JBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | C25 | doub | 1.38Å | 1.52Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.51Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | C18 | sing | 1.39Å | 1.53Å | Aromatic |
| C05 | N06 | sing | 1.46Å | 1.45Å | |
| N06 | C17 | sing | 1.36Å | 1.34Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
| C07 | C15 | doub | 1.40Å | 1.35Å | Aromatic |
| C07 | N08 | sing | 1.33Å | 1.49Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.45Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.78Å | |
| C09 | N11 | sing | 1.32Å | 1.43Å | Aromatic |
| N11 | C12 | doub | 1.33Å | 1.41Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.43Å | |
| C12 | C15 | sing | 1.41Å | 1.53Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| C15 | N16 | sing | 1.35Å | 1.34Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.40Å | 1.45Å | |
| C18 | C24 | doub | 1.39Å | 1.53Å | Aromatic |
| N19 | S20 | sing | 1.66Å | 1.71Å | |
| S20 | O21 | doub | 1.42Å | 1.47Å | |
| S20 | C22 | sing | 1.81Å | 1.82Å | |
| S20 | O23 | doub | 1.42Å | 1.46Å | |
| C24 | C25 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C25 | 119.9° | 119.9° |
| CL01 | C02 | C03 | 119.5° | 120.0° |
| C25 | C02 | C03 | 120.6° | 120.1° |
| C02 | C25 | C24 | 119.7° | 120.1° |
| C02 | C25 | H251 | 120.1° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C02 | C03 | H031 | 119.9° | 119.9° |
| C03 | C04 | C05 | 119.8° | 120.0° |
| C03 | C04 | C18 | 120.1° | 119.9° |
| C04 | C03 | H031 | 119.9° | 120.0° |
| C05 | C04 | C18 | 120.2° | 120.1° |
| C04 | C05 | N06 | 110.8° | 109.5° |
| C04 | C05 | H052 | 109.1° | 109.5° |
| C04 | C05 | H051 | 109.1° | 109.4° |
| C04 | C18 | N19 | 120.1° | 120.1° |
| C04 | C18 | C24 | 120.2° | 119.9° |
| C05 | N06 | C17 | 126.1° | 126.3° |
| C05 | N06 | C07 | 126.4° | 126.3° |
| N06 | C05 | H052 | 109.1° | 109.5° |
| N06 | C05 | H051 | 109.1° | 109.5° |
| C17 | N06 | C07 | 107.5° | 107.4° |
| N06 | C17 | N16 | 108.8° | 109.9° |
| N06 | C17 | H171 | 125.6° | 125.0° |
| N06 | C07 | C15 | 108.2° | 106.0° |
| N06 | C07 | N08 | 131.9° | 134.9° |
| C15 | C07 | N08 | 119.9° | 119.1° |
| C07 | C15 | C12 | 119.8° | 118.1° |
| C07 | C15 | N16 | 108.3° | 107.2° |
| C07 | N08 | C09 | 120.1° | 120.6° |
| N08 | C09 | CL10 | 119.7° | 118.8° |
| N08 | C09 | N11 | 119.9° | 122.4° |
| CL10 | C09 | N11 | 120.4° | 118.8° |
| C09 | N11 | C12 | 120.0° | 121.2° |
| N11 | C12 | N13 | 119.6° | 120.8° |
| N11 | C12 | C15 | 120.2° | 118.5° |
| N13 | C12 | C15 | 120.1° | 120.8° |
| C12 | N13 | C14 | 118.4° | 120.0° |
| C12 | N13 | H131 | 107.2° | 120.0° |
| C12 | C15 | N16 | 131.9° | 134.7° |
| N13 | C14 | H142 | 109.5° | 109.4° |
| N13 | C14 | H143 | 109.5° | 109.5° |
| N13 | C14 | H141 | 109.5° | 109.5° |
| C14 | N13 | H131 | 107.2° | 120.0° |
| C15 | N16 | C17 | 107.2° | 109.5° |
| N16 | C17 | H171 | 125.6° | 125.1° |
| N19 | C18 | C24 | 119.7° | 120.1° |
| C18 | N19 | S20 | 112.9° | 120.0° |
| C18 | N19 | H191 | 108.6° | 120.0° |
| C18 | C24 | C25 | 119.3° | 120.0° |
| C18 | C24 | H241 | 120.3° | 120.0° |
| N19 | S20 | O21 | 110.4° | 104.2° |
| N19 | S20 | C22 | 110.5° | 104.5° |
| N19 | S20 | O23 | 114.4° | 104.3° |
| S20 | N19 | H191 | 108.6° | 120.0° |
| O21 | S20 | C22 | 110.3° | 110.6° |
| O21 | S20 | O23 | 101.8° | 121.0° |
| C22 | S20 | O23 | 109.1° | 110.5° |
| S20 | C22 | H223 | 109.5° | 109.5° |
| S20 | C22 | H222 | 109.4° | 109.5° |
| S20 | C22 | H221 | 109.5° | 109.4° |
| C25 | C24 | H241 | 120.4° | 120.0° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H143 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C25 | C03 | 179.9° | 180.0° |
| CL01 | C02 | C03 | C04 | 180.0° | 179.5° |
| CL01 | C02 | C25 | C24 | 179.9° | 180.0° |
| CL01 | C02 | C03 | H031 | 0.0° | 0.0° |
| CL01 | C02 | C25 | H251 | 0.1° | 0.1° |
| C25 | C02 | C03 | C04 | 0.1° | 0.6° |
| C02 | C25 | C24 | C18 | 0.2° | 0.3° |
| C02 | C25 | C24 | H251 | 180.0° | 180.0° |
| C02 | C25 | C24 | H241 | 179.8° | 180.0° |
| C25 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.5° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C04 | C18 | 0.5° | 0.8° |
| C03 | C02 | C25 | C24 | 0.1° | 0.0° |
| C03 | C02 | C25 | H251 | 180.0° | 180.0° |
| C03 | C04 | C05 | C18 | 179.9° | 179.1° |
| C03 | C04 | C05 | N06 | 65.2° | 95.0° |
| C03 | C04 | C18 | N19 | 178.4° | 179.4° |
| C03 | C04 | C18 | C24 | 0.8° | 0.6° |
| C03 | C04 | C05 | H052 | 174.6° | 25.0° |
| C03 | C04 | C05 | H051 | 55.0° | 145.0° |
| C04 | C05 | N06 | H052 | 120.2° | 120.1° |
| C04 | C05 | N06 | H051 | 120.2° | 120.0° |
| C04 | C05 | N06 | C17 | 82.7° | 95.0° |
| C04 | C05 | N06 | C07 | 98.6° | 85.0° |
| C05 | C04 | C18 | N19 | 1.7° | 0.2° |
| C05 | C04 | C18 | C24 | 179.3° | 179.7° |
| C05 | C04 | C03 | H031 | 0.4° | 0.5° |
| C04 | C05 | H052 | H051 | 119.4° | 119.9° |
| C18 | C04 | C05 | N06 | 114.7° | 85.8° |
| C04 | C18 | N19 | C24 | 177.6° | 180.0° |
| C04 | C18 | N19 | S20 | 88.2° | 144.5° |
| C04 | C18 | C24 | C25 | 0.7° | 0.0° |
| C04 | C18 | C24 | H241 | 179.4° | 179.7° |
| C18 | C04 | C03 | H031 | 179.5° | 179.7° |
| C18 | C04 | C05 | H052 | 5.5° | 154.1° |
| C18 | C04 | C05 | H051 | 125.1° | 34.2° |
| C04 | C18 | N19 | H191 | 32.3° | 35.4° |
| C05 | N06 | C17 | C07 | 178.9° | 180.0° |
| C05 | N06 | C07 | C15 | 179.3° | 180.0° |
| C05 | N06 | C07 | N08 | 1.0° | 0.0° |
| C05 | N06 | C17 | N16 | 179.1° | 180.0° |
| C05 | N06 | C17 | H171 | 0.9° | 0.1° |
| N06 | C05 | H052 | H051 | 119.4° | 120.0° |
| C17 | N06 | C07 | C15 | 0.5° | 0.0° |
| C17 | N06 | C07 | N08 | 179.8° | 180.0° |
| N06 | C17 | N16 | C15 | 0.0° | 0.0° |
| N06 | C17 | N16 | H171 | 180.0° | 179.9° |
| C17 | N06 | C05 | H052 | 37.5° | 144.9° |
| C17 | N06 | C05 | H051 | 157.1° | 25.0° |
| N06 | C07 | C15 | N08 | 179.8° | 180.0° |
| N06 | C07 | N08 | C09 | 179.9° | 180.0° |
| N06 | C07 | C15 | C12 | 179.9° | 179.8° |
| N06 | C07 | C15 | N16 | 0.5° | 0.0° |
| C07 | N06 | C17 | N16 | 0.3° | 0.0° |
| C07 | N06 | C17 | H171 | 179.7° | 180.0° |
| C07 | N06 | C05 | H052 | 141.2° | 35.0° |
| C07 | N06 | C05 | H051 | 21.5° | 155.0° |
| C15 | C07 | N08 | C09 | 0.2° | 0.0° |
| C07 | C15 | C12 | N11 | 0.0° | 0.3° |
| C07 | C15 | C12 | N13 | 180.0° | 179.7° |
| C07 | C15 | C12 | N16 | 179.6° | 179.7° |
| C07 | C15 | N16 | C17 | 0.3° | 0.0° |
| C07 | N08 | C09 | CL10 | 179.8° | 179.9° |
| C07 | N08 | C09 | N11 | 0.2° | 0.1° |
| N08 | C07 | C15 | C12 | 0.1° | 0.2° |
| N08 | C07 | C15 | N16 | 179.8° | 180.0° |
| N08 | C09 | CL10 | N11 | 180.0° | 180.0° |
| N08 | C09 | N11 | C12 | 0.1° | 0.0° |
| CL10 | C09 | N11 | C12 | 179.9° | 180.0° |
| C09 | N11 | C12 | N13 | 179.9° | 179.9° |
| C09 | N11 | C12 | C15 | 0.0° | 0.2° |
| N11 | C12 | N13 | C15 | 179.9° | 180.0° |
| N11 | C12 | N13 | C14 | 4.2° | 0.0° |
| N11 | C12 | C15 | N16 | 179.6° | 180.0° |
| N11 | C12 | N13 | H131 | 117.1° | 180.0° |
| C12 | N13 | C14 | H131 | 121.2° | 179.9° |
| N13 | C12 | C15 | N16 | 0.4° | 0.0° |
| C12 | N13 | C14 | H142 | 180.0° | 60.1° |
| C12 | N13 | C14 | H143 | 60.0° | 59.9° |
| C12 | N13 | C14 | H141 | 60.0° | 180.0° |
| C15 | C12 | N13 | C14 | 175.8° | 180.0° |
| C12 | C15 | N16 | C17 | 179.9° | 179.7° |
| C15 | C12 | N13 | H131 | 63.0° | 0.1° |
| N13 | C14 | H142 | H143 | 120.0° | 120.0° |
| N13 | C14 | H142 | H141 | 120.0° | 120.0° |
| N13 | C14 | H143 | H141 | 120.0° | 120.0° |
| C15 | N16 | C17 | H171 | 180.0° | 180.0° |
| C18 | N19 | S20 | H191 | 120.5° | 179.9° |
| C18 | N19 | S20 | O21 | 58.6° | 56.1° |
| C18 | N19 | S20 | C22 | 63.7° | 59.9° |
| C18 | N19 | S20 | O23 | 172.7° | 176.0° |
| N19 | C18 | C24 | C25 | 178.3° | 179.9° |
| N19 | C18 | C24 | H241 | 1.7° | 0.3° |
| C24 | C18 | N19 | S20 | 89.5° | 35.5° |
| C18 | C24 | C25 | H241 | 180.0° | 179.8° |
| C18 | C24 | C25 | H251 | 179.7° | 179.7° |
| C24 | C18 | N19 | H191 | 150.0° | 144.6° |
| N19 | S20 | O21 | C22 | 122.4° | 111.8° |
| N19 | S20 | O21 | O23 | 121.9° | 116.7° |
| N19 | S20 | C22 | O23 | 126.6° | 111.6° |
| N19 | S20 | C22 | H223 | 180.0° | 60.0° |
| N19 | S20 | C22 | H222 | 60.0° | 180.0° |
| N19 | S20 | C22 | H221 | 60.0° | 60.0° |
| O21 | S20 | C22 | O23 | 111.1° | 136.8° |
| O21 | S20 | C22 | H223 | 57.6° | 171.6° |
| O21 | S20 | C22 | H222 | 177.6° | 68.4° |
| O21 | S20 | C22 | H221 | 62.4° | 51.6° |
| O21 | S20 | N19 | H191 | 62.0° | 124.0° |
| S20 | C22 | H223 | H222 | 120.0° | 120.0° |
| S20 | C22 | H223 | H221 | 120.0° | 120.0° |
| S20 | C22 | H222 | H221 | 120.0° | 120.0° |
| C22 | S20 | N19 | H191 | 175.8° | 119.9° |
| O23 | S20 | C22 | H223 | 53.4° | 51.7° |
| O23 | S20 | C22 | H222 | 66.6° | 68.4° |
| O23 | S20 | C22 | H221 | 173.4° | 171.6° |
| O23 | S20 | N19 | H191 | 52.2° | 3.9° |
| H223 | C22 | H222 | H221 | 120.0° | 120.0° |
| H241 | C24 | C25 | H251 | 0.2° | 0.1° |
| H142 | C14 | H143 | H141 | 120.0° | 120.0° |
| H142 | C14 | N13 | H131 | 58.8° | 120.0° |
| H143 | C14 | N13 | H131 | 178.7° | 120.0° |
| H141 | C14 | N13 | H131 | 61.2° | 0.0° |
