97S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C16 | sing | 1.74Å | 1.73Å | |
| N3 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.43Å | |
| C17 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | N4 | trip | 1.14Å | 1.13Å | |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C1 | sing | 1.40Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.48Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.33Å | |
| C3 | C8 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.36Å | |
| C4 | N | sing | 1.38Å | 1.40Å | |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.40Å | 1.44Å | |
| N | C6 | sing | 1.34Å | 1.38Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| C6 | O | doub | 1.22Å | 1.21Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C16 | N3 | 116.2° | 119.7° |
| CL | C16 | C17 | 118.7° | 119.7° |
| C16 | N3 | C15 | 117.1° | 122.1° |
| N3 | C16 | C17 | 125.1° | 120.5° |
| N3 | C15 | C14 | 124.1° | 121.3° |
| N3 | C15 | H2 | 118.0° | 119.4° |
| C16 | C17 | C18 | 122.2° | 120.6° |
| C16 | C17 | C13 | 116.7° | 118.8° |
| C15 | C14 | C13 | 118.3° | 119.3° |
| C14 | C15 | H2 | 118.0° | 119.3° |
| C15 | C14 | H3 | 120.8° | 120.4° |
| C18 | C17 | C13 | 121.0° | 120.6° |
| C17 | C18 | N4 | 177.3° | 180.0° |
| C17 | C13 | C14 | 118.7° | 118.0° |
| C17 | C13 | N2 | 120.7° | 121.0° |
| C14 | C13 | N2 | 120.6° | 121.0° |
| C13 | C14 | H3 | 120.8° | 120.3° |
| C13 | N2 | C1 | 125.9° | 120.0° |
| C13 | N2 | H4 | 117.0° | 120.0° |
| N2 | C1 | C2 | 120.7° | 119.8° |
| N2 | C1 | C | 119.5° | 119.9° |
| C1 | N2 | H4 | 117.0° | 119.9° |
| C10 | C9 | N1 | 112.0° | 109.4° |
| C10 | C9 | H6 | 108.8° | 109.5° |
| C10 | C9 | H7 | 108.8° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.4° |
| C9 | C10 | H9 | 109.4° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C2 | C1 | C | 119.8° | 120.3° |
| C1 | C2 | C3 | 120.1° | 119.5° |
| C1 | C2 | H5 | 119.9° | 120.3° |
| C1 | C | C5 | 120.5° | 120.6° |
| C1 | C | H18 | 119.7° | 119.7° |
| C9 | N1 | C8 | 122.8° | 120.0° |
| C9 | N1 | H1 | 106.0° | 120.0° |
| N1 | C9 | H6 | 108.9° | 109.5° |
| N1 | C9 | H7 | 108.8° | 109.5° |
| C2 | C3 | C8 | 123.2° | 121.1° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C3 | C2 | H5 | 120.0° | 120.2° |
| C | C5 | C4 | 120.1° | 120.0° |
| C | C5 | H17 | 119.9° | 120.0° |
| C5 | C | H18 | 119.8° | 119.7° |
| N1 | C8 | C3 | 119.0° | 120.8° |
| N1 | C8 | C7 | 120.2° | 120.8° |
| C8 | N1 | H1 | 106.0° | 120.0° |
| C8 | C3 | C4 | 117.5° | 118.9° |
| C3 | C8 | C7 | 120.8° | 118.4° |
| C3 | C4 | C5 | 120.1° | 119.6° |
| C3 | C4 | N | 120.1° | 119.6° |
| C5 | C4 | N | 119.8° | 120.8° |
| C4 | C5 | H17 | 119.9° | 120.0° |
| C8 | C7 | C11 | 122.8° | 119.9° |
| C8 | C7 | C6 | 121.6° | 120.1° |
| C4 | N | C6 | 123.3° | 121.2° |
| C4 | N | C12 | 119.3° | 119.4° |
| C11 | C7 | C6 | 115.7° | 120.0° |
| C7 | C11 | H11 | 109.5° | 109.4° |
| C7 | C11 | H12 | 109.5° | 109.5° |
| C7 | C11 | H13 | 109.5° | 109.5° |
| C7 | C6 | N | 116.7° | 121.9° |
| C7 | C6 | O | 122.8° | 119.1° |
| C6 | N | C12 | 117.5° | 119.4° |
| N | C6 | O | 120.5° | 119.0° |
| N | C12 | H14 | 109.5° | 109.5° |
| N | C12 | H15 | 109.4° | 109.5° |
| N | C12 | H16 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C16 | N3 | C17 | 178.8° | 179.7° |
| CL | C16 | N3 | C15 | 178.1° | 180.0° |
| CL | C16 | C17 | C18 | 3.0° | 0.0° |
| CL | C16 | C17 | C13 | 179.7° | 179.8° |
| C16 | N3 | C15 | C14 | 1.3° | 0.0° |
| N3 | C16 | C17 | C18 | 175.7° | 179.7° |
| N3 | C16 | C17 | C13 | 1.0° | 0.5° |
| C16 | N3 | C15 | H2 | 178.7° | 180.0° |
| C15 | N3 | C16 | C17 | 0.7° | 0.3° |
| N3 | C15 | C14 | H2 | 180.0° | 180.0° |
| N3 | C15 | C14 | C13 | 0.1° | 0.0° |
| N3 | C15 | C14 | H3 | 179.9° | 180.0° |
| C16 | C17 | C18 | C13 | 176.6° | 179.8° |
| C16 | C17 | C18 | N4 | 2.8° | 46.5° |
| C16 | C17 | C13 | C14 | 2.2° | 0.5° |
| C16 | C17 | C13 | N2 | 176.9° | 179.7° |
| C15 | C14 | C13 | C17 | 1.7° | 0.2° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | N2 | 177.3° | 180.0° |
| C18 | C17 | C13 | C14 | 174.6° | 179.8° |
| C18 | C17 | C13 | N2 | 6.4° | 0.0° |
| C13 | C17 | C18 | N4 | 173.8° | 133.2° |
| C17 | C13 | C14 | N2 | 179.0° | 179.8° |
| C17 | C13 | N2 | C1 | 169.1° | 172.5° |
| C17 | C13 | C14 | H3 | 178.3° | 179.8° |
| C17 | C13 | N2 | H4 | 11.0° | 7.4° |
| C14 | C13 | N2 | C1 | 12.0° | 7.7° |
| C13 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C13 | N2 | H4 | 168.0° | 172.3° |
| C13 | N2 | C1 | H4 | 180.0° | 180.0° |
| C13 | N2 | C1 | C2 | 63.3° | 36.4° |
| C13 | N2 | C1 | C | 115.3° | 143.3° |
| N2 | C13 | C14 | H3 | 2.7° | 0.0° |
| N2 | C1 | C2 | C | 178.5° | 179.7° |
| N2 | C1 | C2 | C3 | 177.9° | 180.0° |
| N2 | C1 | C | C5 | 178.2° | 180.0° |
| N2 | C1 | C2 | H5 | 2.1° | 0.0° |
| N2 | C1 | C | H18 | 1.8° | 0.3° |
| C10 | C9 | N1 | H6 | 120.4° | 120.0° |
| C10 | C9 | N1 | H7 | 120.4° | 120.0° |
| C10 | C9 | N1 | C8 | 143.6° | 174.7° |
| C10 | C9 | N1 | H1 | 21.8° | 5.4° |
| C10 | C9 | H6 | H7 | 118.8° | 120.0° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H10 | 120.0° | 119.9° |
| C9 | C10 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.4° | 0.3° |
| C1 | C2 | C3 | C8 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | N2 | H4 | 116.7° | 143.5° |
| C2 | C1 | C | H18 | 179.6° | 180.0° |
| C | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C | C5 | H18 | 180.0° | 179.7° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C | C1 | N2 | H4 | 64.7° | 36.8° |
| C | C1 | C2 | H5 | 179.4° | 179.7° |
| C1 | C | C5 | H17 | 179.9° | 179.9° |
| C9 | N1 | C8 | H1 | 121.9° | 180.0° |
| C9 | N1 | C8 | C3 | 83.1° | 61.3° |
| C9 | N1 | C8 | C7 | 94.7° | 118.7° |
| N1 | C9 | H6 | H7 | 118.9° | 120.0° |
| N1 | C9 | C10 | H8 | 180.0° | 180.0° |
| N1 | C9 | C10 | H9 | 60.0° | 60.0° |
| N1 | C9 | C10 | H10 | 60.0° | 60.0° |
| C2 | C3 | C8 | N1 | 3.1° | 0.0° |
| C2 | C3 | C8 | C4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C2 | C3 | C8 | C7 | 179.1° | 180.0° |
| C2 | C3 | C4 | N | 179.8° | 180.0° |
| C | C5 | C4 | C3 | 0.3° | 0.3° |
| C | C5 | C4 | H17 | 180.0° | 179.9° |
| C | C5 | C4 | N | 180.0° | 180.0° |
| N1 | C8 | C3 | C7 | 177.8° | 180.0° |
| N1 | C8 | C3 | C4 | 176.9° | 180.0° |
| N1 | C8 | C7 | C11 | 3.2° | 0.0° |
| N1 | C8 | C7 | C6 | 176.3° | 180.0° |
| C8 | N1 | C9 | H6 | 96.0° | 54.6° |
| C8 | N1 | C9 | H7 | 23.3° | 65.4° |
| C8 | C3 | C4 | C5 | 180.0° | 179.7° |
| C8 | C3 | C4 | N | 0.2° | 0.0° |
| C3 | C8 | C7 | C11 | 179.0° | 180.0° |
| C3 | C8 | C7 | C6 | 1.5° | 0.0° |
| C3 | C8 | N1 | H1 | 38.8° | 118.6° |
| C8 | C3 | C2 | H5 | 0.4° | 0.0° |
| C3 | C4 | C5 | N | 179.8° | 179.8° |
| C4 | C3 | C8 | C7 | 0.9° | 0.0° |
| C3 | C4 | N | C6 | 0.2° | 0.0° |
| C3 | C4 | N | C12 | 179.7° | 180.0° |
| C4 | C3 | C2 | H5 | 179.6° | 180.0° |
| C3 | C4 | C5 | H17 | 179.7° | 179.8° |
| C5 | C4 | N | C6 | 179.9° | 179.7° |
| C5 | C4 | N | C12 | 0.5° | 0.3° |
| C4 | C5 | C | H18 | 179.9° | 179.7° |
| C8 | C7 | C11 | C6 | 179.6° | 179.9° |
| C8 | C7 | C6 | N | 1.3° | 0.1° |
| C8 | C7 | C6 | O | 178.7° | 180.0° |
| C7 | C8 | N1 | H1 | 143.4° | 61.3° |
| C8 | C7 | C11 | H11 | 180.0° | 94.9° |
| C8 | C7 | C11 | H12 | 60.0° | 145.1° |
| C8 | C7 | C11 | H13 | 60.0° | 25.1° |
| C4 | N | C6 | C7 | 0.7° | 0.0° |
| C4 | N | C6 | C12 | 179.6° | 180.0° |
| C4 | N | C6 | O | 179.4° | 179.9° |
| C4 | N | C12 | H14 | 180.0° | 90.0° |
| C4 | N | C12 | H15 | 60.0° | 150.0° |
| C4 | N | C12 | H16 | 60.0° | 30.0° |
| N | C4 | C5 | H17 | 0.1° | 0.0° |
| C11 | C7 | C6 | N | 179.1° | 180.0° |
| C11 | C7 | C6 | O | 0.9° | 0.1° |
| C7 | C11 | H11 | H12 | 120.0° | 120.0° |
| C7 | C11 | H11 | H13 | 120.0° | 120.0° |
| C7 | C11 | H12 | H13 | 120.0° | 120.0° |
| C7 | C6 | N | O | 180.0° | 179.9° |
| C7 | C6 | N | C12 | 179.8° | 180.0° |
| C6 | C7 | C11 | H11 | 0.4° | 85.2° |
| C6 | C7 | C11 | H12 | 120.5° | 34.8° |
| C6 | C7 | C11 | H13 | 119.6° | 154.8° |
| C6 | N | C12 | H14 | 0.4° | 90.0° |
| C6 | N | C12 | H15 | 119.6° | 30.0° |
| C6 | N | C12 | H16 | 120.4° | 150.0° |
| C12 | N | C6 | O | 0.2° | 0.1° |
| N | C12 | H14 | H15 | 120.0° | 120.0° |
| N | C12 | H14 | H16 | 120.0° | 120.0° |
| N | C12 | H15 | H16 | 120.0° | 119.9° |
| H1 | N1 | C9 | H6 | 142.2° | 125.4° |
| H1 | N1 | C9 | H7 | 98.6° | 114.6° |
| H2 | C15 | C14 | H3 | 0.1° | 0.0° |
| H6 | C9 | C10 | H8 | 59.6° | 60.0° |
| H6 | C9 | C10 | H9 | 60.4° | 180.0° |
| H6 | C9 | C10 | H10 | 179.6° | 60.0° |
| H7 | C9 | C10 | H8 | 59.6° | 60.0° |
| H7 | C9 | C10 | H9 | 179.6° | 59.9° |
| H7 | C9 | C10 | H10 | 60.4° | 180.0° |
| H8 | C10 | H9 | H10 | 120.0° | 120.1° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H17 | C5 | C | H18 | 0.1° | 0.2° |
