1TB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.40Å | 1.47Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.55Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.82Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C11 | O12 | sing | 1.35Å | 1.41Å | |
| C11 | O11 | doub | 1.22Å | 1.25Å | |
| O12 | C13 | sing | 1.45Å | 1.39Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| S7 | N8 | sing | 1.66Å | 1.47Å | |
| S7 | O7A | doub | 1.42Å | 1.48Å | |
| S7 | O7B | doub | 1.42Å | 1.46Å | |
| N8 | C9 | sing | 1.35Å | 1.41Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | O9 | doub | 1.22Å | 1.24Å | |
| C9 | N10 | sing | 1.35Å | 1.39Å | |
| N10 | C2' | sing | 1.39Å | 1.40Å | |
| N10 | C10 | sing | 1.46Å | 1.45Å | |
| C2' | N1' | doub | 1.33Å | 1.45Å | Aromatic |
| C2' | N3' | sing | 1.33Å | 1.41Å | Aromatic |
| N1' | C6' | sing | 1.32Å | 1.42Å | Aromatic |
| C6' | N5' | doub | 1.32Å | 1.40Å | Aromatic |
| C6' | C7' | sing | 1.51Å | 1.53Å | |
| N5' | C4' | sing | 1.33Å | 1.42Å | Aromatic |
| C4' | N3' | doub | 1.33Å | 1.43Å | Aromatic |
| C4' | O4' | sing | 1.35Å | 1.40Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| O4' | C5' | sing | 1.43Å | 1.42Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C5' | H5'3 | sing | 1.09Å | 1.11Å | |
| C7' | H7'1 | sing | 1.09Å | 1.12Å | |
| C7' | H7'2 | sing | 1.09Å | 1.12Å | |
| C7' | H7'3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 121.0° | 120.3° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | H5 | 120.4° | 119.9° |
| C3 | C4 | H4 | 119.2° | 119.8° |
| C4 | C3 | C2 | 120.9° | 120.1° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | C1 | 120.0° | 119.8° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C1 | C6 | H6 | 120.5° | 120.1° |
| C6 | C1 | C2 | 120.2° | 119.7° |
| C6 | C1 | C11 | 116.4° | 120.1° |
| C2 | C1 | C11 | 123.4° | 120.1° |
| C1 | C2 | C3 | 117.9° | 119.8° |
| C1 | C2 | S7 | 123.6° | 120.1° |
| C1 | C11 | O12 | 115.6° | 120.0° |
| C1 | C11 | O11 | 121.2° | 120.0° |
| C3 | C2 | S7 | 118.5° | 120.1° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C2 | S7 | N8 | 115.6° | 107.4° |
| C2 | S7 | O7A | 108.1° | 105.7° |
| C2 | S7 | O7B | 107.6° | 105.8° |
| O12 | C11 | O11 | 123.2° | 120.0° |
| C11 | O12 | C13 | 119.7° | 120.1° |
| O12 | C13 | H131 | 108.5° | 109.5° |
| O12 | C13 | H132 | 119.7° | 109.5° |
| O12 | C13 | H133 | 108.5° | 109.5° |
| H131 | C13 | H132 | 108.6° | 109.5° |
| H131 | C13 | H133 | 101.5° | 109.5° |
| H132 | C13 | H133 | 108.6° | 109.5° |
| N8 | S7 | O7A | 108.3° | 105.8° |
| N8 | S7 | O7B | 106.6° | 105.8° |
| S7 | N8 | C9 | 126.8° | 120.0° |
| S7 | N8 | HN8 | 106.1° | 120.0° |
| O7A | S7 | O7B | 110.6° | 125.4° |
| C9 | N8 | HN8 | 106.1° | 120.0° |
| N8 | C9 | O9 | 120.4° | 120.0° |
| N8 | C9 | N10 | 118.6° | 120.0° |
| O9 | C9 | N10 | 121.0° | 120.0° |
| C9 | N10 | C2' | 127.3° | 120.0° |
| C9 | N10 | C10 | 119.9° | 120.0° |
| C2' | N10 | C10 | 112.9° | 120.0° |
| N10 | C2' | N1' | 121.7° | 120.0° |
| N10 | C2' | N3' | 117.9° | 120.1° |
| N10 | C10 | H101 | 108.5° | 109.5° |
| N10 | C10 | H102 | 119.9° | 109.5° |
| N10 | C10 | H103 | 108.5° | 109.5° |
| N1' | C2' | N3' | 120.4° | 119.9° |
| C2' | N1' | C6' | 120.6° | 120.0° |
| C2' | N3' | C4' | 119.9° | 119.9° |
| N1' | C6' | N5' | 117.1° | 120.2° |
| N1' | C6' | C7' | 120.5° | 119.9° |
| N5' | C6' | C7' | 122.5° | 119.9° |
| C6' | N5' | C4' | 124.4° | 120.1° |
| C6' | C7' | H7'1 | 108.3° | 109.5° |
| C6' | C7' | H7'2 | 120.5° | 109.5° |
| C6' | C7' | H7'3 | 108.3° | 109.5° |
| N5' | C4' | N3' | 117.7° | 119.9° |
| N5' | C4' | O4' | 122.1° | 120.0° |
| N3' | C4' | O4' | 120.2° | 120.0° |
| C4' | O4' | C5' | 143.0° | 106.8° |
| H101 | C10 | H102 | 108.5° | 109.4° |
| H101 | C10 | H103 | 101.5° | 109.5° |
| H102 | C10 | H103 | 108.5° | 109.5° |
| O4' | C5' | H5'1 | 101.0° | 109.4° |
| O4' | C5' | H5'2 | 143.0° | 109.5° |
| O4' | C5' | H5'3 | 101.0° | 109.4° |
| H5'1 | C5' | H5'2 | 100.9° | 109.5° |
| H5'1 | C5' | H5'3 | 106.6° | 109.5° |
| H5'2 | C5' | H5'3 | 100.9° | 109.5° |
| H7'1 | C7' | H7'2 | 108.3° | 109.4° |
| H7'1 | C7' | H7'3 | 101.7° | 109.4° |
| H7'2 | C7' | H7'3 | 108.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.6° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | S7 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H4 | C4 | C3 | C2 | 179.9° | 179.8° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.2° |
| C5 | C6 | C1 | C11 | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C1 | C2 | C11 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | S7 | 180.0° | 180.0° |
| C6 | C1 | C11 | O12 | 75.2° | 1.8° |
| C6 | C1 | C11 | O11 | 106.0° | 178.2° |
| H6 | C6 | C1 | C2 | 179.9° | 179.8° |
| H6 | C6 | C1 | C11 | 0.1° | 0.1° |
| C1 | C2 | C3 | S7 | 180.0° | 179.4° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C11 | O12 | 104.8° | 178.5° |
| C2 | C1 | C11 | O11 | 74.0° | 1.5° |
| C1 | C2 | S7 | N8 | 28.9° | 59.6° |
| C1 | C2 | S7 | O7A | 150.4° | 172.2° |
| C1 | C2 | S7 | O7B | 90.1° | 53.0° |
| C11 | C1 | C2 | C3 | 179.9° | 179.7° |
| C11 | C1 | C2 | S7 | 0.0° | 0.3° |
| C1 | C11 | O12 | O11 | 178.8° | 180.0° |
| C1 | C11 | O12 | C13 | 147.2° | 174.9° |
| C3 | C2 | S7 | N8 | 151.1° | 119.9° |
| C3 | C2 | S7 | O7A | 29.6° | 7.3° |
| C3 | C2 | S7 | O7B | 89.9° | 127.5° |
| S7 | C2 | C3 | H3 | 0.1° | 0.3° |
| C2 | S7 | N8 | O7A | 121.4° | 112.6° |
| C2 | S7 | N8 | O7B | 119.6° | 112.6° |
| C2 | S7 | O7A | O7B | 117.6° | 123.1° |
| C2 | S7 | N8 | C9 | 60.9° | 61.5° |
| C2 | S7 | N8 | HN8 | 64.3° | 118.5° |
| C11 | O12 | C13 | H131 | 54.7° | 55.0° |
| C11 | O12 | C13 | H132 | 180.0° | 175.0° |
| C11 | O12 | C13 | H133 | 54.7° | 65.0° |
| O11 | C11 | O12 | C13 | 34.0° | 5.1° |
| O12 | C13 | H131 | H132 | 131.5° | 120.0° |
| O12 | C13 | H131 | H133 | 114.2° | 120.0° |
| O12 | C13 | H132 | H133 | 125.3° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 120.0° |
| N8 | S7 | O7A | O7B | 116.5° | 123.1° |
| S7 | N8 | C9 | HN8 | 125.2° | 180.0° |
| S7 | N8 | C9 | O9 | 0.2° | 5.7° |
| S7 | N8 | C9 | N10 | 179.4° | 174.2° |
| O7A | S7 | N8 | C9 | 60.4° | 51.1° |
| O7A | S7 | N8 | HN8 | 174.3° | 128.9° |
| O7B | S7 | N8 | C9 | 179.5° | 174.1° |
| O7B | S7 | N8 | HN8 | 55.3° | 5.9° |
| N8 | C9 | O9 | N10 | 179.1° | 179.9° |
| N8 | C9 | N10 | C2' | 179.1° | 174.3° |
| N8 | C9 | N10 | C10 | 0.5° | 5.7° |
| HN8 | N8 | C9 | O9 | 125.0° | 174.3° |
| HN8 | N8 | C9 | N10 | 54.1° | 5.8° |
| O9 | C9 | N10 | C2' | 0.1° | 5.8° |
| O9 | C9 | N10 | C10 | 179.6° | 174.2° |
| C9 | N10 | C2' | C10 | 179.6° | 180.0° |
| C9 | N10 | C2' | N1' | 179.6° | 174.8° |
| C9 | N10 | C2' | N3' | 0.3° | 5.0° |
| C9 | N10 | C10 | H101 | 54.7° | 4.7° |
| C9 | N10 | C10 | H102 | 180.0° | 124.6° |
| C9 | N10 | C10 | H103 | 54.7° | 115.3° |
| N10 | C2' | N1' | N3' | 180.0° | 179.8° |
| N10 | C2' | N1' | C6' | 179.9° | 180.0° |
| N10 | C2' | N3' | C4' | 179.9° | 179.8° |
| C2' | N10 | C10 | H101 | 124.9° | 175.4° |
| C2' | N10 | C10 | H102 | 0.4° | 55.4° |
| C2' | N10 | C10 | H103 | 125.7° | 64.6° |
| C10 | N10 | C2' | N1' | 0.1° | 5.3° |
| C10 | N10 | C2' | N3' | 179.9° | 174.9° |
| N10 | C10 | H101 | H102 | 131.7° | 120.0° |
| N10 | C10 | H101 | H103 | 114.2° | 120.0° |
| N10 | C10 | H102 | H103 | 125.3° | 120.0° |
| C2' | N1' | C6' | N5' | 0.1° | 0.0° |
| C2' | N1' | C6' | C7' | 179.7° | 180.0° |
| N1' | C2' | N3' | C4' | 0.0° | 0.4° |
| N3' | C2' | N1' | C6' | 0.1° | 0.2° |
| C2' | N3' | C4' | N5' | 0.1° | 0.5° |
| C2' | N3' | C4' | O4' | 179.6° | 179.8° |
| N1' | C6' | N5' | C7' | 179.6° | 179.9° |
| N1' | C6' | N5' | C4' | 0.2° | 0.0° |
| N1' | C6' | C7' | H7'1 | 54.7° | 90.0° |
| N1' | C6' | C7' | H7'2 | 180.0° | 150.0° |
| N1' | C6' | C7' | H7'3 | 54.7° | 30.0° |
| C6' | N5' | C4' | N3' | 0.3° | 0.3° |
| C6' | N5' | C4' | O4' | 179.4° | 180.0° |
| N5' | C6' | C7' | H7'1 | 124.9° | 90.0° |
| N5' | C6' | C7' | H7'2 | 0.4° | 30.0° |
| N5' | C6' | C7' | H7'3 | 125.7° | 150.1° |
| C7' | C6' | N5' | C4' | 179.8° | 180.0° |
| C6' | C7' | H7'1 | H7'2 | 132.2° | 120.0° |
| C6' | C7' | H7'1 | H7'3 | 113.9° | 120.0° |
| C6' | C7' | H7'2 | H7'3 | 125.3° | 120.0° |
| N5' | C4' | N3' | O4' | 179.7° | 179.7° |
| N5' | C4' | O4' | C5' | 0.2° | 0.0° |
| N3' | C4' | O4' | C5' | 179.9° | 179.7° |
| C4' | O4' | C5' | H5'1 | 54.7° | 60.0° |
| C4' | O4' | C5' | H5'2 | 180.0° | 60.0° |
| C4' | O4' | C5' | H5'3 | 54.7° | 180.0° |
| H101 | C10 | H102 | H103 | 109.4° | 120.0° |
| O4' | C5' | H5'1 | H5'2 | 150.0° | 120.0° |
| O4' | C5' | H5'1 | H5'3 | 105.0° | 119.9° |
| O4' | C5' | H5'2 | H5'3 | 125.3° | 120.0° |
| H5'1 | C5' | H5'2 | H5'3 | 109.4° | 120.1° |
| H7'1 | C7' | H7'2 | H7'3 | 109.5° | 119.9° |
