JKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S04 | C05 | sing | 1.76Å | 1.63Å | Aromatic |
| S04 | C03 | sing | 1.76Å | 1.61Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.31Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.33Å | Aromatic |
| C05 | C01 | doub | 1.33Å | 1.33Å | Aromatic |
| O15 | C12 | sing | 1.36Å | 1.30Å | |
| N07 | C06 | sing | 1.47Å | 1.55Å | |
| N07 | C08 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C03 | C06 | sing | 1.51Å | 1.49Å | |
| C03 | C02 | doub | 1.33Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.47Å | |
| C09 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 1.01Å | 1.00Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | S04 | C03 | 94.3° | 91.0° |
| S04 | C05 | C01 | 110.6° | 109.6° |
| S04 | C05 | H051 | 124.7° | 125.2° |
| S04 | C03 | C06 | 124.5° | 125.2° |
| S04 | C03 | C02 | 110.5° | 109.6° |
| C14 | C13 | C12 | 119.4° | 120.0° |
| C13 | C14 | C09 | 123.9° | 120.0° |
| C14 | C13 | H131 | 120.3° | 120.0° |
| C13 | C14 | H141 | 118.1° | 120.0° |
| C13 | C12 | O15 | 120.4° | 120.1° |
| C13 | C12 | C11 | 117.8° | 119.9° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| C14 | C09 | C08 | 122.9° | 119.9° |
| C14 | C09 | C10 | 116.3° | 120.2° |
| C09 | C14 | H141 | 118.0° | 120.0° |
| C05 | C01 | C02 | 111.7° | 114.9° |
| C05 | C01 | H011 | 124.2° | 122.5° |
| C01 | C05 | H051 | 124.7° | 125.2° |
| O15 | C12 | C11 | 121.6° | 120.1° |
| C12 | O15 | H151 | 109.5° | 114.0° |
| C06 | N07 | C08 | 113.5° | 111.0° |
| N07 | C06 | C03 | 113.4° | 109.5° |
| N07 | C06 | H062 | 108.5° | 109.5° |
| N07 | C06 | H061 | 108.5° | 109.5° |
| C06 | N07 | H071 | 108.5° | 111.0° |
| N07 | C08 | C09 | 112.5° | 109.5° |
| C08 | N07 | H071 | 108.5° | 111.0° |
| N07 | C08 | H081 | 108.7° | 109.5° |
| N07 | C08 | H082 | 108.7° | 109.5° |
| C12 | C11 | C10 | 119.6° | 119.9° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C06 | C03 | C02 | 125.0° | 125.2° |
| C03 | C06 | H062 | 108.5° | 109.4° |
| C03 | C06 | H061 | 108.5° | 109.5° |
| C03 | C02 | C01 | 112.8° | 114.9° |
| C03 | C02 | H021 | 123.6° | 122.6° |
| C08 | C09 | C10 | 120.8° | 119.9° |
| C09 | C08 | H081 | 108.7° | 109.5° |
| C09 | C08 | H082 | 108.7° | 109.5° |
| C09 | C10 | C11 | 122.9° | 120.1° |
| C09 | C10 | H101 | 118.6° | 120.0° |
| C02 | C01 | H011 | 124.1° | 122.6° |
| C01 | C02 | H021 | 123.6° | 122.5° |
| C11 | C10 | H101 | 118.6° | 119.9° |
| C10 | C11 | H111 | 120.2° | 120.1° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S04 | C05 | C01 | H051 | 180.0° | 179.8° |
| C05 | S04 | C03 | C06 | 178.5° | 179.9° |
| C05 | S04 | C03 | C02 | 0.1° | 0.2° |
| S04 | C05 | C01 | C02 | 2.2° | 0.3° |
| S04 | C05 | C01 | H011 | 177.8° | 180.0° |
| C03 | S04 | C05 | C01 | 1.3° | 0.3° |
| S04 | C03 | C06 | N07 | 80.8° | 90.0° |
| S04 | C03 | C06 | C02 | 178.2° | 179.9° |
| S04 | C03 | C02 | C01 | 1.4° | 0.0° |
| S04 | C03 | C02 | H021 | 178.7° | 180.0° |
| C03 | S04 | C05 | H051 | 178.8° | 179.9° |
| S04 | C03 | C06 | H062 | 158.6° | 29.9° |
| S04 | C03 | C06 | H061 | 39.8° | 149.9° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C14 | C09 | H141 | 180.0° | 179.8° |
| C14 | C13 | C12 | O15 | 178.9° | 180.0° |
| C14 | C13 | C12 | C11 | 2.8° | 0.3° |
| C13 | C14 | C09 | C08 | 179.6° | 180.0° |
| C13 | C14 | C09 | C10 | 2.6° | 0.0° |
| C12 | C13 | C14 | C09 | 0.2° | 0.3° |
| C13 | C12 | O15 | C11 | 175.9° | 179.7° |
| C13 | C12 | C11 | C10 | 2.5° | 0.0° |
| C13 | C12 | C11 | H111 | 177.5° | 180.0° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C12 | O15 | H151 | 180.0° | 90.1° |
| C14 | C09 | C08 | N07 | 105.2° | 90.0° |
| C14 | C09 | C08 | C10 | 176.9° | 180.0° |
| C14 | C09 | C10 | C11 | 2.9° | 0.3° |
| C14 | C09 | C10 | H101 | 177.1° | 180.0° |
| C09 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C09 | C08 | H081 | 15.2° | 150.0° |
| C14 | C09 | C08 | H082 | 134.3° | 30.0° |
| C05 | C01 | C02 | C03 | 2.3° | 0.2° |
| C05 | C01 | C02 | H011 | 180.0° | 179.7° |
| C05 | C01 | C02 | H021 | 177.7° | 179.8° |
| O15 | C12 | C11 | C10 | 178.6° | 179.7° |
| O15 | C12 | C13 | H131 | 1.1° | 0.3° |
| O15 | C12 | C11 | H111 | 1.4° | 0.3° |
| C06 | N07 | C08 | H071 | 120.6° | 124.0° |
| N07 | C06 | C03 | H062 | 120.6° | 120.0° |
| N07 | C06 | C03 | H061 | 120.6° | 120.0° |
| N07 | C06 | C03 | C02 | 97.4° | 90.0° |
| C06 | N07 | C08 | C09 | 176.9° | 180.0° |
| N07 | C06 | H062 | H061 | 118.2° | 120.0° |
| C06 | N07 | C08 | H081 | 62.7° | 60.0° |
| C06 | N07 | C08 | H082 | 56.4° | 60.0° |
| C08 | N07 | C06 | C03 | 169.7° | 180.0° |
| N07 | C08 | C09 | H081 | 120.4° | 120.0° |
| N07 | C08 | C09 | H082 | 120.5° | 120.0° |
| N07 | C08 | C09 | C10 | 71.7° | 90.0° |
| C08 | N07 | C06 | H062 | 49.2° | 60.0° |
| C08 | N07 | C06 | H061 | 69.7° | 60.0° |
| N07 | C08 | H081 | H082 | 118.6° | 120.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C11 | C12 | C13 | H131 | 177.2° | 180.0° |
| C11 | C12 | O15 | H151 | 4.1° | 90.2° |
| C06 | C03 | C02 | C01 | 179.8° | 179.9° |
| C06 | C03 | C02 | H021 | 0.2° | 0.1° |
| C03 | C06 | H062 | H061 | 118.2° | 120.0° |
| C03 | C06 | N07 | H071 | 49.1° | 56.1° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 177.6° | 179.9° |
| C02 | C03 | C06 | H062 | 23.2° | 150.0° |
| C02 | C03 | C06 | H061 | 142.0° | 30.0° |
| C08 | C09 | C10 | C11 | 180.0° | 179.7° |
| C08 | C09 | C10 | H101 | 0.0° | 0.0° |
| C09 | C08 | N07 | H071 | 56.3° | 56.1° |
| C09 | C08 | H081 | H082 | 118.6° | 120.1° |
| C08 | C09 | C14 | H141 | 0.4° | 0.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C10 | C09 | C08 | H081 | 167.9° | 30.0° |
| C10 | C09 | C08 | H082 | 48.8° | 150.0° |
| C09 | C10 | C11 | H111 | 179.6° | 179.7° |
| C10 | C09 | C14 | H141 | 177.4° | 179.8° |
| C02 | C01 | C05 | H051 | 177.8° | 179.9° |
| H101 | C10 | C11 | H111 | 0.4° | 0.0° |
| H131 | C13 | C14 | H141 | 0.2° | 0.2° |
| H011 | C01 | C02 | H021 | 2.3° | 0.1° |
| H011 | C01 | C05 | H051 | 2.2° | 0.2° |
| H062 | C06 | N07 | H071 | 71.5° | 176.0° |
| H061 | C06 | N07 | H071 | 169.7° | 63.9° |
| H071 | N07 | C08 | H081 | 176.7° | 176.0° |
| H071 | N07 | C08 | H082 | 64.2° | 64.0° |
