JFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S12 | doub | 1.42Å | 1.39Å | |
| O14 | S12 | doub | 1.42Å | 1.37Å | |
| S12 | C15 | sing | 1.81Å | 1.58Å | |
| S12 | N11 | sing | 1.66Å | 1.55Å | |
| N11 | C08 | sing | 1.40Å | 1.43Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.35Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.33Å | Aromatic |
| C05 | C03 | sing | 1.51Å | 1.49Å | |
| C04 | C03 | sing | 1.53Å | 1.50Å | |
| C03 | C02 | sing | 1.53Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.42Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S12 | O14 | 120.6° | 121.0° |
| O13 | S12 | C15 | 107.5° | 110.6° |
| O13 | S12 | N11 | 105.6° | 104.3° |
| O14 | S12 | C15 | 105.6° | 110.5° |
| O14 | S12 | N11 | 114.7° | 104.3° |
| C15 | S12 | N11 | 100.8° | 104.5° |
| S12 | C15 | H152 | 109.5° | 109.5° |
| S12 | C15 | H153 | 109.4° | 109.5° |
| S12 | C15 | H151 | 109.5° | 109.4° |
| S12 | N11 | C08 | 121.7° | 120.0° |
| S12 | N11 | H111 | 106.3° | 120.0° |
| N11 | C08 | C09 | 125.3° | 120.0° |
| N11 | C08 | C07 | 115.9° | 120.1° |
| C08 | N11 | H111 | 106.4° | 120.0° |
| C08 | C09 | C10 | 119.4° | 119.9° |
| C09 | C08 | C07 | 118.8° | 119.8° |
| C08 | C09 | H091 | 120.3° | 120.0° |
| C09 | C10 | C05 | 119.8° | 120.1° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C10 | C09 | H091 | 120.3° | 120.1° |
| C08 | C07 | C06 | 120.8° | 119.9° |
| C08 | C07 | H071 | 119.6° | 120.0° |
| C10 | C05 | C06 | 118.4° | 120.2° |
| C10 | C05 | C03 | 123.7° | 119.9° |
| C05 | C10 | H101 | 120.1° | 120.0° |
| C07 | C06 | C05 | 122.7° | 120.1° |
| C07 | C06 | H061 | 118.6° | 120.0° |
| C06 | C07 | H071 | 119.6° | 120.0° |
| C06 | C05 | C03 | 117.9° | 119.9° |
| C05 | C06 | H061 | 118.6° | 120.0° |
| C05 | C03 | C04 | 109.6° | 109.5° |
| C05 | C03 | C02 | 111.1° | 109.5° |
| C05 | C03 | H031 | 109.8° | 109.5° |
| C04 | C03 | C02 | 106.2° | 109.5° |
| C04 | C03 | H031 | 109.7° | 109.5° |
| C03 | C04 | H043 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.5° |
| C03 | C02 | C01 | 114.2° | 109.5° |
| C03 | C02 | H022 | 108.3° | 109.5° |
| C03 | C02 | H021 | 108.3° | 109.5° |
| C02 | C03 | H031 | 110.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.3° | 109.5° |
| C01 | C02 | H021 | 108.3° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.4° | 109.4° |
| H153 | C15 | H151 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H043 | C04 | H042 | 109.4° | 109.5° |
| H043 | C04 | H041 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S12 | O14 | C15 | 121.9° | 131.5° |
| O13 | S12 | O14 | N11 | 128.1° | 116.7° |
| O13 | S12 | C15 | N11 | 110.4° | 111.6° |
| O13 | S12 | N11 | C08 | 101.2° | 179.6° |
| O13 | S12 | C15 | H152 | 180.0° | 173.3° |
| O13 | S12 | C15 | H153 | 60.0° | 66.6° |
| O13 | S12 | C15 | H151 | 60.0° | 53.4° |
| O13 | S12 | N11 | H111 | 20.5° | 0.3° |
| O14 | S12 | C15 | N11 | 119.7° | 111.6° |
| O14 | S12 | N11 | C08 | 34.1° | 52.5° |
| O14 | S12 | C15 | H152 | 50.0° | 49.9° |
| O14 | S12 | C15 | H153 | 170.0° | 70.2° |
| O14 | S12 | C15 | H151 | 70.0° | 169.9° |
| O14 | S12 | N11 | H111 | 155.8° | 127.5° |
| C15 | S12 | N11 | C08 | 146.9° | 63.5° |
| S12 | C15 | H152 | H153 | 120.0° | 120.0° |
| S12 | C15 | H152 | H151 | 120.0° | 119.9° |
| S12 | C15 | H153 | H151 | 120.0° | 120.0° |
| C15 | S12 | N11 | H111 | 91.4° | 116.4° |
| S12 | N11 | C08 | H111 | 121.7° | 180.0° |
| S12 | N11 | C08 | C09 | 30.1° | 75.3° |
| S12 | N11 | C08 | C07 | 150.1° | 104.5° |
| N11 | S12 | C15 | H152 | 69.6° | 61.7° |
| N11 | S12 | C15 | H153 | 50.4° | 178.2° |
| N11 | S12 | C15 | H151 | 170.4° | 58.3° |
| N11 | C08 | C09 | C07 | 179.8° | 179.8° |
| N11 | C08 | C09 | C10 | 179.0° | 179.7° |
| N11 | C08 | C07 | C06 | 180.0° | 180.0° |
| N11 | C08 | C07 | H071 | 0.0° | 0.0° |
| N11 | C08 | C09 | H091 | 1.1° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 179.5° |
| C08 | C09 | C10 | C05 | 2.7° | 0.5° |
| C09 | C08 | C07 | C06 | 0.2° | 0.2° |
| C08 | C09 | C10 | H101 | 177.3° | 179.7° |
| C09 | C08 | C07 | H071 | 179.8° | 179.8° |
| C09 | C08 | N11 | H111 | 151.8° | 104.7° |
| C10 | C09 | C08 | C07 | 1.2° | 0.5° |
| C09 | C10 | C05 | H101 | 180.0° | 179.8° |
| C09 | C10 | C05 | C06 | 3.2° | 0.3° |
| C09 | C10 | C05 | C03 | 178.2° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C08 | C07 | C06 | H061 | 179.4° | 180.0° |
| C07 | C08 | C09 | H091 | 178.7° | 180.0° |
| C07 | C08 | N11 | H111 | 28.4° | 75.5° |
| C10 | C05 | C06 | C07 | 2.2° | 0.0° |
| C10 | C05 | C06 | C03 | 178.7° | 180.0° |
| C10 | C05 | C03 | C04 | 120.6° | 120.0° |
| C10 | C05 | C03 | C02 | 122.3° | 120.0° |
| C10 | C05 | C03 | H031 | 0.1° | 0.1° |
| C10 | C05 | C06 | H061 | 177.9° | 180.0° |
| C05 | C10 | C09 | H091 | 177.2° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C03 | 179.2° | 180.0° |
| C06 | C05 | C03 | C04 | 58.0° | 60.0° |
| C06 | C05 | C03 | C02 | 59.1° | 60.1° |
| C06 | C05 | C10 | H101 | 176.8° | 180.0° |
| C06 | C05 | C03 | H031 | 178.4° | 180.0° |
| C05 | C06 | C07 | H071 | 179.3° | 180.0° |
| C05 | C03 | C04 | C02 | 120.1° | 120.0° |
| C05 | C03 | C04 | H031 | 120.5° | 120.0° |
| C05 | C03 | C02 | H031 | 122.1° | 119.9° |
| C05 | C03 | C02 | C01 | 90.9° | 175.0° |
| C03 | C05 | C10 | H101 | 1.8° | 0.1° |
| C05 | C03 | C02 | H022 | 148.4° | 54.9° |
| C05 | C03 | C02 | H021 | 29.8° | 65.0° |
| C05 | C03 | C04 | H043 | 180.0° | 60.0° |
| C05 | C03 | C04 | H042 | 60.0° | 180.0° |
| C05 | C03 | C04 | H041 | 60.0° | 60.0° |
| C03 | C05 | C06 | H061 | 0.8° | 0.1° |
| C04 | C03 | C02 | H031 | 118.8° | 120.0° |
| C04 | C03 | C02 | C01 | 150.0° | 65.0° |
| C04 | C03 | C02 | H022 | 29.3° | 174.9° |
| C04 | C03 | C02 | H021 | 89.3° | 55.0° |
| C03 | C04 | H043 | H042 | 120.0° | 120.0° |
| C03 | C04 | H043 | H041 | 120.0° | 120.0° |
| C03 | C04 | H042 | H041 | 120.0° | 120.0° |
| C03 | C02 | C01 | H022 | 120.7° | 120.0° |
| C03 | C02 | C01 | H021 | 120.7° | 120.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.1° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | H022 | H021 | 117.9° | 120.0° |
| C02 | C03 | C04 | H043 | 59.9° | 60.0° |
| C02 | C03 | C04 | H042 | 179.9° | 60.0° |
| C02 | C03 | C04 | H041 | 60.1° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 117.8° | 120.0° |
| C01 | C02 | C03 | H031 | 31.2° | 55.0° |
| H101 | C10 | C09 | H091 | 2.8° | 0.2° |
| H152 | C15 | H153 | H151 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H022 | 59.3° | 60.0° |
| H013 | C01 | C02 | H021 | 59.3° | 180.0° |
| H011 | C01 | C02 | H022 | 179.4° | 180.0° |
| H011 | C01 | C02 | H021 | 60.7° | 60.0° |
| H012 | C01 | C02 | H022 | 60.7° | 60.0° |
| H012 | C01 | C02 | H021 | 179.3° | 60.0° |
| H022 | C02 | C03 | H031 | 89.5° | 65.0° |
| H021 | C02 | C03 | H031 | 151.9° | 175.0° |
| H031 | C03 | C04 | H043 | 59.4° | 180.0° |
| H031 | C03 | C04 | H042 | 60.5° | 59.9° |
| H031 | C03 | C04 | H041 | 179.5° | 60.0° |
| H043 | C04 | H042 | H041 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.6° | 0.0° |
