6DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C2 | doub | 1.37Å | 1.42Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | S5 | sing | 1.78Å | 1.76Å | |
| C1 | C3 | sing | 1.46Å | 1.50Å | |
| S5 | C10 | sing | 1.79Å | 1.78Å | |
| C3 | O8 | doub | 1.22Å | 1.23Å | |
| C3 | N7 | sing | 1.31Å | 1.36Å | |
| C10 | N7 | doub | 1.33Å | 1.36Å | |
| C10 | C12 | sing | 1.48Å | 1.47Å | |
| C14 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | N16 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C11 | C6 | 119.4° | 120.0° |
| C11 | C9 | C4 | 120.3° | 121.4° |
| C11 | C9 | H6 | 119.8° | 119.3° |
| C9 | C11 | H7 | 120.3° | 120.0° |
| C11 | C6 | C2 | 120.6° | 118.9° |
| C11 | C6 | H2 | 119.7° | 120.5° |
| C6 | C11 | H7 | 120.3° | 120.0° |
| C9 | C4 | C1 | 120.8° | 119.8° |
| C9 | C4 | H1 | 119.6° | 120.1° |
| C4 | C9 | H6 | 119.8° | 119.3° |
| C6 | C2 | C1 | 120.5° | 122.1° |
| C6 | C2 | S5 | 117.1° | 123.3° |
| C2 | C6 | H2 | 119.7° | 120.6° |
| C4 | C1 | C2 | 118.4° | 117.8° |
| C4 | C1 | C3 | 119.1° | 121.7° |
| C1 | C4 | H1 | 119.6° | 120.1° |
| C1 | C2 | S5 | 122.5° | 114.7° |
| C2 | C1 | C3 | 122.5° | 120.5° |
| C2 | S5 | C10 | 103.6° | 112.5° |
| C1 | C3 | O8 | 122.3° | 114.5° |
| C1 | C3 | N7 | 119.2° | 130.9° |
| S5 | C10 | N7 | 120.3° | 114.4° |
| S5 | C10 | C12 | 119.3° | 122.8° |
| O8 | C3 | N7 | 118.4° | 114.5° |
| C3 | N7 | C10 | 130.6° | 127.0° |
| N7 | C10 | C12 | 120.4° | 122.8° |
| C10 | C12 | C14 | 122.0° | 120.6° |
| C10 | C12 | C13 | 120.8° | 120.6° |
| C12 | C14 | N16 | 122.4° | 120.6° |
| C14 | C12 | C13 | 117.2° | 118.9° |
| C12 | C14 | H8 | 118.8° | 119.7° |
| C14 | N16 | C17 | 119.3° | 121.9° |
| N16 | C14 | H8 | 118.8° | 119.7° |
| C12 | C13 | C15 | 120.3° | 118.3° |
| C12 | C13 | H3 | 119.9° | 120.9° |
| N16 | C17 | C15 | 122.0° | 121.1° |
| N16 | C17 | H5 | 119.0° | 119.4° |
| C13 | C15 | C17 | 118.8° | 119.3° |
| C15 | C13 | H3 | 119.9° | 120.9° |
| C13 | C15 | H4 | 120.6° | 120.3° |
| C17 | C15 | H4 | 120.6° | 120.3° |
| C15 | C17 | H5 | 119.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C11 | C6 | H7 | 180.0° | 179.4° |
| C11 | C9 | C4 | H6 | 180.0° | 180.0° |
| C9 | C11 | C6 | C2 | 0.0° | 0.8° |
| C11 | C9 | C4 | C1 | 0.1° | 0.0° |
| C11 | C9 | C4 | H1 | 180.0° | 179.7° |
| C9 | C11 | C6 | H2 | 180.0° | 179.7° |
| C6 | C11 | C9 | C4 | 0.1° | 0.6° |
| C11 | C6 | C2 | H2 | 180.0° | 179.5° |
| C11 | C6 | C2 | C1 | 0.3° | 0.5° |
| C11 | C6 | C2 | S5 | 179.5° | 179.4° |
| C6 | C11 | C9 | H6 | 179.9° | 179.4° |
| C9 | C4 | C1 | H1 | 180.0° | 179.8° |
| C9 | C4 | C1 | C2 | 0.2° | 0.3° |
| C9 | C4 | C1 | C3 | 180.0° | 179.7° |
| C4 | C9 | C11 | H7 | 179.9° | 180.0° |
| C6 | C2 | C1 | C4 | 0.4° | 0.0° |
| C6 | C2 | C1 | S5 | 179.9° | 180.0° |
| C6 | C2 | C1 | C3 | 179.8° | 180.0° |
| C6 | C2 | S5 | C10 | 172.2° | 180.0° |
| C2 | C6 | C11 | H7 | 179.9° | 179.8° |
| C4 | C1 | C2 | C3 | 179.8° | 180.0° |
| C4 | C1 | C2 | S5 | 179.5° | 180.0° |
| C4 | C1 | C3 | O8 | 7.2° | 0.0° |
| C4 | C1 | C3 | N7 | 170.2° | 180.0° |
| C1 | C4 | C9 | H6 | 179.9° | 180.0° |
| C1 | C2 | S5 | C10 | 7.7° | 0.0° |
| C2 | C1 | C3 | O8 | 173.0° | 180.0° |
| C2 | C1 | C3 | N7 | 9.6° | 0.0° |
| C2 | C1 | C4 | H1 | 179.8° | 179.9° |
| C1 | C2 | C6 | H2 | 179.7° | 180.0° |
| S5 | C2 | C1 | C3 | 0.3° | 0.0° |
| C2 | S5 | C10 | N7 | 8.6° | 0.0° |
| C2 | S5 | C10 | C12 | 169.7° | 180.0° |
| S5 | C2 | C6 | H2 | 0.4° | 0.0° |
| C1 | C3 | O8 | N7 | 177.5° | 180.0° |
| C1 | C3 | N7 | C10 | 9.1° | 0.0° |
| C3 | C1 | C4 | H1 | 0.0° | 0.1° |
| S5 | C10 | N7 | C3 | 1.0° | 0.0° |
| S5 | C10 | N7 | C12 | 178.3° | 180.0° |
| S5 | C10 | C12 | C14 | 30.0° | 0.0° |
| S5 | C10 | C12 | C13 | 149.1° | 179.9° |
| O8 | C3 | N7 | C10 | 173.3° | 179.9° |
| C3 | N7 | C10 | C12 | 177.3° | 180.0° |
| N7 | C10 | C12 | C14 | 151.7° | 180.0° |
| N7 | C10 | C12 | C13 | 29.2° | 0.0° |
| C10 | C12 | C14 | C13 | 179.1° | 180.0° |
| C10 | C12 | C14 | N16 | 179.2° | 179.6° |
| C10 | C12 | C13 | C15 | 179.2° | 179.9° |
| C10 | C12 | C13 | H3 | 0.9° | 0.3° |
| C10 | C12 | C14 | H8 | 0.9° | 0.0° |
| C12 | C14 | N16 | H8 | 180.0° | 179.5° |
| C12 | C14 | N16 | C17 | 0.0° | 0.8° |
| C14 | C12 | C13 | C15 | 0.1° | 0.0° |
| C14 | C12 | C13 | H3 | 179.9° | 179.7° |
| N16 | C14 | C12 | C13 | 0.1° | 0.5° |
| C14 | N16 | C17 | C15 | 0.0° | 0.5° |
| C14 | N16 | C17 | H5 | 180.0° | 179.5° |
| C12 | C13 | C15 | H3 | 180.0° | 179.7° |
| C12 | C13 | C15 | C17 | 0.0° | 0.2° |
| C12 | C13 | C15 | H4 | 180.0° | 179.7° |
| C13 | C12 | C14 | H8 | 179.9° | 180.0° |
| N16 | C17 | C15 | C13 | 0.0° | 0.0° |
| N16 | C17 | C15 | H5 | 180.0° | 180.0° |
| N16 | C17 | C15 | H4 | 180.0° | 180.0° |
| C17 | N16 | C14 | H8 | 180.0° | 179.7° |
| C13 | C15 | C17 | H4 | 180.0° | 180.0° |
| C13 | C15 | C17 | H5 | 180.0° | 180.0° |
| C17 | C15 | C13 | H3 | 180.0° | 179.9° |
| H1 | C4 | C9 | H6 | 0.0° | 0.2° |
| H2 | C6 | C11 | H7 | 0.0° | 0.3° |
| H3 | C13 | C15 | H4 | 0.0° | 0.0° |
| H4 | C15 | C17 | H5 | 0.0° | 0.0° |
| H6 | C9 | C11 | H7 | 0.1° | 0.0° |
