JOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S14 | C13 | doub | 1.71Å | 1.59Å | |
| S15 | C13 | sing | 1.77Å | 1.74Å | |
| S15 | C10 | sing | 1.77Å | 1.76Å | |
| C13 | N12 | sing | 1.35Å | 1.40Å | |
| N12 | N11 | sing | 1.38Å | 1.41Å | |
| C10 | N09 | sing | 1.39Å | 1.41Å | |
| C10 | N11 | doub | 1.30Å | 1.42Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| N09 | C08 | sing | 1.40Å | 1.45Å | |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| F03 | C02 | sing | 1.40Å | 1.35Å | |
| C05 | C02 | sing | 1.51Å | 1.56Å | |
| C05 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | F04 | sing | 1.40Å | 1.35Å | |
| C02 | F01 | sing | 1.40Å | 1.35Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S14 | C13 | S15 | 120.0° | 127.7° |
| S14 | C13 | N12 | 135.0° | 127.7° |
| C13 | S15 | C10 | 95.8° | 94.4° |
| S15 | C13 | N12 | 104.9° | 104.6° |
| S15 | C10 | N09 | 117.4° | 127.2° |
| S15 | C10 | N11 | 109.4° | 105.7° |
| C13 | N12 | N11 | 120.3° | 116.7° |
| C13 | N12 | H121 | 119.9° | 121.6° |
| N12 | N11 | C10 | 109.6° | 118.6° |
| N11 | N12 | H121 | 119.8° | 121.6° |
| N09 | C10 | N11 | 133.2° | 127.2° |
| C10 | N09 | C08 | 127.1° | 120.0° |
| C10 | N09 | H091 | 116.5° | 120.0° |
| C06 | C07 | C08 | 123.1° | 120.0° |
| C07 | C06 | C05 | 121.7° | 120.0° |
| C07 | C06 | H061 | 119.1° | 120.0° |
| C06 | C07 | H071 | 118.5° | 120.0° |
| C07 | C08 | N09 | 123.7° | 120.1° |
| C07 | C08 | C16 | 114.0° | 119.8° |
| C08 | C07 | H071 | 118.5° | 120.0° |
| N09 | C08 | C16 | 122.4° | 120.1° |
| C08 | N09 | H091 | 116.4° | 120.0° |
| C06 | C05 | C02 | 121.7° | 119.8° |
| C06 | C05 | C17 | 116.4° | 120.2° |
| C05 | C06 | H061 | 119.1° | 120.0° |
| C08 | C16 | C17 | 123.3° | 120.0° |
| C08 | C16 | H161 | 118.3° | 120.0° |
| F03 | C02 | C05 | 113.7° | 109.5° |
| F03 | C02 | F04 | 105.3° | 109.5° |
| F03 | C02 | F01 | 105.2° | 109.4° |
| C02 | C05 | C17 | 121.9° | 119.9° |
| C05 | C02 | F04 | 113.2° | 109.5° |
| C05 | C02 | F01 | 113.4° | 109.4° |
| C05 | C17 | C16 | 121.5° | 120.0° |
| C05 | C17 | H171 | 119.2° | 120.0° |
| C16 | C17 | H171 | 119.3° | 120.0° |
| C17 | C16 | H161 | 118.4° | 120.0° |
| F04 | C02 | F01 | 105.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S14 | C13 | S15 | N12 | 180.0° | 180.0° |
| S14 | C13 | S15 | C10 | 179.9° | 179.9° |
| S14 | C13 | N12 | N11 | 179.8° | 180.0° |
| S14 | C13 | N12 | H121 | 0.2° | 0.2° |
| S15 | C13 | N12 | N11 | 0.2° | 0.0° |
| C13 | S15 | C10 | N09 | 179.9° | 180.0° |
| C13 | S15 | C10 | N11 | 0.1° | 0.2° |
| S15 | C13 | N12 | H121 | 179.8° | 179.8° |
| C10 | S15 | C13 | N12 | 0.1° | 0.1° |
| S15 | C10 | N11 | N12 | 0.0° | 0.2° |
| S15 | C10 | N09 | N11 | 179.8° | 179.8° |
| S15 | C10 | N09 | C08 | 179.9° | 5.7° |
| S15 | C10 | N09 | H091 | 0.1° | 174.2° |
| C13 | N12 | N11 | H121 | 180.0° | 179.8° |
| C13 | N12 | N11 | C10 | 0.1° | 0.1° |
| N12 | N11 | C10 | N09 | 179.8° | 180.0° |
| C10 | N09 | C08 | C07 | 35.6° | 35.0° |
| C10 | N09 | C08 | H091 | 180.0° | 179.9° |
| C10 | N09 | C08 | C16 | 144.4° | 145.3° |
| N11 | C10 | N09 | C08 | 0.1° | 174.5° |
| C10 | N11 | N12 | H121 | 179.9° | 179.9° |
| N11 | C10 | N09 | H091 | 179.9° | 5.6° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | N09 | 180.0° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | C08 | C16 | 0.0° | 0.3° |
| C07 | C06 | C05 | C02 | 180.0° | 179.9° |
| C07 | C06 | C05 | C17 | 0.0° | 0.0° |
| C07 | C08 | N09 | C16 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C08 | C16 | C17 | 0.0° | 0.6° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C07 | C08 | N09 | H091 | 144.4° | 145.1° |
| C07 | C08 | C16 | H161 | 180.0° | 180.0° |
| N09 | C08 | C16 | C17 | 180.0° | 179.7° |
| N09 | C08 | C07 | H071 | 0.0° | 0.1° |
| N09 | C08 | C16 | H161 | 0.0° | 0.3° |
| C06 | C05 | C02 | F03 | 49.1° | 30.1° |
| C06 | C05 | C02 | C17 | 179.9° | 179.9° |
| C06 | C05 | C17 | C16 | 0.0° | 0.3° |
| C06 | C05 | C02 | F04 | 169.1° | 90.0° |
| C06 | C05 | C02 | F01 | 71.1° | 150.0° |
| C06 | C05 | C17 | H171 | 180.0° | 180.0° |
| C05 | C06 | C07 | H071 | 180.0° | 179.9° |
| C08 | C16 | C17 | C05 | 0.0° | 0.6° |
| C08 | C16 | C17 | H161 | 180.0° | 179.4° |
| C08 | C16 | C17 | H171 | 180.0° | 179.7° |
| C16 | C08 | C07 | H071 | 180.0° | 179.8° |
| C16 | C08 | N09 | H091 | 35.6° | 34.6° |
| F03 | C02 | C05 | F04 | 120.1° | 120.1° |
| F03 | C02 | C05 | F01 | 120.2° | 119.9° |
| F03 | C02 | C05 | C17 | 130.9° | 150.0° |
| F03 | C02 | F04 | F01 | 110.9° | 120.0° |
| C02 | C05 | C17 | C16 | 179.9° | 179.7° |
| C05 | C02 | F04 | F01 | 124.3° | 120.0° |
| C02 | C05 | C17 | H171 | 0.0° | 0.0° |
| C02 | C05 | C06 | H061 | 0.1° | 0.1° |
| C05 | C17 | C16 | H171 | 180.0° | 179.7° |
| C17 | C05 | C02 | F04 | 10.8° | 90.0° |
| C17 | C05 | C02 | F01 | 108.9° | 30.0° |
| C17 | C05 | C06 | H061 | 180.0° | 180.0° |
| C05 | C17 | C16 | H161 | 180.0° | 180.0° |
| H171 | C17 | C16 | H161 | 0.0° | 0.3° |
| H061 | C06 | C07 | H071 | 0.0° | 0.1° |
