JGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.38Å | 1.32Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C03 | doub | 1.38Å | 1.35Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.27Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.46Å | |
| O11 | C10 | doub | 1.21Å | 1.15Å | |
| C12 | C10 | sing | 1.51Å | 1.35Å | |
| C12 | O13 | sing | 1.43Å | 1.37Å | |
| C10 | N09 | sing | 1.35Å | 1.35Å | |
| O13 | C14 | sing | 1.43Å | 1.38Å | |
| N09 | C02 | sing | 1.46Å | 1.41Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 118.6° | 120.0° |
| C06 | C07 | C08 | 119.7° | 120.0° |
| C07 | C06 | H061 | 120.7° | 120.0° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.8° | 120.0° |
| C06 | C05 | H051 | 119.6° | 120.1° |
| C05 | C06 | H061 | 120.7° | 120.0° |
| C07 | C08 | C03 | 120.7° | 120.0° |
| C08 | C07 | H071 | 120.2° | 120.0° |
| C07 | C08 | H081 | 119.7° | 120.0° |
| C05 | C04 | C03 | 120.7° | 120.0° |
| C05 | C04 | H041 | 119.6° | 120.0° |
| C04 | C05 | H051 | 119.6° | 120.0° |
| C08 | C03 | C04 | 119.4° | 120.0° |
| C08 | C03 | C02 | 120.2° | 120.0° |
| C03 | C08 | H081 | 119.6° | 120.0° |
| C04 | C03 | C02 | 120.4° | 120.0° |
| C03 | C04 | H041 | 119.6° | 120.0° |
| C03 | C02 | N09 | 108.3° | 109.4° |
| C03 | C02 | C01 | 109.3° | 109.5° |
| C03 | C02 | H021 | 108.8° | 109.4° |
| O11 | C10 | C12 | 123.4° | 120.0° |
| O11 | C10 | N09 | 122.6° | 120.0° |
| C10 | C12 | O13 | 104.6° | 109.5° |
| C12 | C10 | N09 | 114.0° | 120.0° |
| C10 | C12 | H121 | 110.7° | 109.5° |
| C10 | C12 | H122 | 110.7° | 109.5° |
| C12 | O13 | C14 | 112.4° | 114.0° |
| O13 | C12 | H121 | 110.6° | 109.4° |
| O13 | C12 | H122 | 110.7° | 109.5° |
| C10 | N09 | C02 | 121.7° | 119.9° |
| C10 | N09 | H091 | 119.2° | 120.0° |
| O13 | C14 | H142 | 109.5° | 109.5° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| O13 | C14 | H141 | 109.5° | 109.5° |
| N09 | C02 | C01 | 112.6° | 109.5° |
| N09 | C02 | H021 | 109.5° | 109.5° |
| C02 | N09 | H091 | 119.1° | 120.1° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.1° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H143 | C14 | H141 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H061 | 180.0° | 179.8° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C07 | C06 | C05 | C04 | 0.5° | 0.0° |
| C06 | C07 | C08 | C03 | 0.3° | 0.5° |
| C07 | C06 | C05 | H051 | 179.5° | 180.0° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 0.2° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | H041 | 180.0° | 179.9° |
| C05 | C06 | C07 | H071 | 179.3° | 180.0° |
| C07 | C08 | C03 | H081 | 180.0° | 179.5° |
| C07 | C08 | C03 | C04 | 0.2° | 0.6° |
| C07 | C08 | C03 | C02 | 179.9° | 179.7° |
| C08 | C07 | C06 | H061 | 179.3° | 179.9° |
| C05 | C04 | C03 | C08 | 0.4° | 0.3° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.9° | 179.9° |
| C04 | C05 | C06 | H061 | 179.5° | 179.8° |
| C08 | C03 | C04 | C02 | 179.7° | 179.7° |
| C08 | C03 | C02 | N09 | 109.9° | 39.7° |
| C08 | C03 | C02 | C01 | 127.1° | 80.3° |
| C08 | C03 | C02 | H021 | 9.1° | 159.7° |
| C08 | C03 | C04 | H041 | 179.6° | 179.8° |
| C03 | C08 | C07 | H071 | 179.7° | 179.7° |
| C04 | C03 | C02 | N09 | 70.4° | 140.0° |
| C04 | C03 | C02 | C01 | 52.7° | 100.0° |
| C04 | C03 | C02 | H021 | 170.6° | 20.0° |
| C03 | C04 | C05 | H051 | 180.0° | 179.9° |
| C04 | C03 | C08 | H081 | 179.8° | 179.9° |
| C03 | C02 | N09 | C10 | 94.5° | 155.0° |
| C03 | C02 | N09 | C01 | 121.1° | 120.0° |
| C03 | C02 | N09 | H021 | 118.6° | 120.0° |
| C03 | C02 | C01 | H021 | 118.4° | 120.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | C04 | H041 | 0.1° | 0.1° |
| C02 | C03 | C08 | H081 | 0.0° | 0.2° |
| C03 | C02 | N09 | H091 | 85.5° | 25.0° |
| O11 | C10 | C12 | N09 | 179.2° | 179.7° |
| O11 | C10 | C12 | O13 | 175.8° | 0.2° |
| O11 | C10 | N09 | C02 | 1.6° | 0.0° |
| O11 | C10 | N09 | H091 | 178.4° | 180.0° |
| O11 | C10 | C12 | H121 | 56.6° | 119.7° |
| O11 | C10 | C12 | H122 | 65.0° | 120.3° |
| C10 | C12 | O13 | H121 | 119.2° | 120.0° |
| C10 | C12 | O13 | H122 | 119.2° | 120.0° |
| C10 | C12 | O13 | C14 | 164.7° | 180.0° |
| C12 | C10 | N09 | C02 | 179.1° | 179.7° |
| C12 | C10 | N09 | H091 | 0.9° | 0.3° |
| C10 | C12 | H121 | H122 | 122.3° | 120.0° |
| O13 | C12 | C10 | N09 | 3.5° | 180.0° |
| O13 | C12 | H121 | H122 | 122.3° | 120.0° |
| C12 | O13 | C14 | H142 | 180.0° | 60.0° |
| C12 | O13 | C14 | H143 | 60.0° | 60.0° |
| C12 | O13 | C14 | H141 | 60.0° | 179.9° |
| C10 | N09 | C02 | H091 | 180.0° | 180.0° |
| C10 | N09 | C02 | C01 | 144.4° | 85.0° |
| C10 | N09 | C02 | H021 | 24.1° | 35.0° |
| N09 | C10 | C12 | H121 | 122.7° | 60.0° |
| N09 | C10 | C12 | H122 | 115.8° | 60.0° |
| C14 | O13 | C12 | H121 | 76.1° | 60.1° |
| C14 | O13 | C12 | H122 | 45.4° | 60.0° |
| O13 | C14 | H142 | H143 | 120.0° | 120.0° |
| O13 | C14 | H142 | H141 | 120.0° | 120.0° |
| O13 | C14 | H143 | H141 | 120.0° | 120.0° |
| N09 | C02 | C01 | H021 | 121.1° | 120.1° |
| N09 | C02 | C01 | H013 | 59.5° | 59.9° |
| N09 | C02 | C01 | H011 | 179.5° | 60.0° |
| N09 | C02 | C01 | H012 | 60.5° | 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 | N09 | H091 | 35.5° | 95.0° |
| H013 | C01 | H011 | H012 | 119.9° | 120.0° |
| H013 | C01 | C02 | H021 | 61.6° | 180.0° |
| H011 | C01 | C02 | H021 | 58.3° | 60.0° |
| H012 | C01 | C02 | H021 | 178.4° | 60.0° |
| H021 | C02 | N09 | H091 | 155.9° | 145.0° |
| H041 | C04 | C05 | H051 | 0.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.5° | 0.1° |
| H061 | C06 | C07 | H071 | 0.7° | 0.2° |
| H071 | C07 | C08 | H081 | 0.3° | 0.2° |
| H142 | C14 | H143 | H141 | 119.9° | 119.9° |
