JNP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C05 | doub | 1.21Å | 1.22Å | |
| C08 | C09 | doub | 1.37Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C07 | sing | 1.47Å | 1.48Å | |
| C05 | C04 | sing | 1.52Å | 1.52Å | |
| C07 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.38Å | |
| C10 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C02 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.37Å | |
| O14 | C02 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C05 | C07 | 121.6° | 121.8° |
| O06 | C05 | C04 | 122.7° | 121.7° |
| C09 | C08 | C07 | 121.0° | 119.7° |
| C08 | C09 | C10 | 118.7° | 120.3° |
| C09 | C08 | H081 | 119.5° | 120.1° |
| C08 | C09 | H091 | 120.6° | 119.9° |
| C08 | C07 | C05 | 119.4° | 120.6° |
| C08 | C07 | C13 | 120.3° | 120.4° |
| C07 | C08 | H081 | 119.5° | 120.2° |
| C09 | C10 | O11 | 118.8° | 119.7° |
| C09 | C10 | C12 | 121.9° | 120.6° |
| C10 | C09 | H091 | 120.7° | 119.8° |
| C07 | C05 | C04 | 115.7° | 116.5° |
| C05 | C07 | C13 | 120.2° | 119.0° |
| C05 | C04 | C02 | 110.3° | 107.2° |
| C05 | C04 | H041 | 109.3° | 109.9° |
| C05 | C04 | H042 | 109.3° | 110.0° |
| C07 | C13 | C12 | 120.8° | 119.1° |
| C07 | C13 | O14 | 120.2° | 120.8° |
| O11 | C10 | C12 | 119.3° | 119.7° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C12 | C13 | 117.2° | 119.9° |
| C10 | C12 | H121 | 121.4° | 120.1° |
| C04 | C02 | O14 | 109.5° | 109.3° |
| C04 | C02 | C03 | 108.7° | 109.5° |
| C04 | C02 | C01 | 112.1° | 109.5° |
| C02 | C04 | H041 | 109.3° | 109.9° |
| C02 | C04 | H042 | 109.2° | 109.9° |
| C12 | C13 | O14 | 119.0° | 120.0° |
| C13 | C12 | H121 | 121.4° | 120.0° |
| C13 | O14 | C02 | 113.3° | 118.7° |
| O14 | C02 | C03 | 109.1° | 109.5° |
| O14 | C02 | C01 | 109.2° | 109.5° |
| C03 | C02 | C01 | 108.2° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C05 | C07 | C08 | 7.1° | 11.7° |
| O06 | C05 | C07 | C04 | 179.1° | 180.0° |
| O06 | C05 | C07 | C13 | 172.4° | 167.9° |
| O06 | C05 | C04 | C02 | 160.5° | 139.9° |
| O06 | C05 | C04 | H041 | 40.4° | 100.7° |
| O06 | C05 | C04 | H042 | 79.4° | 20.4° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | C05 | 179.8° | 179.7° |
| C09 | C08 | C07 | C13 | 0.4° | 0.1° |
| C08 | C09 | C10 | O11 | 180.0° | 179.8° |
| C08 | C09 | C10 | C12 | 0.0° | 0.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C08 | C07 | C05 | C13 | 179.4° | 179.6° |
| C08 | C07 | C05 | C04 | 173.8° | 168.3° |
| C08 | C07 | C13 | C12 | 0.6° | 0.1° |
| C08 | C07 | C13 | O14 | 179.9° | 179.8° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C09 | C10 | O11 | C12 | 180.0° | 179.8° |
| C09 | C10 | C12 | C13 | 0.1° | 0.2° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C10 | O11 | H111 | 180.0° | 90.2° |
| C09 | C10 | C12 | H121 | 179.9° | 179.8° |
| C07 | C05 | C04 | C02 | 20.4° | 40.2° |
| C05 | C07 | C13 | C12 | 180.0° | 179.6° |
| C05 | C07 | C13 | O14 | 0.6° | 0.6° |
| C07 | C05 | C04 | H041 | 140.5° | 79.2° |
| C07 | C05 | C04 | H042 | 99.7° | 159.6° |
| C05 | C07 | C08 | H081 | 0.2° | 0.4° |
| C04 | C05 | C07 | C13 | 6.7° | 12.1° |
| C05 | C04 | C02 | H041 | 120.1° | 119.4° |
| C05 | C04 | C02 | H042 | 120.1° | 119.5° |
| C05 | C04 | C02 | O14 | 54.6° | 58.8° |
| C05 | C04 | C02 | C03 | 173.7° | 178.7° |
| C05 | C04 | C02 | C01 | 66.8° | 61.2° |
| C05 | C04 | H041 | H042 | 119.6° | 121.2° |
| C07 | C13 | C12 | C10 | 0.4° | 0.2° |
| C07 | C13 | C12 | O14 | 179.4° | 179.8° |
| C07 | C13 | O14 | C02 | 35.9° | 22.3° |
| C13 | C07 | C08 | H081 | 179.6° | 180.0° |
| C07 | C13 | C12 | H121 | 179.6° | 179.8° |
| O11 | C10 | C12 | C13 | 179.9° | 180.0° |
| O11 | C10 | C09 | H091 | 0.0° | 0.0° |
| O11 | C10 | C12 | H121 | 0.1° | 0.0° |
| C10 | C12 | C13 | H121 | 180.0° | 180.0° |
| C10 | C12 | C13 | O14 | 179.8° | 179.6° |
| C12 | C10 | C09 | H091 | 180.0° | 179.9° |
| C12 | C10 | O11 | H111 | 0.0° | 89.9° |
| C04 | C02 | O14 | C13 | 63.6° | 52.5° |
| C04 | C02 | O14 | C03 | 118.8° | 119.9° |
| C04 | C02 | O14 | C01 | 123.1° | 120.0° |
| C04 | C02 | C03 | C01 | 122.0° | 120.1° |
| C04 | C02 | C01 | H013 | 180.0° | 180.0° |
| C04 | C02 | C01 | H011 | 60.0° | 59.9° |
| C04 | C02 | C01 | H012 | 60.0° | 60.1° |
| C04 | C02 | C03 | H032 | 180.0° | 60.1° |
| C04 | C02 | C03 | H033 | 60.0° | 59.9° |
| C04 | C02 | C03 | H031 | 60.0° | 179.9° |
| C02 | C04 | H041 | H042 | 119.6° | 121.1° |
| C12 | C13 | O14 | C02 | 143.5° | 157.8° |
| C13 | O14 | C02 | C03 | 177.6° | 172.5° |
| C13 | O14 | C02 | C01 | 59.6° | 67.5° |
| O14 | C13 | C12 | H121 | 0.2° | 0.4° |
| O14 | C02 | C03 | C01 | 118.7° | 120.0° |
| O14 | C02 | C01 | H013 | 58.5° | 60.1° |
| O14 | C02 | C01 | H011 | 61.6° | 60.0° |
| O14 | C02 | C01 | H012 | 178.4° | 179.9° |
| O14 | C02 | C03 | H032 | 60.7° | 180.0° |
| O14 | C02 | C03 | H033 | 179.3° | 59.9° |
| O14 | C02 | C03 | H031 | 59.3° | 60.1° |
| O14 | C02 | C04 | H041 | 174.7° | 60.6° |
| O14 | C02 | C04 | H042 | 65.5° | 178.2° |
| C03 | C02 | C01 | H013 | 60.2° | 60.0° |
| C03 | C02 | C01 | H011 | 179.8° | 180.0° |
| C03 | C02 | C01 | H012 | 59.8° | 60.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 66.2° | 59.3° |
| C03 | C02 | C04 | H042 | 53.5° | 61.8° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C01 | C02 | C03 | H032 | 58.0° | 60.0° |
| C01 | C02 | C03 | H033 | 62.0° | 180.0° |
| C01 | C02 | C03 | H031 | 178.0° | 60.0° |
| C01 | C02 | C04 | H041 | 53.3° | 179.4° |
| C01 | C02 | C04 | H042 | 173.1° | 58.3° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H032 | C03 | H033 | H031 | 120.0° | 119.9° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
