6JJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C6 | O | sing | 1.36Å | 1.40Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | C12 | doub | 1.30Å | 1.29Å | Aromatic |
| N | N1 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | S | sing | 1.77Å | 1.75Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.40Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| N1 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| S | C14 | sing | 1.77Å | 1.74Å | Aromatic |
| C13 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.4° | 120.2° |
| C9 | C8 | C7 | 120.4° | 120.3° |
| C9 | C8 | H4 | 119.8° | 119.8° |
| C8 | C9 | H5 | 119.8° | 119.8° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C10 | C9 | H5 | 119.8° | 119.9° |
| C9 | C10 | H6 | 119.5° | 120.0° |
| C8 | C7 | C6 | 119.6° | 120.1° |
| C8 | C7 | H3 | 120.2° | 119.9° |
| C7 | C8 | H4 | 119.8° | 119.9° |
| C10 | C11 | C6 | 117.8° | 119.6° |
| C10 | C11 | C12 | 118.2° | 120.2° |
| C11 | C10 | H6 | 119.5° | 120.1° |
| C7 | C6 | C11 | 120.9° | 119.8° |
| C7 | C6 | O | 119.5° | 120.1° |
| C6 | C7 | H3 | 120.2° | 120.0° |
| C6 | C11 | C12 | 124.0° | 120.2° |
| C11 | C6 | O | 119.6° | 120.1° |
| C11 | C12 | N | 122.0° | 127.1° |
| C11 | C12 | S | 122.3° | 127.0° |
| C6 | O | C3 | 123.3° | 118.0° |
| C5 | C4 | C3 | 119.3° | 119.9° |
| C4 | C5 | C | 120.4° | 120.1° |
| C5 | C4 | H1 | 120.4° | 120.0° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| C4 | C3 | O | 120.7° | 120.1° |
| C4 | C3 | C2 | 120.6° | 119.9° |
| C3 | C4 | H1 | 120.3° | 120.1° |
| C5 | C | C1 | 119.9° | 120.1° |
| C | C5 | H2 | 119.8° | 120.0° |
| C5 | C | H10 | 120.1° | 120.0° |
| C12 | N | N1 | 110.5° | 119.1° |
| N | C12 | S | 115.7° | 105.9° |
| N | N1 | C13 | 138.8° | 140.4° |
| N | N1 | C14 | 116.1° | 115.1° |
| C12 | S | C14 | 87.8° | 94.4° |
| O | C3 | C2 | 118.6° | 120.0° |
| C3 | C2 | C1 | 119.3° | 119.9° |
| C3 | C2 | H8 | 120.3° | 120.0° |
| C | C1 | C2 | 120.4° | 120.1° |
| C | C1 | H9 | 119.8° | 120.0° |
| C1 | C | H10 | 120.0° | 119.9° |
| C1 | C2 | H8 | 120.3° | 120.0° |
| C2 | C1 | H9 | 119.8° | 119.9° |
| C13 | N1 | C14 | 105.1° | 104.5° |
| N1 | C13 | N2 | 110.6° | 107.7° |
| N1 | C13 | H7 | 124.7° | 126.2° |
| N1 | C14 | S | 110.0° | 105.6° |
| N1 | C14 | N3 | 110.6° | 108.3° |
| S | C14 | N3 | 139.4° | 146.1° |
| C13 | N2 | N3 | 107.4° | 110.0° |
| N2 | C13 | H7 | 124.7° | 126.1° |
| C14 | N3 | N2 | 106.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H3 | 179.8° | 179.9° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.5° | 0.6° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C10 | C9 | C8 | H4 | 179.9° | 179.9° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.4° | 0.2° |
| C8 | C7 | C6 | O | 177.1° | 179.9° |
| C7 | C8 | C9 | H5 | 179.9° | 180.0° |
| C10 | C11 | C6 | C7 | 0.5° | 0.5° |
| C10 | C11 | C6 | C12 | 179.1° | 179.4° |
| C10 | C11 | C6 | O | 177.0° | 179.7° |
| C10 | C11 | C12 | N | 3.4° | 179.9° |
| C10 | C11 | C12 | S | 175.9° | 0.1° |
| C11 | C10 | C9 | H5 | 179.8° | 179.7° |
| C7 | C6 | C11 | O | 177.5° | 179.8° |
| C7 | C6 | C11 | C12 | 179.6° | 179.9° |
| C7 | C6 | O | C3 | 25.2° | 0.5° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C6 | C11 | C12 | N | 175.7° | 0.7° |
| C6 | C11 | C12 | S | 5.0° | 179.4° |
| C11 | C6 | O | C3 | 157.2° | 179.8° |
| C11 | C6 | C7 | H3 | 179.6° | 179.8° |
| C6 | C11 | C10 | H6 | 179.5° | 179.7° |
| C12 | C11 | C6 | O | 2.1° | 0.3° |
| C11 | C12 | N | S | 179.3° | 179.9° |
| C11 | C12 | N | N1 | 179.8° | 179.9° |
| C11 | C12 | S | C14 | 179.8° | 179.9° |
| C12 | C11 | C10 | H6 | 0.4° | 0.3° |
| C6 | O | C3 | C4 | 73.2° | 89.9° |
| C6 | O | C3 | C2 | 107.7° | 90.1° |
| O | C6 | C7 | H3 | 2.9° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | O | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C | C1 | 0.3° | 0.1° |
| C4 | C5 | C | H10 | 179.7° | 180.0° |
| C3 | C4 | C5 | C | 0.1° | 0.1° |
| C4 | C3 | O | C2 | 179.1° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H2 | 179.9° | 179.9° |
| C4 | C3 | C2 | H8 | 179.6° | 180.0° |
| C5 | C | C1 | H10 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.2° | 0.1° |
| C | C5 | C4 | H1 | 179.9° | 179.8° |
| C5 | C | C1 | H9 | 179.8° | 179.9° |
| C12 | N | N1 | C13 | 177.6° | 180.0° |
| C12 | N | N1 | C14 | 0.1° | 0.3° |
| N | C12 | S | C14 | 0.5° | 0.1° |
| N1 | N | C12 | S | 0.4° | 0.2° |
| N | N1 | C13 | C14 | 177.8° | 179.7° |
| N | N1 | C14 | S | 0.3° | 0.2° |
| N | N1 | C13 | N2 | 177.4° | 179.7° |
| N | N1 | C14 | N3 | 178.0° | 179.8° |
| N | N1 | C13 | H7 | 2.6° | 0.3° |
| C12 | S | C14 | N1 | 0.4° | 0.1° |
| C12 | S | C14 | N3 | 177.1° | 180.0° |
| O | C3 | C2 | C1 | 179.5° | 180.0° |
| O | C3 | C4 | H1 | 0.7° | 0.2° |
| O | C3 | C2 | H8 | 0.5° | 0.0° |
| C3 | C2 | C1 | C | 0.2° | 0.1° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C2 | C1 | H9 | 179.8° | 180.0° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C1 | C | C5 | H2 | 179.7° | 180.0° |
| C | C1 | C2 | H8 | 179.8° | 180.0° |
| C2 | C1 | C | H10 | 179.9° | 180.0° |
| C13 | N1 | C14 | S | 178.7° | 180.0° |
| N1 | C13 | N2 | H7 | 180.0° | 179.9° |
| C13 | N1 | C14 | N3 | 0.4° | 0.0° |
| N1 | C13 | N2 | N3 | 0.3° | 0.1° |
| N1 | C14 | S | N3 | 177.5° | 179.9° |
| C14 | N1 | C13 | N2 | 0.4° | 0.0° |
| N1 | C14 | N3 | N2 | 0.2° | 0.1° |
| C14 | N1 | C13 | H7 | 179.6° | 179.9° |
| S | C14 | N3 | N2 | 177.8° | 180.0° |
| C13 | N2 | N3 | C14 | 0.0° | 0.1° |
| N3 | N2 | C13 | H7 | 179.8° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H2 | C5 | C | H10 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 0.2° | 0.1° |
| H4 | C8 | C9 | H5 | 0.1° | 0.1° |
| H5 | C9 | C10 | H6 | 0.2° | 0.0° |
| H8 | C2 | C1 | H9 | 0.2° | 0.0° |
| H9 | C1 | C | H10 | 0.2° | 0.1° |
