EBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.47Å | 1.47Å | |
| C8 | N | sing | 1.35Å | 1.38Å | |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C9 | sing | 1.36Å | 1.41Å | |
| C4 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | doub | 1.30Å | 1.32Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| S | C10 | sing | 1.81Å | 1.80Å | |
| S | C11 | sing | 1.76Å | 1.75Å | |
| C11 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C8 | C5 | 123.8° | 121.3° |
| O | C8 | N | 121.0° | 121.3° |
| C7 | C6 | C5 | 119.6° | 119.5° |
| C6 | C7 | C1 | 121.8° | 120.6° |
| C7 | C6 | H7 | 120.2° | 120.3° |
| C6 | C7 | H8 | 119.1° | 119.7° |
| C6 | C5 | C8 | 121.0° | 121.9° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C5 | C6 | H7 | 120.2° | 120.2° |
| C7 | C1 | C | 119.7° | 119.6° |
| C7 | C1 | C2 | 119.3° | 120.8° |
| C1 | C7 | H8 | 119.1° | 119.7° |
| C5 | C8 | N | 115.2° | 117.4° |
| C8 | C5 | C4 | 119.5° | 118.0° |
| C8 | N | C9 | 121.0° | 120.6° |
| C8 | N | H14 | 119.5° | 119.7° |
| C5 | C4 | C2 | 120.6° | 119.3° |
| C5 | C4 | N1 | 122.9° | 119.0° |
| C | C1 | C2 | 121.0° | 119.6° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | C4 | 119.2° | 119.7° |
| C1 | C2 | C3 | 120.5° | 120.2° |
| N | C9 | N1 | 124.8° | 123.4° |
| N | C9 | C10 | 116.6° | 118.3° |
| C9 | N | H14 | 119.5° | 119.8° |
| C2 | C4 | N1 | 116.5° | 121.6° |
| C4 | C2 | C3 | 120.3° | 120.2° |
| C4 | N1 | C9 | 116.6° | 121.6° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| N1 | C9 | C10 | 118.6° | 118.3° |
| C9 | C10 | S | 108.3° | 109.5° |
| C9 | C10 | H9 | 109.8° | 109.5° |
| C9 | C10 | H10 | 109.7° | 109.4° |
| C10 | S | C11 | 100.9° | 100.0° |
| S | C10 | H9 | 109.7° | 109.5° |
| S | C10 | H10 | 109.8° | 109.5° |
| S | C11 | N2 | 116.1° | 119.2° |
| S | C11 | N3 | 116.1° | 119.2° |
| N2 | C11 | N3 | 127.8° | 121.6° |
| C11 | N2 | C12 | 114.8° | 120.8° |
| C11 | N3 | C14 | 114.7° | 120.7° |
| N2 | C12 | C13 | 123.4° | 119.2° |
| N2 | C12 | H11 | 118.3° | 120.4° |
| N3 | C14 | C13 | 123.5° | 119.2° |
| N3 | C14 | H13 | 118.3° | 120.4° |
| C12 | C13 | C14 | 115.8° | 118.6° |
| C13 | C12 | H11 | 118.3° | 120.4° |
| C12 | C13 | H12 | 122.1° | 120.7° |
| C14 | C13 | H12 | 122.1° | 120.7° |
| C13 | C14 | H13 | 118.2° | 120.4° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C8 | C5 | C6 | 0.0° | 0.1° |
| O | C8 | C5 | N | 180.0° | 180.0° |
| O | C8 | C5 | C4 | 180.0° | 180.0° |
| O | C8 | N | C9 | 180.0° | 180.0° |
| O | C8 | N | H14 | 0.0° | 0.0° |
| C7 | C6 | C5 | H7 | 180.0° | 179.4° |
| C6 | C7 | C1 | H8 | 180.0° | 179.5° |
| C7 | C6 | C5 | C8 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.0° | 0.3° |
| C6 | C7 | C1 | C | 180.0° | 179.7° |
| C6 | C7 | C1 | C2 | 0.0° | 0.5° |
| C5 | C6 | C7 | C1 | 0.0° | 0.6° |
| C6 | C5 | C8 | C4 | 180.0° | 179.9° |
| C6 | C5 | C8 | N | 180.0° | 180.0° |
| C6 | C5 | C4 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | N1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C7 | C1 | C | C2 | 180.0° | 179.8° |
| C7 | C1 | C2 | C4 | 0.0° | 0.2° |
| C7 | C1 | C2 | C3 | 180.0° | 179.8° |
| C7 | C1 | C | H1 | 90.0° | 90.2° |
| C7 | C1 | C | H2 | 150.0° | 29.7° |
| C7 | C1 | C | H3 | 30.0° | 149.8° |
| C1 | C7 | C6 | H7 | 180.0° | 180.0° |
| C5 | C8 | N | C9 | 0.0° | 0.0° |
| C8 | C5 | C4 | C2 | 180.0° | 180.0° |
| C8 | C5 | C4 | N1 | 0.0° | 0.0° |
| C8 | C5 | C6 | H7 | 0.0° | 0.3° |
| C5 | C8 | N | H14 | 180.0° | 180.0° |
| N | C8 | C5 | C4 | 0.0° | 0.0° |
| C8 | N | C9 | H14 | 180.0° | 180.0° |
| C8 | N | C9 | N1 | 0.1° | 0.0° |
| C8 | N | C9 | C10 | 180.0° | 180.0° |
| C5 | C4 | C2 | C1 | 0.0° | 0.0° |
| C5 | C4 | C2 | N1 | 180.0° | 180.0° |
| C5 | C4 | C2 | C3 | 180.0° | 180.0° |
| C5 | C4 | N1 | C9 | 0.1° | 0.1° |
| C4 | C5 | C6 | H7 | 180.0° | 179.8° |
| C | C1 | C2 | C4 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C7 | H8 | 0.0° | 0.3° |
| C1 | C2 | C4 | C3 | 180.0° | 180.0° |
| C1 | C2 | C4 | N1 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 90.0° | 90.0° |
| C2 | C1 | C | H2 | 30.0° | 150.0° |
| C2 | C1 | C | H3 | 150.0° | 30.0° |
| C1 | C2 | C3 | H4 | 90.0° | 90.0° |
| C1 | C2 | C3 | H5 | 150.0° | 150.0° |
| C1 | C2 | C3 | H6 | 30.0° | 30.0° |
| C2 | C1 | C7 | H8 | 180.0° | 180.0° |
| N | C9 | N1 | C4 | 0.1° | 0.1° |
| N | C9 | N1 | C10 | 179.9° | 180.0° |
| N | C9 | C10 | S | 4.9° | 180.0° |
| N | C9 | C10 | H9 | 124.8° | 60.0° |
| N | C9 | C10 | H10 | 114.9° | 60.0° |
| C2 | C4 | N1 | C9 | 180.0° | 180.0° |
| C4 | C2 | C3 | H4 | 90.0° | 90.0° |
| C4 | C2 | C3 | H5 | 30.0° | 30.0° |
| C4 | C2 | C3 | H6 | 150.0° | 150.0° |
| N1 | C4 | C2 | C3 | 0.0° | 0.0° |
| C4 | N1 | C9 | C10 | 180.0° | 179.9° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 119.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| N1 | C9 | C10 | S | 175.2° | 0.1° |
| N1 | C9 | C10 | H9 | 55.4° | 120.0° |
| N1 | C9 | C10 | H10 | 65.0° | 120.0° |
| N1 | C9 | N | H14 | 179.9° | 179.9° |
| C9 | C10 | S | H9 | 119.8° | 120.0° |
| C9 | C10 | S | H10 | 119.8° | 120.0° |
| C9 | C10 | S | C11 | 163.9° | 180.0° |
| C9 | C10 | H9 | H10 | 120.5° | 120.0° |
| C10 | C9 | N | H14 | 0.0° | 0.1° |
| C10 | S | C11 | N2 | 180.0° | 180.0° |
| C10 | S | C11 | N3 | 0.0° | 0.3° |
| S | C10 | H9 | H10 | 120.5° | 120.0° |
| S | C11 | N2 | N3 | 180.0° | 179.7° |
| S | C11 | N2 | C12 | 180.0° | 179.7° |
| S | C11 | N3 | C14 | 180.0° | 179.7° |
| C11 | S | C10 | H9 | 44.0° | 60.0° |
| C11 | S | C10 | H10 | 76.3° | 60.0° |
| N2 | C11 | N3 | C14 | 0.0° | 0.1° |
| C11 | N2 | C12 | C13 | 0.0° | 0.0° |
| C11 | N2 | C12 | H11 | 180.0° | 180.0° |
| N3 | C11 | N2 | C12 | 0.0° | 0.1° |
| C11 | N3 | C14 | C13 | 0.0° | 0.1° |
| C11 | N3 | C14 | H13 | 180.0° | 180.0° |
| N2 | C12 | C13 | H11 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 0.0° | 0.0° |
| N2 | C12 | C13 | H12 | 180.0° | 180.0° |
| N3 | C14 | C13 | C12 | 0.0° | 0.0° |
| N3 | C14 | C13 | H13 | 180.0° | 180.0° |
| N3 | C14 | C13 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| H1 | C | H2 | H3 | 119.9° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C6 | C7 | H8 | 0.1° | 0.5° |
| H11 | C12 | C13 | H12 | 0.0° | 0.0° |
| H12 | C13 | C14 | H13 | 0.0° | 0.0° |
