JNM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.44Å | |
| C03 | C04 | sing | 1.51Å | 1.41Å | |
| C02 | C01 | sing | 1.53Å | 1.48Å | |
| C05 | C04 | doub | 1.38Å | 1.30Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.29Å | Aromatic |
| C04 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.25Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.35Å | |
| C13 | C09 | doub | 1.41Å | 1.36Å | Aromatic |
| C07 | O08 | sing | 1.36Å | 1.16Å | |
| C07 | C09 | sing | 1.41Å | 1.33Å | Aromatic |
| C09 | C10 | sing | 1.46Å | 1.49Å | |
| C10 | O11 | doub | 1.21Å | 1.21Å | |
| C10 | C12 | sing | 1.51Å | 1.54Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 118.7° | 109.4° |
| C03 | C02 | C01 | 112.4° | 109.4° |
| C03 | C02 | H022 | 108.7° | 109.4° |
| C03 | C02 | H021 | 108.7° | 109.5° |
| C02 | C03 | H031 | 107.1° | 109.4° |
| C02 | C03 | H032 | 107.1° | 109.5° |
| C03 | C04 | C05 | 117.4° | 119.9° |
| C03 | C04 | C13 | 125.2° | 119.9° |
| C04 | C03 | H031 | 107.2° | 109.5° |
| C04 | C03 | H032 | 107.1° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H022 | 108.7° | 109.5° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| C04 | C05 | C06 | 121.5° | 120.6° |
| C05 | C04 | C13 | 117.4° | 120.2° |
| C04 | C05 | H051 | 119.2° | 119.7° |
| C05 | C06 | C07 | 121.2° | 120.3° |
| C06 | C05 | H051 | 119.3° | 119.8° |
| C05 | C06 | H061 | 119.4° | 119.8° |
| C04 | C13 | O14 | 119.0° | 120.1° |
| C04 | C13 | C09 | 120.9° | 119.8° |
| C06 | C07 | O08 | 115.1° | 120.1° |
| C06 | C07 | C09 | 124.3° | 119.7° |
| C07 | C06 | H061 | 119.4° | 119.9° |
| O14 | C13 | C09 | 120.0° | 120.1° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C13 | C09 | C07 | 114.4° | 119.4° |
| C13 | C09 | C10 | 119.4° | 120.3° |
| O08 | C07 | C09 | 120.6° | 120.1° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C09 | C10 | 126.0° | 120.3° |
| C09 | C10 | O11 | 119.8° | 120.1° |
| C09 | C10 | C12 | 130.3° | 120.0° |
| O11 | C10 | C12 | 109.4° | 119.9° |
| C10 | C12 | H123 | 109.5° | 109.5° |
| C10 | C12 | H121 | 109.5° | 109.5° |
| C10 | C12 | H122 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.6° |
| H022 | C02 | H021 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H031 | 121.3° | 119.9° |
| C02 | C03 | C04 | H032 | 121.3° | 120.0° |
| C03 | C02 | C01 | H022 | 120.4° | 119.9° |
| C03 | C02 | C01 | H021 | 120.5° | 120.1° |
| C02 | C03 | C04 | C05 | 77.1° | 95.0° |
| C02 | C03 | C04 | C13 | 103.3° | 84.9° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.1° |
| C03 | C02 | H022 | H021 | 118.6° | 120.1° |
| C02 | C03 | H031 | H032 | 115.8° | 120.0° |
| C04 | C03 | C02 | C01 | 86.4° | 180.0° |
| C03 | C04 | C05 | C13 | 179.6° | 180.0° |
| C03 | C04 | C05 | C06 | 176.6° | 180.0° |
| C03 | C04 | C13 | O14 | 2.0° | 0.0° |
| C03 | C04 | C13 | C09 | 179.3° | 179.7° |
| C04 | C03 | C02 | H022 | 153.1° | 60.1° |
| C04 | C03 | C02 | H021 | 34.0° | 59.9° |
| C04 | C03 | H031 | H032 | 115.8° | 120.1° |
| C03 | C04 | C05 | H051 | 3.4° | 0.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.7° | 120.0° |
| C01 | C02 | C03 | H031 | 152.2° | 60.1° |
| C01 | C02 | C03 | H032 | 34.9° | 60.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 5.3° | 0.1° |
| C05 | C04 | C13 | O14 | 177.6° | 179.9° |
| C05 | C04 | C13 | C09 | 0.3° | 0.2° |
| C05 | C04 | C03 | H031 | 44.2° | 145.1° |
| C05 | C04 | C03 | H032 | 161.6° | 25.0° |
| C04 | C05 | C06 | H061 | 174.7° | 179.9° |
| C06 | C05 | C04 | C13 | 3.0° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | O08 | 176.2° | 180.0° |
| C05 | C06 | C07 | C09 | 4.8° | 0.3° |
| C04 | C13 | O14 | C09 | 177.3° | 179.7° |
| C04 | C13 | C09 | C07 | 0.3° | 0.5° |
| C04 | C13 | C09 | C10 | 176.1° | 179.7° |
| C13 | C04 | C03 | H031 | 135.4° | 34.9° |
| C13 | C04 | C03 | H032 | 18.0° | 155.0° |
| C13 | C04 | C05 | H051 | 177.0° | 180.0° |
| C04 | C13 | O14 | H141 | 179.6° | 89.7° |
| C06 | C07 | C09 | C13 | 1.9° | 0.6° |
| C06 | C07 | O08 | C09 | 179.0° | 179.7° |
| C06 | C07 | C09 | C10 | 173.5° | 179.7° |
| C07 | C06 | C05 | H051 | 174.7° | 180.0° |
| C06 | C07 | O08 | H081 | 180.0° | 90.0° |
| O14 | C13 | C09 | C07 | 177.0° | 179.7° |
| O14 | C13 | C09 | C10 | 1.2° | 0.0° |
| C13 | C09 | C07 | O08 | 179.1° | 179.7° |
| C13 | C09 | C07 | C10 | 175.5° | 179.7° |
| C13 | C09 | C10 | O11 | 8.0° | 0.0° |
| C13 | C09 | C10 | C12 | 162.9° | 179.7° |
| C09 | C13 | O14 | H141 | 2.3° | 90.0° |
| O08 | C07 | C09 | C10 | 5.4° | 0.0° |
| O08 | C07 | C06 | H061 | 3.7° | 0.1° |
| C07 | C09 | C10 | O11 | 176.7° | 179.8° |
| C07 | C09 | C10 | C12 | 12.4° | 0.0° |
| C09 | C07 | C06 | H061 | 175.2° | 179.8° |
| C09 | C07 | O08 | H081 | 1.0° | 89.7° |
| C09 | C10 | O11 | C12 | 172.7° | 179.7° |
| C09 | C10 | C12 | H123 | 171.7° | 179.8° |
| C09 | C10 | C12 | H121 | 68.3° | 59.7° |
| C09 | C10 | C12 | H122 | 51.6° | 60.3° |
| O11 | C10 | C12 | H123 | 0.0° | 0.1° |
| O11 | C10 | C12 | H121 | 120.0° | 120.0° |
| O11 | C10 | C12 | H122 | 120.0° | 120.0° |
| C10 | C12 | H123 | H121 | 120.0° | 120.1° |
| C10 | C12 | H123 | H122 | 120.0° | 120.0° |
| C10 | C12 | H121 | H122 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H011 | C01 | C02 | H022 | 59.6° | 60.0° |
| H011 | C01 | C02 | H021 | 59.5° | 60.0° |
| H012 | C01 | C02 | H022 | 179.5° | 59.9° |
| H012 | C01 | C02 | H021 | 60.4° | 179.9° |
| H013 | C01 | C02 | H022 | 60.4° | 180.0° |
| H013 | C01 | C02 | H021 | 179.5° | 60.0° |
| H022 | C02 | C03 | H031 | 31.8° | 180.0° |
| H022 | C02 | C03 | H032 | 85.6° | 60.0° |
| H021 | C02 | C03 | H031 | 87.3° | 60.0° |
| H021 | C02 | C03 | H032 | 155.4° | 180.0° |
| H051 | C05 | C06 | H061 | 5.3° | 0.1° |
| H123 | C12 | H121 | H122 | 120.0° | 119.9° |
