49B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| O | C5 | sing | 1.35Å | 1.37Å | |
| O | C6 | sing | 1.34Å | 1.38Å | |
| C | N | sing | 1.39Å | 1.34Å | |
| C5 | N2 | doub | 1.30Å | 1.29Å | |
| S | C6 | doub | 1.71Å | 1.66Å | |
| C6 | N3 | sing | 1.35Å | 1.33Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.8° | 121.0° |
| C11 | C12 | C13 | 120.7° | 120.8° |
| C12 | C11 | H3 | 119.6° | 119.5° |
| C11 | C12 | H4 | 119.7° | 119.5° |
| C11 | C10 | C9 | 120.2° | 119.8° |
| C10 | C11 | H3 | 119.6° | 119.4° |
| C11 | C10 | H11 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.3° | 119.6° |
| C13 | C12 | H4 | 119.6° | 119.6° |
| C12 | C13 | H5 | 119.8° | 120.2° |
| C10 | C9 | C14 | 119.0° | 119.0° |
| C10 | C9 | N4 | 119.1° | 120.9° |
| C9 | C10 | H11 | 119.9° | 120.0° |
| C13 | C14 | C9 | 119.0° | 119.6° |
| C13 | C14 | C15 | 123.6° | 121.2° |
| C14 | C13 | H5 | 119.8° | 120.2° |
| C14 | C9 | N4 | 122.0° | 120.1° |
| C9 | C14 | C15 | 117.5° | 119.2° |
| C9 | N4 | C8 | 117.7° | 121.7° |
| C14 | C15 | C7 | 120.7° | 117.9° |
| C14 | C15 | H6 | 119.7° | 121.1° |
| N4 | C8 | C7 | 124.9° | 121.6° |
| N4 | C8 | H10 | 117.5° | 119.2° |
| C8 | C7 | C15 | 117.2° | 119.5° |
| C8 | C7 | C2 | 122.3° | 120.3° |
| C7 | C8 | H10 | 117.5° | 119.2° |
| C15 | C7 | C2 | 120.3° | 120.2° |
| C7 | C15 | H6 | 119.7° | 121.0° |
| C7 | C2 | C1 | 121.7° | 120.4° |
| C7 | C2 | C3 | 121.2° | 120.3° |
| C1 | C2 | C3 | 117.0° | 119.2° |
| C2 | C1 | N1 | 124.3° | 121.1° |
| C2 | C1 | H1 | 117.9° | 119.5° |
| C2 | C3 | C4 | 121.0° | 118.2° |
| C2 | C3 | H2 | 119.5° | 120.9° |
| C1 | N1 | C | 119.4° | 121.8° |
| N1 | C1 | H1 | 117.9° | 119.4° |
| C3 | C4 | C | 117.3° | 119.0° |
| C3 | C4 | C5 | 118.6° | 120.5° |
| C4 | C3 | H2 | 119.5° | 120.8° |
| N1 | C | C4 | 120.9° | 120.7° |
| N1 | C | N | 117.2° | 119.6° |
| C | C4 | C5 | 123.8° | 120.5° |
| C4 | C | N | 121.8° | 119.7° |
| C4 | C5 | O | 118.7° | 125.5° |
| C4 | C5 | N2 | 127.3° | 125.5° |
| C5 | O | C6 | 105.6° | 108.9° |
| O | C5 | N2 | 113.3° | 109.1° |
| O | C6 | S | 124.0° | 126.3° |
| O | C6 | N3 | 104.8° | 107.5° |
| C | N | H8 | 109.5° | 120.0° |
| C | N | H9 | 109.5° | 120.0° |
| C5 | N2 | N3 | 103.3° | 107.8° |
| S | C6 | N3 | 131.1° | 126.2° |
| C6 | N3 | N2 | 113.0° | 106.8° |
| C6 | N3 | H7 | 123.5° | 126.6° |
| N2 | N3 | H7 | 123.5° | 126.6° |
| H8 | N | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H3 | 180.0° | 179.7° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | H5 | 179.7° | 179.9° |
| C12 | C11 | C10 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.3° | 0.0° |
| C11 | C10 | C9 | N4 | 179.2° | 179.9° |
| C10 | C11 | C12 | H4 | 179.5° | 179.9° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.2° | 0.0° |
| C12 | C13 | C14 | C15 | 177.1° | 179.9° |
| C13 | C12 | C11 | H3 | 179.5° | 179.8° |
| C10 | C9 | C14 | C13 | 1.2° | 0.0° |
| C10 | C9 | C14 | N4 | 178.9° | 179.9° |
| C10 | C9 | C14 | C15 | 177.2° | 180.0° |
| C10 | C9 | N4 | C8 | 177.2° | 180.0° |
| C9 | C10 | C11 | H3 | 179.4° | 179.7° |
| C13 | C14 | C9 | C15 | 178.4° | 180.0° |
| C13 | C14 | C9 | N4 | 179.9° | 179.9° |
| C13 | C14 | C15 | C7 | 178.3° | 180.0° |
| C14 | C13 | C12 | H4 | 179.6° | 179.9° |
| C13 | C14 | C15 | H6 | 1.7° | 0.1° |
| C14 | C9 | N4 | C8 | 1.7° | 0.1° |
| C9 | C14 | C15 | C7 | 0.0° | 0.0° |
| C9 | C14 | C13 | H5 | 178.8° | 180.0° |
| C9 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C9 | C10 | H11 | 179.7° | 180.0° |
| N4 | C9 | C14 | C15 | 1.7° | 0.0° |
| C9 | N4 | C8 | C7 | 0.0° | 0.1° |
| C9 | N4 | C8 | H10 | 180.0° | 180.0° |
| N4 | C9 | C10 | H11 | 0.8° | 0.1° |
| C14 | C15 | C7 | C8 | 1.6° | 0.0° |
| C14 | C15 | C7 | H6 | 180.0° | 180.0° |
| C14 | C15 | C7 | C2 | 174.3° | 179.9° |
| C15 | C14 | C13 | H5 | 2.9° | 0.1° |
| N4 | C8 | C7 | H10 | 180.0° | 179.9° |
| N4 | C8 | C7 | C15 | 1.6° | 0.1° |
| N4 | C8 | C7 | C2 | 174.1° | 180.0° |
| C8 | C7 | C15 | C2 | 175.9° | 179.9° |
| C8 | C7 | C2 | C1 | 142.1° | 180.0° |
| C8 | C7 | C2 | C3 | 38.4° | 0.1° |
| C8 | C7 | C15 | H6 | 178.4° | 179.9° |
| C15 | C7 | C2 | C1 | 33.6° | 0.1° |
| C15 | C7 | C2 | C3 | 146.0° | 180.0° |
| C15 | C7 | C8 | H10 | 178.3° | 180.0° |
| C7 | C2 | C1 | C3 | 179.6° | 179.9° |
| C7 | C2 | C1 | N1 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 179.9° | 179.9° |
| C7 | C2 | C1 | H1 | 0.6° | 0.4° |
| C7 | C2 | C3 | H2 | 0.1° | 0.0° |
| C2 | C7 | C15 | H6 | 5.7° | 0.0° |
| C2 | C7 | C8 | H10 | 5.9° | 0.1° |
| C2 | C1 | N1 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | N1 | C | 0.9° | 0.1° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C3 | C2 | C1 | N1 | 0.2° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C | 0.5° | 0.0° |
| C2 | C3 | C4 | C5 | 174.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C1 | N1 | C | C4 | 0.8° | 0.0° |
| C1 | N1 | C | N | 175.9° | 180.0° |
| C3 | C4 | C | N1 | 0.1° | 0.0° |
| C3 | C4 | C | C5 | 174.7° | 179.9° |
| C3 | C4 | C5 | O | 7.1° | 5.0° |
| C3 | C4 | C | N | 176.5° | 180.0° |
| C3 | C4 | C5 | N2 | 177.3° | 174.5° |
| N1 | C | C4 | N | 176.6° | 180.0° |
| N1 | C | C4 | C5 | 174.8° | 179.9° |
| C | N1 | C1 | H1 | 179.1° | 179.7° |
| N1 | C | N | H8 | 0.0° | 174.6° |
| N1 | C | N | H9 | 120.0° | 5.3° |
| C | C4 | C5 | O | 167.5° | 175.1° |
| C | C4 | C5 | N2 | 2.7° | 5.4° |
| C | C4 | C3 | H2 | 179.5° | 179.9° |
| C4 | C | N | H8 | 176.7° | 5.4° |
| C4 | C | N | H9 | 63.2° | 174.7° |
| C4 | C5 | O | N2 | 171.5° | 179.6° |
| C4 | C5 | O | C6 | 169.1° | 180.0° |
| C5 | C4 | C | N | 1.8° | 0.1° |
| C4 | C5 | N2 | N3 | 168.8° | 179.8° |
| C5 | C4 | C3 | H2 | 5.6° | 0.1° |
| C5 | O | C6 | S | 175.8° | 179.8° |
| C5 | O | C6 | N3 | 1.8° | 0.4° |
| O | C5 | N2 | N3 | 1.8° | 0.2° |
| C6 | O | C5 | N2 | 2.4° | 0.4° |
| O | C6 | S | N3 | 176.9° | 179.7° |
| O | C6 | N3 | N2 | 0.8° | 0.3° |
| O | C6 | N3 | H7 | 179.2° | 179.8° |
| C | N | H8 | H9 | 120.0° | 180.0° |
| C5 | N2 | N3 | C6 | 0.6° | 0.0° |
| C5 | N2 | N3 | H7 | 179.4° | 180.0° |
| S | C6 | N3 | N2 | 176.5° | 180.0° |
| S | C6 | N3 | H7 | 3.5° | 0.1° |
| C6 | N3 | N2 | H7 | 180.0° | 179.9° |
| H3 | C11 | C12 | H4 | 0.5° | 0.3° |
| H3 | C11 | C10 | H11 | 0.6° | 0.3° |
| H4 | C12 | C13 | H5 | 0.4° | 0.0° |
