JNA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C09 | doub | 1.33Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.33Å | 1.38Å | Aromatic |
| C09 | S10 | sing | 1.76Å | 1.67Å | Aromatic |
| C06 | S10 | sing | 1.76Å | 1.68Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.47Å | |
| C05 | N04 | sing | 1.46Å | 1.48Å | |
| O03 | S02 | doub | 1.42Å | 1.41Å | |
| N04 | S02 | sing | 1.66Å | 1.64Å | |
| S02 | O01 | doub | 1.42Å | 1.41Å | |
| S02 | C11 | sing | 1.76Å | 1.72Å | |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 112.7° | 114.9° |
| C08 | C07 | C06 | 114.3° | 115.0° |
| C08 | C07 | H071 | 122.8° | 122.5° |
| C07 | C08 | H081 | 123.6° | 122.6° |
| C08 | C09 | S10 | 107.5° | 109.6° |
| C09 | C08 | H081 | 123.6° | 122.5° |
| C08 | C09 | H091 | 126.3° | 125.2° |
| C07 | C06 | S10 | 107.2° | 109.6° |
| C07 | C06 | C05 | 126.7° | 125.2° |
| C06 | C07 | H071 | 122.9° | 122.5° |
| C09 | S10 | C06 | 98.3° | 91.0° |
| S10 | C09 | H091 | 126.3° | 125.2° |
| S10 | C06 | C05 | 126.1° | 125.2° |
| C06 | C05 | N04 | 114.0° | 109.5° |
| C06 | C05 | H052 | 108.3° | 109.4° |
| C06 | C05 | H051 | 108.3° | 109.4° |
| C05 | N04 | S02 | 126.0° | 120.0° |
| C05 | N04 | H041 | 105.2° | 120.0° |
| N04 | C05 | H052 | 108.3° | 109.5° |
| N04 | C05 | H051 | 108.3° | 109.5° |
| O03 | S02 | N04 | 105.3° | 106.4° |
| O03 | S02 | O01 | 112.4° | 123.2° |
| O03 | S02 | C11 | 113.8° | 106.4° |
| N04 | S02 | O01 | 108.9° | 106.4° |
| N04 | S02 | C11 | 107.3° | 107.2° |
| S02 | N04 | H041 | 105.2° | 120.0° |
| O01 | S02 | C11 | 108.8° | 106.4° |
| S02 | C11 | C16 | 120.6° | 120.0° |
| S02 | C11 | C12 | 123.2° | 119.9° |
| C11 | C16 | C15 | 123.8° | 120.1° |
| C16 | C11 | C12 | 116.1° | 120.0° |
| C11 | C16 | H161 | 118.1° | 120.0° |
| C16 | C15 | C14 | 118.8° | 119.9° |
| C16 | C15 | H151 | 120.6° | 120.0° |
| C15 | C16 | H161 | 118.1° | 120.0° |
| C11 | C12 | C13 | 122.0° | 120.0° |
| C11 | C12 | H121 | 119.0° | 120.0° |
| C15 | C14 | C13 | 117.9° | 120.0° |
| C14 | C15 | H151 | 120.6° | 120.1° |
| C15 | C14 | H141 | 121.1° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.0° |
| C12 | C13 | H131 | 119.3° | 120.0° |
| C13 | C12 | H121 | 119.0° | 120.0° |
| C14 | C13 | H131 | 119.3° | 120.0° |
| C13 | C14 | H141 | 121.0° | 120.0° |
| H052 | C05 | H051 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | S10 | 0.4° | 0.0° |
| C08 | C07 | C06 | S10 | 1.1° | 0.0° |
| C08 | C07 | C06 | C05 | 178.2° | 179.7° |
| C07 | C08 | C09 | H091 | 179.6° | 180.0° |
| C09 | C08 | C07 | C06 | 1.0° | 0.0° |
| C08 | C09 | S10 | H091 | 180.0° | 180.0° |
| C08 | C09 | S10 | C06 | 0.2° | 0.0° |
| C09 | C08 | C07 | H071 | 179.0° | 180.0° |
| C07 | C06 | S10 | C09 | 0.7° | 0.0° |
| C07 | C06 | S10 | C05 | 179.3° | 179.7° |
| C07 | C06 | C05 | N04 | 113.9° | 90.3° |
| C07 | C06 | C05 | H052 | 125.4° | 29.8° |
| C07 | C06 | C05 | H051 | 6.8° | 149.7° |
| C06 | C07 | C08 | H081 | 179.0° | 180.0° |
| C09 | S10 | C06 | C05 | 178.6° | 179.7° |
| S10 | C09 | C08 | H081 | 179.6° | 180.0° |
| S10 | C06 | C05 | N04 | 65.2° | 90.0° |
| S10 | C06 | C05 | H052 | 55.4° | 149.9° |
| S10 | C06 | C05 | H051 | 174.1° | 30.0° |
| S10 | C06 | C07 | H071 | 178.9° | 180.0° |
| C06 | S10 | C09 | H091 | 179.8° | 180.0° |
| C06 | C05 | N04 | H052 | 120.7° | 120.0° |
| C06 | C05 | N04 | H051 | 120.7° | 120.0° |
| C06 | C05 | N04 | S02 | 168.8° | 165.0° |
| C06 | C05 | N04 | H041 | 46.6° | 15.0° |
| C06 | C05 | H052 | H051 | 117.9° | 119.9° |
| C05 | C06 | C07 | H071 | 1.8° | 0.3° |
| C05 | N04 | S02 | O03 | 36.2° | 48.6° |
| C05 | N04 | S02 | H041 | 122.2° | 179.9° |
| C05 | N04 | S02 | O01 | 157.0° | 178.5° |
| C05 | N04 | S02 | C11 | 85.4° | 64.9° |
| N04 | C05 | H052 | H051 | 117.9° | 120.1° |
| O03 | S02 | N04 | O01 | 120.8° | 132.9° |
| O03 | S02 | N04 | C11 | 121.6° | 113.5° |
| O03 | S02 | O01 | C11 | 127.0° | 122.9° |
| O03 | S02 | C11 | C16 | 36.8° | 23.5° |
| O03 | S02 | C11 | C12 | 143.9° | 156.5° |
| O03 | S02 | N04 | H041 | 86.0° | 131.5° |
| N04 | S02 | O01 | C11 | 116.7° | 114.1° |
| N04 | S02 | C11 | C16 | 79.3° | 90.0° |
| N04 | S02 | C11 | C12 | 100.0° | 90.0° |
| S02 | N04 | C05 | H052 | 70.5° | 75.0° |
| S02 | N04 | C05 | H051 | 48.1° | 45.1° |
| O01 | S02 | C11 | C16 | 163.0° | 156.4° |
| O01 | S02 | C11 | C12 | 17.7° | 23.5° |
| O01 | S02 | N04 | H041 | 34.7° | 1.4° |
| S02 | C11 | C16 | C12 | 179.3° | 180.0° |
| S02 | C11 | C16 | C15 | 179.2° | 179.7° |
| S02 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | S02 | N04 | H041 | 152.3° | 115.0° |
| S02 | C11 | C12 | H121 | 0.5° | 0.0° |
| S02 | C11 | C16 | H161 | 0.8° | 0.0° |
| C11 | C16 | C15 | H161 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.4° | 0.3° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C16 | C15 | H151 | 179.6° | 179.7° |
| C16 | C11 | C12 | H121 | 179.8° | 180.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.3° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H141 | 179.5° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | C16 | H161 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.2° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | H141 | 179.8° | 179.7° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| C14 | C13 | C12 | H121 | 179.8° | 179.7° |
| H131 | C13 | C12 | H121 | 0.2° | 0.0° |
| H131 | C13 | C14 | H141 | 0.2° | 0.0° |
| H151 | C15 | C14 | H141 | 0.5° | 0.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.0° |
| H041 | N04 | C05 | H052 | 167.3° | 104.9° |
| H041 | N04 | C05 | H051 | 74.1° | 135.0° |
| H071 | C07 | C08 | H081 | 1.0° | 0.0° |
| H081 | C08 | C09 | H091 | 0.4° | 0.0° |
