1SM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | 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 | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.76Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| S7 | N8 | sing | 1.66Å | 1.72Å | |
| S7 | O7A | doub | 1.42Å | 1.71Å | |
| S7 | O7B | doub | 1.42Å | 1.70Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | N10 | sing | 1.35Å | 1.32Å | |
| C9 | O9 | doub | 1.22Å | 1.25Å | |
| N10 | C2' | sing | 1.39Å | 1.31Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C2' | N1' | doub | 1.32Å | 1.43Å | Aromatic |
| C2' | N3' | sing | 1.32Å | 1.43Å | Aromatic |
| N1' | C6' | sing | 1.32Å | 1.44Å | Aromatic |
| C6' | C5' | doub | 1.39Å | 1.48Å | Aromatic |
| C6' | C7' | sing | 1.51Å | 1.46Å | |
| C5' | C4' | sing | 1.39Å | 1.48Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C4' | N3' | doub | 1.32Å | 1.43Å | Aromatic |
| C4' | C8' | sing | 1.51Å | 1.47Å | |
| C11 | O12 | sing | 1.35Å | 1.44Å | |
| C11 | O11 | doub | 1.21Å | 1.24Å | |
| O12 | C13 | sing | 1.45Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C8' | H8'1 | sing | 1.09Å | 1.12Å | |
| C8' | H8'2 | sing | 1.09Å | 1.11Å | |
| C8' | H8'3 | sing | 1.09Å | 1.11Å | |
| C7' | H7'1 | sing | 1.09Å | 1.11Å | |
| 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 | 119.9° | 120.2° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.3° | 120.2° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.2° |
| C4 | C3 | H3 | 119.4° | 119.8° |
| C6 | C5 | H5 | 120.4° | 119.9° |
| C5 | C6 | C1 | 122.8° | 119.8° |
| C5 | C6 | H6 | 118.3° | 120.0° |
| C1 | C6 | H6 | 119.0° | 120.1° |
| C6 | C1 | C2 | 116.8° | 119.7° |
| C6 | C1 | C11 | 125.1° | 120.2° |
| C2 | C1 | C11 | 118.1° | 120.2° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | S7 | 134.4° | 120.0° |
| C1 | C11 | O12 | 118.1° | 120.0° |
| C1 | C11 | O11 | 119.2° | 120.0° |
| C3 | C2 | S7 | 104.9° | 120.1° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C2 | S7 | N8 | 108.9° | 107.4° |
| C2 | S7 | O7A | 110.6° | 105.7° |
| C2 | S7 | O7B | 110.6° | 105.8° |
| N8 | S7 | O7A | 106.0° | 105.8° |
| N8 | S7 | O7B | 98.8° | 105.7° |
| S7 | N8 | C9 | 123.0° | 120.0° |
| S7 | N8 | HN8 | 107.4° | 120.0° |
| O7A | S7 | O7B | 120.6° | 125.3° |
| C9 | N8 | HN8 | 107.4° | 120.0° |
| N8 | C9 | N10 | 118.5° | 120.0° |
| N8 | C9 | O9 | 120.3° | 120.0° |
| N10 | C9 | O9 | 121.1° | 120.0° |
| C9 | N10 | C2' | 141.8° | 120.0° |
| C9 | N10 | H10 | 109.5° | 120.0° |
| C2' | N10 | H10 | 108.8° | 120.0° |
| N10 | C2' | N1' | 123.6° | 119.2° |
| N10 | C2' | N3' | 114.9° | 119.2° |
| N1' | C2' | N3' | 121.5° | 121.6° |
| C2' | N1' | C6' | 118.6° | 120.8° |
| C2' | N3' | C4' | 119.7° | 120.8° |
| N1' | C6' | C5' | 123.1° | 119.1° |
| N1' | C6' | C7' | 118.0° | 120.5° |
| C5' | C6' | C7' | 118.9° | 120.4° |
| C6' | C5' | C4' | 114.9° | 118.6° |
| C6' | C5' | H5' | 122.6° | 120.7° |
| C6' | C7' | H7'1 | 109.1° | 109.5° |
| C6' | C7' | H7'2 | 118.0° | 109.4° |
| C6' | C7' | H7'3 | 109.1° | 109.5° |
| C4' | C5' | H5' | 122.5° | 120.8° |
| C5' | C4' | N3' | 122.3° | 119.2° |
| C5' | C4' | C8' | 118.1° | 120.4° |
| N3' | C4' | C8' | 119.6° | 120.4° |
| C4' | C8' | H8'1 | 109.1° | 109.5° |
| C4' | C8' | H8'2 | 118.1° | 109.4° |
| C4' | C8' | H8'3 | 109.1° | 109.5° |
| O12 | C11 | O11 | 122.6° | 120.0° |
| C11 | O12 | C13 | 118.4° | 119.9° |
| O12 | C13 | H131 | 109.0° | 109.4° |
| O12 | C13 | H132 | 118.3° | 109.5° |
| O12 | C13 | H133 | 109.0° | 109.5° |
| H131 | C13 | H132 | 109.0° | 109.5° |
| H131 | C13 | H133 | 101.0° | 109.5° |
| H132 | C13 | H133 | 109.0° | 109.5° |
| H8'1 | C8' | H8'2 | 109.1° | 109.5° |
| H8'1 | C8' | H8'3 | 101.0° | 109.5° |
| H8'2 | C8' | H8'3 | 109.1° | 109.5° |
| H7'1 | C7' | H7'2 | 109.1° | 109.4° |
| H7'1 | C7' | H7'3 | 101.0° | 109.5° |
| H7'2 | C7' | H7'3 | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.6° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | S7 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H4 | C4 | C3 | C2 | 180.0° | 179.7° |
| H4 | C4 | C3 | H3 | 0.0° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.0° | 0.4° |
| C5 | C6 | C1 | C11 | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C1 | C2 | C11 | 179.8° | 179.6° |
| C6 | C1 | C2 | C3 | 0.0° | 0.6° |
| C6 | C1 | C2 | S7 | 179.8° | 180.0° |
| C6 | C1 | C11 | O12 | 73.0° | 6.4° |
| C6 | C1 | C11 | O11 | 107.0° | 173.6° |
| H6 | C6 | C1 | C2 | 180.0° | 179.8° |
| H6 | C6 | C1 | C11 | 0.1° | 0.1° |
| C1 | C2 | C3 | S7 | 179.9° | 179.4° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | S7 | N8 | 29.9° | 62.6° |
| C1 | C2 | S7 | O7A | 146.1° | 50.0° |
| C1 | C2 | S7 | O7B | 77.7° | 175.2° |
| C2 | C1 | C11 | O12 | 106.8° | 174.0° |
| C2 | C1 | C11 | O11 | 73.2° | 6.0° |
| C11 | C1 | C2 | C3 | 179.9° | 179.7° |
| C11 | C1 | C2 | S7 | 0.0° | 0.3° |
| C1 | C11 | O12 | O11 | 180.0° | 180.0° |
| C1 | C11 | O12 | C13 | 179.8° | 175.0° |
| C3 | C2 | S7 | N8 | 150.0° | 118.0° |
| C3 | C2 | S7 | O7A | 33.8° | 129.4° |
| C3 | C2 | S7 | O7B | 102.5° | 5.4° |
| S7 | C2 | C3 | H3 | 0.1° | 0.3° |
| C2 | S7 | N8 | O7A | 119.0° | 112.6° |
| C2 | S7 | N8 | O7B | 115.5° | 112.6° |
| C2 | S7 | O7A | O7B | 131.3° | 123.1° |
| C2 | S7 | N8 | C9 | 63.0° | 61.3° |
| C2 | S7 | N8 | HN8 | 62.3° | 118.7° |
| N8 | S7 | O7A | O7B | 110.8° | 123.1° |
| S7 | N8 | C9 | HN8 | 125.2° | 180.0° |
| S7 | N8 | C9 | N10 | 178.8° | 175.0° |
| S7 | N8 | C9 | O9 | 1.1° | 5.0° |
| O7A | S7 | N8 | C9 | 56.1° | 173.9° |
| O7A | S7 | N8 | HN8 | 178.7° | 6.1° |
| O7B | S7 | N8 | C9 | 178.4° | 51.4° |
| O7B | S7 | N8 | HN8 | 53.2° | 128.7° |
| N8 | C9 | N10 | O9 | 179.9° | 180.0° |
| N8 | C9 | N10 | C2' | 179.2° | 174.8° |
| N8 | C9 | N10 | H10 | 0.8° | 5.2° |
| HN8 | N8 | C9 | N10 | 56.0° | 5.0° |
| HN8 | N8 | C9 | O9 | 124.2° | 175.0° |
| C9 | N10 | C2' | H10 | 180.0° | 180.0° |
| C9 | N10 | C2' | N1' | 178.7° | 4.9° |
| C9 | N10 | C2' | N3' | 1.2° | 174.8° |
| O9 | C9 | N10 | C2' | 0.9° | 5.2° |
| O9 | C9 | N10 | H10 | 179.1° | 174.8° |
| N10 | C2' | N1' | N3' | 179.8° | 179.7° |
| N10 | C2' | N1' | C6' | 179.8° | 179.7° |
| N10 | C2' | N3' | C4' | 180.0° | 179.9° |
| H10 | N10 | C2' | N1' | 1.3° | 175.0° |
| H10 | N10 | C2' | N3' | 178.8° | 5.3° |
| C2' | N1' | C6' | C5' | 0.1° | 0.6° |
| C2' | N1' | C6' | C7' | 179.9° | 179.7° |
| N1' | C2' | N3' | C4' | 0.1° | 0.2° |
| N3' | C2' | N1' | C6' | 0.0° | 0.6° |
| C2' | N3' | C4' | C5' | 0.2° | 0.1° |
| C2' | N3' | C4' | C8' | 179.8° | 180.0° |
| N1' | C6' | C5' | C7' | 180.0° | 179.7° |
| N1' | C6' | C5' | C4' | 0.1° | 0.3° |
| N1' | C6' | C5' | H5' | 179.9° | 179.7° |
| N1' | C6' | C7' | H7'1 | 54.7° | 84.7° |
| N1' | C6' | C7' | H7'2 | 180.0° | 35.3° |
| N1' | C6' | C7' | H7'3 | 54.7° | 155.2° |
| C6' | C5' | C4' | H5' | 180.0° | 180.0° |
| C6' | C5' | C4' | N3' | 0.1° | 0.1° |
| C6' | C5' | C4' | C8' | 179.9° | 180.0° |
| C5' | C6' | C7' | H7'1 | 125.2° | 95.0° |
| C5' | C6' | C7' | H7'2 | 0.0° | 145.0° |
| C5' | C6' | C7' | H7'3 | 125.3° | 25.1° |
| C7' | C6' | C5' | C4' | 179.9° | 180.0° |
| C7' | C6' | C5' | H5' | 0.1° | 0.0° |
| C6' | C7' | H7'1 | H7'2 | 130.2° | 119.9° |
| C6' | C7' | H7'1 | H7'3 | 114.9° | 120.1° |
| C6' | C7' | H7'2 | H7'3 | 125.3° | 120.0° |
| C5' | C4' | N3' | C8' | 180.0° | 179.9° |
| C5' | C4' | C8' | H8'1 | 54.7° | 90.0° |
| C5' | C4' | C8' | H8'2 | 180.0° | 30.0° |
| C5' | C4' | C8' | H8'3 | 54.8° | 150.0° |
| H5' | C5' | C4' | N3' | 179.9° | 179.9° |
| H5' | C5' | C4' | C8' | 0.1° | 0.0° |
| N3' | C4' | C8' | H8'1 | 125.3° | 90.1° |
| N3' | C4' | C8' | H8'2 | 0.0° | 149.9° |
| N3' | C4' | C8' | H8'3 | 125.3° | 29.9° |
| C4' | C8' | H8'1 | H8'2 | 130.3° | 120.0° |
| C4' | C8' | H8'1 | H8'3 | 114.8° | 120.0° |
| C4' | C8' | H8'2 | H8'3 | 125.3° | 120.0° |
| C11 | O12 | C13 | H131 | 54.7° | 175.0° |
| C11 | O12 | C13 | H132 | 180.0° | 65.0° |
| C11 | O12 | C13 | H133 | 54.7° | 55.0° |
| O11 | C11 | O12 | C13 | 0.1° | 5.0° |
| O12 | C13 | H131 | H132 | 130.5° | 120.0° |
| O12 | C13 | H131 | H133 | 114.7° | 120.0° |
| O12 | C13 | H132 | H133 | 125.3° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 120.0° |
| H8'1 | C8' | H8'2 | H8'3 | 109.5° | 120.0° |
| H7'1 | C7' | H7'2 | H7'3 | 109.5° | 120.0° |
