DCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C7 | doub | 1.21Å | 1.26Å | |
| C7 | O3 | sing | 1.35Å | 1.26Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.29Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | O2 | sing | 1.35Å | 1.26Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C3 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.31Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.28Å | Aromatic |
| N4 | C9 | sing | 1.33Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | N5 | sing | 1.47Å | 1.43Å | |
| N5 | C13 | sing | 1.47Å | 1.43Å | |
| N5 | C14 | sing | 1.47Å | 1.43Å | |
| N5 | C11 | sing | 1.47Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | O5 | sing | 1.43Å | 1.22Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C7 | O3 | 120.0° | 120.0° |
| O4 | C7 | C6 | 120.1° | 120.0° |
| O3 | C7 | C6 | 119.8° | 120.0° |
| C7 | O3 | HO3 | 109.5° | 117.0° |
| C7 | C6 | C5 | 120.6° | 119.6° |
| C7 | C6 | N1 | 119.3° | 119.6° |
| C5 | C6 | N1 | 120.1° | 120.8° |
| C6 | C5 | C4 | 118.4° | 119.2° |
| C6 | C5 | H5 | 120.8° | 120.4° |
| C6 | N1 | C2 | 124.9° | 121.7° |
| C5 | C4 | C3 | 119.9° | 118.4° |
| C5 | C4 | N2 | 118.6° | 120.8° |
| C4 | C5 | H5 | 120.8° | 120.4° |
| N1 | C2 | C1 | 117.5° | 119.6° |
| N1 | C2 | C3 | 122.3° | 120.7° |
| C1 | C2 | C3 | 120.2° | 119.6° |
| C2 | C1 | O2 | 120.4° | 120.0° |
| C2 | C1 | O1 | 119.1° | 120.0° |
| C2 | C3 | C4 | 114.3° | 119.2° |
| C2 | C3 | H3 | 122.8° | 120.4° |
| O2 | C1 | O1 | 120.5° | 120.0° |
| C1 | O2 | H2 | 109.5° | 117.0° |
| C3 | C4 | N2 | 121.3° | 120.9° |
| C4 | C3 | H3 | 122.9° | 120.4° |
| C4 | N2 | C8 | 129.7° | 126.8° |
| C4 | N2 | N3 | 122.5° | 126.9° |
| C8 | N2 | N3 | 107.7° | 106.3° |
| N2 | C8 | C9 | 106.9° | 106.7° |
| N2 | C8 | H8 | 126.5° | 126.6° |
| N2 | N3 | N4 | 108.7° | 108.0° |
| C8 | C9 | N4 | 108.7° | 109.0° |
| C8 | C9 | C10 | 126.7° | 125.4° |
| C9 | C8 | H8 | 126.6° | 126.6° |
| N3 | N4 | C9 | 107.9° | 109.9° |
| N4 | C9 | C10 | 124.5° | 125.5° |
| C9 | C10 | N5 | 120.1° | 109.5° |
| C9 | C10 | H101 | 106.8° | 109.5° |
| C9 | C10 | H102 | 106.7° | 109.5° |
| C10 | N5 | C13 | 110.3° | 109.5° |
| C10 | N5 | C14 | 109.4° | 109.5° |
| C10 | N5 | C11 | 108.5° | 109.5° |
| N5 | C10 | H101 | 106.7° | 109.5° |
| N5 | C10 | H102 | 106.7° | 109.5° |
| C13 | N5 | C14 | 109.4° | 109.5° |
| C13 | N5 | C11 | 109.7° | 109.5° |
| N5 | C13 | H131 | 109.5° | 109.5° |
| N5 | C13 | H132 | 109.4° | 109.5° |
| N5 | C13 | H133 | 109.4° | 109.5° |
| C14 | N5 | C11 | 109.6° | 109.5° |
| N5 | C14 | H141 | 109.5° | 109.5° |
| N5 | C14 | H142 | 109.4° | 109.4° |
| N5 | C14 | H143 | 109.5° | 109.5° |
| N5 | C11 | C12 | 118.7° | 109.5° |
| N5 | C11 | H111 | 107.1° | 109.5° |
| N5 | C11 | H112 | 107.1° | 109.4° |
| C11 | C12 | O5 | 119.8° | 109.4° |
| C12 | C11 | H111 | 107.1° | 109.5° |
| C12 | C11 | H112 | 107.1° | 109.5° |
| C11 | C12 | H121 | 106.8° | 109.4° |
| C11 | C12 | H122 | 106.8° | 109.5° |
| C12 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C12 | H121 | 106.8° | 109.5° |
| O5 | C12 | H122 | 106.8° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C7 | O3 | C6 | 176.5° | 179.7° |
| O4 | C7 | C6 | C5 | 3.7° | 0.0° |
| O4 | C7 | C6 | N1 | 174.3° | 179.7° |
| O4 | C7 | O3 | HO3 | 0.0° | 0.0° |
| O3 | C7 | C6 | C5 | 179.9° | 179.7° |
| O3 | C7 | C6 | N1 | 2.1° | 0.6° |
| C7 | C6 | C5 | N1 | 178.0° | 179.7° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | N1 | C2 | 179.3° | 180.0° |
| C7 | C6 | C5 | H5 | 0.2° | 0.1° |
| C6 | C7 | O3 | HO3 | 176.5° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 1.3° | 0.3° |
| C6 | C5 | C4 | C3 | 2.7° | 0.0° |
| C6 | C5 | C4 | N2 | 177.8° | 180.0° |
| N1 | C6 | C5 | C4 | 1.9° | 0.3° |
| C6 | N1 | C2 | C1 | 179.6° | 179.9° |
| C6 | N1 | C2 | C3 | 1.6° | 0.0° |
| N1 | C6 | C5 | H5 | 178.2° | 179.7° |
| C5 | C4 | C3 | C2 | 2.9° | 0.3° |
| C5 | C4 | C3 | N2 | 174.9° | 180.0° |
| C5 | C4 | N2 | C8 | 155.9° | 180.0° |
| C5 | C4 | N2 | N3 | 28.5° | 0.3° |
| C5 | C4 | C3 | H3 | 177.2° | 179.9° |
| N1 | C2 | C1 | C3 | 178.0° | 180.0° |
| N1 | C2 | C1 | O2 | 179.5° | 0.0° |
| N1 | C2 | C1 | O1 | 3.2° | 180.0° |
| N1 | C2 | C3 | C4 | 2.3° | 0.3° |
| N1 | C2 | C3 | H3 | 177.7° | 179.9° |
| C2 | C1 | O2 | O1 | 177.3° | 179.9° |
| C1 | C2 | C3 | C4 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C1 | O2 | H2 | 177.3° | 180.0° |
| C3 | C2 | C1 | O2 | 2.5° | 180.0° |
| C3 | C2 | C1 | O1 | 174.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | N2 | 177.8° | 179.8° |
| O1 | C1 | O2 | H2 | 0.0° | 0.0° |
| C3 | C4 | N2 | C8 | 29.1° | 0.0° |
| C3 | C4 | N2 | N3 | 146.5° | 179.6° |
| C3 | C4 | C5 | H5 | 177.3° | 180.0° |
| C4 | N2 | C8 | N3 | 176.0° | 179.7° |
| C4 | N2 | C8 | C9 | 177.6° | 180.0° |
| C4 | N2 | N3 | N4 | 177.8° | 180.0° |
| N2 | C4 | C5 | H5 | 2.2° | 0.0° |
| N2 | C4 | C3 | H3 | 2.2° | 0.0° |
| C4 | N2 | C8 | H8 | 2.4° | 0.0° |
| N2 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | N2 | N3 | N4 | 1.5° | 0.3° |
| N2 | C8 | C9 | N4 | 1.1° | 0.2° |
| N2 | C8 | C9 | C10 | 179.3° | 180.0° |
| N3 | N2 | C8 | C9 | 1.6° | 0.3° |
| N2 | N3 | N4 | C9 | 0.8° | 0.2° |
| N3 | N2 | C8 | H8 | 178.4° | 179.7° |
| C8 | C9 | N4 | N3 | 0.2° | 0.0° |
| C8 | C9 | N4 | C10 | 179.6° | 179.8° |
| C8 | C9 | C10 | N5 | 115.4° | 95.0° |
| C8 | C9 | C10 | H101 | 123.1° | 145.0° |
| C8 | C9 | C10 | H102 | 6.1° | 25.0° |
| N3 | N4 | C9 | C10 | 179.8° | 179.8° |
| N4 | C9 | C10 | N5 | 65.1° | 84.8° |
| N4 | C9 | C8 | H8 | 178.9° | 179.8° |
| N4 | C9 | C10 | H101 | 56.4° | 35.2° |
| N4 | C9 | C10 | H102 | 173.5° | 155.2° |
| C9 | C10 | N5 | H101 | 121.5° | 119.9° |
| C9 | C10 | N5 | H102 | 121.5° | 120.0° |
| C9 | C10 | N5 | C13 | 41.4° | 60.0° |
| C9 | C10 | N5 | C14 | 79.0° | 60.0° |
| C9 | C10 | N5 | C11 | 161.5° | 180.0° |
| C10 | C9 | C8 | H8 | 0.7° | 0.0° |
| C9 | C10 | H101 | H102 | 115.2° | 120.0° |
| C10 | N5 | C13 | C14 | 120.4° | 120.0° |
| C10 | N5 | C13 | C11 | 119.4° | 120.0° |
| C10 | N5 | C14 | C11 | 118.8° | 120.0° |
| C10 | N5 | C11 | C12 | 67.1° | 175.1° |
| N5 | C10 | H101 | H102 | 115.1° | 120.0° |
| C10 | N5 | C13 | H131 | 180.0° | 60.0° |
| C10 | N5 | C13 | H132 | 60.0° | 179.9° |
| C10 | N5 | C13 | H133 | 60.0° | 60.0° |
| C10 | N5 | C14 | H141 | 180.0° | 69.1° |
| C10 | N5 | C14 | H142 | 60.0° | 170.9° |
| C10 | N5 | C14 | H143 | 60.0° | 51.0° |
| C10 | N5 | C11 | H111 | 171.6° | 64.9° |
| C10 | N5 | C11 | H112 | 54.2° | 55.0° |
| C13 | N5 | C14 | C11 | 120.3° | 120.0° |
| C13 | N5 | C11 | C12 | 172.4° | 55.1° |
| C13 | N5 | C10 | H101 | 80.1° | 180.0° |
| C13 | N5 | C10 | H102 | 162.9° | 60.0° |
| N5 | C13 | H131 | H132 | 120.0° | 120.1° |
| N5 | C13 | H131 | H133 | 120.0° | 120.0° |
| N5 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | N5 | C14 | H141 | 59.1° | 170.9° |
| C13 | N5 | C14 | H142 | 179.0° | 50.9° |
| C13 | N5 | C14 | H143 | 61.0° | 69.1° |
| C13 | N5 | C11 | H111 | 51.1° | 175.1° |
| C13 | N5 | C11 | H112 | 66.3° | 65.0° |
| C14 | N5 | C11 | C12 | 52.3° | 64.9° |
| C14 | N5 | C10 | H101 | 159.4° | 60.0° |
| C14 | N5 | C10 | H102 | 42.4° | 180.0° |
| C14 | N5 | C13 | H131 | 59.6° | 60.0° |
| C14 | N5 | C13 | H132 | 60.4° | 60.0° |
| C14 | N5 | C13 | H133 | 179.6° | 180.0° |
| N5 | C14 | H141 | H142 | 120.0° | 119.9° |
| N5 | C14 | H141 | H143 | 120.0° | 120.0° |
| N5 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | N5 | C11 | H111 | 69.1° | 55.1° |
| C14 | N5 | C11 | H112 | 173.6° | 175.0° |
| N5 | C11 | C12 | H111 | 121.3° | 120.0° |
| N5 | C11 | C12 | H112 | 121.3° | 120.0° |
| N5 | C11 | C12 | O5 | 52.2° | 67.5° |
| C11 | N5 | C10 | H101 | 40.0° | 60.0° |
| C11 | N5 | C10 | H102 | 77.0° | 60.0° |
| C11 | N5 | C13 | H131 | 60.6° | 180.0° |
| C11 | N5 | C13 | H132 | 179.4° | 60.0° |
| C11 | N5 | C13 | H133 | 59.4° | 60.0° |
| C11 | N5 | C14 | H141 | 61.2° | 50.9° |
| C11 | N5 | C14 | H142 | 58.8° | 69.1° |
| C11 | N5 | C14 | H143 | 178.8° | 170.9° |
| N5 | C11 | H111 | H112 | 115.8° | 120.0° |
| N5 | C11 | C12 | H121 | 69.2° | 172.5° |
| N5 | C11 | C12 | H122 | 173.7° | 52.6° |
| C11 | C12 | O5 | H121 | 121.5° | 120.0° |
| C11 | C12 | O5 | H122 | 121.5° | 120.0° |
| C12 | C11 | H111 | H112 | 115.8° | 120.1° |
| C11 | C12 | O5 | HO5 | 180.0° | 180.0° |
| C11 | C12 | H121 | H122 | 115.3° | 120.0° |
| O5 | C12 | C11 | H111 | 173.6° | 52.5° |
| O5 | C12 | C11 | H112 | 69.1° | 172.6° |
| O5 | C12 | H121 | H122 | 115.3° | 120.1° |
| H131 | C13 | H132 | H133 | 120.0° | 119.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
| H111 | C11 | C12 | H121 | 52.1° | 67.5° |
| H111 | C11 | C12 | H122 | 64.9° | 172.6° |
| H112 | C11 | C12 | H121 | 169.5° | 52.5° |
| H112 | C11 | C12 | H122 | 52.4° | 67.4° |
| HO5 | O5 | C12 | H121 | 58.5° | 60.0° |
| HO5 | O5 | C12 | H122 | 58.5° | 60.0° |
