J3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N4 | sing | 1.22Å | 1.36Å | Aromatic |
| O1 | N2 | sing | 1.22Å | 1.35Å | Aromatic |
| N4 | C9 | doub | 1.31Å | 1.24Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | N1 | sing | 1.47Å | 1.43Å | |
| C9 | C8 | sing | 1.48Å | 1.46Å | Aromatic |
| C9 | C4 | sing | 1.46Å | 1.47Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| N1 | C4 | sing | 1.39Å | 1.40Å | |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| O3 | N3 | doub | 1.22Å | 1.33Å | |
| C4 | C5 | doub | 1.37Å | 1.36Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C7 | N3 | sing | 1.48Å | 1.38Å | |
| C7 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| N3 | O2 | sing | 1.22Å | 1.30Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | O4 | doub | 1.21Å | 1.27Å | |
| C2 | O5 | sing | 1.34Å | 1.27Å | |
| O5 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | O1 | N2 | 113.1° | 116.2° |
| O1 | N4 | C9 | 107.4° | 109.1° |
| O1 | N2 | C8 | 103.1° | 109.0° |
| N4 | C9 | C8 | 108.5° | 102.9° |
| N4 | C9 | C4 | 130.3° | 138.8° |
| N2 | C8 | C9 | 107.9° | 102.7° |
| N2 | C8 | C7 | 133.8° | 138.7° |
| C10 | N1 | C4 | 126.7° | 111.0° |
| C10 | N1 | C1 | 112.4° | 111.0° |
| N1 | C10 | H6 | 109.5° | 109.5° |
| N1 | C10 | H7 | 109.5° | 109.5° |
| N1 | C10 | H8 | 109.5° | 109.5° |
| C8 | C9 | C4 | 121.1° | 118.2° |
| C9 | C8 | C7 | 118.1° | 118.6° |
| C9 | C4 | N1 | 118.8° | 120.7° |
| C9 | C4 | C5 | 116.0° | 118.6° |
| C8 | C7 | N3 | 117.0° | 120.0° |
| C8 | C7 | C6 | 119.2° | 120.1° |
| C4 | N1 | C1 | 119.8° | 111.0° |
| N1 | C4 | C5 | 125.2° | 120.7° |
| N1 | C1 | C3 | 112.7° | 109.5° |
| N1 | C1 | H4 | 108.7° | 109.5° |
| N1 | C1 | H5 | 108.7° | 109.5° |
| O3 | N3 | C7 | 116.3° | 120.0° |
| O3 | N3 | O2 | 119.7° | 120.0° |
| C4 | C5 | C6 | 125.3° | 121.8° |
| C4 | C5 | H10 | 117.3° | 119.1° |
| C1 | C3 | C2 | 116.8° | 109.5° |
| C1 | C3 | H2 | 107.6° | 109.4° |
| C1 | C3 | H3 | 107.6° | 109.5° |
| C3 | C1 | H4 | 108.6° | 109.5° |
| C3 | C1 | H5 | 108.6° | 109.5° |
| N3 | C7 | C6 | 123.8° | 119.9° |
| C7 | N3 | O2 | 123.6° | 120.0° |
| C7 | C6 | C5 | 119.9° | 122.7° |
| C7 | C6 | H9 | 120.1° | 118.6° |
| C3 | C2 | O4 | 117.4° | 120.0° |
| C3 | C2 | O5 | 119.2° | 120.0° |
| C2 | C3 | H2 | 107.6° | 109.5° |
| C2 | C3 | H3 | 107.6° | 109.5° |
| C5 | C6 | H9 | 120.1° | 118.7° |
| C6 | C5 | H10 | 117.4° | 119.2° |
| O4 | C2 | O5 | 123.2° | 120.0° |
| C2 | O5 | H1 | 109.5° | 117.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.4° | 109.4° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | O1 | N2 | C8 | 1.4° | 0.1° |
| O1 | N4 | C9 | C8 | 1.8° | 0.0° |
| O1 | N4 | C9 | C4 | 175.6° | 180.0° |
| N2 | O1 | N4 | C9 | 2.1° | 0.1° |
| O1 | N2 | C8 | C9 | 0.3° | 0.1° |
| O1 | N2 | C8 | C7 | 174.1° | 179.9° |
| N4 | C9 | C8 | N2 | 1.0° | 0.0° |
| N4 | C9 | C8 | C4 | 177.7° | 180.0° |
| N4 | C9 | C8 | C7 | 176.4° | 179.9° |
| N4 | C9 | C4 | N1 | 3.4° | 0.0° |
| N4 | C9 | C4 | C5 | 179.7° | 179.7° |
| N2 | C8 | C9 | C7 | 175.4° | 179.9° |
| N2 | C8 | C9 | C4 | 176.7° | 180.0° |
| N2 | C8 | C7 | N3 | 5.8° | 0.2° |
| N2 | C8 | C7 | C6 | 175.1° | 179.9° |
| C10 | N1 | C4 | C9 | 10.0° | 115.8° |
| C10 | N1 | C4 | C1 | 167.3° | 123.9° |
| C10 | N1 | C4 | C5 | 166.6° | 63.9° |
| C10 | N1 | C1 | C3 | 96.6° | 66.0° |
| C10 | N1 | C1 | H4 | 142.9° | 54.0° |
| C10 | N1 | C1 | H5 | 23.8° | 173.9° |
| N1 | C10 | H6 | H7 | 120.0° | 120.0° |
| N1 | C10 | H6 | H8 | 120.0° | 120.0° |
| N1 | C10 | H7 | H8 | 120.0° | 120.1° |
| C8 | C9 | C4 | N1 | 179.4° | 180.0° |
| C8 | C9 | C4 | C5 | 2.5° | 0.2° |
| C9 | C8 | C7 | N3 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 1.1° | 0.1° |
| C4 | C9 | C8 | C7 | 1.3° | 0.1° |
| C9 | C4 | N1 | C5 | 176.6° | 179.7° |
| C9 | C4 | N1 | C1 | 177.3° | 120.3° |
| C9 | C4 | C5 | C6 | 7.0° | 0.6° |
| C9 | C4 | C5 | H10 | 173.0° | 179.8° |
| C8 | C7 | N3 | O3 | 3.5° | 0.0° |
| C8 | C7 | N3 | C6 | 179.0° | 179.9° |
| C8 | C7 | N3 | O2 | 176.7° | 180.0° |
| C8 | C7 | C6 | C5 | 2.8° | 0.2° |
| C8 | C7 | C6 | H9 | 177.2° | 180.0° |
| C4 | N1 | C1 | C3 | 94.4° | 170.0° |
| N1 | C4 | C5 | C6 | 176.3° | 179.7° |
| C4 | N1 | C1 | H4 | 26.1° | 70.0° |
| C4 | N1 | C1 | H5 | 145.2° | 50.0° |
| C4 | N1 | C10 | H6 | 180.0° | 60.0° |
| C4 | N1 | C10 | H7 | 60.0° | 180.0° |
| C4 | N1 | C10 | H8 | 60.0° | 60.0° |
| N1 | C4 | C5 | H10 | 3.7° | 0.0° |
| C1 | N1 | C4 | C5 | 0.7° | 60.0° |
| N1 | C1 | C3 | H4 | 120.5° | 120.0° |
| N1 | C1 | C3 | H5 | 120.5° | 120.0° |
| N1 | C1 | C3 | C2 | 176.9° | 179.9° |
| N1 | C1 | C3 | H2 | 55.9° | 60.0° |
| N1 | C1 | C3 | H3 | 62.0° | 60.0° |
| N1 | C1 | H4 | H5 | 118.6° | 119.9° |
| C1 | N1 | C10 | H6 | 11.9° | 176.0° |
| C1 | N1 | C10 | H7 | 108.1° | 56.1° |
| C1 | N1 | C10 | H8 | 131.9° | 64.0° |
| O3 | N3 | C7 | O2 | 173.2° | 180.0° |
| O3 | N3 | C7 | C6 | 175.6° | 179.9° |
| C4 | C5 | C6 | C7 | 7.4° | 0.6° |
| C4 | C5 | C6 | H10 | 180.0° | 179.7° |
| C4 | C5 | C6 | H9 | 172.6° | 179.6° |
| C1 | C3 | C2 | H2 | 121.1° | 120.0° |
| C1 | C3 | C2 | H3 | 121.0° | 120.0° |
| C1 | C3 | C2 | O4 | 10.6° | 0.1° |
| C1 | C3 | C2 | O5 | 164.1° | 179.7° |
| C1 | C3 | H2 | H3 | 116.7° | 120.0° |
| C3 | C1 | H4 | H5 | 118.5° | 120.0° |
| N3 | C7 | C6 | C5 | 176.2° | 179.7° |
| N3 | C7 | C6 | H9 | 3.8° | 0.1° |
| C6 | C7 | N3 | O2 | 2.4° | 0.1° |
| C7 | C6 | C5 | H9 | 180.0° | 179.8° |
| C7 | C6 | C5 | H10 | 172.6° | 179.7° |
| C3 | C2 | O4 | O5 | 174.4° | 179.7° |
| C3 | C2 | O5 | H1 | 174.3° | 179.7° |
| C2 | C3 | H2 | H3 | 116.7° | 120.0° |
| C2 | C3 | C1 | H4 | 62.6° | 60.0° |
| C2 | C3 | C1 | H5 | 56.5° | 59.9° |
| O4 | C2 | O5 | H1 | 0.0° | 0.1° |
| O4 | C2 | C3 | H2 | 110.5° | 120.0° |
| O4 | C2 | C3 | H3 | 131.6° | 120.0° |
| O5 | C2 | C3 | H2 | 74.9° | 60.3° |
| O5 | C2 | C3 | H3 | 43.0° | 59.7° |
| H2 | C3 | C1 | H4 | 176.4° | 180.0° |
| H2 | C3 | C1 | H5 | 64.6° | 60.1° |
| H3 | C3 | C1 | H4 | 58.5° | 60.0° |
| H3 | C3 | C1 | H5 | 177.5° | 179.9° |
| H6 | C10 | H7 | H8 | 120.0° | 119.9° |
| H9 | C6 | C5 | H10 | 7.4° | 0.0° |
