I07
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | doub | 1.30Å | 1.39Å | |
| N2 | N1 | sing | 1.40Å | 1.33Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| C8 | C10 | sing | 1.51Å | 1.39Å | |
| C7 | C5 | sing | 1.41Å | 1.33Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.46Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.33Å | Aromatic |
| C6 | C4 | sing | 1.41Å | 1.34Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.65Å | Aromatic |
| S | C | sing | 1.76Å | 1.59Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C4 | N | sing | 1.37Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.36Å | |
| C2 | N | sing | 1.39Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| N | C9 | sing | 1.46Å | 1.50Å | |
| C | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C | S1 | sing | 1.76Å | 1.72Å | |
| C16 | S1 | sing | 1.81Å | 1.78Å | |
| S1 | O1 | sing | 1.52Å | 1.52Å | |
| O2 | C17 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N2 | N1 | 118.9° | 121.3° |
| N2 | C7 | C5 | 119.1° | 120.1° |
| N2 | C7 | H12 | 120.5° | 120.0° |
| N2 | N1 | C8 | 118.1° | 119.4° |
| N2 | N1 | C6 | 120.5° | 121.1° |
| N1 | C8 | C10 | 109.1° | 109.5° |
| C8 | N1 | C6 | 121.4° | 119.5° |
| N1 | C8 | H13 | 109.6° | 109.4° |
| N1 | C8 | H14 | 109.6° | 109.5° |
| C8 | C10 | C15 | 120.9° | 120.0° |
| C8 | C10 | C11 | 119.0° | 120.0° |
| C10 | C8 | H13 | 109.6° | 109.4° |
| C10 | C8 | H14 | 109.5° | 109.5° |
| C7 | C5 | C3 | 129.8° | 133.8° |
| C7 | C5 | C4 | 121.6° | 119.7° |
| C5 | C7 | H12 | 120.4° | 120.0° |
| N1 | C6 | C4 | 120.2° | 119.3° |
| N1 | C6 | O | 119.1° | 120.3° |
| C10 | C15 | C14 | 119.1° | 120.1° |
| C15 | C10 | C11 | 120.1° | 120.0° |
| C10 | C15 | H5 | 120.5° | 119.9° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C15 | C14 | H4 | 119.7° | 119.9° |
| C14 | C15 | H5 | 120.4° | 120.0° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C10 | C11 | H2 | 119.4° | 120.0° |
| C3 | C5 | C4 | 108.5° | 106.5° |
| C5 | C3 | S | 142.4° | 143.0° |
| C5 | C3 | C2 | 108.8° | 107.2° |
| C5 | C4 | C6 | 119.7° | 118.5° |
| C5 | C4 | N | 107.3° | 108.1° |
| C4 | C6 | O | 120.7° | 120.4° |
| C6 | C4 | N | 133.0° | 133.4° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C14 | C13 | H3 | 119.8° | 120.0° |
| C13 | C14 | H4 | 119.7° | 120.0° |
| C3 | S | C | 95.2° | 91.3° |
| S | C3 | C2 | 108.8° | 109.8° |
| S | C | C1 | 110.2° | 110.4° |
| S | C | S1 | 124.0° | 124.8° |
| C3 | C2 | N | 106.7° | 108.1° |
| C3 | C2 | C1 | 112.3° | 112.9° |
| C4 | N | C2 | 108.7° | 110.1° |
| C4 | N | C9 | 130.4° | 124.9° |
| C11 | C12 | C13 | 118.5° | 119.9° |
| C11 | C12 | O2 | 118.8° | 120.1° |
| C12 | C11 | H2 | 119.4° | 120.0° |
| C13 | C12 | O2 | 122.6° | 120.0° |
| C12 | C13 | H3 | 119.7° | 120.0° |
| C12 | O2 | C17 | 111.3° | 117.0° |
| N | C2 | C1 | 141.0° | 139.0° |
| C2 | N | C9 | 120.8° | 125.0° |
| C2 | C1 | C | 113.4° | 115.7° |
| C2 | C1 | H1 | 123.3° | 122.2° |
| N | C9 | H15 | 109.5° | 109.5° |
| N | C9 | H16 | 109.4° | 109.5° |
| N | C9 | H17 | 109.4° | 109.5° |
| C1 | C | S1 | 125.8° | 124.8° |
| C | C1 | H1 | 123.3° | 122.2° |
| C | S1 | C16 | 105.0° | 103.0° |
| C | S1 | O1 | 111.7° | 103.0° |
| C16 | S1 | O1 | 108.9° | 103.0° |
| S1 | C16 | H6 | 109.5° | 109.5° |
| S1 | C16 | H7 | 109.5° | 109.5° |
| S1 | C16 | H8 | 109.5° | 109.5° |
| O2 | C17 | H9 | 109.5° | 109.5° |
| O2 | C17 | H10 | 109.5° | 109.5° |
| O2 | C17 | H11 | 109.4° | 109.5° |
| H6 | C16 | H7 | 109.4° | 109.4° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.4° |
| H9 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H15 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N2 | N1 | C8 | 179.2° | 179.7° |
| N2 | C7 | C5 | H12 | 180.0° | 180.0° |
| C7 | N2 | N1 | C6 | 0.3° | 0.9° |
| N2 | C7 | C5 | C3 | 179.9° | 180.0° |
| N2 | C7 | C5 | C4 | 0.3° | 0.2° |
| N2 | N1 | C8 | C6 | 179.0° | 179.4° |
| N2 | N1 | C8 | C10 | 98.4° | 89.4° |
| N1 | N2 | C7 | C5 | 0.4° | 0.7° |
| N2 | N1 | C6 | C4 | 0.1° | 0.6° |
| N2 | N1 | C6 | O | 179.7° | 179.4° |
| N1 | N2 | C7 | H12 | 179.6° | 179.3° |
| N2 | N1 | C8 | H13 | 141.6° | 150.7° |
| N2 | N1 | C8 | H14 | 21.5° | 30.6° |
| N1 | C8 | C10 | H13 | 120.0° | 120.0° |
| N1 | C8 | C10 | H14 | 119.9° | 120.1° |
| N1 | C8 | C10 | C15 | 81.0° | 90.3° |
| N1 | C8 | C10 | C11 | 98.3° | 90.1° |
| C8 | N1 | C6 | C4 | 179.0° | 180.0° |
| C8 | N1 | C6 | O | 0.8° | 0.0° |
| N1 | C8 | H13 | H14 | 120.2° | 120.0° |
| C10 | C8 | N1 | C6 | 80.5° | 90.0° |
| C8 | C10 | C15 | C11 | 179.3° | 179.7° |
| C8 | C10 | C15 | C14 | 179.7° | 179.7° |
| C8 | C10 | C11 | C12 | 179.3° | 179.7° |
| C8 | C10 | C11 | H2 | 0.7° | 0.3° |
| C8 | C10 | C15 | H5 | 0.3° | 0.3° |
| C10 | C8 | H13 | H14 | 120.1° | 120.0° |
| C7 | C5 | C3 | C4 | 179.7° | 179.8° |
| C7 | C5 | C4 | C6 | 0.1° | 0.0° |
| C7 | C5 | C3 | S | 1.0° | 0.0° |
| C7 | C5 | C3 | C2 | 179.7° | 180.0° |
| C7 | C5 | C4 | N | 179.6° | 179.8° |
| N1 | C6 | C4 | C5 | 0.0° | 0.2° |
| N1 | C6 | C4 | O | 179.8° | 180.0° |
| N1 | C6 | C4 | N | 179.7° | 179.9° |
| C6 | N1 | C8 | H13 | 39.4° | 30.0° |
| C6 | N1 | C8 | H14 | 159.6° | 150.0° |
| C10 | C15 | C14 | H5 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | C11 | C12 | 1.4° | 0.1° |
| C15 | C10 | C11 | H2 | 178.6° | 180.0° |
| C10 | C15 | C14 | H4 | 179.9° | 179.9° |
| C15 | C10 | C8 | H13 | 159.0° | 29.7° |
| C15 | C10 | C8 | H14 | 38.9° | 149.7° |
| C14 | C15 | C10 | C11 | 0.4° | 0.1° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | H3 | 179.6° | 180.0° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.9° | 0.0° |
| C10 | C11 | C12 | O2 | 179.7° | 180.0° |
| C11 | C10 | C15 | H5 | 179.6° | 180.0° |
| C11 | C10 | C8 | H13 | 21.7° | 150.0° |
| C11 | C10 | C8 | H14 | 141.8° | 30.0° |
| C3 | C5 | C4 | C6 | 179.8° | 179.8° |
| C5 | C3 | S | C2 | 179.4° | 180.0° |
| C5 | C3 | S | C | 179.4° | 180.0° |
| C3 | C5 | C4 | N | 0.1° | 0.4° |
| C5 | C3 | C2 | N | 0.1° | 0.0° |
| C5 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C5 | C7 | H12 | 0.1° | 0.0° |
| C5 | C4 | C6 | N | 179.6° | 179.8° |
| C5 | C4 | C6 | O | 179.8° | 179.8° |
| C4 | C5 | C3 | S | 179.4° | 179.8° |
| C4 | C5 | C3 | C2 | 0.0° | 0.2° |
| C5 | C4 | N | C2 | 0.1° | 0.4° |
| C5 | C4 | N | C9 | 179.6° | 179.9° |
| C4 | C5 | C7 | H12 | 179.7° | 179.8° |
| C6 | C4 | N | C2 | 179.8° | 179.8° |
| C6 | C4 | N | C9 | 0.7° | 0.1° |
| O | C6 | C4 | N | 0.5° | 0.1° |
| C14 | C13 | C12 | C11 | 1.4° | 0.0° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | O2 | 179.7° | 180.0° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| S | C3 | C2 | N | 179.7° | 180.0° |
| S | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | S | C | C1 | 0.2° | 0.0° |
| C3 | S | C | S1 | 178.2° | 180.0° |
| C | S | C3 | C2 | 0.1° | 0.0° |
| S | C | C1 | C2 | 0.5° | 0.0° |
| S | C | C1 | S1 | 177.9° | 179.9° |
| S | C | S1 | C16 | 118.3° | 90.1° |
| S | C | S1 | O1 | 123.9° | 16.8° |
| S | C | C1 | H1 | 179.5° | 180.0° |
| C3 | C2 | N | C4 | 0.1° | 0.3° |
| C3 | C2 | N | C1 | 179.9° | 179.9° |
| C3 | C2 | N | C9 | 179.7° | 180.0° |
| C3 | C2 | C1 | C | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C4 | N | C2 | C9 | 179.5° | 179.7° |
| C4 | N | C2 | C1 | 179.9° | 179.8° |
| C4 | N | C9 | H15 | 180.0° | 90.3° |
| C4 | N | C9 | H16 | 60.0° | 29.7° |
| C4 | N | C9 | H17 | 60.0° | 149.7° |
| C11 | C12 | C13 | O2 | 178.3° | 180.0° |
| C11 | C12 | O2 | C17 | 179.6° | 180.0° |
| C11 | C12 | C13 | H3 | 178.6° | 180.0° |
| C13 | C12 | O2 | C17 | 2.1° | 0.0° |
| C13 | C12 | C11 | H2 | 178.1° | 180.0° |
| C12 | C13 | C14 | H4 | 179.6° | 180.0° |
| O2 | C12 | C11 | H2 | 0.3° | 0.0° |
| O2 | C12 | C13 | H3 | 0.3° | 0.1° |
| C12 | O2 | C17 | H9 | 180.0° | 180.0° |
| C12 | O2 | C17 | H10 | 60.0° | 60.1° |
| C12 | O2 | C17 | H11 | 60.0° | 60.0° |
| N | C2 | C1 | C | 179.5° | 180.0° |
| N | C2 | C1 | H1 | 0.5° | 0.1° |
| C2 | N | C9 | H15 | 0.6° | 90.1° |
| C2 | N | C9 | H16 | 120.6° | 150.0° |
| C2 | N | C9 | H17 | 119.4° | 30.0° |
| C1 | C2 | N | C9 | 0.4° | 0.1° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | S1 | 178.4° | 180.0° |
| N | C9 | H15 | H16 | 120.0° | 120.0° |
| N | C9 | H15 | H17 | 120.0° | 120.0° |
| N | C9 | H16 | H17 | 120.0° | 120.0° |
| C1 | C | S1 | C16 | 59.3° | 90.0° |
| C1 | C | S1 | O1 | 58.5° | 163.1° |
| C | S1 | C16 | O1 | 119.8° | 106.9° |
| S1 | C | C1 | H1 | 1.6° | 0.1° |
| C | S1 | C16 | H6 | 119.8° | 60.0° |
| C | S1 | C16 | H7 | 120.2° | 180.0° |
| C | S1 | C16 | H8 | 0.2° | 60.0° |
| S1 | C16 | H6 | H7 | 120.0° | 120.0° |
| S1 | C16 | H6 | H8 | 120.0° | 120.0° |
| S1 | C16 | H7 | H8 | 120.0° | 120.0° |
| O1 | S1 | C16 | H6 | 0.0° | 46.9° |
| O1 | S1 | C16 | H7 | 120.0° | 73.0° |
| O1 | S1 | C16 | H8 | 120.0° | 166.9° |
| O2 | C17 | H9 | H10 | 120.0° | 120.0° |
| O2 | C17 | H9 | H11 | 120.0° | 120.0° |
| O2 | C17 | H10 | H11 | 120.0° | 120.1° |
| H3 | C13 | C14 | H4 | 0.4° | 0.0° |
| H4 | C14 | C15 | H5 | 0.1° | 0.0° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
| H15 | C9 | H16 | H17 | 120.0° | 120.0° |
