IEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.43Å | |
| C1 | O1A | doub | 1.21Å | 1.37Å | |
| C1 | O1B | sing | 1.35Å | 1.29Å | |
| C2 | C3 | doub | 1.33Å | 1.57Å | |
| C2 | O6 | sing | 1.36Å | 1.30Å | |
| C3 | C4 | sing | 1.50Å | 1.57Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | N5 | sing | 1.46Å | 1.48Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O7 | sing | 1.43Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.48Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O7 | C7 | sing | 1.43Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N5 | sing | 1.35Å | 1.35Å | |
| C11 | O11 | doub | 1.21Å | 1.38Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O4 | HO4 | 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 | 122.1° | 120.0° |
| C2 | C1 | O1B | 120.3° | 120.0° |
| C1 | C2 | C3 | 121.8° | 118.5° |
| C1 | C2 | O6 | 116.5° | 118.5° |
| O1A | C1 | O1B | 117.6° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C3 | C2 | O6 | 121.7° | 123.0° |
| C2 | C3 | C4 | 110.1° | 122.3° |
| C2 | C3 | H3 | 125.0° | 118.8° |
| C2 | O6 | C6 | 120.2° | 117.7° |
| C4 | C3 | H3 | 125.0° | 118.9° |
| C3 | C4 | C5 | 113.9° | 109.5° |
| C3 | C4 | O4 | 107.7° | 109.5° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| C5 | C4 | O4 | 110.6° | 109.4° |
| C5 | C4 | H4 | 107.7° | 109.5° |
| C4 | C5 | C6 | 106.5° | 108.2° |
| C4 | C5 | N5 | 108.3° | 109.7° |
| C4 | C5 | H5 | 109.5° | 109.7° |
| O4 | C4 | H4 | 109.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | N5 | 112.9° | 109.7° |
| C6 | C5 | H5 | 109.4° | 109.8° |
| C5 | C6 | O7 | 115.1° | 109.7° |
| C5 | C6 | O6 | 108.3° | 108.4° |
| C5 | C6 | H6 | 108.4° | 109.7° |
| N5 | C5 | H5 | 110.3° | 109.8° |
| C5 | N5 | C11 | 125.6° | 120.0° |
| C5 | N5 | HN5 | 117.2° | 120.0° |
| O7 | C6 | O6 | 106.9° | 109.7° |
| O7 | C6 | H6 | 108.6° | 109.7° |
| C6 | O7 | C7 | 113.0° | 114.0° |
| O6 | C6 | H6 | 109.3° | 109.5° |
| O7 | C7 | C8 | 111.4° | 109.4° |
| O7 | C7 | H71 | 109.0° | 109.4° |
| O7 | C7 | H72 | 109.0° | 109.5° |
| C8 | C7 | H71 | 109.0° | 109.5° |
| C8 | C7 | H72 | 109.0° | 109.5° |
| C7 | C8 | C9 | 108.4° | 109.5° |
| C7 | C8 | C10 | 109.3° | 109.5° |
| C7 | C8 | H8 | 109.1° | 109.5° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| C9 | C8 | C10 | 111.5° | 109.5° |
| C9 | C8 | H8 | 109.3° | 109.4° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H92 | 109.4° | 109.5° |
| C8 | C9 | H93 | 109.4° | 109.4° |
| C10 | C8 | H8 | 109.2° | 109.5° |
| C8 | C10 | H101 | 109.5° | 109.5° |
| C8 | C10 | H102 | 109.4° | 109.5° |
| C8 | C10 | H103 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| C12 | C11 | N5 | 119.2° | 120.0° |
| C12 | C11 | O11 | 117.2° | 120.1° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| N5 | C11 | O11 | 123.6° | 119.9° |
| C11 | N5 | HN5 | 117.2° | 120.0° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1A | O1B | 179.2° | 179.7° |
| C1 | C2 | C3 | O6 | 178.0° | 179.7° |
| C1 | C2 | C3 | C4 | 157.0° | 179.6° |
| C1 | C2 | C3 | H3 | 23.0° | 0.4° |
| C1 | C2 | O6 | C6 | 146.9° | 163.6° |
| C2 | C1 | O1B | HO1B | 179.2° | 180.0° |
| O1A | C1 | C2 | C3 | 158.6° | 0.0° |
| O1A | C1 | C2 | O6 | 23.3° | 179.7° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
| O1B | C1 | C2 | C3 | 22.2° | 179.7° |
| O1B | C1 | C2 | O6 | 155.9° | 0.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 37.3° | 17.6° |
| C2 | C3 | C4 | O4 | 160.4° | 137.5° |
| C2 | C3 | C4 | H4 | 82.0° | 102.5° |
| C3 | C2 | O6 | C6 | 35.0° | 16.2° |
| O6 | C2 | C3 | C4 | 25.0° | 0.1° |
| O6 | C2 | C3 | H3 | 155.0° | 179.9° |
| C2 | O6 | C6 | C5 | 53.5° | 47.5° |
| C2 | O6 | C6 | O7 | 178.1° | 167.3° |
| C2 | O6 | C6 | H6 | 64.4° | 72.2° |
| C3 | C4 | C5 | O4 | 121.5° | 120.0° |
| C3 | C4 | C5 | H4 | 119.1° | 120.0° |
| C3 | C4 | O4 | H4 | 116.4° | 120.0° |
| C3 | C4 | C5 | C6 | 57.2° | 47.2° |
| C3 | C4 | C5 | N5 | 178.8° | 166.9° |
| C3 | C4 | C5 | H5 | 60.9° | 72.5° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| H3 | C3 | C4 | C5 | 142.7° | 162.4° |
| H3 | C3 | C4 | O4 | 19.6° | 42.5° |
| H3 | C3 | C4 | H4 | 98.0° | 77.5° |
| C5 | C4 | O4 | H4 | 118.4° | 120.0° |
| C4 | C5 | C6 | N5 | 118.6° | 119.7° |
| C4 | C5 | C6 | H5 | 118.2° | 119.7° |
| C4 | C5 | N5 | H5 | 119.8° | 120.6° |
| C4 | C5 | C6 | O7 | 178.8° | 177.3° |
| C4 | C5 | C6 | O6 | 61.6° | 62.9° |
| C4 | C5 | C6 | H6 | 57.0° | 56.7° |
| C4 | C5 | N5 | C11 | 119.7° | 85.0° |
| C4 | C5 | N5 | HN5 | 60.3° | 95.0° |
| C5 | C4 | O4 | HO4 | 54.9° | 180.0° |
| O4 | C4 | C5 | C6 | 178.7° | 167.2° |
| O4 | C4 | C5 | N5 | 59.6° | 73.2° |
| O4 | C4 | C5 | H5 | 60.6° | 47.5° |
| H4 | C4 | C5 | C6 | 61.9° | 72.8° |
| H4 | C4 | C5 | N5 | 59.7° | 46.8° |
| H4 | C4 | C5 | H5 | 180.0° | 167.5° |
| H4 | C4 | O4 | HO4 | 63.6° | 60.0° |
| C6 | C5 | N5 | H5 | 122.7° | 120.7° |
| C5 | C6 | O7 | O6 | 120.4° | 119.0° |
| C5 | C6 | O7 | H6 | 121.7° | 120.6° |
| C5 | C6 | O6 | H6 | 117.9° | 119.7° |
| C5 | C6 | O7 | C7 | 179.4° | 175.1° |
| C6 | C5 | N5 | C11 | 122.7° | 156.2° |
| C6 | C5 | N5 | HN5 | 57.2° | 23.8° |
| N5 | C5 | C6 | O7 | 60.2° | 57.7° |
| N5 | C5 | C6 | O6 | 179.8° | 177.5° |
| N5 | C5 | C6 | H6 | 61.7° | 63.0° |
| C5 | N5 | C11 | C12 | 179.6° | 180.0° |
| C5 | N5 | C11 | HN5 | 180.0° | 180.0° |
| C5 | N5 | C11 | O11 | 0.3° | 0.0° |
| H5 | C5 | C6 | O7 | 63.0° | 63.0° |
| H5 | C5 | C6 | O6 | 56.6° | 56.8° |
| H5 | C5 | C6 | H6 | 175.1° | 176.4° |
| H5 | C5 | N5 | C11 | 0.1° | 35.6° |
| H5 | C5 | N5 | HN5 | 179.9° | 144.4° |
| O7 | C6 | O6 | H6 | 117.4° | 120.5° |
| C6 | O7 | C7 | C8 | 179.1° | 180.0° |
| C6 | O7 | C7 | H71 | 60.6° | 60.0° |
| C6 | O7 | C7 | H72 | 58.8° | 60.0° |
| O6 | C6 | O7 | C7 | 59.0° | 65.9° |
| H6 | C6 | O7 | C7 | 58.9° | 54.4° |
| O7 | C7 | C8 | H71 | 120.3° | 119.9° |
| O7 | C7 | C8 | H72 | 120.3° | 120.0° |
| O7 | C7 | H71 | H72 | 119.1° | 120.0° |
| O7 | C7 | C8 | C9 | 170.1° | 175.0° |
| O7 | C7 | C8 | C10 | 68.2° | 65.0° |
| O7 | C7 | C8 | H8 | 51.1° | 55.0° |
| C8 | C7 | H71 | H72 | 119.1° | 120.0° |
| C7 | C8 | C9 | C10 | 120.3° | 120.0° |
| C7 | C8 | C9 | H8 | 118.8° | 120.0° |
| C7 | C8 | C10 | H8 | 119.3° | 120.0° |
| C7 | C8 | C9 | H91 | 180.0° | 60.0° |
| C7 | C8 | C9 | H92 | 60.0° | 180.0° |
| C7 | C8 | C9 | H93 | 60.0° | 60.0° |
| C7 | C8 | C10 | H101 | 180.0° | 60.0° |
| C7 | C8 | C10 | H102 | 60.0° | 180.0° |
| C7 | C8 | C10 | H103 | 60.0° | 60.0° |
| H71 | C7 | C8 | C9 | 69.6° | 55.1° |
| H71 | C7 | C8 | C10 | 52.1° | 175.1° |
| H71 | C7 | C8 | H8 | 171.5° | 64.9° |
| H72 | C7 | C8 | C9 | 49.8° | 65.0° |
| H72 | C7 | C8 | C10 | 171.5° | 55.0° |
| H72 | C7 | C8 | H8 | 69.1° | 175.0° |
| C9 | C8 | C10 | H8 | 120.9° | 120.0° |
| C8 | C9 | H91 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H93 | 120.0° | 120.0° |
| C8 | C9 | H92 | H93 | 119.9° | 119.9° |
| C9 | C8 | C10 | H101 | 60.2° | 180.0° |
| C9 | C8 | C10 | H102 | 179.8° | 60.0° |
| C9 | C8 | C10 | H103 | 59.8° | 60.0° |
| C10 | C8 | C9 | H91 | 59.7° | 60.0° |
| C10 | C8 | C9 | H92 | 60.4° | 60.0° |
| C10 | C8 | C9 | H93 | 179.7° | 180.0° |
| C8 | C10 | H101 | H102 | 120.0° | 120.0° |
| C8 | C10 | H101 | H103 | 120.0° | 120.0° |
| C8 | C10 | H102 | H103 | 120.0° | 120.0° |
| H8 | C8 | C9 | H91 | 61.2° | 180.0° |
| H8 | C8 | C9 | H92 | 178.8° | 60.0° |
| H8 | C8 | C9 | H93 | 58.8° | 60.0° |
| H8 | C8 | C10 | H101 | 60.7° | 60.0° |
| H8 | C8 | C10 | H102 | 59.3° | 60.0° |
| H8 | C8 | C10 | H103 | 179.3° | 180.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C12 | C11 | N5 | O11 | 179.8° | 180.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C11 | N5 | HN5 | 0.4° | 0.0° |
| N5 | C11 | C12 | H121 | 179.9° | 90.0° |
| N5 | C11 | C12 | H122 | 60.1° | 150.0° |
| N5 | C11 | C12 | H123 | 59.9° | 30.0° |
| O11 | C11 | C12 | H121 | 0.0° | 90.0° |
| O11 | C11 | C12 | H122 | 120.0° | 30.0° |
| O11 | C11 | C12 | H123 | 120.0° | 150.0° |
| O11 | C11 | N5 | HN5 | 179.7° | 180.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
