DYM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.47Å | 1.42Å | |
C1 | O1A | doub | 1.22Å | 1.36Å | |
C1 | O1B | sing | 1.35Å | 1.28Å | |
C2 | C3 | doub | 1.33Å | 1.56Å | |
C2 | O6 | sing | 1.35Å | 1.34Å | |
C3 | C4 | sing | 1.50Å | 1.59Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | O4 | sing | 1.43Å | 1.45Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.56Å | |
C5 | N5 | sing | 1.47Å | 1.49Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.48Å | |
C6 | O7 | sing | 1.43Å | 1.53Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | O7 | sing | 1.43Å | 1.54Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | C9 | sing | 1.53Å | 1.41Å | |
C8 | O8 | sing | 1.43Å | 1.36Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | O9 | sing | 1.43Å | 1.37Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C10 | N5 | sing | 1.35Å | 1.34Å | |
C10 | O10 | doub | 1.21Å | 1.39Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
O9 | HO9 | sing | 0.97Å | 0.95Å | |
O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1A | 121.0° | 120.0° |
C2 | C1 | O1B | 121.3° | 120.0° |
C1 | C2 | C3 | 122.2° | 118.5° |
C1 | C2 | O6 | 114.4° | 118.5° |
O1A | C1 | O1B | 117.7° | 120.0° |
C1 | O1B | HO1B | 109.5° | 117.0° |
C3 | C2 | O6 | 123.5° | 123.0° |
C2 | C3 | C4 | 111.9° | 122.3° |
C2 | C3 | H3 | 124.0° | 118.8° |
C2 | O6 | C6 | 122.9° | 117.7° |
C4 | C3 | H3 | 124.0° | 118.9° |
C3 | C4 | C5 | 112.1° | 109.4° |
C3 | C4 | O4 | 107.5° | 109.5° |
C3 | C4 | H4 | 108.2° | 109.5° |
C5 | C4 | O4 | 110.4° | 109.5° |
C5 | C4 | H4 | 108.7° | 109.5° |
C4 | C5 | C6 | 107.8° | 108.3° |
C4 | C5 | N5 | 108.3° | 109.7° |
C4 | C5 | H5 | 109.7° | 109.7° |
O4 | C4 | H4 | 110.0° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C6 | C5 | N5 | 111.3° | 109.7° |
C6 | C5 | H5 | 109.4° | 109.7° |
C5 | C6 | O6 | 110.5° | 108.4° |
C5 | C6 | O7 | 112.1° | 109.7° |
C5 | C6 | H6 | 108.7° | 109.7° |
N5 | C5 | H5 | 110.4° | 109.7° |
C5 | N5 | C10 | 129.8° | 120.0° |
C5 | N5 | HN5 | 115.1° | 120.0° |
O6 | C6 | O7 | 106.9° | 109.8° |
O6 | C6 | H6 | 109.7° | 109.5° |
O7 | C6 | H6 | 109.0° | 109.7° |
C6 | O7 | C7 | 115.2° | 114.0° |
C8 | C7 | O7 | 112.0° | 109.4° |
C8 | C7 | H71 | 108.9° | 109.5° |
C8 | C7 | H72 | 108.9° | 109.5° |
C7 | C8 | C9 | 115.8° | 109.5° |
C7 | C8 | O8 | 114.5° | 109.5° |
C7 | C8 | H8 | 107.5° | 109.5° |
O7 | C7 | H71 | 108.8° | 109.5° |
O7 | C7 | H72 | 108.8° | 109.4° |
H71 | C7 | H72 | 109.5° | 109.5° |
C9 | C8 | O8 | 100.1° | 109.5° |
C9 | C8 | H8 | 109.0° | 109.4° |
C8 | C9 | O9 | 122.6° | 109.5° |
C8 | C9 | H91 | 106.1° | 109.5° |
C8 | C9 | H92 | 106.1° | 109.5° |
O8 | C8 | H8 | 109.7° | 109.5° |
C8 | O8 | HO8 | 109.5° | 114.0° |
O9 | C9 | H91 | 106.1° | 109.5° |
O9 | C9 | H92 | 106.1° | 109.5° |
C9 | O9 | HO9 | 109.5° | 114.0° |
H91 | C9 | H92 | 109.5° | 109.5° |
C11 | C10 | N5 | 117.7° | 120.0° |
C11 | C10 | O10 | 118.1° | 120.0° |
C10 | C11 | H111 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
C10 | C11 | H113 | 109.4° | 109.5° |
N5 | C10 | O10 | 124.2° | 120.0° |
C10 | N5 | HN5 | 115.1° | 120.0° |
H111 | C11 | H112 | 109.4° | 109.4° |
H111 | C11 | H113 | 109.5° | 109.4° |
H112 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1A | O1B | 179.7° | 179.7° |
C1 | C2 | C3 | O6 | 179.6° | 179.7° |
C1 | C2 | C3 | C4 | 179.8° | 179.6° |
C1 | C2 | C3 | H3 | 0.1° | 0.4° |
C1 | C2 | O6 | C6 | 179.0° | 163.5° |
C2 | C1 | O1B | HO1B | 179.7° | 180.0° |
O1A | C1 | C2 | C3 | 179.6° | 0.0° |
O1A | C1 | C2 | O6 | 0.0° | 179.7° |
O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
O1B | C1 | C2 | C3 | 0.0° | 179.7° |
O1B | C1 | C2 | O6 | 179.7° | 0.6° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 30.2° | 17.5° |
C2 | C3 | C4 | O4 | 151.6° | 137.5° |
C2 | C3 | C4 | H4 | 89.7° | 102.5° |
C3 | C2 | O6 | C6 | 0.7° | 16.1° |
O6 | C2 | C3 | C4 | 0.2° | 0.1° |
O6 | C2 | C3 | H3 | 179.8° | 179.9° |
C2 | O6 | C6 | C5 | 31.2° | 47.4° |
C2 | O6 | C6 | O7 | 153.4° | 167.3° |
C2 | O6 | C6 | H6 | 88.6° | 72.2° |
C3 | C4 | C5 | O4 | 119.7° | 120.0° |
C3 | C4 | C5 | H4 | 119.5° | 120.0° |
C3 | C4 | O4 | H4 | 117.5° | 120.0° |
C3 | C4 | C5 | C6 | 59.6° | 47.2° |
C3 | C4 | C5 | N5 | 179.9° | 166.9° |
C3 | C4 | C5 | H5 | 59.4° | 72.5° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
H3 | C3 | C4 | C5 | 149.8° | 162.4° |
H3 | C3 | C4 | O4 | 28.4° | 42.5° |
H3 | C3 | C4 | H4 | 90.3° | 77.6° |
C5 | C4 | O4 | H4 | 120.0° | 120.0° |
C4 | C5 | C6 | N5 | 118.6° | 119.7° |
C4 | C5 | C6 | H5 | 119.2° | 119.7° |
C4 | C5 | N5 | H5 | 120.1° | 120.6° |
C4 | C5 | C6 | O6 | 59.5° | 62.8° |
C4 | C5 | C6 | O7 | 178.6° | 177.2° |
C4 | C5 | C6 | H6 | 60.9° | 56.8° |
C4 | C5 | N5 | C10 | 120.7° | 85.0° |
C4 | C5 | N5 | HN5 | 59.2° | 95.0° |
C5 | C4 | O4 | HO4 | 57.5° | 180.0° |
O4 | C4 | C5 | C6 | 179.3° | 167.1° |
O4 | C4 | C5 | N5 | 60.2° | 73.2° |
O4 | C4 | C5 | H5 | 60.3° | 47.5° |
H4 | C4 | C5 | C6 | 59.9° | 72.9° |
H4 | C4 | C5 | N5 | 60.6° | 46.8° |
H4 | C4 | C5 | H5 | 178.9° | 167.5° |
H4 | C4 | O4 | HO4 | 62.5° | 60.0° |
C6 | C5 | N5 | H5 | 121.7° | 120.6° |
C5 | C6 | O6 | O7 | 122.2° | 119.9° |
C5 | C6 | O6 | H6 | 119.8° | 119.7° |
C5 | C6 | O7 | H6 | 120.3° | 120.5° |
C5 | C6 | O7 | C7 | 180.0° | 175.0° |
C6 | C5 | N5 | C10 | 121.0° | 156.2° |
C6 | C5 | N5 | HN5 | 59.0° | 23.8° |
N5 | C5 | C6 | O6 | 178.1° | 177.5° |
N5 | C5 | C6 | O7 | 62.8° | 57.5° |
N5 | C5 | C6 | H6 | 57.7° | 62.9° |
C5 | N5 | C10 | C11 | 180.0° | 180.0° |
C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
C5 | N5 | C10 | O10 | 0.1° | 0.0° |
H5 | C5 | C6 | O6 | 59.6° | 56.9° |
H5 | C5 | C6 | O7 | 59.4° | 63.1° |
H5 | C5 | C6 | H6 | 180.0° | 176.4° |
H5 | C5 | N5 | C10 | 0.7° | 35.6° |
H5 | C5 | N5 | HN5 | 179.3° | 144.4° |
O6 | C6 | O7 | H6 | 118.5° | 120.4° |
O6 | C6 | O7 | C7 | 58.8° | 65.9° |
C6 | O7 | C7 | C8 | 179.2° | 179.9° |
C6 | O7 | C7 | H71 | 58.8° | 59.9° |
C6 | O7 | C7 | H72 | 60.4° | 60.1° |
H6 | C6 | O7 | C7 | 59.7° | 54.5° |
C8 | C7 | O7 | H71 | 120.4° | 120.0° |
C8 | C7 | O7 | H72 | 120.4° | 120.0° |
C8 | C7 | H71 | H72 | 118.9° | 120.0° |
C7 | C8 | C9 | O8 | 123.7° | 120.0° |
C7 | C8 | C9 | H8 | 121.2° | 120.0° |
C7 | C8 | O8 | H8 | 120.9° | 120.1° |
C7 | C8 | C9 | O9 | 179.9° | 175.0° |
C7 | C8 | C9 | H91 | 58.0° | 55.0° |
C7 | C8 | C9 | H92 | 58.3° | 65.0° |
C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
O7 | C7 | H71 | H72 | 118.8° | 120.0° |
O7 | C7 | C8 | C9 | 71.7° | 175.0° |
O7 | C7 | C8 | O8 | 44.1° | 65.0° |
O7 | C7 | C8 | H8 | 166.2° | 55.0° |
H71 | C7 | C8 | C9 | 48.6° | 65.0° |
H71 | C7 | C8 | O8 | 164.4° | 55.0° |
H71 | C7 | C8 | H8 | 73.4° | 175.1° |
H72 | C7 | C8 | C9 | 167.9° | 55.0° |
H72 | C7 | C8 | O8 | 76.3° | 175.0° |
H72 | C7 | C8 | H8 | 45.9° | 64.9° |
C9 | C8 | O8 | H8 | 114.5° | 119.9° |
C8 | C9 | O9 | H91 | 121.8° | 120.0° |
C8 | C9 | O9 | H92 | 121.8° | 120.0° |
C8 | C9 | H91 | H92 | 114.1° | 120.0° |
C9 | C8 | O8 | HO8 | 55.4° | 60.0° |
C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
O8 | C8 | C9 | O9 | 56.5° | 65.0° |
O8 | C8 | C9 | H91 | 178.3° | 175.0° |
O8 | C8 | C9 | H92 | 65.3° | 55.0° |
H8 | C8 | C9 | O9 | 58.6° | 55.0° |
H8 | C8 | C9 | H91 | 63.2° | 65.0° |
H8 | C8 | C9 | H92 | 179.6° | 175.0° |
H8 | C8 | O8 | HO8 | 59.1° | 179.9° |
O9 | C9 | H91 | H92 | 114.1° | 120.0° |
H91 | C9 | O9 | HO9 | 58.2° | 60.1° |
H92 | C9 | O9 | HO9 | 58.2° | 59.9° |
C11 | C10 | N5 | O10 | 179.9° | 179.9° |
C10 | C11 | H111 | H112 | 120.0° | 120.0° |
C10 | C11 | H111 | H113 | 120.0° | 120.0° |
C10 | C11 | H112 | H113 | 120.0° | 120.0° |
C11 | C10 | N5 | HN5 | 0.0° | 0.0° |
N5 | C10 | C11 | H111 | 179.9° | 60.0° |
N5 | C10 | C11 | H112 | 60.0° | 180.0° |
N5 | C10 | C11 | H113 | 60.1° | 60.0° |
O10 | C10 | C11 | H111 | 0.0° | 120.1° |
O10 | C10 | C11 | H112 | 120.0° | 0.1° |
O10 | C10 | C11 | H113 | 120.0° | 120.0° |
O10 | C10 | N5 | HN5 | 179.9° | 179.9° |
H111 | C11 | H112 | H113 | 120.0° | 120.0° |