69C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C | sing | 1.51Å | 1.52Å | |
| C | N | sing | 1.46Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N | C4 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C4 | O | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| C8 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.46Å | 1.46Å | Aromatic |
| C2 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.46Å | |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | S | sing | 1.75Å | 1.73Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | S | sing | 1.70Å | 1.75Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.76Å | |
| S1 | C10 | sing | 1.81Å | 1.80Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H15 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H7 | 119.9° | 120.0° |
| C15 | C14 | H15 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H5 | 119.6° | 120.0° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.6° | 120.0° |
| C16 | C15 | H7 | 119.9° | 120.0° |
| C15 | C16 | H14 | 119.7° | 119.9° |
| C12 | C11 | C16 | 118.5° | 120.0° |
| C12 | C11 | C | 120.1° | 120.0° |
| C11 | C12 | H5 | 119.7° | 120.0° |
| C16 | C11 | C | 121.1° | 120.0° |
| C11 | C16 | H14 | 119.7° | 120.0° |
| C11 | C | N | 112.4° | 108.8° |
| C11 | C | C1 | 113.0° | 108.7° |
| C11 | C | H13 | 106.1° | 108.7° |
| N | C | C1 | 112.0° | 113.0° |
| C | N | C4 | 127.8° | 123.3° |
| C | N | H8 | 116.1° | 118.3° |
| N | C | H13 | 106.7° | 108.8° |
| C | C1 | C2 | 111.4° | 108.4° |
| C | C1 | H11 | 109.0° | 109.6° |
| C | C1 | H12 | 109.0° | 109.8° |
| C1 | C | H13 | 106.0° | 108.7° |
| N | C4 | O | 122.1° | 121.6° |
| N | C4 | C3 | 113.0° | 116.9° |
| C4 | N | H8 | 116.1° | 118.4° |
| C1 | C2 | C3 | 120.2° | 120.2° |
| C1 | C2 | C6 | 127.4° | 127.3° |
| C2 | C1 | H11 | 109.0° | 109.7° |
| C2 | C1 | H12 | 109.0° | 109.6° |
| O | C4 | C3 | 124.9° | 121.6° |
| C4 | C3 | C2 | 121.8° | 119.5° |
| C4 | C3 | C5 | 124.8° | 127.8° |
| C9 | C8 | C7 | 105.8° | 107.8° |
| C8 | C9 | N1 | 107.5° | 108.0° |
| C8 | C9 | H1 | 126.3° | 126.0° |
| C9 | C8 | H10 | 127.1° | 126.1° |
| C8 | C7 | C6 | 129.1° | 126.1° |
| C8 | C7 | N2 | 107.7° | 107.8° |
| C7 | C8 | H10 | 127.1° | 126.1° |
| C3 | C2 | C6 | 112.4° | 112.5° |
| C2 | C3 | C5 | 112.4° | 112.7° |
| C2 | C6 | C7 | 130.4° | 124.4° |
| C2 | C6 | S | 111.8° | 111.1° |
| C9 | N1 | N2 | 111.8° | 108.2° |
| N1 | C9 | H1 | 126.3° | 126.0° |
| C9 | N1 | H9 | 124.1° | 125.9° |
| C3 | C5 | S | 110.9° | 111.1° |
| C3 | C5 | S1 | 128.9° | 124.4° |
| C6 | C7 | N2 | 123.2° | 126.1° |
| C7 | C6 | S | 117.6° | 124.4° |
| C7 | N2 | N1 | 107.2° | 108.1° |
| C6 | S | C5 | 92.5° | 92.6° |
| N2 | N1 | H9 | 124.0° | 125.9° |
| S | C5 | S1 | 120.1° | 124.5° |
| C5 | S1 | C10 | 105.3° | 100.0° |
| S1 | C10 | H2 | 109.5° | 109.5° |
| S1 | C10 | H3 | 109.5° | 109.4° |
| S1 | C10 | H4 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.0° | 0.2° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H5 | 179.5° | 180.0° |
| C13 | C14 | C15 | H7 | 179.0° | 179.7° |
| C15 | C14 | C13 | C12 | 1.2° | 0.2° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.8° | 0.0° |
| C15 | C14 | C13 | H6 | 178.8° | 179.7° |
| C14 | C15 | C16 | H14 | 179.2° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 2.3° | 0.3° |
| C13 | C12 | C11 | C | 172.1° | 180.0° |
| C12 | C13 | C14 | H15 | 178.8° | 179.9° |
| C15 | C16 | C11 | C12 | 2.4° | 0.3° |
| C15 | C16 | C11 | H14 | 180.0° | 179.9° |
| C15 | C16 | C11 | C | 171.9° | 180.0° |
| C16 | C15 | C14 | H15 | 179.0° | 179.9° |
| C12 | C11 | C16 | C | 174.3° | 179.7° |
| C12 | C11 | C | N | 96.2° | 140.0° |
| C12 | C11 | C | C1 | 135.8° | 96.5° |
| C11 | C12 | C13 | H6 | 179.5° | 180.0° |
| C12 | C11 | C | H13 | 20.0° | 21.7° |
| C12 | C11 | C16 | H14 | 177.6° | 179.8° |
| C16 | C11 | C | N | 89.5° | 40.2° |
| C16 | C11 | C | C1 | 38.5° | 83.2° |
| C16 | C11 | C12 | H5 | 177.7° | 179.8° |
| C11 | C16 | C15 | H7 | 179.2° | 180.0° |
| C16 | C11 | C | H13 | 154.2° | 158.5° |
| C11 | C | N | C1 | 128.5° | 120.9° |
| C11 | C | N | H13 | 115.9° | 118.3° |
| C11 | C | C1 | H13 | 115.8° | 118.2° |
| C11 | C | N | C4 | 165.0° | 77.1° |
| C11 | C | C1 | C2 | 166.4° | 72.7° |
| C | C11 | C12 | H5 | 7.9° | 0.0° |
| C11 | C | N | H8 | 15.0° | 102.9° |
| C11 | C | C1 | H11 | 73.3° | 47.0° |
| C11 | C | C1 | H12 | 46.1° | 167.5° |
| C | C11 | C16 | H14 | 8.1° | 0.1° |
| N | C | C1 | H13 | 116.0° | 120.9° |
| C | N | C4 | H8 | 180.0° | 180.0° |
| N | C | C1 | C2 | 38.2° | 48.2° |
| C | N | C4 | O | 175.7° | 167.1° |
| C | N | C4 | C3 | 7.0° | 12.9° |
| N | C | C1 | H11 | 158.5° | 167.9° |
| N | C | C1 | H12 | 82.1° | 71.6° |
| C1 | C | N | C4 | 36.5° | 43.8° |
| C | C1 | C2 | H11 | 120.3° | 119.7° |
| C | C1 | C2 | H12 | 120.3° | 119.9° |
| C | C1 | C2 | C3 | 17.8° | 29.4° |
| C | C1 | C2 | C6 | 163.2° | 151.0° |
| C1 | C | N | H8 | 143.5° | 136.2° |
| C | C1 | H11 | H12 | 119.1° | 120.6° |
| N | C4 | O | C3 | 177.0° | 180.0° |
| N | C4 | C3 | C2 | 18.6° | 9.1° |
| N | C4 | C3 | C5 | 173.9° | 170.3° |
| C4 | N | C | H13 | 79.1° | 164.6° |
| C1 | C2 | C3 | C4 | 12.0° | 1.3° |
| C1 | C2 | C3 | C6 | 179.2° | 179.6° |
| C1 | C2 | C3 | C5 | 179.1° | 179.2° |
| C1 | C2 | C6 | C7 | 4.2° | 0.7° |
| C1 | C2 | C6 | S | 179.7° | 179.2° |
| C2 | C1 | H11 | H12 | 119.1° | 120.4° |
| C2 | C1 | C | H13 | 77.8° | 169.0° |
| O | C4 | C3 | C2 | 158.7° | 170.9° |
| O | C4 | C3 | C5 | 8.8° | 9.7° |
| O | C4 | N | H8 | 4.3° | 12.9° |
| C4 | C3 | C2 | C5 | 168.9° | 179.5° |
| C4 | C3 | C2 | C6 | 167.2° | 179.1° |
| C4 | C3 | C5 | S | 167.1° | 179.1° |
| C4 | C3 | C5 | S1 | 16.6° | 0.8° |
| C3 | C4 | N | H8 | 173.0° | 167.1° |
| C9 | C8 | C7 | H10 | 180.0° | 179.7° |
| C8 | C9 | N1 | H1 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 178.4° | 179.9° |
| C9 | C8 | C7 | N2 | 0.2° | 0.3° |
| C8 | C9 | N1 | N2 | 0.1° | 0.2° |
| C8 | C9 | N1 | H9 | 179.9° | 180.0° |
| C8 | C7 | C6 | C2 | 1.3° | 179.8° |
| C7 | C8 | C9 | N1 | 0.1° | 0.4° |
| C8 | C7 | C6 | N2 | 178.4° | 179.7° |
| C8 | C7 | C6 | S | 174.6° | 0.3° |
| C8 | C7 | N2 | N1 | 0.3° | 0.2° |
| C7 | C8 | C9 | H1 | 180.0° | 179.8° |
| C3 | C2 | C6 | C7 | 174.9° | 179.7° |
| C3 | C2 | C6 | S | 1.2° | 0.3° |
| C2 | C3 | C5 | S | 1.4° | 0.3° |
| C2 | C3 | C5 | S1 | 174.9° | 179.7° |
| C3 | C2 | C1 | H11 | 138.1° | 149.1° |
| C3 | C2 | C1 | H12 | 102.5° | 90.4° |
| C6 | C2 | C3 | C5 | 1.7° | 0.5° |
| C2 | C6 | C7 | S | 175.9° | 179.9° |
| C2 | C6 | C7 | N2 | 179.7° | 0.1° |
| C2 | C6 | S | C5 | 0.3° | 0.1° |
| C6 | C2 | C1 | H11 | 42.9° | 31.3° |
| C6 | C2 | C1 | H12 | 76.5° | 89.1° |
| C9 | N1 | N2 | C7 | 0.2° | 0.0° |
| C9 | N1 | N2 | H9 | 180.0° | 179.8° |
| N1 | C9 | C8 | H10 | 179.9° | 180.0° |
| C3 | C5 | S | C6 | 0.7° | 0.1° |
| C3 | C5 | S | S1 | 176.7° | 180.0° |
| C3 | C5 | S1 | C10 | 175.7° | 180.0° |
| C6 | C7 | N2 | N1 | 178.4° | 180.0° |
| C7 | C6 | S | C5 | 176.3° | 179.9° |
| C6 | C7 | C8 | H10 | 1.7° | 0.2° |
| N2 | C7 | C6 | S | 3.8° | 180.0° |
| N2 | C7 | C8 | H10 | 179.8° | 180.0° |
| C7 | N2 | N1 | H9 | 179.8° | 179.8° |
| C6 | S | C5 | S1 | 176.0° | 179.9° |
| N2 | N1 | C9 | H1 | 179.9° | 179.9° |
| S | C5 | S1 | C10 | 0.3° | 0.1° |
| C5 | S1 | C10 | H2 | 180.0° | 59.9° |
| C5 | S1 | C10 | H3 | 60.0° | 60.0° |
| C5 | S1 | C10 | H4 | 60.0° | 180.0° |
| S1 | C10 | H2 | H3 | 120.0° | 119.9° |
| S1 | C10 | H2 | H4 | 120.0° | 120.1° |
| S1 | C10 | H3 | H4 | 120.0° | 120.0° |
| H1 | C9 | C8 | H10 | 0.1° | 0.1° |
| H1 | C9 | N1 | H9 | 0.1° | 0.2° |
| H2 | C10 | H3 | H4 | 120.0° | 120.1° |
| H5 | C12 | C13 | H6 | 0.5° | 0.1° |
| H6 | C13 | C14 | H15 | 1.2° | 0.0° |
| H7 | C15 | C16 | H14 | 0.8° | 0.1° |
| H7 | C15 | C14 | H15 | 1.0° | 0.0° |
| H8 | N | C | H13 | 100.9° | 15.4° |
| H11 | C1 | C | H13 | 42.5° | 71.2° |
| H12 | C1 | C | H13 | 161.9° | 49.3° |
