |
| C4 | C3 | H3 | 106.7° | 108.2° |
| C2 | C3 | O3 | 107.9° | 109.3° |
| C2 | C3 | H3 | 112.6° | 111.9° |
| C3 | C2 | C1 | 113.5° | 111.2° |
| C3 | C2 | O2 | 111.5° | 109.4° |
| C3 | C2 | H2 | 105.0° | 110.8° |
| O3 | C3 | H3 | 107.4° | 107.5° |
| C3 | O3 | HO3 | 109.5° | 106.7° |
| C1 | C2 | O2 | 108.7° | 109.0° |
| C1 | C2 | H2 | 108.0° | 108.6° |
| C2 | C1 | N1 | 114.9° | 111.3° |
| C2 | C1 | O11 | 120.6° | 121.3° |
| O2 | C2 | H2 | 110.1° | 107.6° |
| C2 | O2 | HO2 | 109.5° | 106.8° |
| N1 | C1 | O11 | 124.4° | 127.4° |
| C1 | N1 | C16 | 126.3° | 127.5° |
| C1 | N1 | HN1 | 116.9° | 117.2° |
| C16 | N1 | HN1 | 116.8° | 115.2° |
| N1 | C16 | C17 | 116.9° | 119.2° |
| N1 | C16 | C21 | 124.8° | 119.4° |
| C17 | C16 | C21 | 118.3° | 121.4° |
| C16 | C17 | C18 | 120.4° | 119.3° |
| C16 | C17 | H17 | 119.8° | 121.4° |
| C16 | C21 | C20 | 121.5° | 119.3° |
| C16 | C21 | H21 | 119.2° | 121.3° |
| C18 | C17 | H17 | 119.8° | 119.3° |
| C17 | C18 | C19 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.3° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | O41 | C3 | 178.9° | 178.3° |
| O4 | C4 | C3 | C2 | 120.8° | 64.9° |
| O4 | C4 | C3 | O3 | 0.7° | 174.7° |
| O4 | C4 | C3 | H3 | 117.5° | 58.6° |
| HO4 | O4 | C4 | O41 | 0.0° | 0.0° |
| HO4 | O4 | C4 | C3 | 178.8° | 178.6° |
| O41 | C4 | C3 | C2 | 58.1° | 116.5° |
| O41 | C4 | C3 | O3 | 178.3° | 3.8° |
| O41 | C4 | C3 | H3 | 63.5° | 120.0° |
| C4 | C3 | C2 | O3 | 123.7° | 119.7° |
| C4 | C3 | C2 | H3 | 118.0° | 121.4° |
| C4 | C3 | O3 | H3 | 117.8° | 116.6° |
| C4 | C3 | O3 | HO3 | 128.9° | 158.2° |
| C4 | C3 | C2 | C1 | 178.3° | 178.6° |
| C4 | C3 | C2 | O2 | 55.2° | 58.1° |
| C4 | C3 | C2 | H2 | 64.0° | 60.4° |
| C2 | C3 | O3 | H3 | 121.7° | 121.6° |
| C2 | C3 | O3 | HO3 | 110.6° | 80.0° |
| C3 | C2 | C1 | O2 | 124.6° | 120.7° |
| C3 | C2 | C1 | H2 | 115.9° | 122.2° |
| C3 | C2 | O2 | H2 | 116.1° | 120.5° |
| C3 | C2 | O2 | HO2 | 39.2° | 61.5° |
| C3 | C2 | C1 | N1 | 72.1° | 63.1° |
| C3 | C2 | C1 | O11 | 109.7° | 117.7° |
| O3 | C3 | C2 | C1 | 54.6° | 58.9° |
| O3 | C3 | C2 | O2 | 68.5° | 61.6° |
| O3 | C3 | C2 | H2 | 172.3° | 179.9° |
| H3 | C3 | O3 | HO3 | 11.1° | 41.6° |
| H3 | C3 | C2 | C1 | 63.7° | 60.0° |
| H3 | C3 | C2 | O2 | 173.2° | 179.5° |
| H3 | C3 | C2 | H2 | 54.0° | 60.9° |
| C1 | C2 | O2 | H2 | 118.1° | 117.6° |
| C1 | C2 | O2 | HO2 | 86.6° | 60.3° |
| C2 | C1 | N1 | O11 | 178.1° | 179.1° |
| C2 | C1 | N1 | C16 | 176.6° | 180.0° |
| C2 | C1 | N1 | HN1 | 3.4° | 0.3° |
| O2 | C2 | C1 | N1 | 163.2° | 176.2° |
| O2 | C2 | C1 | O11 | 14.9° | 3.0° |
| H2 | C2 | O2 | HO2 | 155.4° | 178.0° |
| H2 | C2 | C1 | N1 | 43.8° | 59.1° |
| H2 | C2 | C1 | O11 | 134.4° | 120.0° |
| C1 | N1 | C16 | HN1 | 180.0° | 179.7° |
| C1 | N1 | C16 | C17 | 176.3° | 179.7° |
| C1 | N1 | C16 | C21 | 2.5° | 0.3° |
| O11 | C1 | N1 | C16 | 1.5° | 0.9° |
| O11 | C1 | N1 | HN1 | 178.5° | 178.8° |
| N1 | C16 | C17 | C21 | 178.9° | 180.0° |
| N1 | C16 | C17 | C18 | 179.0° | 180.0° |
| N1 | C16 | C17 | H17 | 1.0° | 0.0° |
| N1 | C16 | C21 | C20 | 179.1° | 180.0° |
| N1 | C16 | C21 | H21 | 0.9° | 0.0° |
| HN1 | N1 | C16 | C17 | 3.7° | 0.0° |
| HN1 | N1 | C16 | C21 | 177.4° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.7° | 0.0° |
| C16 | C17 | C18 | H18 | 178.3° | 180.0° |
| C17 | C16 | C21 | C20 | 2.0° | 0.1° |
| C17 | C16 | C21 | H21 | 178.0° | 180.0° |
| C21 | C16 | C17 | C18 | 2.0° | 0.0° |
| C21 | C16 | C17 | H17 | 177.9° | 179.9° |
| C16 | C21 | C20 | C19 | 1.6° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | H20 | 178.4° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.2° | 0.0° |
| C17 | C18 | C19 | H19 | 178.8° | 180.0° |
| H17 | C17 | C18 | C19 | 178.3° | 180.0° |
| H17 | C17 | C18 | H18 | 1.7° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.2° | 0.1° |
| C18 | C19 | C20 | H20 | 178.8° | 180.0° |
| H18 | C18 | C19 | C20 | 178.7° | 179.9° |
| H18 | C18 | C19 | H19 | 1.2° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 178.4° | 180.0° |
| H19 | C19 | C20 | C21 | 178.9° | 180.0° |
| H19 | C19 | C20 | H20 | 1.1° | 0.0° |
| H20 | C20 | C21 | H21 | 1.6° | 0.0° |
