6JG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.47Å | |
| C8 | O1 | sing | 1.36Å | 1.40Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C14 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | C15 | sing | 1.33Å | 1.40Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.76Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.42Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.36Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| S | C19 | sing | 1.76Å | 1.74Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.2° | 120.3° |
| C11 | C10 | C9 | 120.3° | 120.3° |
| C11 | C10 | H5 | 119.8° | 119.8° |
| C10 | C11 | H6 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.9° | 119.9° |
| C12 | C11 | H6 | 119.9° | 119.8° |
| C11 | C12 | H7 | 119.6° | 120.0° |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C10 | C9 | H4 | 120.2° | 119.9° |
| C9 | C10 | H5 | 119.8° | 119.8° |
| C12 | C13 | C8 | 118.1° | 119.7° |
| C12 | C13 | C14 | 117.5° | 120.1° |
| C13 | C12 | H7 | 119.6° | 120.1° |
| C9 | C8 | C13 | 120.8° | 119.7° |
| C9 | C8 | O1 | 120.2° | 120.1° |
| C8 | C9 | H4 | 120.2° | 120.0° |
| C8 | C13 | C14 | 124.4° | 120.2° |
| C13 | C8 | O1 | 119.0° | 120.2° |
| C13 | C14 | N1 | 122.8° | 124.9° |
| C13 | C14 | S | 121.8° | 124.8° |
| C8 | O1 | C5 | 123.2° | 118.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | H12 | 119.8° | 120.1° |
| C4 | C5 | O1 | 120.7° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C3 | C2 | N | 118.9° | 120.0° |
| C3 | C2 | C7 | 119.3° | 120.0° |
| C2 | C3 | H12 | 119.8° | 120.0° |
| C14 | N1 | C15 | 111.0° | 118.0° |
| N1 | C14 | S | 115.4° | 110.2° |
| N1 | C15 | C16 | 125.6° | 129.9° |
| N1 | C15 | C19 | 114.9° | 113.1° |
| C14 | S | C19 | 89.2° | 90.3° |
| O1 | C5 | C6 | 119.1° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C5 | C6 | H2 | 120.1° | 119.9° |
| N | C2 | C7 | 121.7° | 120.0° |
| C2 | N | C1 | 128.8° | 120.0° |
| C2 | N | H11 | 115.6° | 120.0° |
| C2 | C7 | C6 | 120.4° | 120.0° |
| C2 | C7 | H3 | 119.8° | 120.0° |
| N | C1 | O | 123.0° | 120.0° |
| N | C1 | C | 115.0° | 120.0° |
| C1 | N | H11 | 115.6° | 120.0° |
| O | C1 | C | 122.0° | 120.0° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C16 | C15 | C19 | 119.4° | 117.0° |
| C15 | C16 | C17 | 118.7° | 119.4° |
| C15 | C16 | H15 | 120.7° | 120.3° |
| C15 | C19 | S | 109.5° | 108.3° |
| C15 | C19 | C18 | 116.6° | 119.5° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| C6 | C7 | H3 | 119.8° | 120.0° |
| C16 | C17 | N2 | 123.9° | 121.7° |
| C16 | C17 | H14 | 118.1° | 119.1° |
| C17 | C16 | H15 | 120.7° | 120.3° |
| S | C19 | C18 | 133.9° | 132.1° |
| C19 | C18 | N2 | 124.1° | 120.5° |
| C19 | C18 | H13 | 117.9° | 119.7° |
| C17 | N2 | C18 | 117.3° | 121.8° |
| N2 | C17 | H14 | 118.1° | 119.2° |
| N2 | C18 | H13 | 117.9° | 119.8° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C9 | C8 | 0.9° | 0.0° |
| C11 | C10 | C9 | H4 | 179.1° | 180.0° |
| C10 | C11 | C12 | H7 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 1.4° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 179.8° |
| C11 | C12 | C13 | C8 | 1.8° | 0.6° |
| C11 | C12 | C13 | C14 | 176.7° | 180.0° |
| C12 | C11 | C10 | H5 | 178.6° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 1.0° | 0.3° |
| C10 | C9 | C8 | O1 | 177.0° | 180.0° |
| C9 | C10 | C11 | H6 | 178.6° | 179.9° |
| C12 | C13 | C8 | C9 | 2.3° | 0.5° |
| C12 | C13 | C8 | C14 | 178.4° | 179.5° |
| C12 | C13 | C8 | O1 | 175.7° | 179.7° |
| C12 | C13 | C14 | N1 | 1.0° | 0.0° |
| C12 | C13 | C14 | S | 178.2° | 180.0° |
| C13 | C12 | C11 | H6 | 179.9° | 179.8° |
| C9 | C8 | C13 | O1 | 178.0° | 179.8° |
| C9 | C8 | C13 | C14 | 176.1° | 180.0° |
| C9 | C8 | O1 | C5 | 1.0° | 5.3° |
| C8 | C9 | C10 | H5 | 179.1° | 180.0° |
| C8 | C13 | C14 | N1 | 179.4° | 179.5° |
| C8 | C13 | C14 | S | 0.2° | 0.5° |
| C13 | C8 | O1 | C5 | 177.0° | 174.9° |
| C13 | C8 | C9 | H4 | 179.0° | 179.7° |
| C8 | C13 | C12 | H7 | 178.2° | 179.7° |
| C14 | C13 | C8 | O1 | 5.9° | 0.2° |
| C13 | C14 | N1 | S | 179.2° | 180.0° |
| C13 | C14 | N1 | C15 | 178.8° | 179.9° |
| C13 | C14 | S | C19 | 178.7° | 180.0° |
| C14 | C13 | C12 | H7 | 3.3° | 0.2° |
| C8 | O1 | C5 | C4 | 78.3° | 65.8° |
| C8 | O1 | C5 | C6 | 103.2° | 114.2° |
| O1 | C8 | C9 | H4 | 3.0° | 0.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | N | 178.5° | 180.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.1° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | O1 | C6 | 178.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | H12 | 179.7° | 180.0° |
| C3 | C2 | N | C7 | 178.7° | 179.9° |
| C3 | C2 | N | C1 | 133.5° | 153.9° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C2 | C7 | H3 | 179.9° | 179.9° |
| C3 | C2 | N | H11 | 46.5° | 26.1° |
| C14 | N1 | C15 | C16 | 179.1° | 180.0° |
| C14 | N1 | C15 | C19 | 0.1° | 0.0° |
| N1 | C14 | S | C19 | 0.6° | 0.1° |
| C15 | N1 | C14 | S | 0.5° | 0.1° |
| N1 | C15 | C16 | C19 | 179.2° | 180.0° |
| N1 | C15 | C16 | C17 | 178.1° | 179.9° |
| N1 | C15 | C19 | S | 0.3° | 0.0° |
| N1 | C15 | C19 | C18 | 178.8° | 179.9° |
| N1 | C15 | C16 | H15 | 1.9° | 0.1° |
| C14 | S | C19 | C15 | 0.5° | 0.0° |
| C14 | S | C19 | C18 | 178.4° | 179.9° |
| O1 | C5 | C6 | C7 | 178.3° | 180.0° |
| O1 | C5 | C4 | H1 | 1.4° | 0.3° |
| O1 | C5 | C6 | H2 | 1.7° | 0.1° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C2 | N | C1 | H11 | 180.0° | 180.0° |
| C2 | N | C1 | O | 2.3° | 5.9° |
| C2 | N | C1 | C | 177.9° | 174.1° |
| N | C2 | C7 | C6 | 178.8° | 180.0° |
| N | C2 | C7 | H3 | 1.2° | 0.1° |
| N | C2 | C3 | H12 | 1.5° | 0.1° |
| C7 | C2 | N | C1 | 47.9° | 26.2° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C2 | N | H11 | 132.2° | 153.8° |
| C7 | C2 | C3 | H12 | 179.8° | 180.0° |
| N | C1 | O | C | 179.7° | 179.9° |
| N | C1 | C | H8 | 179.8° | 179.9° |
| N | C1 | C | H9 | 59.8° | 60.0° |
| N | C1 | C | H10 | 60.2° | 59.9° |
| O | C1 | C | H8 | 0.0° | 0.0° |
| O | C1 | C | H9 | 120.0° | 120.1° |
| O | C1 | C | H10 | 120.0° | 120.0° |
| O | C1 | N | H11 | 177.7° | 174.1° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | N | H11 | 2.0° | 6.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C19 | S | 179.6° | 179.9° |
| C16 | C15 | C19 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | N2 | 0.9° | 0.2° |
| C15 | C16 | C17 | H14 | 179.0° | 180.0° |
| C19 | C15 | C16 | C17 | 1.1° | 0.1° |
| C15 | C19 | S | C18 | 178.9° | 179.9° |
| C15 | C19 | C18 | N2 | 0.3° | 0.1° |
| C15 | C19 | C18 | H13 | 179.7° | 180.0° |
| C19 | C15 | C16 | H15 | 178.9° | 180.0° |
| C16 | C17 | N2 | H14 | 180.0° | 179.8° |
| C16 | C17 | N2 | C18 | 0.1° | 0.2° |
| S | C19 | C18 | N2 | 178.5° | 179.9° |
| S | C19 | C18 | H13 | 1.5° | 0.2° |
| C19 | C18 | N2 | C17 | 0.5° | 0.1° |
| C19 | C18 | N2 | H13 | 180.0° | 179.9° |
| C17 | N2 | C18 | H13 | 179.5° | 180.0° |
| N2 | C17 | C16 | H15 | 179.0° | 179.9° |
| C18 | N2 | C17 | H14 | 179.9° | 180.0° |
| H1 | C4 | C3 | H12 | 0.3° | 0.3° |
| H2 | C6 | C7 | H3 | 0.3° | 0.0° |
| H4 | C9 | C10 | H5 | 0.9° | 0.0° |
| H5 | C10 | C11 | H6 | 1.4° | 0.1° |
| H6 | C11 | C12 | H7 | 0.1° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H14 | C17 | C16 | H15 | 1.0° | 0.1° |
