LDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.23Å | 1.20Å | |
| C2 | N3 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | N2 | sing | 1.42Å | 1.33Å | Aromatic |
| N3 | C3 | doub | 1.31Å | 1.29Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.34Å | |
| C3 | C4 | sing | 1.49Å | 1.49Å | Aromatic |
| N4 | HN41 | sing | 0.99Å | 1.00Å | |
| N4 | HN42 | sing | 0.99Å | 1.00Å | |
| C4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | N2 | sing | 1.39Å | 1.31Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | C8 | sing | 1.43Å | 1.47Å | |
| C8 | O4 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.52Å | 1.59Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.52Å | 1.58Å | |
| C10 | O3 | sing | 1.43Å | 1.46Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C11 | O4 | sing | 1.44Å | 1.45Å | |
| C11 | C12 | sing | 1.52Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | sing | 1.42Å | 1.46Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 116.4° | 120.1° |
| O1 | C2 | N2 | 122.3° | 121.0° |
| N3 | C2 | N2 | 121.3° | 118.8° |
| C2 | N3 | C3 | 121.5° | 121.0° |
| C2 | N2 | C5 | 117.8° | 119.4° |
| C2 | N2 | C8 | 121.3° | 122.0° |
| N3 | C3 | N4 | 123.6° | 120.1° |
| N3 | C3 | C4 | 115.8° | 121.7° |
| N4 | C3 | C4 | 120.5° | 118.2° |
| C3 | N4 | HN41 | 111.8° | 118.1° |
| C3 | N4 | HN42 | 124.1° | 118.0° |
| C3 | C4 | C5 | 118.6° | 116.3° |
| C3 | C4 | H4 | 120.7° | 120.5° |
| HN41 | N4 | HN42 | 124.1° | 123.9° |
| C5 | C4 | H4 | 120.7° | 123.1° |
| C4 | C5 | N2 | 124.8° | 122.7° |
| C4 | C5 | H5 | 117.6° | 121.1° |
| N2 | C5 | H5 | 117.6° | 116.2° |
| C5 | N2 | C8 | 120.9° | 118.6° |
| N2 | C8 | O4 | 115.2° | 109.4° |
| N2 | C8 | C9 | 112.4° | 113.0° |
| N2 | C8 | H8 | 101.8° | 107.7° |
| O4 | C8 | C9 | 104.1° | 107.2° |
| O4 | C8 | H8 | 110.4° | 108.0° |
| C8 | O4 | C11 | 112.4° | 109.1° |
| C9 | C8 | H8 | 113.3° | 111.4° |
| C8 | C9 | C10 | 107.7° | 102.1° |
| C8 | C9 | H91 | 110.1° | 111.7° |
| C8 | C9 | H92 | 110.5° | 110.6° |
| C10 | C9 | H91 | 110.1° | 114.2° |
| C10 | C9 | H92 | 110.5° | 109.7° |
| C9 | C10 | C11 | 99.8° | 102.9° |
| C9 | C10 | O3 | 110.8° | 108.4° |
| C9 | C10 | H10 | 115.9° | 113.8° |
| H91 | C9 | H92 | 108.1° | 108.4° |
| C11 | C10 | O3 | 112.5° | 109.6° |
| C11 | C10 | H10 | 114.2° | 114.0° |
| C10 | C11 | O4 | 109.8° | 106.3° |
| C10 | C11 | C12 | 116.1° | 112.9° |
| C10 | C11 | H11 | 103.4° | 112.2° |
| O3 | C10 | H10 | 103.9° | 107.9° |
| C10 | O3 | HO3 | 109.5° | 107.3° |
| O4 | C11 | C12 | 105.3° | 107.9° |
| O4 | C11 | H11 | 114.5° | 107.8° |
| C12 | C11 | H11 | 108.0° | 109.5° |
| C11 | C12 | O5 | 107.6° | 108.9° |
| C11 | C12 | H121 | 110.1° | 110.3° |
| C11 | C12 | H122 | 110.5° | 110.3° |
| O5 | C12 | H121 | 110.1° | 109.0° |
| O5 | C12 | H122 | 110.5° | 109.0° |
| C12 | O5 | HO5 | 109.5° | 106.9° |
| H121 | C12 | H122 | 108.1° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | N2 | 178.3° | 179.9° |
| O1 | C2 | N3 | C3 | 179.2° | 179.9° |
| O1 | C2 | N2 | C5 | 179.2° | 179.9° |
| O1 | C2 | N2 | C8 | 2.2° | 0.0° |
| C2 | N3 | C3 | N4 | 179.4° | 180.0° |
| C2 | N3 | C3 | C4 | 2.3° | 0.0° |
| N3 | C2 | N2 | C5 | 2.6° | 0.0° |
| N3 | C2 | N2 | C8 | 179.7° | 180.0° |
| N2 | C2 | N3 | C3 | 2.5° | 0.0° |
| C2 | N2 | C5 | C4 | 3.0° | 0.0° |
| C2 | N2 | C5 | C8 | 177.1° | 180.0° |
| C2 | N2 | C5 | H5 | 177.0° | 180.0° |
| C2 | N2 | C8 | O4 | 168.4° | 147.1° |
| C2 | N2 | C8 | C9 | 72.6° | 93.6° |
| C2 | N2 | C8 | H8 | 48.9° | 29.9° |
| N3 | C3 | N4 | C4 | 176.9° | 180.0° |
| N3 | C3 | N4 | HN41 | 0.0° | 132.8° |
| N3 | C3 | N4 | HN42 | 180.0° | 47.3° |
| N3 | C3 | C4 | C5 | 2.6° | 0.0° |
| N3 | C3 | C4 | H4 | 177.4° | 180.0° |
| C3 | N4 | HN41 | HN42 | 180.0° | 179.9° |
| N4 | C3 | C4 | C5 | 179.7° | 180.0° |
| N4 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C3 | N4 | HN41 | 176.9° | 47.1° |
| C4 | C3 | N4 | HN42 | 3.1° | 132.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N2 | 3.1° | 0.0° |
| C3 | C4 | C5 | H5 | 177.0° | 180.0° |
| C4 | C5 | N2 | H5 | 180.0° | 180.0° |
| C4 | C5 | N2 | C8 | 179.9° | 180.0° |
| H4 | C4 | C5 | N2 | 177.0° | 180.0° |
| H4 | C4 | C5 | H5 | 3.0° | 0.0° |
| C5 | N2 | C8 | O4 | 14.6° | 32.9° |
| C5 | N2 | C8 | C9 | 104.4° | 86.5° |
| C5 | N2 | C8 | H8 | 134.1° | 150.0° |
| H5 | C5 | N2 | C8 | 0.1° | 0.0° |
| N2 | C8 | O4 | C9 | 123.5° | 122.9° |
| N2 | C8 | O4 | H8 | 114.6° | 117.0° |
| N2 | C8 | C9 | H8 | 114.7° | 121.5° |
| N2 | C8 | C9 | C10 | 148.7° | 149.7° |
| N2 | C8 | C9 | H91 | 28.7° | 87.8° |
| N2 | C8 | C9 | H92 | 90.6° | 33.0° |
| N2 | C8 | O4 | C11 | 135.4° | 134.2° |
| O4 | C8 | C9 | H8 | 120.0° | 117.9° |
| O4 | C8 | C9 | C10 | 23.4° | 29.0° |
| O4 | C8 | C9 | H91 | 96.6° | 151.5° |
| O4 | C8 | C9 | H92 | 144.1° | 87.7° |
| C8 | O4 | C11 | C10 | 3.5° | 11.2° |
| C8 | O4 | C11 | C12 | 122.2° | 110.1° |
| C8 | O4 | C11 | H11 | 119.3° | 131.7° |
| C8 | C9 | C10 | H91 | 120.0° | 120.8° |
| C8 | C9 | C10 | H92 | 120.7° | 117.3° |
| C8 | C9 | H91 | H92 | 120.7° | 122.1° |
| C8 | C9 | C10 | C11 | 24.1° | 34.6° |
| C8 | C9 | C10 | O3 | 94.7° | 81.5° |
| C8 | C9 | C10 | H10 | 147.2° | 158.4° |
| C9 | C8 | O4 | C11 | 12.0° | 11.3° |
| H8 | C8 | C9 | C10 | 96.6° | 88.9° |
| H8 | C8 | C9 | H91 | 143.4° | 33.6° |
| H8 | C8 | C9 | H92 | 24.1° | 154.4° |
| H8 | C8 | O4 | C11 | 109.9° | 108.8° |
| C10 | C9 | H91 | H92 | 120.8° | 122.7° |
| C9 | C10 | C11 | O3 | 117.5° | 115.2° |
| C9 | C10 | C11 | H10 | 124.3° | 123.7° |
| C9 | C10 | O3 | H10 | 125.1° | 123.7° |
| C9 | C10 | O3 | HO3 | 130.9° | 40.5° |
| C9 | C10 | C11 | O4 | 17.4° | 29.1° |
| C9 | C10 | C11 | C12 | 101.9° | 89.0° |
| C9 | C10 | C11 | H11 | 140.0° | 146.7° |
| H91 | C9 | C10 | C11 | 95.9° | 155.3° |
| H91 | C9 | C10 | O3 | 145.3° | 39.2° |
| H91 | C9 | C10 | H10 | 27.2° | 80.8° |
| H92 | C9 | C10 | C11 | 144.8° | 82.7° |
| H92 | C9 | C10 | O3 | 26.0° | 161.2° |
| H92 | C9 | C10 | H10 | 92.1° | 41.1° |
| C11 | C10 | O3 | H10 | 124.1° | 124.7° |
| C11 | C10 | O3 | HO3 | 118.2° | 71.2° |
| C10 | C11 | O4 | C12 | 125.7° | 121.4° |
| C10 | C11 | O4 | H11 | 115.7° | 120.5° |
| C10 | C11 | C12 | H11 | 115.5° | 125.7° |
| C10 | C11 | C12 | O5 | 177.2° | 179.5° |
| C10 | C11 | C12 | H121 | 62.8° | 60.0° |
| C10 | C11 | C12 | H122 | 56.5° | 60.9° |
| O3 | C10 | C11 | O4 | 100.1° | 86.1° |
| O3 | C10 | C11 | C12 | 140.6° | 155.8° |
| O3 | C10 | C11 | H11 | 22.5° | 31.5° |
| H10 | C10 | O3 | HO3 | 5.8° | 164.2° |
| H10 | C10 | C11 | O4 | 141.7° | 152.8° |
| H10 | C10 | C11 | C12 | 22.4° | 34.7° |
| H10 | C10 | C11 | H11 | 95.7° | 89.5° |
| O4 | C11 | C12 | H11 | 122.8° | 117.1° |
| O4 | C11 | C12 | O5 | 55.5° | 63.3° |
| O4 | C11 | C12 | H121 | 175.5° | 177.2° |
| O4 | C11 | C12 | H122 | 65.2° | 56.3° |
| C11 | C12 | O5 | H121 | 120.0° | 120.3° |
| C11 | C12 | O5 | H122 | 120.7° | 120.4° |
| C11 | C12 | H121 | H122 | 120.8° | 121.5° |
| C11 | C12 | O5 | HO5 | 164.5° | 119.8° |
| H11 | C11 | C12 | O5 | 67.3° | 53.8° |
| H11 | C11 | C12 | H121 | 52.6° | 65.7° |
| H11 | C11 | C12 | H122 | 171.9° | 173.4° |
| O5 | C12 | H121 | H122 | 120.8° | 119.1° |
| H121 | C12 | O5 | HO5 | 44.5° | 119.9° |
| H122 | C12 | O5 | HO5 | 74.7° | 0.6° |
