91F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C14 | doub | 1.22Å | 1.25Å | |
| C14 | N1 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.47Å | 1.49Å | |
| N1 | C7 | sing | 1.37Å | 1.36Å | |
| C7 | C4 | sing | 1.48Å | 1.48Å | |
| C7 | N | doub | 1.31Å | 1.35Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.73Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| S | C | sing | 1.81Å | 1.72Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| N | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C13 | sing | 1.41Å | 1.47Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C14 | N1 | 122.6° | 121.2° |
| O | C14 | C13 | 119.9° | 121.3° |
| N1 | C14 | C13 | 117.4° | 117.5° |
| C14 | N1 | C7 | 121.6° | 120.4° |
| C14 | N1 | H1 | 119.2° | 119.8° |
| C14 | C13 | C8 | 117.6° | 118.2° |
| C14 | C13 | C12 | 122.0° | 121.8° |
| N1 | C7 | C4 | 120.3° | 118.4° |
| N1 | C7 | N | 123.8° | 123.0° |
| C7 | N1 | H1 | 119.2° | 119.8° |
| C4 | C7 | N | 115.7° | 118.5° |
| C7 | C4 | C5 | 118.7° | 120.0° |
| C7 | C4 | C3 | 121.4° | 120.1° |
| C7 | N | C8 | 120.1° | 121.7° |
| C5 | C4 | C3 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C4 | C3 | C2 | 119.5° | 119.9° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C5 | C6 | C1 | 120.1° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C1 | S | 119.5° | 119.9° |
| C6 | C1 | C2 | 120.2° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| S | C1 | C2 | 120.3° | 120.0° |
| C1 | S | C | 106.0° | 103.0° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| S | C | HC1 | 109.5° | 109.5° |
| S | C | HC2 | 109.4° | 109.5° |
| S | C | HC3 | 109.5° | 109.5° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| N | C8 | C13 | 119.0° | 119.2° |
| N | C8 | C9 | 121.3° | 121.5° |
| C13 | C8 | C9 | 119.6° | 119.3° |
| C8 | C13 | C12 | 120.2° | 120.0° |
| C8 | C9 | C10 | 118.0° | 119.7° |
| C8 | C9 | H9 | 121.0° | 120.2° |
| C13 | C12 | C11 | 119.3° | 119.6° |
| C13 | C12 | H12 | 120.3° | 120.2° |
| C9 | C10 | C11 | 122.1° | 120.8° |
| C10 | C9 | H9 | 121.0° | 120.1° |
| C9 | C10 | H10 | 118.9° | 119.6° |
| C10 | C11 | C12 | 120.7° | 120.6° |
| C11 | C10 | H10 | 118.9° | 119.6° |
| C10 | C11 | H11 | 119.7° | 119.7° |
| C11 | C12 | H12 | 120.4° | 120.2° |
| C12 | C11 | H11 | 119.7° | 119.7° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.4° |
| HC2 | C | HC3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C14 | N1 | C13 | 177.9° | 179.8° |
| O | C14 | N1 | C7 | 177.7° | 179.9° |
| O | C14 | C13 | C8 | 176.4° | 179.7° |
| O | C14 | C13 | C12 | 0.5° | 0.0° |
| O | C14 | N1 | H1 | 2.3° | 0.1° |
| C14 | N1 | C7 | H1 | 180.0° | 180.0° |
| C14 | N1 | C7 | C4 | 177.8° | 180.0° |
| C14 | N1 | C7 | N | 3.8° | 0.0° |
| N1 | C14 | C13 | C8 | 5.6° | 0.5° |
| N1 | C14 | C13 | C12 | 178.5° | 179.8° |
| C13 | C14 | N1 | C7 | 4.4° | 0.3° |
| C14 | C13 | C8 | N | 6.3° | 0.5° |
| C14 | C13 | C8 | C12 | 176.0° | 179.7° |
| C14 | C13 | C8 | C9 | 177.3° | 179.7° |
| C14 | C13 | C12 | C11 | 177.9° | 179.1° |
| C13 | C14 | N1 | H1 | 175.6° | 179.7° |
| C14 | C13 | C12 | H12 | 2.1° | 0.0° |
| N1 | C7 | C4 | N | 174.5° | 180.0° |
| N1 | C7 | C4 | C5 | 14.3° | 180.0° |
| N1 | C7 | C4 | C3 | 170.5° | 0.3° |
| N1 | C7 | N | C8 | 4.3° | 0.0° |
| C7 | C4 | C5 | C3 | 175.3° | 179.7° |
| C7 | C4 | C5 | C6 | 178.3° | 180.0° |
| C7 | C4 | C3 | C2 | 179.4° | 179.8° |
| C4 | C7 | N | C8 | 178.6° | 180.0° |
| C4 | C7 | N1 | H1 | 2.2° | 0.0° |
| C7 | C4 | C5 | H5 | 1.8° | 0.0° |
| C7 | C4 | C3 | H3 | 0.6° | 0.0° |
| N | C7 | C4 | C5 | 160.2° | 0.0° |
| N | C7 | C4 | C3 | 15.0° | 179.8° |
| C7 | N | C8 | C13 | 5.6° | 0.3° |
| C7 | N | C8 | C9 | 178.1° | 180.0° |
| N | C7 | N1 | H1 | 176.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | C2 | 4.3° | 0.5° |
| C5 | C4 | C3 | H3 | 175.8° | 179.7° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 3.0° | 0.3° |
| C4 | C3 | C2 | C1 | 3.0° | 0.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 177.0° | 179.8° |
| C4 | C3 | C2 | H2 | 177.0° | 179.8° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | S | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.0° |
| C6 | C1 | S | C2 | 179.4° | 180.0° |
| C6 | C1 | S | C | 44.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| S | C1 | C2 | C3 | 178.9° | 179.8° |
| S | C1 | C6 | H6 | 0.2° | 0.0° |
| S | C1 | C2 | H2 | 1.1° | 0.0° |
| C1 | S | C | HC1 | 180.0° | 60.0° |
| C1 | S | C | HC2 | 60.0° | 180.0° |
| C1 | S | C | HC3 | 60.0° | 60.0° |
| C2 | C1 | S | C | 134.9° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 177.0° | 179.7° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| S | C | HC1 | HC2 | 120.0° | 120.0° |
| S | C | HC1 | HC3 | 120.0° | 120.0° |
| S | C | HC2 | HC3 | 120.0° | 120.0° |
| N | C8 | C13 | C9 | 176.4° | 179.8° |
| N | C8 | C13 | C12 | 177.7° | 179.8° |
| N | C8 | C9 | C10 | 175.4° | 180.0° |
| N | C8 | C9 | H9 | 4.7° | 0.0° |
| C13 | C8 | C9 | C10 | 0.9° | 0.2° |
| C8 | C13 | C12 | C11 | 2.0° | 0.6° |
| C13 | C8 | C9 | H9 | 179.0° | 179.7° |
| C8 | C13 | C12 | H12 | 178.0° | 179.7° |
| C9 | C8 | C13 | C12 | 1.3° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.5° | 0.1° |
| C8 | C9 | C10 | H10 | 177.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.1° |
| C13 | C12 | C11 | H11 | 179.5° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.9° | 0.7° |
| C9 | C10 | C11 | H11 | 178.1° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.4° |
| C11 | C10 | C9 | H9 | 177.4° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 179.9° |
| C12 | C11 | C10 | H10 | 178.1° | 179.4° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| H3 | C3 | C2 | H2 | 3.0° | 0.1° |
| HC1 | C | HC2 | HC3 | 120.0° | 119.9° |
| H9 | C9 | C10 | H10 | 2.5° | 0.0° |
| H12 | C12 | C11 | H11 | 0.5° | 0.6° |
| H10 | C10 | C11 | H11 | 1.8° | 0.0° |
