J9F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.36Å | |
| C02 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.48Å | |
| N09 | C08 | doub | 1.29Å | 1.29Å | |
| N09 | C10 | sing | 1.45Å | 1.49Å | |
| C08 | S15 | sing | 1.77Å | 1.75Å | |
| C10 | C14 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C14 | S15 | sing | 1.82Å | 1.80Å | |
| C11 | O13 | doub | 1.21Å | 1.22Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | O1 | sing | 1.34Å | 1.67Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 120.5° | 120.1° |
| C03 | C04 | C05 | 119.9° | 120.4° |
| C04 | C03 | H2 | 119.8° | 119.9° |
| C03 | C04 | H3 | 120.1° | 119.8° |
| C03 | C02 | O01 | 119.4° | 120.1° |
| C03 | C02 | C07 | 120.1° | 119.7° |
| C02 | C03 | H2 | 119.7° | 120.0° |
| C04 | C05 | C06 | 119.9° | 120.2° |
| C05 | C04 | H3 | 120.0° | 119.8° |
| C04 | C05 | H4 | 120.1° | 119.9° |
| O01 | C02 | C07 | 120.5° | 120.2° |
| C02 | O01 | H9 | 109.5° | 114.0° |
| C02 | C07 | C06 | 119.1° | 119.7° |
| C02 | C07 | C08 | 120.4° | 120.2° |
| C05 | C06 | C07 | 120.5° | 119.9° |
| C06 | C05 | H4 | 120.1° | 119.8° |
| C05 | C06 | H5 | 119.8° | 120.1° |
| C06 | C07 | C08 | 120.4° | 120.2° |
| C07 | C06 | H5 | 119.8° | 120.0° |
| C07 | C08 | N09 | 122.2° | 125.0° |
| C07 | C08 | S15 | 114.6° | 125.0° |
| C08 | N09 | C10 | 116.5° | 119.8° |
| N09 | C08 | S15 | 111.8° | 110.0° |
| N09 | C10 | C14 | 107.6° | 111.2° |
| N09 | C10 | C11 | 116.2° | 109.1° |
| N09 | C10 | H6 | 108.5° | 109.1° |
| C08 | S15 | C14 | 91.8° | 95.7° |
| C14 | C10 | C11 | 108.4° | 109.1° |
| C10 | C14 | S15 | 105.1° | 103.3° |
| C14 | C10 | H6 | 108.0° | 109.1° |
| C10 | C14 | H7 | 110.5° | 110.7° |
| C10 | C14 | H8 | 110.6° | 110.7° |
| C10 | C11 | O13 | 123.6° | 120.0° |
| C11 | C10 | H6 | 108.0° | 109.1° |
| C10 | C11 | O1 | 118.9° | 120.0° |
| S15 | C14 | H7 | 110.5° | 110.8° |
| S15 | C14 | H8 | 110.5° | 110.4° |
| O13 | C11 | O1 | 117.4° | 120.0° |
| H7 | C14 | H8 | 109.5° | 110.8° |
| C11 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.3° | 180.0° |
| C04 | C03 | C02 | C07 | 0.0° | 0.3° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C03 | C04 | C05 | H4 | 179.1° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C03 | C02 | O01 | C07 | 179.2° | 179.7° |
| C03 | C02 | C07 | C06 | 0.5° | 0.5° |
| C03 | C02 | C07 | C08 | 176.1° | 179.7° |
| C03 | C02 | O01 | H9 | 180.0° | 89.7° |
| C02 | C03 | C04 | H3 | 179.3° | 180.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.2° |
| C05 | C04 | C03 | H2 | 179.2° | 179.9° |
| C04 | C05 | C06 | H5 | 179.6° | 180.0° |
| O01 | C02 | C07 | C06 | 178.7° | 179.7° |
| O01 | C02 | C07 | C08 | 4.7° | 0.0° |
| O01 | C02 | C03 | H2 | 0.7° | 0.1° |
| C02 | C07 | C06 | C05 | 0.3° | 0.5° |
| C02 | C07 | C06 | C08 | 176.6° | 179.8° |
| C02 | C07 | C08 | N09 | 27.8° | 0.3° |
| C02 | C07 | C08 | S15 | 112.5° | 180.0° |
| C07 | C02 | O01 | H9 | 0.8° | 90.0° |
| C07 | C02 | C03 | H2 | 180.0° | 179.8° |
| C02 | C07 | C06 | H5 | 179.7° | 179.7° |
| C05 | C06 | C07 | H5 | 180.0° | 179.8° |
| C05 | C06 | C07 | C08 | 176.3° | 179.8° |
| C06 | C05 | C04 | H3 | 179.1° | 180.0° |
| C06 | C07 | C08 | N09 | 148.8° | 179.4° |
| C06 | C07 | C08 | S15 | 70.9° | 0.2° |
| C07 | C06 | C05 | H4 | 179.6° | 179.7° |
| C07 | C08 | N09 | S15 | 141.3° | 179.7° |
| C07 | C08 | N09 | C10 | 124.2° | 180.0° |
| C07 | C08 | S15 | C14 | 120.0° | 179.9° |
| C08 | C07 | C06 | H5 | 3.7° | 0.0° |
| C08 | N09 | C10 | C14 | 1.6° | 0.1° |
| C08 | N09 | C10 | C11 | 120.0° | 120.5° |
| N09 | C08 | S15 | C14 | 24.5° | 0.4° |
| C08 | N09 | C10 | H6 | 118.2° | 120.4° |
| C10 | N09 | C08 | S15 | 17.1° | 0.3° |
| N09 | C10 | C14 | C11 | 126.3° | 120.5° |
| N09 | C10 | C14 | H6 | 116.9° | 120.5° |
| N09 | C10 | C11 | H6 | 122.1° | 119.2° |
| N09 | C10 | C14 | S15 | 18.3° | 0.2° |
| N09 | C10 | C11 | O13 | 22.4° | 18.5° |
| N09 | C10 | C14 | H7 | 101.0° | 118.4° |
| N09 | C10 | C14 | H8 | 137.6° | 118.4° |
| N09 | C10 | C11 | O1 | 160.1° | 161.5° |
| C08 | S15 | C14 | C10 | 23.5° | 0.3° |
| C08 | S15 | C14 | H7 | 95.8° | 118.2° |
| C08 | S15 | C14 | H8 | 142.8° | 118.7° |
| C14 | C10 | C11 | H6 | 116.7° | 119.1° |
| C10 | C14 | S15 | H7 | 119.3° | 118.5° |
| C10 | C14 | S15 | H8 | 119.3° | 118.3° |
| C14 | C10 | C11 | O13 | 98.8° | 103.2° |
| C10 | C14 | H7 | H8 | 122.0° | 123.1° |
| C14 | C10 | C11 | O1 | 78.7° | 76.8° |
| C11 | C10 | C14 | S15 | 108.1° | 120.2° |
| C10 | C11 | O13 | O1 | 177.5° | 180.0° |
| C11 | C10 | C14 | H7 | 132.6° | 121.1° |
| C11 | C10 | C14 | H8 | 11.3° | 2.1° |
| C10 | C11 | O1 | H1 | 177.6° | 180.0° |
| S15 | C14 | C10 | H6 | 135.2° | 120.7° |
| S15 | C14 | H7 | H8 | 122.0° | 122.9° |
| O13 | C11 | C10 | H6 | 144.5° | 137.7° |
| O13 | C11 | O1 | H1 | 0.0° | 0.0° |
| H2 | C03 | C04 | H3 | 0.7° | 0.1° |
| H3 | C04 | C05 | H4 | 0.9° | 0.0° |
| H4 | C05 | C06 | H5 | 0.4° | 0.1° |
| H6 | C10 | C14 | H7 | 15.9° | 2.0° |
| H6 | C10 | C14 | H8 | 105.5° | 121.2° |
| H6 | C10 | C11 | O1 | 38.0° | 42.3° |
