OJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C02 | N14 | sing | 1.34Å | 1.45Å | |
| C03 | C04 | sing | 1.55Å | 1.45Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | C13 | sing | 1.54Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.47Å | |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | N14 | sing | 1.47Å | 1.43Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | 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) |
| O01 | C02 | C03 | 125.0° | 124.9° |
| O01 | C02 | N14 | 126.9° | 125.0° |
| C03 | C02 | N14 | 108.1° | 110.1° |
| C02 | C03 | C04 | 102.9° | 104.2° |
| C02 | C03 | H031 | 111.1° | 110.5° |
| C02 | C03 | H032 | 111.1° | 110.4° |
| C02 | N14 | C13 | 107.8° | 111.3° |
| C02 | N14 | H14 | 126.1° | 124.3° |
| C03 | C04 | C05 | 108.5° | 110.9° |
| C03 | C04 | C13 | 104.5° | 101.8° |
| C04 | C03 | H031 | 111.1° | 110.5° |
| C04 | C03 | H032 | 111.1° | 110.5° |
| C03 | C04 | H04 | 112.0° | 111.0° |
| C05 | C04 | C13 | 110.0° | 110.9° |
| C04 | C05 | C06 | 114.8° | 109.5° |
| C05 | C04 | H04 | 110.7° | 110.9° |
| C04 | C05 | H051 | 108.1° | 109.5° |
| C04 | C05 | H052 | 108.1° | 109.5° |
| C04 | C13 | N14 | 104.8° | 105.5° |
| C13 | C04 | H04 | 110.9° | 111.0° |
| C04 | C13 | H131 | 110.6° | 110.2° |
| C04 | C13 | H132 | 110.6° | 110.3° |
| C05 | C06 | C07 | 114.9° | 109.5° |
| C06 | C05 | H051 | 108.1° | 109.5° |
| C06 | C05 | H052 | 108.1° | 109.5° |
| C05 | C06 | H061 | 108.1° | 109.5° |
| C05 | C06 | H062 | 108.1° | 109.5° |
| C06 | C07 | C08 | 119.5° | 120.0° |
| C06 | C07 | C12 | 118.6° | 120.0° |
| C07 | C06 | H061 | 108.1° | 109.5° |
| C07 | C06 | H062 | 108.1° | 109.5° |
| C08 | C07 | C12 | 121.9° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C07 | C08 | H08 | 119.9° | 120.0° |
| C07 | C12 | C11 | 116.9° | 120.0° |
| C07 | C12 | H12 | 121.6° | 120.0° |
| C08 | C09 | C10 | 118.9° | 120.0° |
| C09 | C08 | H08 | 119.9° | 120.0° |
| C08 | C09 | H09 | 120.6° | 119.9° |
| C09 | C10 | C11 | 119.3° | 120.0° |
| C10 | C09 | H09 | 120.6° | 120.0° |
| C09 | C10 | H10 | 120.3° | 120.0° |
| C10 | C11 | C12 | 122.9° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C11 | H11 | 118.6° | 120.0° |
| C11 | C12 | H12 | 121.6° | 120.0° |
| C12 | C11 | H11 | 118.5° | 120.0° |
| C13 | N14 | H14 | 126.1° | 124.4° |
| N14 | C13 | H131 | 110.6° | 110.3° |
| N14 | C13 | H132 | 110.6° | 110.1° |
| H031 | C03 | H032 | 109.5° | 110.6° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 110.3° |
| H061 | C06 | H062 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N14 | 179.3° | 179.8° |
| O01 | C02 | C03 | C04 | 158.5° | 163.7° |
| O01 | C02 | N14 | C13 | 179.6° | 179.7° |
| O01 | C02 | C03 | H031 | 39.5° | 45.1° |
| O01 | C02 | C03 | H032 | 82.6° | 77.6° |
| O01 | C02 | N14 | H14 | 0.4° | 0.4° |
| C02 | C03 | C04 | H031 | 118.9° | 118.6° |
| C02 | C03 | C04 | H032 | 118.9° | 118.6° |
| C02 | C03 | C04 | C05 | 149.9° | 142.9° |
| C02 | C03 | C04 | C13 | 32.6° | 24.8° |
| C03 | C02 | N14 | C13 | 0.4° | 0.1° |
| C02 | C03 | H031 | H032 | 123.0° | 122.6° |
| C03 | C02 | N14 | H14 | 179.6° | 179.8° |
| C02 | C03 | C04 | H04 | 87.6° | 93.4° |
| N14 | C02 | C03 | C04 | 20.8° | 16.5° |
| C02 | N14 | C13 | C04 | 20.5° | 16.7° |
| C02 | N14 | C13 | H14 | 180.0° | 179.9° |
| N14 | C02 | C03 | H031 | 139.7° | 135.2° |
| N14 | C02 | C03 | H032 | 98.1° | 102.2° |
| C02 | N14 | C13 | H131 | 139.8° | 135.7° |
| C02 | N14 | C13 | H132 | 98.7° | 102.3° |
| C03 | C04 | C05 | C13 | 113.8° | 112.4° |
| C03 | C04 | C05 | H04 | 123.3° | 123.8° |
| C03 | C04 | C13 | H04 | 120.9° | 118.2° |
| C03 | C04 | C05 | C06 | 142.7° | 175.0° |
| C03 | C04 | C13 | N14 | 34.0° | 25.3° |
| C04 | C03 | H031 | H032 | 123.1° | 122.7° |
| C03 | C04 | C05 | H051 | 96.5° | 55.0° |
| C03 | C04 | C05 | H052 | 21.9° | 65.0° |
| C03 | C04 | C13 | H131 | 153.2° | 144.4° |
| C03 | C04 | C13 | H132 | 85.3° | 93.6° |
| C05 | C04 | C13 | H04 | 122.8° | 123.7° |
| C04 | C05 | C06 | H051 | 120.7° | 120.0° |
| C04 | C05 | C06 | H052 | 120.8° | 120.1° |
| C04 | C05 | C06 | C07 | 158.3° | 180.0° |
| C05 | C04 | C13 | N14 | 150.3° | 143.4° |
| C05 | C04 | C03 | H031 | 91.2° | 98.5° |
| C05 | C04 | C03 | H032 | 31.0° | 24.3° |
| C04 | C05 | H051 | H052 | 117.6° | 120.0° |
| C05 | C04 | C13 | H131 | 90.5° | 97.5° |
| C05 | C04 | C13 | H132 | 31.1° | 24.5° |
| C04 | C05 | C06 | H061 | 37.6° | 60.0° |
| C04 | C05 | C06 | H062 | 80.9° | 59.9° |
| C13 | C04 | C05 | C06 | 28.9° | 72.7° |
| C04 | C13 | N14 | H131 | 119.2° | 119.0° |
| C04 | C13 | N14 | H132 | 119.2° | 119.0° |
| C13 | C04 | C03 | H031 | 151.5° | 143.5° |
| C13 | C04 | C03 | H032 | 86.3° | 93.8° |
| C04 | C13 | N14 | H14 | 159.4° | 163.2° |
| C13 | C04 | C05 | H051 | 149.7° | 167.3° |
| C13 | C04 | C05 | H052 | 91.9° | 47.4° |
| C04 | C13 | H131 | H132 | 122.2° | 122.0° |
| C05 | C06 | C07 | H061 | 120.8° | 120.0° |
| C05 | C06 | C07 | H062 | 120.8° | 120.1° |
| C05 | C06 | C07 | C08 | 58.6° | 90.0° |
| C05 | C06 | C07 | C12 | 120.9° | 90.3° |
| C06 | C05 | C04 | H04 | 94.0° | 51.2° |
| C06 | C05 | H051 | H052 | 117.6° | 120.0° |
| C05 | C06 | H061 | H062 | 117.5° | 120.0° |
| C06 | C07 | C08 | C12 | 179.6° | 179.6° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C12 | C11 | 179.9° | 179.8° |
| C07 | C06 | C05 | H051 | 80.9° | 60.0° |
| C07 | C06 | C05 | H052 | 37.6° | 60.0° |
| C07 | C06 | H061 | H062 | 117.5° | 120.0° |
| C06 | C07 | C08 | H08 | 0.0° | 0.1° |
| C06 | C07 | C12 | H12 | 0.1° | 0.0° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.7° | 0.1° |
| C08 | C07 | C12 | C11 | 0.3° | 0.5° |
| C08 | C07 | C06 | H061 | 62.2° | 30.0° |
| C08 | C07 | C06 | H062 | 179.4° | 149.9° |
| C08 | C07 | C12 | H12 | 179.6° | 179.7° |
| C07 | C08 | C09 | H09 | 179.3° | 179.9° |
| C12 | C07 | C08 | C09 | 0.5° | 0.4° |
| C07 | C12 | C11 | C10 | 0.4° | 0.4° |
| C07 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C07 | C06 | H061 | 118.2° | 149.7° |
| C12 | C07 | C06 | H062 | 0.1° | 29.7° |
| C12 | C07 | C08 | H08 | 179.5° | 179.7° |
| C07 | C12 | C11 | H11 | 179.6° | 179.7° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.8° | 0.0° |
| C08 | C09 | C10 | H10 | 179.2° | 180.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.2° |
| C10 | C09 | C08 | H08 | 179.3° | 180.0° |
| C09 | C10 | C11 | H11 | 179.3° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.5° | 179.8° |
| C11 | C10 | C09 | H09 | 179.2° | 180.0° |
| C12 | C11 | C10 | H10 | 179.3° | 179.9° |
| N14 | C13 | C04 | H04 | 87.0° | 92.9° |
| N14 | C13 | H131 | H132 | 122.2° | 121.8° |
| H031 | C03 | C04 | H04 | 31.4° | 25.3° |
| H032 | C03 | C04 | H04 | 153.5° | 148.0° |
| H14 | N14 | C13 | H131 | 40.2° | 44.2° |
| H14 | N14 | C13 | H132 | 81.3° | 77.8° |
| H04 | C04 | C05 | H051 | 26.8° | 68.8° |
| H04 | C04 | C05 | H052 | 145.3° | 171.2° |
| H04 | C04 | C13 | H131 | 32.3° | 26.2° |
| H04 | C04 | C13 | H132 | 153.8° | 148.3° |
| H051 | C05 | C06 | H061 | 158.3° | 180.0° |
| H051 | C05 | C06 | H062 | 39.9° | 60.1° |
| H052 | C05 | C06 | H061 | 83.2° | 60.1° |
| H052 | C05 | C06 | H062 | 158.4° | 180.0° |
| H08 | C08 | C09 | H09 | 0.7° | 0.1° |
| H12 | C12 | C11 | H11 | 0.5° | 0.1° |
| H09 | C09 | C10 | H10 | 0.8° | 0.1° |
| H10 | C10 | C11 | H11 | 0.7° | 0.0° |
