JMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.27Å | |
| O08 | C07 | sing | 1.43Å | 1.45Å | |
| C02 | N04 | sing | 1.35Å | 1.34Å | |
| C02 | C01 | sing | 1.51Å | 1.47Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C05 | C06 | sing | 1.55Å | 1.51Å | |
| C07 | C06 | sing | 1.53Å | 1.49Å | |
| N04 | C18 | sing | 1.47Å | 1.56Å | |
| C06 | C09 | sing | 1.55Å | 1.54Å | |
| C18 | C09 | sing | 1.56Å | 1.50Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C09 | O10 | sing | 1.44Å | 1.43Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O10 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.35Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | N04 | 124.1° | 120.0° |
| O03 | C02 | C01 | 120.2° | 120.0° |
| O08 | C07 | C06 | 104.9° | 109.5° |
| O08 | C07 | H072 | 110.6° | 109.5° |
| O08 | C07 | H071 | 110.6° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| N04 | C02 | C01 | 115.7° | 120.0° |
| C02 | N04 | C05 | 123.6° | 125.5° |
| C02 | N04 | C18 | 128.6° | 125.6° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| N04 | C05 | C06 | 105.7° | 104.8° |
| C05 | N04 | C18 | 107.9° | 108.9° |
| N04 | C05 | H052 | 110.4° | 110.4° |
| N04 | C05 | H051 | 110.4° | 110.4° |
| C05 | C06 | C07 | 108.0° | 111.0° |
| C05 | C06 | C09 | 100.0° | 101.8° |
| C06 | C05 | H052 | 110.4° | 110.3° |
| C06 | C05 | H051 | 110.4° | 110.4° |
| C05 | C06 | H061 | 110.5° | 110.9° |
| C07 | C06 | C09 | 116.8° | 110.9° |
| C07 | C06 | H061 | 110.8° | 110.9° |
| C06 | C07 | H072 | 110.6° | 109.4° |
| C06 | C07 | H071 | 110.6° | 109.5° |
| N04 | C18 | C09 | 102.7° | 107.2° |
| N04 | C18 | C17 | 124.8° | 109.8° |
| N04 | C18 | H181 | 108.7° | 111.9° |
| C06 | C09 | C18 | 105.5° | 102.8° |
| C06 | C09 | O10 | 117.5° | 108.6° |
| C09 | C06 | H061 | 110.1° | 111.0° |
| C06 | C09 | H091 | 108.0° | 113.6° |
| C09 | C18 | C17 | 100.7° | 102.0° |
| C18 | C09 | O10 | 107.7° | 102.8° |
| C18 | C09 | H091 | 108.4° | 114.7° |
| C09 | C18 | H181 | 109.3° | 112.2° |
| C18 | C17 | C16 | 132.4° | 132.1° |
| C18 | C17 | C11 | 107.9° | 107.2° |
| C17 | C18 | H181 | 109.4° | 113.2° |
| C09 | O10 | C11 | 105.1° | 109.7° |
| O10 | C09 | H091 | 109.4° | 113.3° |
| C17 | C16 | C15 | 121.5° | 120.1° |
| C16 | C17 | C11 | 119.7° | 120.7° |
| C17 | C16 | H161 | 119.3° | 119.9° |
| C16 | C15 | C14 | 118.6° | 119.8° |
| C16 | C15 | H151 | 120.7° | 120.1° |
| C15 | C16 | H161 | 119.3° | 120.0° |
| C17 | C11 | O10 | 112.8° | 111.3° |
| C17 | C11 | C12 | 118.6° | 118.9° |
| C15 | C14 | C12 | 118.7° | 120.3° |
| C14 | C15 | H151 | 120.7° | 120.1° |
| C15 | C14 | H141 | 120.6° | 119.9° |
| O10 | C11 | C12 | 128.5° | 129.9° |
| C11 | C12 | C14 | 122.9° | 120.3° |
| C11 | C12 | F13 | 123.1° | 119.8° |
| C14 | C12 | F13 | 114.0° | 119.9° |
| C12 | C14 | H141 | 120.6° | 119.8° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 110.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | N04 | C01 | 177.3° | 180.0° |
| O03 | C02 | N04 | C05 | 0.9° | 180.0° |
| O03 | C02 | N04 | C18 | 178.4° | 0.1° |
| O03 | C02 | C01 | H012 | 0.0° | 90.0° |
| O03 | C02 | C01 | H013 | 120.0° | 30.0° |
| O03 | C02 | C01 | H011 | 120.0° | 150.0° |
| O08 | C07 | C06 | C05 | 75.1° | 66.4° |
| O08 | C07 | C06 | H072 | 119.3° | 120.0° |
| O08 | C07 | C06 | H071 | 119.3° | 120.0° |
| O08 | C07 | C06 | C09 | 173.3° | 178.9° |
| O08 | C07 | C06 | H061 | 46.1° | 57.3° |
| O08 | C07 | H072 | H071 | 122.1° | 120.1° |
| C02 | N04 | C05 | C18 | 179.5° | 179.9° |
| C02 | N04 | C05 | C06 | 154.3° | 155.2° |
| C02 | N04 | C18 | C09 | 179.6° | 177.9° |
| C02 | N04 | C18 | C17 | 67.6° | 72.0° |
| N04 | C02 | C01 | H012 | 177.4° | 90.0° |
| N04 | C02 | C01 | H013 | 57.4° | 150.1° |
| N04 | C02 | C01 | H011 | 62.5° | 30.0° |
| C02 | N04 | C05 | H052 | 34.9° | 86.0° |
| C02 | N04 | C05 | H051 | 86.3° | 36.4° |
| C02 | N04 | C18 | H181 | 63.8° | 54.6° |
| C01 | C02 | N04 | C05 | 178.2° | 0.1° |
| C01 | C02 | N04 | C18 | 1.1° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| N04 | C05 | C06 | H052 | 119.4° | 118.8° |
| N04 | C05 | C06 | H051 | 119.4° | 118.8° |
| N04 | C05 | C06 | C07 | 162.9° | 81.0° |
| N04 | C05 | C06 | C09 | 40.3° | 37.2° |
| C05 | N04 | C18 | C09 | 1.0° | 2.0° |
| C05 | N04 | C18 | C17 | 111.8° | 108.1° |
| N04 | C05 | H052 | H051 | 121.7° | 122.4° |
| N04 | C05 | C06 | H061 | 75.8° | 155.3° |
| C05 | N04 | C18 | H181 | 116.7° | 125.4° |
| C05 | C06 | C07 | C09 | 111.6° | 112.5° |
| C05 | C06 | C07 | H061 | 121.2° | 123.8° |
| C06 | C05 | N04 | C18 | 25.2° | 24.7° |
| C05 | C06 | C09 | H061 | 116.4° | 118.1° |
| C05 | C06 | C09 | C18 | 41.1° | 35.0° |
| C05 | C06 | C09 | O10 | 161.1° | 73.4° |
| C06 | C05 | H052 | H051 | 121.8° | 122.3° |
| C05 | C06 | C07 | H072 | 165.7° | 53.5° |
| C05 | C06 | C07 | H071 | 44.2° | 173.5° |
| C05 | C06 | C09 | H091 | 74.6° | 159.5° |
| C07 | C06 | C09 | H061 | 127.5° | 123.7° |
| C07 | C06 | C09 | C18 | 157.2° | 83.1° |
| C07 | C06 | C09 | O10 | 82.8° | 168.5° |
| C07 | C06 | C05 | H052 | 77.7° | 160.2° |
| C07 | C06 | C05 | H051 | 43.5° | 37.9° |
| C06 | C07 | H072 | H071 | 122.1° | 120.0° |
| C06 | C07 | O08 | H081 | 180.0° | 180.0° |
| C07 | C06 | C09 | H091 | 41.5° | 41.4° |
| N04 | C18 | C09 | C06 | 26.3° | 21.3° |
| N04 | C18 | C09 | C17 | 129.6° | 115.4° |
| N04 | C18 | C09 | H181 | 115.2° | 123.2° |
| N04 | C18 | C17 | H181 | 131.1° | 125.8° |
| N04 | C18 | C09 | O10 | 152.5° | 91.5° |
| N04 | C18 | C17 | C16 | 51.1° | 81.5° |
| N04 | C18 | C17 | C11 | 127.9° | 98.9° |
| C18 | N04 | C05 | H052 | 144.6° | 94.0° |
| C18 | N04 | C05 | H051 | 94.2° | 143.5° |
| N04 | C18 | C09 | H091 | 89.2° | 145.1° |
| C06 | C09 | C18 | O10 | 126.3° | 112.8° |
| C06 | C09 | C18 | H091 | 115.4° | 123.8° |
| C06 | C09 | C18 | C17 | 103.3° | 136.7° |
| C06 | C09 | O10 | H091 | 123.5° | 127.3° |
| C06 | C09 | O10 | C11 | 95.2° | 134.8° |
| C09 | C06 | C05 | H052 | 159.7° | 81.6° |
| C09 | C06 | C05 | H051 | 79.1° | 156.0° |
| C09 | C06 | C07 | H072 | 54.0° | 58.9° |
| C09 | C06 | C07 | H071 | 67.4° | 61.1° |
| C06 | C09 | C18 | H181 | 141.5° | 101.8° |
| C09 | C18 | C17 | H181 | 115.1° | 120.8° |
| C18 | C09 | O10 | H091 | 117.6° | 124.3° |
| C09 | C18 | C17 | C16 | 164.8° | 165.1° |
| C09 | C18 | C17 | C11 | 14.1° | 14.5° |
| C18 | C09 | O10 | C11 | 23.6° | 26.4° |
| C18 | C09 | C06 | H061 | 75.3° | 153.1° |
| C17 | C18 | C09 | O10 | 22.9° | 23.9° |
| C18 | C17 | C16 | C11 | 178.9° | 179.5° |
| C18 | C17 | C16 | C15 | 178.6° | 179.1° |
| C18 | C17 | C11 | O10 | 0.3° | 1.1° |
| C18 | C17 | C11 | C12 | 178.6° | 178.8° |
| C17 | C18 | C09 | H091 | 141.2° | 99.5° |
| C18 | C17 | C16 | H161 | 1.5° | 0.9° |
| C09 | O10 | C11 | C17 | 14.6° | 18.3° |
| C09 | O10 | C11 | C12 | 163.4° | 161.7° |
| O10 | C09 | C06 | H061 | 44.7° | 44.8° |
| O10 | C09 | C18 | H181 | 92.2° | 145.4° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C11 | O10 | 178.8° | 179.2° |
| C16 | C17 | C11 | C12 | 0.5° | 0.8° |
| C17 | C16 | C15 | H151 | 179.9° | 179.7° |
| C16 | C17 | C18 | H181 | 80.1° | 44.3° |
| C15 | C16 | C17 | C11 | 0.3° | 0.4° |
| C16 | C15 | C14 | H151 | 180.0° | 179.6° |
| C16 | C15 | C14 | C12 | 0.3° | 0.1° |
| C16 | C15 | C14 | H141 | 179.8° | 179.9° |
| C17 | C11 | O10 | C12 | 178.0° | 180.0° |
| C17 | C11 | C12 | C14 | 0.4° | 0.9° |
| C17 | C11 | C12 | F13 | 179.1° | 179.6° |
| C11 | C17 | C16 | H161 | 179.7° | 179.6° |
| C11 | C17 | C18 | H181 | 100.9° | 135.3° |
| C15 | C14 | C12 | C11 | 0.0° | 0.5° |
| C15 | C14 | C12 | H141 | 180.0° | 180.0° |
| C15 | C14 | C12 | F13 | 178.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.9° |
| O10 | C11 | C12 | C14 | 178.3° | 179.2° |
| O10 | C11 | C12 | F13 | 3.0° | 0.3° |
| C11 | O10 | C09 | H091 | 141.2° | 97.9° |
| C11 | C12 | C14 | F13 | 178.8° | 179.5° |
| C11 | C12 | C14 | H141 | 180.0° | 179.5° |
| C12 | C14 | C15 | H151 | 179.7° | 179.7° |
| F13 | C12 | C14 | H141 | 1.2° | 0.0° |
| H151 | C15 | C14 | H141 | 0.3° | 0.3° |
| H151 | C15 | C16 | H161 | 0.1° | 0.3° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H052 | C05 | C06 | H061 | 43.6° | 36.5° |
| H051 | C05 | C06 | H061 | 164.8° | 85.8° |
| H061 | C06 | C07 | H072 | 73.1° | 177.3° |
| H061 | C06 | C07 | H071 | 165.4° | 62.7° |
| H061 | C06 | C09 | H091 | 169.0° | 82.4° |
| H072 | C07 | O08 | H081 | 60.8° | 60.1° |
| H071 | C07 | O08 | H081 | 60.7° | 60.0° |
| H091 | C09 | C18 | H181 | 26.1° | 21.9° |
