581
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C3 | sing | 1.40Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | N2 | sing | 1.36Å | 1.34Å | |
| C7 | N1 | doub | 1.31Å | 1.36Å | |
| N2 | C10 | sing | 1.35Å | 1.33Å | |
| N1 | C8 | sing | 1.34Å | 1.36Å | |
| C10 | O1 | doub | 1.22Å | 1.24Å | |
| C10 | C9 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | doub | 1.39Å | 1.48Å | |
| C8 | C11 | sing | 1.48Å | 1.50Å | |
| C9 | O2 | sing | 1.36Å | 1.34Å | |
| O4 | C11 | doub | 1.21Å | 1.25Å | |
| C11 | O3 | sing | 1.35Å | 1.26Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C12 | C13 | 120.5° | 120.0° |
| O5 | C12 | N3 | 120.3° | 120.0° |
| C13 | C12 | N3 | 119.2° | 120.0° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | N3 | C3 | 124.6° | 120.0° |
| C12 | N3 | H4 | 117.7° | 120.0° |
| N3 | C3 | C2 | 120.6° | 120.0° |
| N3 | C3 | C4 | 119.6° | 120.0° |
| C3 | N3 | H4 | 117.7° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.2° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H5 | 119.6° | 119.9° |
| C2 | C1 | C6 | 119.0° | 120.3° |
| C1 | C2 | H5 | 119.6° | 119.9° |
| C2 | C1 | H6 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C3 | C4 | H7 | 119.9° | 120.1° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C6 | C1 | H6 | 120.5° | 119.8° |
| C1 | C6 | H8 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.4° | 119.8° |
| C4 | C5 | C7 | 120.8° | 120.1° |
| C5 | C4 | H7 | 119.9° | 120.1° |
| C6 | C5 | C7 | 119.5° | 120.1° |
| C5 | C6 | H8 | 119.6° | 120.0° |
| C5 | C7 | N2 | 118.4° | 118.9° |
| C5 | C7 | N1 | 120.0° | 118.8° |
| N2 | C7 | N1 | 121.5° | 122.3° |
| C7 | N2 | C10 | 122.6° | 120.0° |
| C7 | N2 | H12 | 118.7° | 120.0° |
| C7 | N1 | C8 | 122.6° | 122.1° |
| N2 | C10 | O1 | 120.8° | 121.0° |
| N2 | C10 | C9 | 119.0° | 118.1° |
| C10 | N2 | H12 | 118.7° | 120.0° |
| N1 | C8 | C9 | 117.4° | 119.6° |
| N1 | C8 | C11 | 117.9° | 120.2° |
| O1 | C10 | C9 | 120.2° | 121.0° |
| C10 | C9 | C8 | 116.8° | 117.9° |
| C10 | C9 | O2 | 119.1° | 121.0° |
| C9 | C8 | C11 | 124.7° | 120.2° |
| C8 | C9 | O2 | 124.1° | 121.1° |
| C8 | C11 | O4 | 114.7° | 120.0° |
| C8 | C11 | O3 | 123.0° | 120.0° |
| C9 | O2 | H9 | 109.5° | 114.0° |
| O4 | C11 | O3 | 122.3° | 120.0° |
| C11 | O3 | H11 | 109.5° | 117.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C12 | C13 | N3 | 180.0° | 179.8° |
| O5 | C12 | N3 | C3 | 179.0° | 4.6° |
| O5 | C12 | C13 | H1 | 0.0° | 0.1° |
| O5 | C12 | C13 | H2 | 120.0° | 120.0° |
| O5 | C12 | C13 | H3 | 120.0° | 120.0° |
| O5 | C12 | N3 | H4 | 1.0° | 175.4° |
| C13 | C12 | N3 | C3 | 1.1° | 175.1° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | N3 | H4 | 178.9° | 4.9° |
| C12 | N3 | C3 | H4 | 180.0° | 180.0° |
| C12 | N3 | C3 | C2 | 81.4° | 35.3° |
| C12 | N3 | C3 | C4 | 98.9° | 144.9° |
| N3 | C12 | C13 | H1 | 180.0° | 179.7° |
| N3 | C12 | C13 | H2 | 60.0° | 59.7° |
| N3 | C12 | C13 | H3 | 60.0° | 60.3° |
| N3 | C3 | C2 | C4 | 179.8° | 179.8° |
| N3 | C3 | C2 | C1 | 179.8° | 179.9° |
| N3 | C3 | C4 | C5 | 178.2° | 180.0° |
| N3 | C3 | C2 | H5 | 0.2° | 0.0° |
| N3 | C3 | C4 | H7 | 1.8° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 1.6° | 0.3° |
| C2 | C3 | N3 | H4 | 98.7° | 144.7° |
| C3 | C2 | C1 | H6 | 179.8° | 179.9° |
| C2 | C3 | C4 | H7 | 178.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.2° |
| C2 | C1 | C6 | H8 | 178.8° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.0° | 0.0° |
| C3 | C4 | C5 | C7 | 177.4° | 179.9° |
| C4 | C3 | N3 | H4 | 81.1° | 35.1° |
| C4 | C3 | C2 | H5 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 2.8° | 0.2° |
| C1 | C6 | C5 | H8 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 177.3° | 179.7° |
| C6 | C1 | C2 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 174.5° | 179.9° |
| C4 | C5 | C7 | N2 | 11.5° | 180.0° |
| C4 | C5 | C7 | N1 | 172.8° | 0.2° |
| C4 | C5 | C6 | H8 | 177.2° | 180.0° |
| C6 | C5 | C7 | N2 | 162.9° | 0.1° |
| C6 | C5 | C7 | N1 | 12.8° | 179.8° |
| C5 | C6 | C1 | H6 | 178.8° | 179.8° |
| C6 | C5 | C4 | H7 | 177.0° | 180.0° |
| C5 | C7 | N2 | N1 | 175.6° | 179.8° |
| C5 | C7 | N2 | C10 | 176.8° | 180.0° |
| C5 | C7 | N1 | C8 | 176.4° | 179.7° |
| C7 | C5 | C4 | H7 | 2.6° | 0.0° |
| C7 | C5 | C6 | H8 | 2.7° | 0.1° |
| C5 | C7 | N2 | H12 | 3.2° | 0.0° |
| C7 | N2 | C10 | H12 | 180.0° | 179.9° |
| N2 | C7 | N1 | C8 | 0.9° | 0.5° |
| C7 | N2 | C10 | O1 | 178.8° | 180.0° |
| C7 | N2 | C10 | C9 | 0.4° | 0.0° |
| N1 | C7 | N2 | C10 | 1.2° | 0.2° |
| C7 | N1 | C8 | C9 | 0.2° | 0.5° |
| C7 | N1 | C8 | C11 | 178.5° | 179.7° |
| N1 | C7 | N2 | H12 | 178.8° | 179.8° |
| N2 | C10 | O1 | C9 | 179.2° | 180.0° |
| N2 | C10 | C9 | C8 | 0.6° | 0.0° |
| N2 | C10 | C9 | O2 | 179.9° | 179.9° |
| N1 | C8 | C9 | C10 | 0.9° | 0.2° |
| N1 | C8 | C9 | C11 | 178.2° | 179.8° |
| N1 | C8 | C9 | O2 | 179.7° | 179.7° |
| N1 | C8 | C11 | O4 | 7.5° | 179.7° |
| N1 | C8 | C11 | O3 | 174.2° | 0.2° |
| O1 | C10 | C9 | C8 | 179.8° | 180.0° |
| O1 | C10 | C9 | O2 | 0.7° | 0.0° |
| O1 | C10 | N2 | H12 | 1.2° | 0.1° |
| C10 | C9 | C8 | O2 | 179.4° | 179.9° |
| C10 | C9 | C8 | C11 | 179.0° | 180.0° |
| C10 | C9 | O2 | H9 | 0.3° | 0.1° |
| C9 | C10 | N2 | H12 | 179.6° | 179.9° |
| C9 | C8 | C11 | O4 | 170.7° | 0.1° |
| C9 | C8 | C11 | O3 | 7.6° | 180.0° |
| C8 | C9 | O2 | H9 | 179.8° | 180.0° |
| C11 | C8 | C9 | O2 | 1.5° | 0.1° |
| C8 | C11 | O4 | O3 | 178.3° | 179.9° |
| C8 | C11 | O3 | H11 | 178.2° | 180.0° |
| O4 | C11 | O3 | H11 | 0.0° | 0.1° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C1 | H6 | 0.2° | 0.0° |
| H6 | C1 | C6 | H8 | 1.2° | 0.0° |
