1MM
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 | 1.47Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.54Å | |
| C2 | C3 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.82Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| S7 | N8 | sing | 1.66Å | 1.68Å | |
| S7 | O7A | doub | 1.42Å | 1.45Å | |
| S7 | O7B | doub | 1.42Å | 1.43Å | |
| N8 | C9 | sing | 1.35Å | 1.33Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | N10 | sing | 1.35Å | 1.30Å | |
| C9 | O9 | doub | 1.22Å | 1.27Å | |
| N10 | C2' | sing | 1.39Å | 1.32Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C2' | N1' | doub | 1.33Å | 1.43Å | Aromatic |
| C2' | N3' | sing | 1.33Å | 1.42Å | Aromatic |
| N1' | C6' | sing | 1.32Å | 1.45Å | Aromatic |
| C6' | N5' | doub | 1.32Å | 1.44Å | Aromatic |
| C6' | C7' | sing | 1.51Å | 1.52Å | |
| N5' | C4' | sing | 1.33Å | 1.46Å | Aromatic |
| C4' | N3' | doub | 1.33Å | 1.42Å | Aromatic |
| C4' | O4' | sing | 1.35Å | 1.39Å | |
| C11 | O12 | sing | 1.35Å | 1.44Å | |
| C11 | O11 | doub | 1.21Å | 1.26Å | |
| O12 | C13 | sing | 1.45Å | 1.42Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| O4' | C5' | sing | 1.43Å | 1.42Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C5' | H5'3 | sing | 1.09Å | 1.12Å | |
| 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 | 121.3° | 120.3° |
| C5 | C4 | H4 | 117.6° | 119.8° |
| C4 | C5 | C6 | 120.9° | 120.2° |
| C4 | C5 | H5 | 119.2° | 119.9° |
| C3 | C4 | H4 | 121.1° | 119.8° |
| C4 | C3 | C2 | 116.8° | 120.1° |
| C4 | C3 | H3 | 121.5° | 119.9° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | C1 | 120.9° | 119.8° |
| C5 | C6 | H6 | 118.9° | 120.1° |
| C1 | C6 | H6 | 120.2° | 120.1° |
| C6 | C1 | C2 | 118.3° | 119.7° |
| C6 | C1 | C11 | 125.4° | 120.1° |
| C2 | C1 | C11 | 116.4° | 120.1° |
| C1 | C2 | C3 | 121.8° | 119.8° |
| C1 | C2 | S7 | 134.7° | 120.1° |
| C1 | C11 | O12 | 105.9° | 120.0° |
| C1 | C11 | O11 | 123.1° | 120.0° |
| C3 | C2 | S7 | 103.5° | 120.1° |
| C2 | C3 | H3 | 121.7° | 120.0° |
| C2 | S7 | N8 | 106.5° | 107.4° |
| C2 | S7 | O7A | 110.9° | 105.8° |
| C2 | S7 | O7B | 113.4° | 105.8° |
| N8 | S7 | O7A | 104.6° | 105.8° |
| N8 | S7 | O7B | 100.7° | 105.8° |
| S7 | N8 | C9 | 122.8° | 120.0° |
| S7 | N8 | HN8 | 107.5° | 120.0° |
| O7A | S7 | O7B | 119.0° | 125.4° |
| C9 | N8 | HN8 | 107.4° | 120.0° |
| N8 | C9 | N10 | 107.5° | 120.0° |
| N8 | C9 | O9 | 121.6° | 120.0° |
| N10 | C9 | O9 | 130.9° | 120.0° |
| C9 | N10 | C2' | 128.5° | 120.0° |
| C9 | N10 | H10 | 115.1° | 120.1° |
| C2' | N10 | H10 | 116.4° | 120.0° |
| N10 | C2' | N1' | 120.9° | 120.0° |
| N10 | C2' | N3' | 119.9° | 120.1° |
| N1' | C2' | N3' | 119.2° | 119.9° |
| C2' | N1' | C6' | 122.0° | 120.0° |
| C2' | N3' | C4' | 120.5° | 119.9° |
| N1' | C6' | N5' | 118.1° | 120.2° |
| N1' | C6' | C7' | 121.6° | 119.9° |
| N5' | C6' | C7' | 120.2° | 119.9° |
| C6' | N5' | C4' | 119.6° | 120.1° |
| C6' | C7' | H7'1 | 107.9° | 109.5° |
| C6' | C7' | H7'2 | 121.6° | 109.5° |
| C6' | C7' | H7'3 | 107.9° | 109.5° |
| N5' | C4' | N3' | 120.6° | 120.0° |
| N5' | C4' | O4' | 120.5° | 120.0° |
| N3' | C4' | O4' | 118.9° | 120.0° |
| C4' | O4' | C5' | 139.6° | 106.8° |
| O12 | C11 | O11 | 131.1° | 120.0° |
| C11 | O12 | C13 | 117.3° | 120.0° |
| O12 | C13 | H131 | 109.4° | 109.5° |
| O12 | C13 | H132 | 117.3° | 109.5° |
| O12 | C13 | H133 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.4° |
| H131 | C13 | H133 | 100.8° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.4° |
| O4' | C5' | H5'1 | 102.0° | 109.4° |
| O4' | C5' | H5'2 | 139.6° | 109.5° |
| O4' | C5' | H5'3 | 102.0° | 109.5° |
| H5'1 | C5' | H5'2 | 102.0° | 109.4° |
| H5'1 | C5' | H5'3 | 106.0° | 109.5° |
| H5'2 | C5' | H5'3 | 102.0° | 109.5° |
| H7'1 | C7' | H7'2 | 107.9° | 109.5° |
| H7'1 | C7' | H7'3 | 102.0° | 109.5° |
| H7'2 | C7' | H7'3 | 107.9° | 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° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.6° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | S7 | 179.7° | 179.9° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 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° | 0.3° |
| C5 | C6 | C1 | C11 | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C1 | C2 | C11 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C6 | C1 | C2 | S7 | 179.6° | 180.0° |
| C6 | C1 | C11 | O12 | 67.8° | 1.4° |
| C6 | C1 | C11 | O11 | 112.6° | 178.6° |
| H6 | C6 | C1 | C2 | 180.0° | 179.8° |
| H6 | C6 | C1 | C11 | 0.1° | 0.1° |
| C1 | C2 | C3 | S7 | 179.8° | 179.5° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C1 | C2 | S7 | N8 | 34.4° | 59.3° |
| C1 | C2 | S7 | O7A | 147.7° | 171.9° |
| C1 | C2 | S7 | O7B | 75.4° | 53.2° |
| C2 | C1 | C11 | O12 | 112.3° | 178.9° |
| C2 | C1 | C11 | O11 | 67.3° | 1.1° |
| C11 | C1 | C2 | C3 | 179.9° | 179.8° |
| C11 | C1 | C2 | S7 | 0.5° | 0.3° |
| C1 | C11 | O12 | O11 | 179.6° | 179.9° |
| C1 | C11 | O12 | C13 | 180.0° | 174.9° |
| C3 | C2 | S7 | N8 | 145.3° | 120.1° |
| C3 | C2 | S7 | O7A | 32.0° | 7.6° |
| C3 | C2 | S7 | O7B | 104.8° | 127.3° |
| S7 | C2 | C3 | H3 | 0.3° | 0.2° |
| C2 | S7 | N8 | O7A | 117.5° | 112.6° |
| C2 | S7 | N8 | O7B | 118.5° | 112.6° |
| C2 | S7 | O7A | O7B | 134.2° | 123.1° |
| C2 | S7 | N8 | C9 | 60.0° | 61.3° |
| C2 | S7 | N8 | HN8 | 65.2° | 118.7° |
| N8 | S7 | O7A | O7B | 111.4° | 123.1° |
| S7 | N8 | C9 | HN8 | 125.3° | 179.9° |
| S7 | N8 | C9 | N10 | 179.3° | 175.2° |
| S7 | N8 | C9 | O9 | 0.7° | 4.9° |
| O7A | S7 | N8 | C9 | 57.4° | 51.3° |
| O7A | S7 | N8 | HN8 | 177.3° | 128.8° |
| O7B | S7 | N8 | C9 | 178.6° | 173.9° |
| O7B | S7 | N8 | HN8 | 53.3° | 6.1° |
| N8 | C9 | N10 | O9 | 179.9° | 179.9° |
| N8 | C9 | N10 | C2' | 179.7° | 174.6° |
| N8 | C9 | N10 | H10 | 0.3° | 5.5° |
| HN8 | N8 | C9 | N10 | 55.4° | 4.8° |
| HN8 | N8 | C9 | O9 | 124.5° | 175.2° |
| C9 | N10 | C2' | H10 | 180.0° | 179.9° |
| C9 | N10 | C2' | N1' | 178.9° | 174.7° |
| C9 | N10 | C2' | N3' | 0.9° | 5.1° |
| O9 | C9 | N10 | C2' | 0.2° | 5.4° |
| O9 | C9 | N10 | H10 | 179.8° | 174.6° |
| N10 | C2' | N1' | N3' | 179.8° | 179.8° |
| N10 | C2' | N1' | C6' | 179.7° | 180.0° |
| N10 | C2' | N3' | C4' | 179.7° | 179.8° |
| H10 | N10 | C2' | N1' | 1.1° | 5.2° |
| H10 | N10 | C2' | N3' | 179.1° | 175.0° |
| C2' | N1' | C6' | N5' | 0.0° | 0.1° |
| C2' | N1' | C6' | C7' | 179.9° | 180.0° |
| N1' | C2' | N3' | C4' | 0.1° | 0.5° |
| N3' | C2' | N1' | C6' | 0.1° | 0.2° |
| C2' | N3' | C4' | N5' | 0.1° | 0.5° |
| C2' | N3' | C4' | O4' | 179.9° | 179.8° |
| N1' | C6' | N5' | C7' | 180.0° | 180.0° |
| N1' | C6' | N5' | C4' | 0.2° | 0.1° |
| 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° | 0.2° |
| C6' | N5' | C4' | O4' | 179.9° | 180.0° |
| N5' | C6' | C7' | H7'1 | 125.3° | 90.0° |
| N5' | C6' | C7' | H7'2 | 0.0° | 30.0° |
| N5' | C6' | C7' | H7'3 | 125.2° | 150.0° |
| C7' | C6' | N5' | C4' | 179.9° | 180.0° |
| C6' | C7' | H7'1 | H7'2 | 133.1° | 120.0° |
| C6' | C7' | H7'1 | H7'3 | 113.5° | 120.0° |
| C6' | C7' | H7'2 | H7'3 | 125.2° | 120.0° |
| N5' | C4' | N3' | O4' | 179.8° | 179.8° |
| N5' | C4' | O4' | C5' | 0.1° | 174.8° |
| N3' | C4' | O4' | C5' | 179.9° | 5.4° |
| C4' | O4' | C5' | H5'1 | 54.8° | 55.6° |
| C4' | O4' | C5' | H5'2 | 180.0° | 64.3° |
| C4' | O4' | C5' | H5'3 | 54.7° | 175.6° |
| C11 | O12 | C13 | H131 | 54.7° | 65.0° |
| C11 | O12 | C13 | H132 | 180.0° | 55.0° |
| C11 | O12 | C13 | H133 | 54.7° | 175.0° |
| O11 | C11 | O12 | C13 | 0.4° | 5.1° |
| O12 | C13 | H131 | H132 | 129.7° | 120.0° |
| O12 | C13 | H131 | H133 | 115.2° | 120.1° |
| O12 | C13 | H132 | H133 | 125.2° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 120.0° |
| O4' | C5' | H5'1 | H5'2 | 147.3° | 120.0° |
| O4' | C5' | H5'1 | H5'3 | 106.4° | 120.0° |
| O4' | C5' | H5'2 | H5'3 | 125.3° | 120.1° |
| H5'1 | C5' | H5'2 | H5'3 | 109.5° | 120.0° |
| H7'1 | C7' | H7'2 | H7'3 | 109.5° | 120.0° |
