JNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| C08 | N10 | sing | 1.35Å | 1.44Å | |
| C08 | C05 | sing | 1.42Å | 1.44Å | |
| N07 | C06 | trip | 1.14Å | 1.06Å | |
| C06 | C05 | sing | 1.43Å | 1.23Å | |
| N10 | C02 | sing | 1.36Å | 1.31Å | |
| C05 | C04 | doub | 1.39Å | 1.27Å | |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C02 | C03 | doub | 1.36Å | 1.36Å | |
| F13 | C11 | sing | 1.40Å | 1.06Å | |
| C04 | C03 | sing | 1.40Å | 1.38Å | |
| C04 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | F14 | sing | 1.40Å | 1.18Å | |
| C11 | F12 | sing | 1.40Å | 1.15Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C08 | N10 | 118.8° | 120.1° |
| O09 | C08 | C05 | 125.5° | 120.1° |
| N10 | C08 | C05 | 115.7° | 119.8° |
| C08 | N10 | C02 | 121.2° | 121.1° |
| C08 | N10 | H101 | 119.4° | 119.5° |
| C08 | C05 | C06 | 116.0° | 120.6° |
| C08 | C05 | C04 | 121.4° | 118.8° |
| N07 | C06 | C05 | 179.9° | 180.0° |
| C06 | C05 | C04 | 122.6° | 120.6° |
| N10 | C02 | C01 | 119.1° | 119.4° |
| N10 | C02 | C03 | 119.0° | 121.2° |
| C02 | N10 | H101 | 119.4° | 119.4° |
| C05 | C04 | C03 | 120.0° | 119.0° |
| C05 | C04 | C11 | 119.8° | 120.5° |
| C01 | C02 | C03 | 121.9° | 119.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | C04 | 122.7° | 120.2° |
| C02 | C03 | H031 | 118.7° | 119.9° |
| F13 | C11 | C04 | 113.5° | 109.5° |
| F13 | C11 | F14 | 104.6° | 109.5° |
| F13 | C11 | F12 | 102.6° | 109.5° |
| C03 | C04 | C11 | 120.1° | 120.5° |
| C04 | C03 | H031 | 118.6° | 119.9° |
| C04 | C11 | F14 | 114.9° | 109.5° |
| C04 | C11 | F12 | 115.4° | 109.5° |
| F14 | C11 | F12 | 104.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C08 | N10 | C05 | 178.6° | 179.5° |
| O09 | C08 | C05 | C06 | 2.9° | 0.3° |
| O09 | C08 | N10 | C02 | 176.7° | 180.0° |
| O09 | C08 | C05 | C04 | 176.4° | 179.7° |
| O09 | C08 | N10 | H101 | 3.3° | 0.5° |
| N10 | C08 | C05 | C06 | 178.5° | 179.8° |
| C08 | N10 | C02 | H101 | 180.0° | 179.5° |
| N10 | C08 | C05 | C04 | 2.1° | 0.2° |
| C08 | N10 | C02 | C01 | 178.5° | 179.7° |
| C08 | N10 | C02 | C03 | 1.9° | 0.5° |
| C08 | C05 | C06 | N07 | 25.9° | 180.0° |
| C08 | C05 | C06 | C04 | 179.3° | 180.0° |
| C05 | C08 | N10 | C02 | 1.9° | 0.5° |
| C08 | C05 | C04 | C03 | 2.2° | 0.0° |
| C08 | C05 | C04 | C11 | 179.0° | 180.0° |
| C05 | C08 | N10 | H101 | 178.1° | 180.0° |
| N07 | C06 | C05 | C04 | 153.4° | 0.0° |
| C06 | C05 | C04 | C03 | 178.5° | 180.0° |
| C06 | C05 | C04 | C11 | 1.7° | 0.0° |
| N10 | C02 | C01 | C03 | 179.6° | 179.8° |
| N10 | C02 | C03 | C04 | 1.9° | 0.2° |
| N10 | C02 | C01 | H011 | 180.0° | 90.3° |
| N10 | C02 | C01 | H012 | 60.0° | 29.7° |
| N10 | C02 | C01 | H013 | 60.0° | 149.7° |
| N10 | C02 | C03 | H031 | 178.1° | 179.7° |
| C05 | C04 | C03 | C02 | 2.1° | 0.0° |
| C05 | C04 | C11 | F13 | 69.2° | 120.0° |
| C05 | C04 | C03 | C11 | 176.8° | 180.0° |
| C05 | C04 | C11 | F14 | 51.1° | 0.0° |
| C05 | C04 | C11 | F12 | 172.8° | 120.0° |
| C05 | C04 | C03 | H031 | 177.9° | 180.0° |
| C01 | C02 | C03 | C04 | 178.5° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 1.5° | 0.0° |
| C01 | C02 | N10 | H101 | 1.5° | 0.3° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C11 | 178.9° | 180.0° |
| C03 | C02 | C01 | H011 | 0.3° | 90.0° |
| C03 | C02 | C01 | H012 | 120.4° | 150.0° |
| C03 | C02 | C01 | H013 | 119.6° | 30.0° |
| C03 | C02 | N10 | H101 | 178.1° | 180.0° |
| F13 | C11 | C04 | C03 | 114.0° | 60.0° |
| F13 | C11 | C04 | F14 | 120.4° | 120.0° |
| F13 | C11 | C04 | F12 | 118.0° | 120.0° |
| F13 | C11 | F14 | F12 | 107.4° | 120.0° |
| C03 | C04 | C11 | F14 | 125.7° | 180.0° |
| C03 | C04 | C11 | F12 | 4.0° | 59.9° |
| C04 | C11 | F14 | F12 | 127.4° | 120.0° |
| C11 | C04 | C03 | H031 | 1.1° | 0.1° |
| H011 | C01 | H012 | H013 | 119.9° | 120.0° |
