3E2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | N13 | sing | 1.29Å | 1.44Å | |
| N12 | C10 | sing | 1.34Å | 1.35Å | |
| N13 | C14 | doub | 1.31Å | 1.27Å | |
| S11 | C10 | doub | 1.71Å | 1.69Å | |
| C10 | N9 | sing | 1.34Å | 1.43Å | |
| C14 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C8 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.28Å | |
| C8 | N1 | sing | 1.36Å | 1.31Å | |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| O5 | C3 | doub | 1.21Å | 1.26Å | |
| C21 | N1 | sing | 1.39Å | 1.37Å | |
| C21 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | O4 | sing | 1.34Å | 1.25Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N12 | C10 | 120.7° | 122.2° |
| N12 | N13 | C14 | 115.1° | 120.2° |
| N13 | N12 | H4 | 119.7° | 118.9° |
| N12 | C10 | S11 | 118.3° | 119.1° |
| N12 | C10 | N9 | 121.7° | 121.7° |
| C10 | N12 | H4 | 119.7° | 118.9° |
| N13 | C14 | C15 | 129.7° | 135.3° |
| N13 | C14 | C8 | 125.1° | 119.2° |
| S11 | C10 | N9 | 120.0° | 119.2° |
| C10 | N9 | C8 | 116.4° | 118.8° |
| C15 | C14 | C8 | 105.2° | 105.5° |
| C14 | C15 | C16 | 132.5° | 133.3° |
| C14 | C15 | C21 | 103.4° | 106.6° |
| C14 | C8 | N9 | 121.0° | 118.0° |
| C14 | C8 | N1 | 109.6° | 107.6° |
| C15 | C16 | C17 | 116.4° | 119.9° |
| C16 | C15 | C21 | 124.1° | 120.1° |
| C15 | C16 | H5 | 121.8° | 120.1° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C17 | C16 | H5 | 121.8° | 120.1° |
| C16 | C17 | H6 | 119.6° | 120.0° |
| C15 | C21 | N1 | 112.0° | 109.5° |
| C15 | C21 | C19 | 119.0° | 119.1° |
| N9 | C8 | N1 | 129.5° | 134.4° |
| C8 | N1 | C21 | 109.9° | 110.9° |
| C8 | N1 | C2 | 124.8° | 124.6° |
| C17 | C18 | C19 | 121.7° | 120.6° |
| C18 | C17 | H6 | 119.7° | 119.9° |
| C17 | C18 | H7 | 119.1° | 119.7° |
| O5 | C3 | C2 | 121.0° | 120.1° |
| O5 | C3 | O4 | 121.2° | 120.0° |
| N1 | C21 | C19 | 129.0° | 131.4° |
| C21 | N1 | C2 | 125.2° | 124.5° |
| C21 | C19 | C18 | 118.0° | 120.2° |
| C21 | C19 | H8 | 121.0° | 119.9° |
| N1 | C2 | C3 | 106.5° | 109.4° |
| N1 | C2 | H1 | 110.2° | 109.5° |
| N1 | C2 | H2 | 110.2° | 109.4° |
| C19 | C18 | H7 | 119.1° | 119.8° |
| C18 | C19 | H8 | 121.0° | 119.9° |
| C2 | C3 | O4 | 117.7° | 120.0° |
| C3 | C2 | H1 | 110.2° | 109.5° |
| C3 | C2 | H2 | 110.2° | 109.5° |
| C3 | O4 | H3 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N12 | C10 | H4 | 180.0° | 180.0° |
| N13 | N12 | C10 | S11 | 179.7° | 180.0° |
| N13 | N12 | C10 | N9 | 0.6° | 0.1° |
| N12 | N13 | C14 | C15 | 179.9° | 180.0° |
| N12 | N13 | C14 | C8 | 0.1° | 0.1° |
| C10 | N12 | N13 | C14 | 0.2° | 0.0° |
| N12 | C10 | S11 | N9 | 179.7° | 179.9° |
| N12 | C10 | N9 | C8 | 0.8° | 0.1° |
| N13 | C14 | C15 | C8 | 179.9° | 179.9° |
| N13 | C14 | C15 | C16 | 0.2° | 0.1° |
| N13 | C14 | C15 | C21 | 179.9° | 179.8° |
| N13 | C14 | C8 | N9 | 0.4° | 0.0° |
| N13 | C14 | C8 | N1 | 179.5° | 179.9° |
| C14 | N13 | N12 | H4 | 179.8° | 180.0° |
| S11 | C10 | N9 | C8 | 179.5° | 180.0° |
| S11 | C10 | N12 | H4 | 0.3° | 0.0° |
| C10 | N9 | C8 | C14 | 0.6° | 0.0° |
| C10 | N9 | C8 | N1 | 179.2° | 180.0° |
| N9 | C10 | N12 | H4 | 179.4° | 180.0° |
| C14 | C15 | C16 | C21 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C8 | N9 | 179.8° | 180.0° |
| C15 | C14 | C8 | N1 | 0.4° | 0.0° |
| C14 | C15 | C21 | N1 | 0.4° | 0.4° |
| C14 | C15 | C21 | C19 | 179.4° | 179.8° |
| C14 | C15 | C16 | H5 | 0.1° | 0.1° |
| C8 | C14 | C15 | C16 | 180.0° | 180.0° |
| C8 | C14 | C15 | C21 | 0.0° | 0.2° |
| C14 | C8 | N9 | N1 | 179.8° | 180.0° |
| C14 | C8 | N1 | C21 | 0.7° | 0.2° |
| C14 | C8 | N1 | C2 | 177.0° | 179.9° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | C21 | N1 | 179.7° | 179.8° |
| C16 | C15 | C21 | C19 | 0.5° | 0.5° |
| C15 | C16 | C17 | H6 | 179.6° | 180.0° |
| C17 | C16 | C15 | C21 | 0.0° | 0.2° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H7 | 179.6° | 179.9° |
| C15 | C21 | N1 | C8 | 0.7° | 0.4° |
| C15 | C21 | N1 | C19 | 179.8° | 179.3° |
| C15 | C21 | N1 | C2 | 177.1° | 179.9° |
| C15 | C21 | C19 | C18 | 0.5° | 0.5° |
| C21 | C15 | C16 | H5 | 180.0° | 179.8° |
| C15 | C21 | C19 | H8 | 179.5° | 179.8° |
| N9 | C8 | N1 | C21 | 179.5° | 179.8° |
| N9 | C8 | N1 | C2 | 3.2° | 0.1° |
| C8 | N1 | C21 | C2 | 176.4° | 179.7° |
| C8 | N1 | C21 | C19 | 179.1° | 179.7° |
| C8 | N1 | C2 | C3 | 95.0° | 90.0° |
| C8 | N1 | C2 | H1 | 145.5° | 150.0° |
| C8 | N1 | C2 | H2 | 24.6° | 29.9° |
| C17 | C18 | C19 | C21 | 0.1° | 0.2° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 179.6° | 180.0° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| O5 | C3 | C2 | N1 | 20.7° | 0.0° |
| O5 | C3 | C2 | O4 | 178.9° | 180.0° |
| O5 | C3 | C2 | H1 | 140.2° | 120.0° |
| O5 | C3 | C2 | H2 | 98.9° | 119.9° |
| O5 | C3 | O4 | H3 | 0.0° | 0.0° |
| N1 | C21 | C19 | C18 | 179.7° | 179.7° |
| C21 | N1 | C2 | C3 | 80.9° | 90.3° |
| C21 | N1 | C2 | H1 | 38.7° | 29.7° |
| C21 | N1 | C2 | H2 | 159.6° | 149.7° |
| N1 | C21 | C19 | H8 | 0.3° | 0.5° |
| C19 | C21 | N1 | C2 | 2.8° | 0.6° |
| C21 | C19 | C18 | H8 | 180.0° | 179.8° |
| C21 | C19 | C18 | H7 | 179.9° | 179.7° |
| N1 | C2 | C3 | H1 | 119.5° | 120.0° |
| N1 | C2 | C3 | H2 | 119.5° | 119.9° |
| N1 | C2 | C3 | O4 | 160.4° | 179.9° |
| N1 | C2 | H1 | H2 | 121.4° | 120.0° |
| C19 | C18 | C17 | H6 | 179.6° | 180.0° |
| C3 | C2 | H1 | H2 | 121.4° | 120.0° |
| C2 | C3 | O4 | H3 | 178.9° | 180.0° |
| O4 | C3 | C2 | H1 | 40.9° | 60.1° |
| O4 | C3 | C2 | H2 | 80.1° | 60.0° |
| H5 | C16 | C17 | H6 | 0.4° | 0.0° |
| H6 | C17 | C18 | H7 | 0.4° | 0.1° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
