9JK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C02 | sing | 1.41Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.50Å | |
| N10 | C08 | sing | 1.35Å | 1.40Å | |
| N10 | C11 | sing | 1.40Å | 1.42Å | |
| C02 | S01 | sing | 1.76Å | 1.77Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | O09 | doub | 1.22Å | 1.25Å | |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| S01 | H5 | sing | 1.35Å | 1.30Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 118.3° | 120.4° |
| C05 | C04 | C03 | 118.8° | 120.5° |
| C05 | C04 | H7 | 120.6° | 119.8° |
| C04 | C05 | H8 | 120.8° | 119.9° |
| C05 | C06 | C07 | 123.8° | 119.9° |
| C06 | C05 | H8 | 120.9° | 119.8° |
| C05 | C06 | H9 | 118.1° | 120.1° |
| C04 | C03 | C02 | 122.5° | 120.0° |
| C04 | C03 | H6 | 118.7° | 120.0° |
| C03 | C04 | H7 | 120.6° | 119.8° |
| C06 | C07 | C02 | 116.4° | 119.6° |
| C06 | C07 | C08 | 118.1° | 120.2° |
| C07 | C06 | H9 | 118.1° | 120.0° |
| C03 | C02 | C07 | 120.1° | 119.6° |
| C03 | C02 | S01 | 118.9° | 120.2° |
| C02 | C03 | H6 | 118.7° | 119.9° |
| C02 | C07 | C08 | 125.3° | 120.2° |
| C07 | C02 | S01 | 121.0° | 120.2° |
| C07 | C08 | N10 | 124.8° | 120.0° |
| C07 | C08 | O09 | 118.6° | 120.0° |
| C08 | N10 | C11 | 132.3° | 120.0° |
| N10 | C08 | O09 | 116.6° | 120.0° |
| C08 | N10 | H10 | 113.8° | 120.0° |
| N10 | C11 | C12 | 118.9° | 120.0° |
| N10 | C11 | C16 | 123.9° | 120.1° |
| C11 | N10 | H10 | 113.8° | 120.0° |
| C02 | S01 | H5 | 102.0° | 103.0° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C12 | C11 | C16 | 117.1° | 119.9° |
| C11 | C12 | H1 | 119.5° | 120.1° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H1 | 119.5° | 120.0° |
| C12 | C13 | H2 | 119.8° | 120.0° |
| C11 | C16 | C15 | 122.1° | 119.9° |
| C11 | C16 | H11 | 118.9° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.2° |
| C14 | C13 | H2 | 119.9° | 120.0° |
| C13 | C14 | H3 | 120.3° | 119.9° |
| C16 | C15 | C14 | 120.0° | 120.1° |
| C16 | C15 | H4 | 120.0° | 119.9° |
| C15 | C16 | H11 | 118.9° | 120.1° |
| C15 | C14 | H3 | 120.3° | 119.9° |
| C14 | C15 | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.2° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H6 | 179.8° | 180.0° |
| C04 | C05 | C06 | H9 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C05 | C06 | C07 | H9 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 1.7° | 0.5° |
| C05 | C06 | C07 | C08 | 179.0° | 180.0° |
| C06 | C05 | C04 | H7 | 179.8° | 180.0° |
| C04 | C03 | C02 | H6 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 1.3° | 0.3° |
| C04 | C03 | C02 | S01 | 179.9° | 180.0° |
| C03 | C04 | C05 | H8 | 179.8° | 180.0° |
| C06 | C07 | C02 | C03 | 1.9° | 0.5° |
| C06 | C07 | C02 | C08 | 177.1° | 179.5° |
| C06 | C07 | C08 | N10 | 28.0° | 0.0° |
| C06 | C07 | C02 | S01 | 179.2° | 179.8° |
| C06 | C07 | C08 | O09 | 150.8° | 180.0° |
| C07 | C06 | C05 | H8 | 179.4° | 179.8° |
| C03 | C02 | C07 | S01 | 178.8° | 179.7° |
| C03 | C02 | C07 | C08 | 179.1° | 180.0° |
| C03 | C02 | S01 | H5 | 169.3° | 90.0° |
| C02 | C03 | C04 | H7 | 179.8° | 180.0° |
| C02 | C07 | C08 | N10 | 154.9° | 179.5° |
| C02 | C07 | C08 | O09 | 26.3° | 0.5° |
| C07 | C02 | S01 | H5 | 11.9° | 90.3° |
| C07 | C02 | C03 | H6 | 178.7° | 179.8° |
| C02 | C07 | C06 | H9 | 178.4° | 179.7° |
| C07 | C08 | N10 | O09 | 178.8° | 180.0° |
| C07 | C08 | N10 | C11 | 176.2° | 175.3° |
| C08 | C07 | C02 | S01 | 2.1° | 0.3° |
| C08 | C07 | C06 | H9 | 1.0° | 0.2° |
| C07 | C08 | N10 | H10 | 3.8° | 4.6° |
| C08 | N10 | C11 | H10 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 157.1° | 35.4° |
| C08 | N10 | C11 | C16 | 27.7° | 144.9° |
| N10 | C11 | C12 | C16 | 175.5° | 179.8° |
| N10 | C11 | C12 | C13 | 177.8° | 179.7° |
| C11 | N10 | C08 | O09 | 2.6° | 4.7° |
| N10 | C11 | C16 | C15 | 177.6° | 179.7° |
| N10 | C11 | C12 | H1 | 2.2° | 0.2° |
| N10 | C11 | C16 | H11 | 2.4° | 0.3° |
| S01 | C02 | C03 | H6 | 0.2° | 0.1° |
| C11 | C12 | C13 | H1 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.3° | 0.0° |
| C12 | C11 | C16 | C15 | 2.3° | 0.1° |
| C11 | C12 | C13 | H2 | 178.6° | 180.0° |
| C12 | C11 | N10 | H10 | 22.9° | 144.7° |
| C12 | C11 | C16 | H11 | 177.7° | 180.0° |
| C13 | C12 | C11 | C16 | 2.3° | 0.1° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H3 | 179.7° | 180.0° |
| O09 | C08 | N10 | H10 | 177.4° | 175.4° |
| C11 | C16 | C15 | H11 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 1.4° | 0.1° |
| C16 | C11 | C12 | H1 | 177.7° | 180.0° |
| C11 | C16 | C15 | H4 | 178.6° | 179.9° |
| C16 | C11 | N10 | H10 | 152.3° | 35.1° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 178.7° | 179.9° |
| C13 | C14 | C15 | H4 | 179.6° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | H3 | 179.7° | 180.0° |
| C15 | C14 | C13 | H2 | 179.6° | 180.0° |
| C14 | C15 | C16 | H11 | 178.6° | 180.0° |
| H1 | C12 | C13 | H2 | 1.4° | 0.0° |
| H2 | C13 | C14 | H3 | 0.3° | 0.0° |
| H3 | C14 | C15 | H4 | 0.3° | 0.0° |
| H4 | C15 | C16 | H11 | 1.4° | 0.0° |
| H6 | C03 | C04 | H7 | 0.2° | 0.0° |
| H7 | C04 | C05 | H8 | 0.1° | 0.0° |
| H8 | C05 | C06 | H9 | 0.6° | 0.1° |
