NYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.47Å | 1.50Å | |
| C01 | C04 | sing | 1.53Å | 1.51Å | |
| C02 | N03 | trip | 1.14Å | 1.13Å | |
| C04 | C05 | sing | 1.51Å | 1.46Å | |
| C04 | C12 | sing | 1.51Å | 1.50Å | |
| C05 | N06 | sing | 1.34Å | 1.42Å | |
| C05 | O13 | doub | 1.21Å | 1.21Å | |
| N06 | C07 | sing | 1.40Å | 1.48Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C04 | 113.9° | 109.5° |
| C01 | C02 | N03 | 178.7° | 179.9° |
| C02 | C01 | H01 | 108.4° | 109.5° |
| C02 | C01 | H01A | 108.3° | 109.4° |
| C01 | C04 | C05 | 106.2° | 110.5° |
| C01 | C04 | C12 | 113.5° | 110.5° |
| C04 | C01 | H01 | 108.4° | 109.5° |
| C04 | C01 | H01A | 108.4° | 109.4° |
| C01 | C04 | H04 | 109.9° | 110.4° |
| C05 | C04 | C12 | 106.2° | 104.1° |
| C04 | C05 | N06 | 109.0° | 107.1° |
| C04 | C05 | O13 | 124.7° | 126.4° |
| C05 | C04 | H04 | 110.7° | 110.5° |
| C04 | C12 | C07 | 108.2° | 106.3° |
| C04 | C12 | C11 | 132.8° | 132.8° |
| C12 | C04 | H04 | 110.1° | 110.6° |
| N06 | C05 | O13 | 126.3° | 126.4° |
| C05 | N06 | C07 | 108.0° | 112.2° |
| C05 | N06 | HN06 | 126.0° | 123.9° |
| N06 | C07 | C08 | 130.3° | 130.9° |
| N06 | C07 | C12 | 108.6° | 110.2° |
| C07 | N06 | HN06 | 126.0° | 123.9° |
| C08 | C07 | C12 | 121.1° | 118.9° |
| C07 | C08 | C09 | 119.4° | 120.2° |
| C07 | C08 | H08 | 120.3° | 119.9° |
| C07 | C12 | C11 | 119.0° | 120.8° |
| C08 | C09 | C10 | 119.9° | 120.3° |
| C09 | C08 | H08 | 120.3° | 119.9° |
| C08 | C09 | H09 | 120.0° | 119.8° |
| C09 | C10 | C11 | 120.7° | 119.8° |
| C10 | C09 | H09 | 120.0° | 119.8° |
| C09 | C10 | H10 | 119.7° | 120.1° |
| C10 | C11 | C12 | 119.8° | 119.9° |
| C11 | C10 | H10 | 119.6° | 120.1° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.1° |
| H01 | C01 | H01A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C04 | H01 | 120.7° | 120.1° |
| C02 | C01 | C04 | H01A | 120.6° | 119.9° |
| C02 | C01 | C04 | C05 | 178.7° | 66.4° |
| C02 | C01 | C04 | C12 | 62.4° | 178.9° |
| C02 | C01 | H01 | H01A | 118.0° | 120.0° |
| C02 | C01 | C04 | H04 | 61.5° | 56.2° |
| C04 | C01 | C02 | N03 | 24.4° | 89.2° |
| C01 | C04 | C05 | C12 | 121.2° | 118.7° |
| C01 | C04 | C05 | H04 | 119.3° | 122.5° |
| C01 | C04 | C12 | H04 | 123.8° | 122.6° |
| C01 | C04 | C05 | N06 | 122.3° | 118.7° |
| C01 | C04 | C05 | O13 | 58.7° | 61.3° |
| C01 | C04 | C12 | C07 | 117.2° | 118.7° |
| C01 | C04 | C12 | C11 | 63.9° | 61.3° |
| C04 | C01 | H01 | H01A | 118.0° | 120.0° |
| N03 | C02 | C01 | H01 | 145.1° | 30.9° |
| N03 | C02 | C01 | H01A | 96.2° | 150.9° |
| C05 | C04 | C12 | H04 | 119.9° | 118.7° |
| C04 | C05 | N06 | O13 | 179.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.9° | 0.0° |
| C05 | C04 | C12 | C07 | 0.9° | 0.0° |
| C05 | C04 | C12 | C11 | 179.8° | 180.0° |
| C05 | C04 | C01 | H01 | 58.0° | 173.5° |
| C05 | C04 | C01 | H01A | 60.6° | 53.5° |
| C04 | C05 | N06 | HN06 | 179.1° | 180.0° |
| C12 | C04 | C05 | N06 | 1.1° | 0.0° |
| C12 | C04 | C05 | O13 | 179.9° | 180.0° |
| C04 | C12 | C07 | N06 | 0.4° | 0.0° |
| C04 | C12 | C07 | C08 | 179.5° | 180.0° |
| C04 | C12 | C07 | C11 | 179.0° | 180.0° |
| C04 | C12 | C11 | C10 | 178.7° | 180.0° |
| C12 | C04 | C01 | H01 | 58.3° | 58.9° |
| C12 | C04 | C01 | H01A | 177.0° | 61.1° |
| C04 | C12 | C11 | H11 | 1.3° | 0.0° |
| C05 | N06 | C07 | HN06 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 179.9° | 180.0° |
| C05 | N06 | C07 | C12 | 0.3° | 0.0° |
| N06 | C05 | C04 | H04 | 118.4° | 118.8° |
| O13 | C05 | N06 | C07 | 179.9° | 180.0° |
| O13 | C05 | C04 | H04 | 60.6° | 61.2° |
| O13 | C05 | N06 | HN06 | 0.1° | 0.0° |
| N06 | C07 | C08 | C12 | 179.8° | 180.0° |
| N06 | C07 | C08 | C09 | 179.1° | 180.0° |
| N06 | C07 | C12 | C11 | 179.4° | 180.0° |
| N06 | C07 | C08 | H08 | 0.9° | 0.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C08 | C07 | C12 | C11 | 0.4° | 0.0° |
| C08 | C07 | N06 | HN06 | 0.1° | 0.0° |
| C07 | C08 | C09 | H09 | 179.6° | 180.0° |
| C12 | C07 | C08 | C09 | 0.7° | 0.1° |
| C07 | C12 | C11 | C10 | 0.1° | 0.0° |
| C07 | C12 | C04 | H04 | 119.0° | 118.7° |
| C12 | C07 | N06 | HN06 | 179.7° | 180.0° |
| C12 | C07 | C08 | H08 | 179.3° | 180.0° |
| C07 | C12 | C11 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C08 | H08 | 179.5° | 180.0° |
| C09 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C09 | H09 | 180.0° | 180.0° |
| C11 | C12 | C04 | H04 | 59.9° | 61.3° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| H01 | C01 | C04 | H04 | 177.8° | 63.9° |
| H01A | C01 | C04 | H04 | 59.1° | 176.1° |
| H08 | C08 | C09 | H09 | 0.5° | 0.0° |
| H09 | C09 | C10 | H10 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
