35K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | N1 | sing | 1.35Å | 1.41Å | |
| C7 | C8 | sing | 1.49Å | 1.41Å | |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| N1 | C6 | sing | 1.39Å | 1.41Å | |
| C8 | N2 | sing | 1.35Å | 1.41Å | |
| C6 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C5 | sing | 1.39Å | 1.41Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.40Å | |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| O4 | C12 | doub | 1.21Å | 1.24Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | O3 | sing | 1.34Å | 1.25Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| N3 | H6 | sing | 1.01Å | 1.00Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N1 | 116.7° | 120.3° |
| O1 | C7 | C8 | 123.4° | 120.4° |
| N1 | C7 | C8 | 119.8° | 119.3° |
| C7 | N1 | C6 | 120.6° | 120.1° |
| C7 | N1 | H2 | 119.7° | 119.9° |
| C7 | C8 | O2 | 123.0° | 120.3° |
| C7 | C8 | N2 | 119.2° | 119.3° |
| O2 | C8 | N2 | 117.8° | 120.3° |
| N1 | C6 | C3 | 119.7° | 119.7° |
| N1 | C6 | C5 | 119.8° | 120.6° |
| C6 | N1 | H2 | 119.7° | 120.0° |
| C8 | N2 | C5 | 121.5° | 120.1° |
| C8 | N2 | H3 | 119.3° | 120.0° |
| C3 | C6 | C5 | 120.4° | 119.7° |
| C6 | C3 | C2 | 118.2° | 120.0° |
| C6 | C3 | H4 | 120.9° | 120.0° |
| C6 | C5 | N2 | 119.0° | 120.6° |
| C6 | C5 | C4 | 121.4° | 119.8° |
| N2 | C5 | C4 | 119.6° | 119.7° |
| C5 | N2 | H3 | 119.3° | 119.9° |
| C3 | C2 | C9 | 119.3° | 119.9° |
| C3 | C2 | C1 | 121.1° | 120.2° |
| C2 | C3 | H4 | 120.9° | 120.0° |
| C5 | C4 | C1 | 118.3° | 120.0° |
| C5 | C4 | H9 | 120.8° | 120.0° |
| C9 | C2 | C1 | 119.6° | 119.9° |
| C2 | C9 | C10 | 109.2° | 109.4° |
| C2 | C9 | H10 | 109.6° | 109.5° |
| C2 | C9 | H11 | 109.5° | 109.5° |
| C2 | C1 | C4 | 120.7° | 120.3° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C4 | C1 | H1 | 119.7° | 119.8° |
| C1 | C4 | H9 | 120.9° | 120.0° |
| C9 | C10 | C11 | 111.7° | 109.4° |
| C10 | C9 | H10 | 109.6° | 109.4° |
| C10 | C9 | H11 | 109.6° | 109.5° |
| C9 | C10 | H12 | 108.9° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| O4 | C12 | O3 | 127.4° | 120.0° |
| O4 | C12 | C11 | 115.9° | 120.0° |
| N3 | C11 | C12 | 105.7° | 109.4° |
| N3 | C11 | C10 | 112.8° | 109.5° |
| C11 | N3 | H5 | 109.5° | 111.0° |
| C11 | N3 | H6 | 109.5° | 110.9° |
| N3 | C11 | H14 | 110.5° | 109.5° |
| O3 | C12 | C11 | 116.7° | 119.9° |
| C12 | O3 | H8 | 109.5° | 117.0° |
| C12 | C11 | C10 | 108.4° | 109.5° |
| C12 | C11 | H14 | 109.8° | 109.4° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 109.6° | 109.5° |
| H5 | N3 | H6 | 109.4° | 111.0° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | N1 | C8 | 179.9° | 179.3° |
| O1 | C7 | C8 | O2 | 0.1° | 0.0° |
| O1 | C7 | N1 | C6 | 180.0° | 180.0° |
| O1 | C7 | C8 | N2 | 180.0° | 180.0° |
| O1 | C7 | N1 | H2 | 0.0° | 0.1° |
| N1 | C7 | C8 | O2 | 180.0° | 179.3° |
| C7 | N1 | C6 | H2 | 180.0° | 179.9° |
| N1 | C7 | C8 | N2 | 0.1° | 0.7° |
| C7 | N1 | C6 | C3 | 180.0° | 179.9° |
| C7 | N1 | C6 | C5 | 0.0° | 0.3° |
| C7 | C8 | O2 | N2 | 179.9° | 180.0° |
| C8 | C7 | N1 | C6 | 0.1° | 0.7° |
| C7 | C8 | N2 | C5 | 0.1° | 0.4° |
| C8 | C7 | N1 | H2 | 180.0° | 179.4° |
| C7 | C8 | N2 | H3 | 179.9° | 179.6° |
| O2 | C8 | N2 | C5 | 180.0° | 179.7° |
| O2 | C8 | N2 | H3 | 0.0° | 0.4° |
| N1 | C6 | C3 | C5 | 179.9° | 179.8° |
| N1 | C6 | C5 | N2 | 0.0° | 0.0° |
| N1 | C6 | C3 | C2 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 179.9° | 180.0° |
| N1 | C6 | C3 | H4 | 0.3° | 0.0° |
| C8 | N2 | C5 | C6 | 0.0° | 0.0° |
| C8 | N2 | C5 | H3 | 180.0° | 180.0° |
| C8 | N2 | C5 | C4 | 180.0° | 180.0° |
| C3 | C6 | C5 | N2 | 180.0° | 179.7° |
| C6 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C3 | C2 | C9 | 179.6° | 179.9° |
| C6 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C6 | N1 | H2 | 0.1° | 0.0° |
| C6 | C5 | N2 | C4 | 179.9° | 180.0° |
| C5 | C6 | C3 | C2 | 0.3° | 0.2° |
| C6 | C5 | C4 | C1 | 0.1° | 0.0° |
| C5 | C6 | N1 | H2 | 180.0° | 179.8° |
| C6 | C5 | N2 | H3 | 179.9° | 180.0° |
| C5 | C6 | C3 | H4 | 179.6° | 179.7° |
| C6 | C5 | C4 | H9 | 179.9° | 180.0° |
| N2 | C5 | C4 | C1 | 180.0° | 180.0° |
| N2 | C5 | C4 | H9 | 0.0° | 0.0° |
| C3 | C2 | C9 | C1 | 179.1° | 179.9° |
| C3 | C2 | C1 | C4 | 0.5° | 0.3° |
| C3 | C2 | C9 | C10 | 88.9° | 90.0° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C3 | C2 | C9 | H10 | 31.1° | 29.9° |
| C3 | C2 | C9 | H11 | 151.2° | 149.9° |
| C5 | C4 | C1 | C2 | 0.3° | 0.2° |
| C5 | C4 | C1 | H9 | 180.0° | 180.0° |
| C5 | C4 | C1 | H1 | 179.7° | 180.0° |
| C4 | C5 | N2 | H3 | 0.0° | 0.0° |
| C9 | C2 | C1 | C4 | 179.6° | 179.8° |
| C2 | C9 | C10 | H10 | 120.0° | 119.9° |
| C2 | C9 | C10 | H11 | 119.9° | 120.1° |
| C2 | C9 | C10 | C11 | 166.6° | 180.0° |
| C9 | C2 | C1 | H1 | 0.4° | 0.1° |
| C9 | C2 | C3 | H4 | 0.4° | 0.1° |
| C2 | C9 | H10 | H11 | 120.1° | 120.1° |
| C2 | C9 | C10 | H12 | 46.3° | 60.0° |
| C2 | C9 | C10 | H13 | 73.0° | 60.0° |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C9 | C10 | 90.2° | 90.0° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C1 | C4 | H9 | 179.8° | 179.7° |
| C1 | C2 | C9 | H10 | 149.8° | 150.0° |
| C1 | C2 | C9 | H11 | 29.7° | 30.0° |
| C9 | C10 | C11 | N3 | 29.0° | 65.1° |
| C9 | C10 | C11 | C12 | 87.6° | 175.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C10 | C9 | H10 | H11 | 120.2° | 120.0° |
| C9 | C10 | H12 | H13 | 119.0° | 120.0° |
| C9 | C10 | C11 | H14 | 152.6° | 55.0° |
| O4 | C12 | C11 | N3 | 19.4° | 20.0° |
| O4 | C12 | O3 | C11 | 179.6° | 180.0° |
| O4 | C12 | C11 | C10 | 140.5° | 99.9° |
| O4 | C12 | O3 | H8 | 0.0° | 0.0° |
| O4 | C12 | C11 | H14 | 99.8° | 140.0° |
| N3 | C11 | C12 | O3 | 160.9° | 160.0° |
| N3 | C11 | C12 | C10 | 121.2° | 120.0° |
| N3 | C11 | C12 | H14 | 119.2° | 120.0° |
| N3 | C11 | C10 | H14 | 123.5° | 120.1° |
| C11 | N3 | H5 | H6 | 120.0° | 123.9° |
| N3 | C11 | C10 | H12 | 91.3° | 175.0° |
| N3 | C11 | C10 | H13 | 149.4° | 54.9° |
| O3 | C12 | C11 | C10 | 39.8° | 80.0° |
| O3 | C12 | C11 | H14 | 79.9° | 40.1° |
| C12 | C11 | C10 | H14 | 119.8° | 120.0° |
| C12 | C11 | N3 | H5 | 180.0° | 60.0° |
| C12 | C11 | N3 | H6 | 60.0° | 176.0° |
| C11 | C12 | O3 | H8 | 179.6° | 180.0° |
| C12 | C11 | C10 | H12 | 152.0° | 55.0° |
| C12 | C11 | C10 | H13 | 32.7° | 65.0° |
| C10 | C11 | N3 | H5 | 61.8° | 60.0° |
| C10 | C11 | N3 | H6 | 178.3° | 64.0° |
| C11 | C10 | C9 | H10 | 73.4° | 60.0° |
| C11 | C10 | C9 | H11 | 46.7° | 60.0° |
| C11 | C10 | H12 | H13 | 119.0° | 120.0° |
| H1 | C1 | C4 | H9 | 0.2° | 0.0° |
| H5 | N3 | C11 | H14 | 61.3° | 179.9° |
| H6 | N3 | C11 | H14 | 58.6° | 56.1° |
| H10 | C9 | C10 | H12 | 166.2° | 180.0° |
| H10 | C9 | C10 | H13 | 46.9° | 60.0° |
| H11 | C9 | C10 | H12 | 73.7° | 60.0° |
| H11 | C9 | C10 | H13 | 167.0° | 180.0° |
| H12 | C10 | C11 | H14 | 32.2° | 65.0° |
| H13 | C10 | C11 | H14 | 87.1° | 175.0° |
